Entering Gaussian System, Link 0=g16 Initial command: /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/itorrence/job_41114733/Gau-2033287.inp" -scrdir="/scratch/itorrence/job_41114733/" Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 2033288. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Jul-2025 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=24GB ---------------------------------------------------------------------- # irc=(forward,calcfc,maxpoints=512,lqa,nogradstop) mpw1pw91/6-31+g(d, p) ---------------------------------------------------------------------- 1/10=4,18=10,22=1,26=3,38=1,42=512,44=3,45=2,108=-1,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,26=3,42=512,44=3,45=2,108=-1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/18=10,22=1,26=3,42=512,44=3,45=2,108=-1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.75761 -0.44489 -0.33449 C -1.94223 1.0389 -0.03754 C -1.80468 -0.02576 0.77621 C -1.66302 -1.40506 0.19048 C -2.98111 -2.2156 0.21371 C -4.01162 -1.57336 -0.69239 H -1.89821 0.84489 -1.11102 H -1.30714 -1.34494 -0.84255 H -0.91352 -1.97565 0.75045 H -2.77625 -3.23145 -0.13798 H -3.35008 -2.31165 1.23896 H -3.72434 -1.58307 -1.74814 C -5.35924 0.41446 -1.38823 H -5.23822 0.00459 -2.39132 H -6.41442 0.62292 -1.18826 H -4.84823 1.38512 -1.3595 C -5.16193 -0.14012 1.06188 H -5.05085 0.93029 1.25606 H -6.23409 -0.35222 1.17147 H -4.61076 -0.69695 1.81511 C -1.74986 0.04638 2.27693 H -0.72048 -0.10553 2.62062 H -2.09541 0.99908 2.67798 H -2.34412 -0.74762 2.74236 C -2.0637 2.4868 0.32335 H -3.04179 2.86563 -0.00879 H -2.03356 2.63326 1.40551 C -0.98294 3.35466 -0.35865 H -1.08085 3.25187 -1.44485 H -1.20047 4.40396 -0.12272 C 1.28362 2.49858 -0.84023 H 0.90053 2.32828 -1.84775 C 0.43214 3.02567 0.05313 C 0.78132 3.35462 1.47748 H 0.15528 2.79733 2.18326 H 1.82029 3.13629 1.72199 H 0.60807 4.41799 1.67826 C 2.71007 2.08497 -0.64497 H 3.08219 2.36672 0.34318 N -5.91619 -3.59882 -0.80548 H -5.50374 -4.29721 -1.41789 H -6.0608 -4.03291 0.10189 H -6.82792 -3.35839 -1.1846 H -4.99946 -2.39436 -0.71077 H 3.33345 2.61431 -1.37567 C 2.88603 0.56565 -0.83321 H 2.23901 0.04741 -0.11831 H 2.52869 0.29573 -1.83704 C 4.30473 0.07908 -0.67584 C 5.28432 0.57493 -1.70138 H 5.51785 1.63406 -1.54811 H 6.22592 0.02615 -1.69498 H 4.85745 0.48802 -2.70597 C 4.60987 -0.74983 0.33564 H 3.81121 -1.05712 1.008 C 5.94161 -1.32675 0.65012 H 6.20296 -1.18325 1.69917 H 6.74439 -0.931 0.0323 Cl 5.9486 -3.12699 0.40448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 512 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.757608 -0.444890 -0.334494 2 6 0 -1.942234 1.038898 -0.037537 3 6 0 -1.804683 -0.025763 0.776205 4 6 0 -1.663022 -1.405063 0.190480 5 6 0 -2.981106 -2.215597 0.213706 6 6 0 -4.011618 -1.573361 -0.692389 7 1 0 -1.898212 0.844890 -1.111024 8 1 0 -1.307139 -1.344936 -0.842548 9 1 0 -0.913522 -1.975645 0.750451 10 1 0 -2.776253 -3.231447 -0.137983 11 1 0 -3.350084 -2.311652 1.238964 12 1 0 -3.724344 -1.583070 -1.748136 13 6 0 -5.359236 0.414459 -1.388228 14 1 0 -5.238220 0.004589 -2.391319 15 1 0 -6.414419 0.622921 -1.188262 16 1 0 -4.848233 1.385124 -1.359501 17 6 0 -5.161927 -0.140124 1.061876 18 1 0 -5.050851 0.930293 1.256063 19 1 0 -6.234085 -0.352223 1.171467 20 1 0 -4.610763 -0.696954 1.815113 21 6 0 -1.749861 0.046378 2.276927 22 1 0 -0.720483 -0.105534 2.620623 23 1 0 -2.095406 0.999084 2.677979 24 1 0 -2.344117 -0.747615 2.742355 25 6 0 -2.063695 2.486801 0.323346 26 1 0 -3.041794 2.865632 -0.008793 27 1 0 -2.033560 2.633260 1.405514 28 6 0 -0.982939 3.354658 -0.358654 29 1 0 -1.080854 3.251867 -1.444852 30 1 0 -1.200465 4.403963 -0.122719 31 6 0 1.283618 2.498578 -0.840228 32 1 0 0.900533 2.328281 -1.847745 33 6 0 0.432144 3.025665 0.053128 34 6 0 0.781320 3.354619 1.477480 35 1 0 0.155280 2.797327 2.183256 36 1 0 1.820285 3.136290 1.721986 37 1 0 0.608067 4.417990 1.678261 38 6 0 2.710066 2.084974 -0.644966 39 1 0 3.082192 2.366721 0.343184 40 7 0 -5.916193 -3.598821 -0.805483 41 1 0 -5.503735 -4.297213 -1.417885 42 1 0 -6.060804 -4.032906 0.101889 43 1 0 -6.827921 -3.358388 -1.184601 44 1 0 -4.999463 -2.394357 -0.710773 45 1 0 3.333453 2.614307 -1.375674 46 6 0 2.886026 0.565650 -0.833210 47 1 0 2.239005 0.047405 -0.118308 48 1 0 2.528686 0.295728 -1.837040 49 6 0 4.304732 0.079081 -0.675842 50 6 0 5.284315 0.574930 -1.701383 51 1 0 5.517855 1.634060 -1.548113 52 1 0 6.225916 0.026153 -1.694982 53 1 0 4.857451 0.488016 -2.705966 54 6 0 4.609867 -0.749825 0.335636 55 1 0 3.811206 -1.057119 1.008004 56 6 0 5.941612 -1.326745 0.650124 57 1 0 6.202962 -1.183253 1.699173 58 1 0 6.744393 -0.931000 0.032303 59 17 0 5.948599 -3.126987 0.404480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2853269 0.0908726 0.0753951 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.6596376995 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94949126 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92840581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 60 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 174 vectors produced by pass 0 Test12= 4.65D-14 1.00D-09 XBig12= 1.60D-01 1.17D-01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 4.65D-14 1.00D-09 XBig12= 6.38D-03 2.40D-02. 174 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 5.90D-05 1.73D-03. 174 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 1.65D-07 4.39D-05. 174 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 2.74D-10 1.21D-06. 144 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 3.44D-13 5.01D-08. 5 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 3.69D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1019 with 180 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.79349 -14.60032 -10.47563 -10.40086 -10.39588 Alpha occ. eigenvalues -- -10.39525 -10.38909 -10.36906 -10.36630 -10.36072 Alpha occ. eigenvalues -- -10.35570 -10.34864 -10.34655 -10.33395 -10.33141 Alpha occ. eigenvalues -- -10.33031 -10.31863 -10.31796 -10.31765 -10.31407 Alpha occ. eigenvalues -- -10.31305 -10.30578 -9.57190 -7.31165 -7.30212 Alpha occ. eigenvalues -- -7.30195 -1.08245 -1.02318 -0.96510 -0.93860 Alpha occ. eigenvalues -- -0.93469 -0.91783 -0.90406 -0.87907 -0.87498 Alpha occ. eigenvalues -- -0.84805 -0.83850 -0.80747 -0.79574 -0.78252 Alpha occ. eigenvalues -- -0.77167 -0.74318 -0.71578 -0.69718 -0.68504 Alpha occ. eigenvalues -- -0.67474 -0.67385 -0.65165 -0.64246 -0.63498 Alpha occ. eigenvalues -- -0.61667 -0.61193 -0.60645 -0.59654 -0.58773 Alpha occ. eigenvalues -- -0.56983 -0.56551 -0.56347 -0.55528 -0.54795 Alpha occ. eigenvalues -- -0.54435 -0.54129 -0.53789 -0.52940 -0.51967 Alpha occ. eigenvalues -- -0.51468 -0.51231 -0.50702 -0.50369 -0.49864 Alpha occ. eigenvalues -- -0.49005 -0.48641 -0.48364 -0.47990 -0.46977 Alpha occ. eigenvalues -- -0.46393 -0.45851 -0.45552 -0.44858 -0.44406 Alpha occ. eigenvalues -- -0.43500 -0.43146 -0.42851 -0.41463 -0.40515 Alpha occ. eigenvalues -- -0.36052 -0.35825 -0.35500 -0.32851 -0.31380 Alpha virt. eigenvalues -- -0.21252 -0.13279 -0.10162 -0.09844 -0.09296 Alpha virt. eigenvalues -- -0.08412 -0.07399 -0.07044 -0.06944 -0.06655 Alpha virt. eigenvalues -- -0.06072 -0.06027 -0.05341 -0.04631 -0.04307 Alpha virt. eigenvalues -- -0.04117 -0.03751 -0.03441 -0.03231 -0.02957 Alpha virt. eigenvalues -- -0.02810 -0.02332 -0.02012 -0.01647 -0.01199 Alpha virt. eigenvalues -- -0.01133 -0.00968 -0.00721 -0.00621 -0.00158 Alpha virt. eigenvalues -- 0.00089 0.00462 0.00591 0.00690 0.01292 Alpha virt. eigenvalues -- 0.01554 0.01851 0.01945 0.02486 0.02853 Alpha virt. eigenvalues -- 0.03177 0.03359 0.03470 0.03801 0.04027 Alpha virt. eigenvalues -- 0.04496 0.04702 0.04890 0.05170 0.05690 Alpha virt. eigenvalues -- 0.05779 0.06106 0.06204 0.06516 0.06665 Alpha virt. eigenvalues -- 0.07042 0.07176 0.07350 0.07742 0.08036 Alpha virt. eigenvalues -- 0.08595 0.08799 0.09098 0.09186 0.09353 Alpha virt. eigenvalues -- 0.09611 0.09938 0.10255 0.10688 0.11023 Alpha virt. eigenvalues -- 0.11238 0.11398 0.11614 0.11988 0.12281 Alpha virt. eigenvalues -- 0.12445 0.12585 0.13096 0.13406 0.13494 Alpha virt. eigenvalues -- 0.13728 0.13871 0.14154 0.14281 0.14586 Alpha virt. eigenvalues -- 0.14702 0.15030 0.15117 0.15246 0.15533 Alpha virt. eigenvalues -- 0.15791 0.16084 0.16410 0.16661 0.16807 Alpha virt. eigenvalues -- 0.17132 0.17237 0.17328 0.17728 0.17986 Alpha virt. eigenvalues -- 0.18367 0.18458 0.18777 0.19323 0.19504 Alpha virt. eigenvalues -- 0.20057 0.20597 0.20662 0.20967 0.21266 Alpha virt. eigenvalues -- 0.21582 0.22030 0.22232 0.22486 0.22674 Alpha virt. eigenvalues -- 0.22960 0.23025 0.24054 0.24144 0.24824 Alpha virt. eigenvalues -- 0.25544 0.25792 0.26156 0.26528 0.26943 Alpha virt. eigenvalues -- 0.27391 0.27763 0.27857 0.28389 0.28964 Alpha virt. eigenvalues -- 0.29818 0.30339 0.30929 0.31314 0.31600 Alpha virt. eigenvalues -- 0.32519 0.32895 0.33958 0.34742 0.35115 Alpha virt. eigenvalues -- 0.35923 0.36658 0.38420 0.38597 0.38802 Alpha virt. eigenvalues -- 0.41939 0.42976 0.44944 0.46706 0.52844 Alpha virt. eigenvalues -- 0.54735 0.54816 0.56385 0.56780 0.58031 Alpha virt. eigenvalues -- 0.58251 0.59258 0.59545 0.59894 0.60254 Alpha virt. eigenvalues -- 0.60345 0.60847 0.61137 0.61733 0.62289 Alpha virt. eigenvalues -- 0.62965 0.63077 0.63552 0.64361 0.64453 Alpha virt. eigenvalues -- 0.65168 0.65674 0.65740 0.66331 0.66833 Alpha virt. eigenvalues -- 0.67508 0.67623 0.68592 0.68877 0.69670 Alpha virt. eigenvalues -- 0.69908 0.70114 0.70598 0.70884 0.71318 Alpha virt. eigenvalues -- 0.71665 0.71878 0.72908 0.73536 0.74096 Alpha virt. eigenvalues -- 0.74470 0.74880 0.75273 0.76006 0.76676 Alpha virt. eigenvalues -- 0.77109 0.77322 0.78684 0.78979 0.79600 Alpha virt. eigenvalues -- 0.80864 0.81271 0.81810 0.83158 0.83938 Alpha virt. eigenvalues -- 0.84397 0.84781 0.85012 0.86596 0.87024 Alpha virt. eigenvalues -- 0.87173 0.87645 0.88357 0.88955 0.89984 Alpha virt. eigenvalues -- 0.90387 0.90558 0.91549 0.91816 0.92484 Alpha virt. eigenvalues -- 0.92936 0.93593 0.93956 0.94448 0.94580 Alpha virt. eigenvalues -- 0.95240 0.95916 0.96982 0.97404 0.97800 Alpha virt. eigenvalues -- 0.97999 0.98939 0.99357 0.99953 1.00358 Alpha virt. eigenvalues -- 1.01236 1.01895 1.02438 1.03367 1.03790 Alpha virt. eigenvalues -- 1.04265 1.05180 1.06228 1.06778 1.07694 Alpha virt. eigenvalues -- 1.08040 1.08523 1.08788 1.09217 1.09876 Alpha virt. eigenvalues -- 1.10656 1.11328 1.11786 1.12160 1.12956 Alpha virt. eigenvalues -- 1.13802 1.15860 1.16131 1.16961 1.17836 Alpha virt. eigenvalues -- 1.18086 1.19130 1.19456 1.20702 1.22000 Alpha virt. eigenvalues -- 1.23870 1.24397 1.25490 1.26169 1.26301 Alpha virt. eigenvalues -- 1.26846 1.28479 1.30336 1.31131 1.32049 Alpha virt. eigenvalues -- 1.32996 1.34042 1.35779 1.36630 1.37531 Alpha virt. eigenvalues -- 1.38662 1.39315 1.42353 1.43136 1.44156 Alpha virt. eigenvalues -- 1.46268 1.46605 1.47531 1.49300 1.50967 Alpha virt. eigenvalues -- 1.53564 1.56471 1.58791 1.59310 1.60567 Alpha virt. eigenvalues -- 1.62411 1.63020 1.64688 1.64895 1.67294 Alpha virt. eigenvalues -- 1.67984 1.68663 1.69941 1.71912 1.72431 Alpha virt. eigenvalues -- 1.73179 1.73739 1.74036 1.75652 1.76024 Alpha virt. eigenvalues -- 1.77141 1.78076 1.78940 1.79347 1.79800 Alpha virt. eigenvalues -- 1.80570 1.80760 1.82076 1.82800 1.83162 Alpha virt. eigenvalues -- 1.83434 1.85083 1.86369 1.86932 1.88619 Alpha virt. eigenvalues -- 1.89651 1.90206 1.90527 1.91675 1.92509 Alpha virt. eigenvalues -- 1.93498 1.95074 1.95646 1.96338 1.97743 Alpha virt. eigenvalues -- 1.97878 1.98124 1.98656 1.99204 1.99467 Alpha virt. eigenvalues -- 2.00364 2.01126 2.01779 2.02235 2.03050 Alpha virt. eigenvalues -- 2.03725 2.04372 2.05199 2.06019 2.06815 Alpha virt. eigenvalues -- 2.07890 2.08058 2.08621 2.09055 2.09385 Alpha virt. eigenvalues -- 2.10497 2.10674 2.11053 2.12240 2.12922 Alpha virt. eigenvalues -- 2.12963 2.14230 2.14758 2.15622 2.16009 Alpha virt. eigenvalues -- 2.17837 2.18148 2.18660 2.18967 2.20284 Alpha virt. eigenvalues -- 2.21009 2.21509 2.23212 2.23545 2.24316 Alpha virt. eigenvalues -- 2.25100 2.26258 2.26752 2.27079 2.28514 Alpha virt. eigenvalues -- 2.28797 2.29818 2.30688 2.32692 2.33263 Alpha virt. eigenvalues -- 2.33970 2.34641 2.35159 2.36370 2.37109 Alpha virt. eigenvalues -- 2.38897 2.40016 2.40647 2.41858 2.42426 Alpha virt. eigenvalues -- 2.43641 2.44969 2.45868 2.46273 2.46812 Alpha virt. eigenvalues -- 2.47856 2.48258 2.48529 2.50244 2.51058 Alpha virt. eigenvalues -- 2.51901 2.52937 2.53339 2.54605 2.55953 Alpha virt. eigenvalues -- 2.56188 2.57415 2.57858 2.58497 2.58964 Alpha virt. eigenvalues -- 2.61479 2.62412 2.63583 2.63655 2.64247 Alpha virt. eigenvalues -- 2.64740 2.65608 2.67050 2.67473 2.68953 Alpha virt. eigenvalues -- 2.70485 2.71106 2.71229 2.71718 2.72320 Alpha virt. eigenvalues -- 2.72966 2.73582 2.74571 2.76382 2.76920 Alpha virt. eigenvalues -- 2.77726 2.78625 2.79301 2.79810 2.80092 Alpha virt. eigenvalues -- 2.80629 2.80793 2.81008 2.82083 2.82315 Alpha virt. eigenvalues -- 2.83171 2.83351 2.85089 2.87633 2.88793 Alpha virt. eigenvalues -- 2.89084 2.92243 2.98090 2.99199 3.00712 Alpha virt. eigenvalues -- 3.03082 3.04725 3.06320 3.06880 3.15382 Alpha virt. eigenvalues -- 3.17021 3.21027 3.23141 3.23658 3.25024 Alpha virt. eigenvalues -- 3.25586 3.27417 3.27639 3.28504 3.28884 Alpha virt. eigenvalues -- 3.29366 3.29853 3.30389 3.33205 3.33652 Alpha virt. eigenvalues -- 3.35595 3.36265 3.38115 3.39560 3.39997 Alpha virt. eigenvalues -- 3.41490 3.41876 3.42405 3.42918 3.43592 Alpha virt. eigenvalues -- 3.43917 3.44598 3.45518 3.46099 3.47447 Alpha virt. eigenvalues -- 3.48612 3.50011 3.51274 3.54139 3.55988 Alpha virt. eigenvalues -- 4.11813 4.24502 4.28279 4.30192 4.33371 Alpha virt. eigenvalues -- 4.34032 4.39486 4.41898 4.44788 4.45223 Alpha virt. eigenvalues -- 4.48290 4.48521 4.49740 4.52532 4.55145 Alpha virt. eigenvalues -- 4.61815 4.63117 4.64478 4.65929 4.68544 Alpha virt. eigenvalues -- 4.69098 4.72344 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.439513 2 C -0.114759 3 C 0.252265 4 C -0.268468 5 C -0.450335 6 C -0.339997 7 H 0.131362 8 H 0.176608 9 H 0.189602 10 H 0.180345 11 H 0.168057 12 H 0.208544 13 C -0.594098 14 H 0.194468 15 H 0.208204 16 H 0.233391 17 C -0.632403 18 H 0.224264 19 H 0.216203 20 H 0.185278 21 C -0.697319 22 H 0.203706 23 H 0.168176 24 H 0.155800 25 C -0.413426 26 H 0.155572 27 H 0.152654 28 C -0.479783 29 H 0.157512 30 H 0.175074 31 C 0.304960 32 H 0.119354 33 C 0.639965 34 C -0.754864 35 H 0.155048 36 H 0.163246 37 H 0.183487 38 C -0.993752 39 H 0.155131 40 N -0.858490 41 H 0.368227 42 H 0.363554 43 H 0.364858 44 H 0.313899 45 H 0.177759 46 C -0.172136 47 H 0.151944 48 H 0.164768 49 C 0.324971 50 C -0.662996 51 H 0.185981 52 H 0.169659 53 H 0.176722 54 C -0.194598 55 H 0.149660 56 C -0.531653 57 H 0.221493 58 H 0.198779 59 Cl -0.070984 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.439513 2 C 0.016604 3 C 0.252265 4 C 0.097742 5 C -0.101933 6 C 0.182445 13 C 0.041964 17 C -0.006659 21 C -0.169636 25 C -0.105200 28 C -0.147197 31 C 0.424314 33 C 0.639965 34 C -0.253083 38 C -0.660862 40 N 0.238150 46 C 0.144576 49 C 0.324971 50 C -0.130634 54 C -0.044938 56 C -0.111381 59 Cl -0.070984 APT charges: 1 1 C 0.873280 2 C -0.213066 3 C -0.051299 4 C -0.363321 5 C -0.978192 6 C -0.836912 7 H 0.278253 8 H 0.224927 9 H 0.321764 10 H 0.520085 11 H 0.512491 12 H 0.306076 13 C -1.538669 14 H 0.447957 15 H 1.118283 16 H 0.066657 17 C -1.790251 18 H 0.330031 19 H 1.136209 20 H 0.090217 21 C -1.621856 22 H 0.223435 23 H 0.551471 24 H 0.574221 25 C -0.939999 26 H 0.657781 27 H 0.418972 28 C -1.174741 29 H 0.335519 30 H 0.791169 31 C -0.442621 32 H 0.293963 33 C 0.724893 34 C -1.645614 35 H 0.177208 36 H 0.398961 37 H 0.818083 38 C -1.557350 39 H 0.441505 40 N -2.953831 41 H 0.619765 42 H 0.822026 43 H 1.372346 44 H 0.807791 45 H 0.745481 46 C -0.515024 47 H -0.018729 48 H 0.300456 49 C -0.115400 50 C -2.317604 51 H 0.549479 52 H 0.956710 53 H 0.267938 54 C 0.821529 55 H -0.136547 56 C -1.288930 57 H 0.681817 58 H 0.959517 59 Cl -0.038312 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.873280 2 C 0.065187 3 C -0.051299 4 C 0.183370 5 C 0.054385 6 C 0.276955 13 C 0.094228 17 C -0.233794 21 C -0.272728 25 C 0.136755 28 C -0.048053 31 C -0.148658 33 C 0.724893 34 C -0.251363 38 C -0.370364 40 N -0.139693 46 C -0.233297 49 C -0.115400 50 C -0.543478 54 C 0.684982 56 C 0.352403 59 Cl -0.038312 Electronic spatial extent (au): = 14226.0703 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -22.5337 Y= -4.5630 Z= -1.6741 Tot= 23.0519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6537 YY= -115.9433 ZZ= -132.7599 XY= 60.2290 XZ= 10.4242 YZ= 6.7084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.1320 YY= -28.1577 ZZ= -44.9743 XY= 60.2290 XZ= 10.4242 YZ= 6.7084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -741.0554 YYY= -118.3285 ZZZ= -8.6803 XYY= -259.7450 XXY= -194.1425 XXZ= -82.8613 XZZ= -36.5183 YZZ= -18.5272 YYZ= -21.6987 XYZ= -36.4500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9058.5589 YYYY= -3473.5887 ZZZZ= -1072.2511 XXXY= 2238.6985 XXXZ= 446.4066 YYYX= 906.5204 YYYZ= 168.2140 ZZZX= 68.1154 ZZZY= 23.0836 XXYY= -2140.0801 XXZZ= -2226.7820 YYZZ= -798.0381 XXYZ= 211.5302 YYXZ= 141.6008 ZZXY= 94.2013 N-N= 1.922659637700D+03 E-N=-6.859603391684D+03 KE= 1.289662654258D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 352.480 -16.973 402.508 2.251 -13.001 342.450 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000350 -0.000000123 0.000000149 2 6 0.000000362 0.000001093 -0.000000932 3 6 -0.000000356 -0.000000307 0.000001480 4 6 -0.000000309 -0.000000536 -0.000000584 5 6 0.000000128 0.000000470 -0.000000078 6 6 0.000000762 0.000000072 0.000000203 7 1 0.000000314 0.000000122 0.000000018 8 1 0.000000079 0.000000096 -0.000000125 9 1 0.000000155 -0.000000121 -0.000000316 10 1 0.000000247 -0.000000177 -0.000000388 11 1 0.000000036 -0.000000264 -0.000000041 12 1 0.000000046 -0.000000006 -0.000000019 13 6 -0.000000223 -0.000000439 0.000000164 14 1 -0.000000189 0.000000089 0.000000256 15 1 -0.000000002 -0.000000071 0.000000394 16 1 -0.000000012 0.000000288 0.000000422 17 6 -0.000000189 -0.000001073 -0.000000617 18 1 0.000000321 0.000000326 0.000000530 19 1 0.000000228 -0.000000191 0.000000134 20 1 -0.000000116 -0.000000769 0.000000361 21 6 0.000000285 -0.000000473 -0.000000361 22 1 0.000000320 -0.000000357 0.000000022 23 1 0.000000159 -0.000000179 0.000000322 24 1 0.000000336 -0.000000218 -0.000000115 25 6 -0.000000292 -0.000000923 0.000000813 26 1 -0.000000416 0.000000130 0.000000793 27 1 0.000000231 -0.000000310 0.000000178 28 6 -0.000000627 0.000000280 0.000000561 29 1 0.000000062 0.000000275 -0.000000058 30 1 -0.000000490 -0.000000200 0.000000415 31 6 -0.000001074 0.000000406 0.000000615 32 1 -0.000000156 0.000000455 0.000000126 33 6 0.000000984 -0.000000505 0.000000471 34 6 -0.000000241 -0.000000115 -0.000000415 35 1 -0.000000360 -0.000000688 0.000000534 36 1 -0.000000019 -0.000000309 0.000000298 37 1 -0.000000058 0.000000090 0.000000574 38 6 0.000000371 0.000000372 0.000000101 39 1 -0.000000171 0.000000135 -0.000000016 40 7 0.000000343 -0.000000542 0.000000533 41 1 0.000000044 0.000000027 -0.000000579 42 1 0.000000462 -0.000000153 -0.000000837 43 1 -0.000000361 0.000000049 -0.000000134 44 1 0.000000020 -0.000000101 -0.000000135 45 1 -0.000000215 0.000000256 0.000000170 46 6 -0.000000239 0.000000038 0.000000148 47 1 0.000000205 0.000000185 -0.000000279 48 1 -0.000000117 0.000000394 -0.000000038 49 6 0.000000099 0.000000091 -0.000000592 50 6 -0.000000567 0.000000790 0.000000068 51 1 -0.000000118 0.000000343 -0.000000236 52 1 0.000000207 0.000000373 -0.000000429 53 1 -0.000000107 0.000000565 -0.000000214 54 6 -0.000000180 0.000000647 -0.000000676 55 1 0.000000080 0.000000056 -0.000000260 56 6 0.000000395 0.000000171 -0.000000604 57 1 0.000000135 0.000000070 -0.000000513 58 1 -0.000000041 0.000000359 -0.000000418 59 17 0.000000180 0.000000036 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001480 RMS 0.000000403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1515 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.875270 -0.403120 -0.335210 2 6 0 -2.065200 1.074286 -0.040263 3 6 0 -1.926845 0.009423 0.773964 4 6 0 -1.783231 -1.369428 0.188548 5 6 0 -3.100437 -2.179398 0.211481 6 6 0 -4.131312 -1.537908 -0.695266 7 1 0 -2.019014 0.880237 -1.113668 8 1 0 -1.426640 -1.309326 -0.844224 9 1 0 -1.033738 -1.939143 0.749320 10 1 0 -2.897855 -3.195041 -0.141447 11 1 0 -3.470929 -2.276644 1.236014 12 1 0 -3.837740 -1.539496 -1.749297 13 6 0 -5.478499 0.452150 -1.389616 14 1 0 -5.358577 0.039871 -2.391729 15 1 0 -6.533213 0.660698 -1.187348 16 1 0 -4.968117 1.423433 -1.363458 17 6 0 -5.283316 -0.104377 1.059904 18 1 0 -5.180828 0.966612 1.256103 19 1 0 -6.354634 -0.323920 1.165051 20 1 0 -4.730878 -0.660034 1.812896 21 6 0 -1.872098 0.081941 2.274538 22 1 0 -0.842319 -0.068749 2.617559 23 1 0 -2.218475 1.034257 2.675747 24 1 0 -2.464853 -0.713047 2.740099 25 6 0 -2.186081 2.522093 0.320852 26 1 0 -3.163947 2.901588 -0.011411 27 1 0 -2.156005 2.668308 1.403031 28 6 0 -1.104807 3.389661 -0.361011 29 1 0 -1.202641 3.287008 -1.447222 30 1 0 -1.322399 4.438910 -0.124975 31 6 0 1.161774 2.533580 -0.842447 32 1 0 0.778761 2.363396 -1.850018 33 6 0 0.310242 3.060553 0.050957 34 6 0 0.659457 3.389760 1.475247 35 1 0 0.033412 2.832780 2.181287 36 1 0 1.698388 3.171306 1.719730 37 1 0 0.486442 4.453205 1.675812 38 6 0 2.588251 2.120091 -0.647215 39 1 0 2.960422 2.401895 0.340893 40 7 0 -6.046979 -3.574374 -0.808836 41 1 0 -5.634000 -4.272342 -1.420867 42 1 0 -6.191906 -4.010696 0.097070 43 1 0 -6.959617 -3.338856 -1.188051 44 1 0 -5.097488 -2.330906 -0.713232 45 1 0 3.211509 2.649461 -1.377989 46 6 0 2.764273 0.600765 -0.835477 47 1 0 2.117332 0.082460 -0.120523 48 1 0 2.406941 0.330806 -1.839300 49 6 0 4.183011 0.114244 -0.678085 50 6 0 5.162555 0.610095 -1.703655 51 1 0 5.396162 1.669217 -1.550413 52 1 0 6.104134 0.061294 -1.697249 53 1 0 4.735707 0.523142 -2.708242 54 6 0 4.488126 -0.714687 0.333368 55 1 0 3.689465 -1.022054 1.005711 56 6 0 5.819883 -1.291650 0.647857 57 1 0 6.081208 -1.148069 1.696902 58 1 0 6.622653 -0.895858 0.030051 59 17 0 5.826815 -3.091809 0.402225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2851540 0.0908676 0.0753792 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.5252053593 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.230040 0.066430 -0.004287 Rot= 1.000000 -0.000007 0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94951466 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94005855D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96891390D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401859 0.000596873 0.000148568 2 6 -0.000111223 0.000032558 -0.000052370 3 6 -0.000036731 -0.000006875 0.000010880 4 6 0.000142689 0.000039203 0.000030461 5 6 0.000189067 0.000093525 -0.000010295 6 6 0.000855748 0.000661070 -0.000049564 7 1 0.000006449 0.000001723 0.000000114 8 1 0.000015162 0.000003828 0.000004523 9 1 0.000013711 0.000011663 0.000009264 10 1 0.000008572 0.000003201 -0.000007301 11 1 0.000009510 -0.000001173 -0.000001315 12 1 0.000050824 0.000052039 0.000037122 13 6 0.000218537 0.000236858 0.000081900 14 1 0.000010818 0.000001450 0.000012513 15 1 0.000020116 0.000022112 0.000019973 16 1 0.000009922 0.000024263 -0.000017234 17 6 0.000021915 0.000083352 0.000023999 18 1 -0.000065044 -0.000013315 0.000019633 19 1 0.000027806 -0.000048330 -0.000031342 20 1 0.000011097 0.000012695 0.000004667 21 6 -0.000044045 0.000037741 -0.000013504 22 1 0.000000058 0.000011789 -0.000006415 23 1 -0.000009651 -0.000000203 0.000000252 24 1 0.000008493 -0.000003908 -0.000001255 25 6 -0.000056699 0.000011873 -0.000019581 26 1 -0.000002693 0.000004843 -0.000001931 27 1 -0.000005132 -0.000000888 -0.000001402 28 6 -0.000010471 -0.000012391 -0.000008778 29 1 -0.000000192 0.000000274 -0.000000820 30 1 -0.000001869 -0.000001615 0.000000531 31 6 -0.000008767 -0.000011802 0.000003906 32 1 -0.000000290 0.000000273 0.000000108 33 6 -0.000012105 -0.000022769 0.000008245 34 6 -0.000009641 -0.000000200 0.000001831 35 1 -0.000001252 0.000001729 0.000002518 36 1 -0.000000924 -0.000001247 0.000000347 37 1 0.000000848 0.000000634 -0.000000904 38 6 -0.000004881 -0.000001751 0.000000842 39 1 -0.000000261 0.000000390 -0.000000199 40 7 -0.000914321 -0.001032798 -0.000095169 41 1 -0.000050649 -0.000083785 -0.000016855 42 1 -0.000075346 -0.000107644 -0.000008992 43 1 -0.000083905 -0.000123867 -0.000010371 44 1 -0.000517176 -0.000482843 -0.000058961 45 1 -0.000001533 0.000000387 -0.000000314 46 6 0.000000236 -0.000002160 -0.000000625 47 1 0.000000764 -0.000000430 -0.000000016 48 1 -0.000000043 -0.000000056 0.000000020 49 6 0.000003078 0.000002309 0.000000540 50 6 -0.000000720 0.000003080 -0.000001198 51 1 0.000000296 0.000000468 -0.000000548 52 1 0.000000105 0.000000355 -0.000000497 53 1 -0.000000051 0.000000494 -0.000000319 54 6 0.000001382 0.000000364 -0.000001506 55 1 0.000000203 -0.000000454 -0.000000567 56 6 0.000002720 -0.000003294 -0.000001403 57 1 0.000000179 0.000000327 -0.000000599 58 1 0.000000107 0.000000343 -0.000000404 59 17 -0.000006657 0.000009712 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032798 RMS 0.000157837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15146 NET REACTION COORDINATE UP TO THIS POINT = 0.15146 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.870902 -0.398099 -0.333880 2 6 0 -2.066584 1.074669 -0.040715 3 6 0 -1.927088 0.009887 0.773957 4 6 0 -1.781295 -1.368635 0.189008 5 6 0 -3.098098 -2.178501 0.211165 6 6 0 -4.129344 -1.537065 -0.695626 7 1 0 -2.018858 0.880494 -1.114027 8 1 0 -1.423602 -1.308608 -0.843375 9 1 0 -1.032030 -1.937468 0.750948 10 1 0 -2.896224 -3.193848 -0.142723 11 1 0 -3.469268 -2.276836 1.235330 12 1 0 -3.831893 -1.533501 -1.748558 13 6 0 -5.474231 0.456352 -1.388230 14 1 0 -5.356087 0.042547 -2.389871 15 1 0 -6.528392 0.665842 -1.184006 16 1 0 -4.963468 1.427579 -1.363962 17 6 0 -5.282524 -0.103517 1.060459 18 1 0 -5.192538 0.968436 1.257893 19 1 0 -6.351966 -0.334902 1.162285 20 1 0 -4.726597 -0.655138 1.813816 21 6 0 -1.872692 0.082768 2.274425 22 1 0 -0.842422 -0.065329 2.617121 23 1 0 -2.221371 1.034209 2.675711 24 1 0 -2.463122 -0.713946 2.739953 25 6 0 -2.187067 2.522416 0.320456 26 1 0 -3.164583 2.902581 -0.012128 27 1 0 -2.157258 2.668472 1.402651 28 6 0 -1.105059 3.389485 -0.361129 29 1 0 -1.202723 3.286921 -1.447360 30 1 0 -1.322505 4.438759 -0.125105 31 6 0 1.161562 2.533346 -0.842380 32 1 0 0.778595 2.363197 -1.849978 33 6 0 0.309943 3.060190 0.051047 34 6 0 0.659231 3.389713 1.475254 35 1 0 0.032980 2.833266 2.181544 36 1 0 1.698075 3.170933 1.719799 37 1 0 0.486659 4.453298 1.675459 38 6 0 2.588109 2.120037 -0.647215 39 1 0 2.960327 2.401913 0.340852 40 7 0 -6.056306 -3.585450 -0.810288 41 1 0 -5.642844 -4.283196 -1.422176 42 1 0 -6.200961 -4.023397 0.094825 43 1 0 -6.969997 -3.353903 -1.189315 44 1 0 -5.089933 -2.323038 -0.715164 45 1 0 3.211214 2.649476 -1.378060 46 6 0 2.764260 0.600719 -0.835491 47 1 0 2.117394 0.082348 -0.120508 48 1 0 2.406931 0.330728 -1.839307 49 6 0 4.183030 0.114263 -0.678100 50 6 0 5.162532 0.610124 -1.703701 51 1 0 5.396164 1.669246 -1.550483 52 1 0 6.104108 0.061322 -1.697315 53 1 0 4.735671 0.523150 -2.708280 54 6 0 4.488144 -0.714688 0.333333 55 1 0 3.689486 -1.022110 1.005656 56 6 0 5.819908 -1.291674 0.647813 57 1 0 6.081248 -1.148022 1.696845 58 1 0 6.622660 -0.895883 0.029983 59 17 0 5.826763 -3.091789 0.402232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2849548 0.0908651 0.0753631 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.3260381693 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000019 -0.000049 -0.000019 Rot= 1.000000 -0.000006 0.000002 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94957887 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94177833D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95076617D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377847 0.000442249 0.000141424 2 6 -0.000124282 0.000041911 -0.000051858 3 6 -0.000035643 0.000021350 0.000006041 4 6 0.000142287 0.000058719 0.000029609 5 6 0.000182905 0.000063468 -0.000027899 6 6 0.000254943 0.000166117 -0.000055473 7 1 -0.000000835 0.000001698 0.000001196 8 1 0.000008954 0.000003902 0.000003696 9 1 0.000005349 0.000008306 0.000005545 10 1 0.000014034 -0.000000997 -0.000003612 11 1 0.000007659 -0.000002041 -0.000000952 12 1 0.000007825 0.000007848 0.000031215 13 6 0.000365124 0.000351996 0.000115013 14 1 0.000013855 0.000018095 0.000007525 15 1 0.000026016 0.000029238 0.000010136 16 1 0.000023289 0.000014841 -0.000000796 17 6 0.000019852 0.000139093 0.000058036 18 1 -0.000063164 -0.000092800 -0.000010116 19 1 0.000103467 -0.000042028 -0.000015892 20 1 0.000010984 0.000034961 0.000004039 21 6 -0.000053062 0.000070020 -0.000010989 22 1 -0.000003120 0.000019796 -0.000003090 23 1 -0.000014725 -0.000003222 -0.000001864 24 1 0.000012690 -0.000001021 -0.000002430 25 6 -0.000080958 0.000028834 -0.000033140 26 1 -0.000001924 0.000002673 -0.000004194 27 1 -0.000006589 0.000001771 -0.000002183 28 6 -0.000019661 -0.000011271 -0.000011428 29 1 -0.000000335 -0.000000094 -0.000000797 30 1 -0.000000448 -0.000000408 -0.000000917 31 6 -0.000018130 -0.000019617 0.000007134 32 1 -0.000000889 -0.000001137 0.000000229 33 6 -0.000025699 -0.000029398 0.000009675 34 6 -0.000021410 -0.000004418 0.000003236 35 1 -0.000002909 0.000002790 0.000000763 36 1 -0.000002033 -0.000002465 0.000000658 37 1 0.000001255 0.000000203 -0.000001802 38 6 -0.000012906 -0.000003577 0.000002960 39 1 -0.000000703 -0.000000002 0.000000032 40 7 -0.000960192 -0.001105844 -0.000137506 41 1 -0.000024320 -0.000041551 -0.000013178 42 1 -0.000037762 -0.000054064 -0.000005162 43 1 -0.000032346 -0.000060453 -0.000001838 44 1 -0.000033692 -0.000070245 -0.000033075 45 1 -0.000001504 0.000000082 -0.000000070 46 6 -0.000000288 -0.000002449 -0.000000514 47 1 0.000000255 -0.000000645 0.000000147 48 1 0.000000089 -0.000000378 0.000000061 49 6 0.000003065 0.000003961 0.000000203 50 6 -0.000000601 0.000005723 -0.000002016 51 1 0.000000022 0.000000149 -0.000000075 52 1 0.000000038 0.000000186 0.000000010 53 1 -0.000000001 0.000000033 0.000000040 54 6 0.000002775 0.000001327 -0.000002329 55 1 0.000000136 -0.000000152 -0.000000025 56 6 0.000003507 -0.000001474 -0.000003216 57 1 0.000000246 0.000000238 -0.000000028 58 1 0.000000087 -0.000000224 -0.000000109 59 17 -0.000008421 0.000010397 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105844 RMS 0.000131639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14301 NET REACTION COORDINATE UP TO THIS POINT = 0.29447 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.866107 -0.392809 -0.332383 2 6 0 -2.068301 1.075134 -0.041288 3 6 0 -1.927618 0.010358 0.773864 4 6 0 -1.779679 -1.367780 0.189252 5 6 0 -3.095769 -2.177875 0.210880 6 6 0 -4.128086 -1.537300 -0.695988 7 1 0 -2.019053 0.880803 -1.114495 8 1 0 -1.421276 -1.307699 -0.842859 9 1 0 -1.030461 -1.935749 0.752066 10 1 0 -2.894549 -3.192976 -0.143745 11 1 0 -3.467650 -2.277289 1.234674 12 1 0 -3.827096 -1.528907 -1.747846 13 6 0 -5.468927 0.461092 -1.386621 14 1 0 -5.351977 0.046341 -2.387956 15 1 0 -6.522712 0.671347 -1.181042 16 1 0 -4.957895 1.432252 -1.363213 17 6 0 -5.280926 -0.102419 1.061108 18 1 0 -5.201519 0.970031 1.259693 19 1 0 -6.348600 -0.343754 1.159733 20 1 0 -4.722430 -0.650937 1.814740 21 6 0 -1.873418 0.083760 2.274213 22 1 0 -0.842647 -0.061810 2.616508 23 1 0 -2.224248 1.034387 2.675514 24 1 0 -2.461512 -0.714591 2.739835 25 6 0 -2.188225 2.522822 0.319963 26 1 0 -3.165356 2.903708 -0.012995 27 1 0 -2.158681 2.668733 1.402170 28 6 0 -1.105375 3.389325 -0.361306 29 1 0 -1.202818 3.286862 -1.447559 30 1 0 -1.322638 4.438632 -0.125298 31 6 0 1.161277 2.533054 -0.842268 32 1 0 0.778390 2.362950 -1.849909 33 6 0 0.309544 3.059770 0.051164 34 6 0 0.658879 3.389620 1.475292 35 1 0 0.032381 2.833742 2.181822 36 1 0 1.697616 3.170461 1.719924 37 1 0 0.486809 4.453355 1.675127 38 6 0 2.587903 2.119975 -0.647153 39 1 0 2.960149 2.401908 0.340882 40 7 0 -6.066126 -3.597171 -0.811820 41 1 0 -5.652068 -4.294187 -1.423837 42 1 0 -6.210602 -4.036250 0.092557 43 1 0 -6.980078 -3.367538 -1.190759 44 1 0 -5.078409 -2.311882 -0.716244 45 1 0 3.210848 2.649529 -1.378044 46 6 0 2.764250 0.600679 -0.835491 47 1 0 2.117471 0.082195 -0.120499 48 1 0 2.406949 0.330667 -1.839311 49 6 0 4.183068 0.114322 -0.678094 50 6 0 5.162527 0.610208 -1.703719 51 1 0 5.396169 1.669332 -1.550524 52 1 0 6.104105 0.061417 -1.697325 53 1 0 4.735675 0.523189 -2.708298 54 6 0 4.488186 -0.714659 0.333307 55 1 0 3.689534 -1.022146 1.005612 56 6 0 5.819957 -1.291680 0.647777 57 1 0 6.081300 -1.147962 1.696801 58 1 0 6.622699 -0.895884 0.029936 59 17 0 5.826723 -3.091738 0.402230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2847421 0.0908654 0.0753476 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.1624296499 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000016 -0.000015 -0.000016 Rot= 1.000000 -0.000007 0.000003 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94965113 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94542577D+02 **** Warning!!: The smallest alpha delta epsilon is 0.92794974D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466261 0.000456756 0.000147613 2 6 -0.000161185 0.000050169 -0.000064765 3 6 -0.000058619 0.000026790 -0.000003522 4 6 0.000132062 0.000066924 0.000018305 5 6 0.000183525 0.000050474 -0.000029191 6 6 0.000630774 0.000474888 -0.000016224 7 1 -0.000000355 0.000002866 -0.000001878 8 1 0.000018359 0.000008094 0.000004438 9 1 0.000015809 0.000017508 0.000010389 10 1 0.000018970 0.000001554 -0.000008790 11 1 0.000015079 -0.000004389 -0.000002527 12 1 0.000048885 0.000041823 0.000021714 13 6 0.000482148 0.000427555 0.000145217 14 1 0.000035324 0.000029781 0.000013818 15 1 0.000045917 0.000046218 0.000025229 16 1 0.000041390 0.000044612 -0.000000928 17 6 0.000123029 0.000151830 0.000068615 18 1 -0.000083839 -0.000036368 0.000016206 19 1 0.000074575 -0.000068879 -0.000029443 20 1 0.000025954 0.000035995 0.000007930 21 6 -0.000069046 0.000086534 -0.000022763 22 1 -0.000004697 0.000029062 -0.000008365 23 1 -0.000022351 -0.000001083 -0.000002806 24 1 0.000016005 -0.000002312 -0.000002940 25 6 -0.000104777 0.000034662 -0.000044543 26 1 -0.000005858 0.000008565 -0.000007438 27 1 -0.000012516 0.000001894 -0.000004192 28 6 -0.000029214 -0.000015001 -0.000018461 29 1 -0.000000938 -0.000000470 -0.000001749 30 1 -0.000001694 -0.000001481 -0.000001500 31 6 -0.000026775 -0.000027252 0.000009344 32 1 -0.000001683 -0.000002011 0.000000485 33 6 -0.000037342 -0.000037886 0.000009733 34 6 -0.000034113 -0.000009091 0.000003055 35 1 -0.000004920 0.000004312 0.000002343 36 1 -0.000003989 -0.000003862 0.000000947 37 1 0.000001108 0.000000228 -0.000002980 38 6 -0.000019985 -0.000006674 0.000006145 39 1 -0.000001585 -0.000000083 0.000000273 40 7 -0.000993994 -0.001162298 -0.000137883 41 1 -0.000072792 -0.000101314 -0.000020393 42 1 -0.000091878 -0.000124440 -0.000012182 43 1 -0.000112989 -0.000128894 -0.000019469 44 1 -0.000413270 -0.000387410 -0.000038465 45 1 -0.000003258 0.000000391 0.000000064 46 6 -0.000001499 -0.000004505 -0.000000144 47 1 0.000000664 -0.000001449 0.000000057 48 1 0.000000119 -0.000000641 -0.000000011 49 6 0.000002868 0.000005086 0.000000531 50 6 -0.000001021 0.000007347 -0.000001680 51 1 0.000000002 0.000000657 -0.000000457 52 1 -0.000000033 0.000000726 -0.000000074 53 1 -0.000000002 0.000000181 -0.000000151 54 6 0.000003582 0.000002393 -0.000002104 55 1 0.000000356 -0.000000430 -0.000000404 56 6 0.000004081 -0.000000510 -0.000003237 57 1 0.000000416 0.000000495 -0.000000350 58 1 0.000000296 -0.000000071 -0.000000379 59 17 -0.000011341 0.000012432 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162298 RMS 0.000158976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15085 NET REACTION COORDINATE UP TO THIS POINT = 0.44532 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.861671 -0.389343 -0.331092 2 6 0 -2.070003 1.075664 -0.041859 3 6 0 -1.928222 0.011056 0.773694 4 6 0 -1.778222 -1.366871 0.189602 5 6 0 -3.093846 -2.177646 0.210472 6 6 0 -4.126762 -1.537122 -0.696129 7 1 0 -2.019763 0.881156 -1.114981 8 1 0 -1.418695 -1.306767 -0.842112 9 1 0 -1.028989 -1.933695 0.753576 10 1 0 -2.892039 -3.192292 -0.145003 11 1 0 -3.465813 -2.278248 1.234111 12 1 0 -3.823114 -1.525209 -1.747202 13 6 0 -5.462311 0.466769 -1.384604 14 1 0 -5.347052 0.052145 -2.386135 15 1 0 -6.515239 0.679969 -1.177680 16 1 0 -4.948900 1.436794 -1.361069 17 6 0 -5.279246 -0.101585 1.061931 18 1 0 -5.216934 0.972247 1.260233 19 1 0 -6.343656 -0.359761 1.158893 20 1 0 -4.714322 -0.642570 1.816367 21 6 0 -1.874257 0.085078 2.273953 22 1 0 -0.842654 -0.055456 2.615915 23 1 0 -2.229549 1.034133 2.675151 24 1 0 -2.458274 -0.716180 2.739723 25 6 0 -2.189572 2.523343 0.319289 26 1 0 -3.166207 2.904912 -0.014403 27 1 0 -2.160720 2.669264 1.401501 28 6 0 -1.105768 3.389168 -0.361543 29 1 0 -1.202932 3.286730 -1.447824 30 1 0 -1.322740 4.438563 -0.125676 31 6 0 1.160892 2.532679 -0.842167 32 1 0 0.778048 2.362516 -1.849818 33 6 0 0.309045 3.059317 0.051232 34 6 0 0.658404 3.389522 1.475278 35 1 0 0.031239 2.834649 2.182016 36 1 0 1.696894 3.169531 1.720198 37 1 0 0.487281 4.453524 1.674516 38 6 0 2.587612 2.119853 -0.647105 39 1 0 2.959866 2.401860 0.340904 40 7 0 -6.074953 -3.607543 -0.813383 41 1 0 -5.661187 -4.304680 -1.425678 42 1 0 -6.219685 -4.048871 0.090016 43 1 0 -6.990074 -3.381258 -1.192013 44 1 0 -5.077803 -2.313393 -0.718492 45 1 0 3.210374 2.649550 -1.378043 46 6 0 2.764209 0.600588 -0.835502 47 1 0 2.117523 0.081972 -0.120516 48 1 0 2.406936 0.330547 -1.839324 49 6 0 4.183076 0.114348 -0.678114 50 6 0 5.162491 0.610251 -1.703770 51 1 0 5.396093 1.669394 -1.550634 52 1 0 6.104095 0.061508 -1.697359 53 1 0 4.735639 0.523155 -2.708343 54 6 0 4.488217 -0.714648 0.333267 55 1 0 3.689573 -1.022190 1.005558 56 6 0 5.819989 -1.291690 0.647717 57 1 0 6.081370 -1.147913 1.696725 58 1 0 6.622719 -0.895936 0.029833 59 17 0 5.826650 -3.091730 0.402239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2845370 0.0908698 0.0753352 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.9901748583 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000022 -0.000062 -0.000015 Rot= 1.000000 -0.000005 0.000002 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94972508 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94212673D+02 **** Warning!!: The smallest alpha delta epsilon is 0.92136625D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334148 0.000296498 0.000128347 2 6 -0.000149855 0.000040031 -0.000051358 3 6 -0.000062022 0.000064869 -0.000024006 4 6 0.000102275 0.000075446 0.000023517 5 6 0.000184905 -0.000001246 -0.000028816 6 6 -0.000700212 -0.000727189 -0.000063410 7 1 -0.000005714 -0.000000011 -0.000000952 8 1 -0.000006971 -0.000001003 -0.000000047 9 1 -0.000010399 -0.000001654 -0.000004404 10 1 0.000000214 -0.000002620 -0.000000081 11 1 -0.000004795 -0.000006000 -0.000001630 12 1 -0.000031797 -0.000030443 0.000001926 13 6 0.000621722 0.000498684 0.000181589 14 1 0.000006130 0.000020673 -0.000004161 15 1 0.000021545 0.000020797 -0.000002993 16 1 0.000034312 -0.000012762 0.000025191 17 6 -0.000003860 0.000180703 0.000149318 18 1 -0.000049533 -0.000262126 -0.000065965 19 1 0.000256789 -0.000005494 0.000009671 20 1 -0.000025244 0.000081388 -0.000033716 21 6 -0.000079147 0.000120886 -0.000010676 22 1 -0.000017819 0.000028206 -0.000003926 23 1 -0.000014985 -0.000020778 -0.000006354 24 1 0.000026751 0.000006278 -0.000005200 25 6 -0.000122577 0.000047078 -0.000065894 26 1 -0.000000268 -0.000001229 -0.000004025 27 1 -0.000003802 0.000002554 -0.000001713 28 6 -0.000037428 -0.000010831 -0.000022525 29 1 -0.000000120 0.000000104 -0.000000345 30 1 0.000000128 0.000000779 -0.000001246 31 6 -0.000037610 -0.000034755 0.000012713 32 1 -0.000001144 -0.000001243 0.000000382 33 6 -0.000048824 -0.000041145 0.000008983 34 6 -0.000050226 -0.000010027 0.000002846 35 1 -0.000005369 0.000004136 -0.000001582 36 1 -0.000003847 -0.000005013 0.000002196 37 1 0.000003294 -0.000000337 -0.000001583 38 6 -0.000029032 -0.000009973 0.000009490 39 1 -0.000001337 -0.000000450 0.000000573 40 7 -0.000960762 -0.001145128 -0.000184660 41 1 0.000014613 0.000034856 0.000003284 42 1 0.000031036 0.000040822 -0.000014936 43 1 0.000060532 0.000041595 0.000014173 44 1 0.000772918 0.000697961 0.000038894 45 1 -0.000000949 0.000000115 0.000000941 46 6 -0.000003341 -0.000006435 0.000000490 47 1 -0.000000282 -0.000000575 -0.000000158 48 1 -0.000000043 0.000000079 -0.000000104 49 6 0.000002364 0.000005727 0.000000491 50 6 -0.000002126 0.000009921 -0.000001385 51 1 -0.000000801 0.000000499 -0.000000047 52 1 0.000000116 0.000000908 0.000000246 53 1 0.000000027 0.000000073 0.000000014 54 6 0.000004168 0.000003676 -0.000002661 55 1 0.000000099 0.000000195 0.000000079 56 6 0.000005120 0.000000968 -0.000004545 57 1 0.000000281 0.000000101 -0.000000225 58 1 -0.000000005 0.000000079 -0.000000345 59 17 -0.000011237 0.000011784 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145128 RMS 0.000178314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14836 NET REACTION COORDINATE UP TO THIS POINT = 0.59368 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.857073 -0.384070 -0.329493 2 6 0 -2.071807 1.076103 -0.042568 3 6 0 -1.929124 0.011371 0.773481 4 6 0 -1.777327 -1.366197 0.189657 5 6 0 -3.091855 -2.177423 0.210362 6 6 0 -4.126319 -1.538563 -0.696540 7 1 0 -2.020031 0.881427 -1.115585 8 1 0 -1.417538 -1.306020 -0.841933 9 1 0 -1.027927 -1.932178 0.754158 10 1 0 -2.890936 -3.191863 -0.145772 11 1 0 -3.464823 -2.279171 1.233517 12 1 0 -3.818970 -1.521596 -1.746472 13 6 0 -5.456620 0.471310 -1.382896 14 1 0 -5.342426 0.056168 -2.384268 15 1 0 -6.508987 0.686369 -1.174807 16 1 0 -4.941834 1.440695 -1.359288 17 6 0 -5.277402 -0.100881 1.062568 18 1 0 -5.227243 0.973196 1.260767 19 1 0 -6.339006 -0.370672 1.157582 20 1 0 -4.708479 -0.637075 1.817175 21 6 0 -1.875093 0.086144 2.273614 22 1 0 -0.842704 -0.050162 2.614914 23 1 0 -2.233875 1.033856 2.674813 24 1 0 -2.455297 -0.717633 2.739713 25 6 0 -2.190711 2.523733 0.318690 26 1 0 -3.166971 2.905968 -0.015447 27 1 0 -2.162178 2.669527 1.400910 28 6 0 -1.106091 3.389062 -0.361797 29 1 0 -1.203001 3.286763 -1.448104 30 1 0 -1.322936 4.438464 -0.125902 31 6 0 1.160571 2.532359 -0.842039 32 1 0 0.777838 2.362255 -1.849749 33 6 0 0.308608 3.058913 0.051336 34 6 0 0.657943 3.389427 1.475321 35 1 0 0.030147 2.835497 2.182249 36 1 0 1.696174 3.168572 1.720526 37 1 0 0.487805 4.453676 1.674075 38 6 0 2.587362 2.119766 -0.646982 39 1 0 2.959598 2.401806 0.341018 40 7 0 -6.083688 -3.617919 -0.814701 41 1 0 -5.669210 -4.313667 -1.427510 42 1 0 -6.228227 -4.060368 0.087753 43 1 0 -6.998504 -3.392200 -1.193212 44 1 0 -5.059595 -2.294552 -0.718174 45 1 0 3.209976 2.649620 -1.377920 46 6 0 2.764194 0.600535 -0.835497 47 1 0 2.117598 0.081756 -0.120529 48 1 0 2.406973 0.330499 -1.839339 49 6 0 4.183123 0.114418 -0.678092 50 6 0 5.162485 0.610361 -1.703773 51 1 0 5.396043 1.669524 -1.550696 52 1 0 6.104117 0.061678 -1.697319 53 1 0 4.735669 0.523157 -2.708353 54 6 0 4.488272 -0.714612 0.333250 55 1 0 3.689635 -1.022232 1.005521 56 6 0 5.820054 -1.291704 0.647678 57 1 0 6.081447 -1.147852 1.696673 58 1 0 6.622764 -0.895942 0.029774 59 17 0 5.826616 -3.091678 0.402235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2843506 0.0908741 0.0753236 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.9277841569 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000072 0.000040 -0.000011 Rot= 1.000000 -0.000008 0.000003 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94977974 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95043276D+02 **** Warning!!: The smallest alpha delta epsilon is 0.89324131D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724526 0.000605502 0.000206528 2 6 -0.000246338 0.000064855 -0.000109459 3 6 -0.000120406 0.000018646 -0.000014997 4 6 0.000144342 0.000067957 0.000019909 5 6 0.000195088 0.000038981 -0.000045356 6 6 0.002057016 0.001692712 0.000036737 7 1 0.000003511 0.000001842 -0.000001447 8 1 0.000017664 0.000008807 0.000001763 9 1 0.000026878 0.000021778 0.000012123 10 1 0.000021832 -0.000004484 -0.000007497 11 1 0.000017957 -0.000002459 0.000000799 12 1 0.000078788 0.000064326 0.000042424 13 6 0.000727999 0.000629784 0.000227989 14 1 0.000036393 0.000013792 0.000018761 15 1 0.000044864 0.000041464 0.000031805 16 1 0.000025216 0.000058595 -0.000024968 17 6 0.000230430 0.000181447 0.000099913 18 1 -0.000105591 -0.000018837 0.000047928 19 1 0.000061513 -0.000088880 -0.000050976 20 1 0.000019321 0.000030105 0.000005436 21 6 -0.000116185 0.000125866 -0.000043325 22 1 -0.000011966 0.000033802 -0.000017891 23 1 -0.000024165 -0.000008764 -0.000003854 24 1 0.000026884 0.000000133 -0.000006847 25 6 -0.000154081 0.000038962 -0.000077889 26 1 -0.000006714 0.000009595 -0.000006005 27 1 -0.000011597 -0.000001526 -0.000004242 28 6 -0.000046032 -0.000024868 -0.000033668 29 1 -0.000000895 0.000000071 -0.000002303 30 1 -0.000003451 -0.000002943 -0.000000216 31 6 -0.000043706 -0.000043362 0.000013803 32 1 -0.000000971 -0.000001155 0.000000467 33 6 -0.000059721 -0.000054643 0.000010715 34 6 -0.000061971 -0.000013271 0.000003453 35 1 -0.000006070 0.000006808 0.000003002 36 1 -0.000005386 -0.000005770 0.000001812 37 1 0.000003168 0.000000098 -0.000003456 38 6 -0.000035233 -0.000014449 0.000013535 39 1 -0.000001661 -0.000000135 0.000001020 40 7 -0.001188772 -0.001355550 -0.000149329 41 1 -0.000083662 -0.000144713 -0.000038673 42 1 -0.000132356 -0.000184839 0.000003594 43 1 -0.000186992 -0.000173505 -0.000037050 44 1 -0.001797357 -0.001644545 -0.000115324 45 1 -0.000003259 0.000000786 0.000000617 46 6 -0.000004673 -0.000009829 0.000000145 47 1 0.000001006 -0.000001675 -0.000000109 48 1 0.000000414 -0.000000449 0.000000072 49 6 0.000002042 0.000007328 0.000001052 50 6 -0.000004318 0.000011863 -0.000002381 51 1 -0.000000076 0.000001296 -0.000000430 52 1 0.000000228 0.000001429 0.000000487 53 1 0.000000235 0.000000238 0.000000121 54 6 0.000005185 0.000003116 -0.000002421 55 1 0.000000529 -0.000000674 -0.000000525 56 6 0.000005712 0.000000621 -0.000005596 57 1 0.000000515 0.000000752 -0.000000172 58 1 0.000000525 0.000000274 -0.000000099 59 17 -0.000016177 0.000017696 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057016 RMS 0.000325714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14669 NET REACTION COORDINATE UP TO THIS POINT = 0.74037 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.853181 -0.382172 -0.328473 2 6 0 -2.073350 1.076402 -0.043131 3 6 0 -1.929832 0.011955 0.773208 4 6 0 -1.776142 -1.365575 0.190036 5 6 0 -3.090506 -2.177470 0.210101 6 6 0 -4.123675 -1.536661 -0.696416 7 1 0 -2.021063 0.881603 -1.116105 8 1 0 -1.415569 -1.305270 -0.841291 9 1 0 -1.026288 -1.930143 0.755413 10 1 0 -2.888622 -3.191414 -0.146997 11 1 0 -3.463311 -2.280197 1.233195 12 1 0 -3.814530 -1.517841 -1.745748 13 6 0 -5.450171 0.476680 -1.380919 14 1 0 -5.337413 0.062212 -2.382657 15 1 0 -6.501327 0.695785 -1.171504 16 1 0 -4.931932 1.444485 -1.356870 17 6 0 -5.275871 -0.100487 1.063457 18 1 0 -5.245308 0.974834 1.261072 19 1 0 -6.333054 -0.390145 1.157551 20 1 0 -4.698928 -0.627176 1.819057 21 6 0 -1.875988 0.087388 2.273275 22 1 0 -0.842350 -0.040981 2.614027 23 1 0 -2.241714 1.032655 2.674295 24 1 0 -2.449995 -0.720688 2.739692 25 6 0 -2.192059 2.524078 0.317928 26 1 0 -3.167817 2.906959 -0.017042 27 1 0 -2.164414 2.669935 1.400145 28 6 0 -1.106580 3.388823 -0.362082 29 1 0 -1.203210 3.286571 -1.448430 30 1 0 -1.323196 4.438307 -0.126333 31 6 0 1.160095 2.531932 -0.841990 32 1 0 0.777385 2.361703 -1.849687 33 6 0 0.308022 3.058453 0.051318 34 6 0 0.657322 3.389302 1.475239 35 1 0 0.028141 2.837090 2.182298 36 1 0 1.695038 3.166784 1.721092 37 1 0 0.488919 4.454002 1.673114 38 6 0 2.586962 2.119565 -0.646934 39 1 0 2.959115 2.401643 0.341090 40 7 0 -6.090624 -3.625668 -0.815896 41 1 0 -5.677577 -4.322231 -1.429569 42 1 0 -6.236725 -4.072673 0.084686 43 1 0 -7.007460 -3.404723 -1.194073 44 1 0 -5.068560 -2.305471 -0.721162 45 1 0 3.209431 2.649619 -1.377841 46 6 0 2.764069 0.600374 -0.835533 47 1 0 2.117559 0.081427 -0.120610 48 1 0 2.406902 0.330330 -1.839392 49 6 0 4.183042 0.114389 -0.678137 50 6 0 5.162359 0.610364 -1.703845 51 1 0 5.395748 1.669587 -1.550883 52 1 0 6.104088 0.061849 -1.697300 53 1 0 4.735584 0.522998 -2.708427 54 6 0 4.488237 -0.714631 0.333203 55 1 0 3.689620 -1.022304 1.005470 56 6 0 5.820024 -1.291708 0.647613 57 1 0 6.081486 -1.147791 1.696582 58 1 0 6.622719 -0.896014 0.029640 59 17 0 5.826499 -3.091699 0.402274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2841975 0.0908835 0.0753179 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.8015088334 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000069 -0.000109 -0.000022 Rot= 1.000000 -0.000004 0.000002 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94985446 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94051825D+02 **** Warning!!: The smallest alpha delta epsilon is 0.90164982D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395757 0.000344022 0.000152641 2 6 -0.000177445 0.000032718 -0.000064549 3 6 -0.000067310 0.000108599 -0.000059911 4 6 0.000174288 0.000106776 0.000054830 5 6 0.000280223 -0.000014699 -0.000027541 6 6 -0.001653163 -0.001592849 -0.000116052 7 1 -0.000008432 -0.000004577 0.000008607 8 1 -0.000011517 -0.000015994 0.000003679 9 1 -0.000028444 -0.000025015 -0.000005734 10 1 -0.000011536 0.000003389 0.000004751 11 1 -0.000019083 0.000006841 0.000005048 12 1 -0.000103067 -0.000084631 -0.000029515 13 6 0.000983516 0.000781962 0.000295493 14 1 -0.000069993 -0.000010584 -0.000040607 15 1 -0.000049942 -0.000032414 -0.000048537 16 1 -0.000025318 -0.000111094 0.000025038 17 6 -0.000091724 0.000123405 0.000256256 18 1 -0.000019691 -0.000414227 -0.000134473 19 1 0.000371731 0.000072901 0.000064570 20 1 -0.000087915 0.000122882 -0.000082813 21 6 -0.000109968 0.000195823 0.000002389 22 1 -0.000048547 0.000020903 0.000008672 23 1 0.000004475 -0.000067870 -0.000011236 24 1 0.000047006 0.000026115 -0.000016538 25 6 -0.000181297 0.000061209 -0.000113766 26 1 0.000013802 -0.000020288 0.000004534 27 1 0.000010516 0.000002104 0.000006570 28 6 -0.000056107 -0.000016793 -0.000028844 29 1 0.000000810 -0.000002481 0.000005199 30 1 0.000004651 0.000003363 0.000000572 31 6 -0.000057036 -0.000050662 0.000020204 32 1 0.000000510 0.000000317 -0.000000181 33 6 -0.000072753 -0.000056255 0.000011029 34 6 -0.000087492 -0.000012326 0.000006635 35 1 -0.000000547 0.000006337 -0.000009987 36 1 -0.000000299 -0.000004475 0.000002934 37 1 0.000010008 -0.000001610 -0.000001584 38 6 -0.000046867 -0.000017763 0.000023368 39 1 0.000001443 -0.000000479 -0.000000921 40 7 -0.001285480 -0.001488792 -0.000263698 41 1 0.000145816 0.000222703 0.000040638 42 1 0.000206528 0.000265465 -0.000029175 43 1 0.000262205 0.000241162 0.000053638 44 1 0.001463844 0.001258745 0.000039454 45 1 0.000005570 -0.000000963 -0.000000366 46 6 -0.000004925 -0.000010718 -0.000000787 47 1 -0.000002193 0.000002361 -0.000000747 48 1 -0.000000850 0.000000709 -0.000000331 49 6 0.000003024 0.000007535 0.000000133 50 6 -0.000003044 0.000019786 0.000000867 51 1 -0.000002460 -0.000001539 0.000000132 52 1 0.000000372 -0.000000554 0.000000176 53 1 -0.000000373 -0.000001277 -0.000000183 54 6 0.000006556 0.000004966 -0.000004394 55 1 -0.000001202 0.000000804 0.000000576 56 6 0.000008446 0.000003559 -0.000007677 57 1 -0.000000763 -0.000000950 0.000000239 58 1 -0.000001175 -0.000000312 -0.000000120 59 17 -0.000013140 0.000014727 0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653163 RMS 0.000301220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13886 NET REACTION COORDINATE UP TO THIS POINT = 0.87923 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.848510 -0.378014 -0.326932 2 6 0 -2.075296 1.076935 -0.043997 3 6 0 -1.930738 0.012528 0.772865 4 6 0 -1.775380 -1.364763 0.190109 5 6 0 -3.088839 -2.177599 0.209831 6 6 0 -4.125173 -1.539778 -0.696733 7 1 0 -2.021928 0.881817 -1.116833 8 1 0 -1.414084 -1.304706 -0.840940 9 1 0 -1.025802 -1.928703 0.756444 10 1 0 -2.886718 -3.191390 -0.147240 11 1 0 -3.462093 -2.281106 1.232727 12 1 0 -3.813729 -1.517354 -1.745377 13 6 0 -5.443012 0.482258 -1.378752 14 1 0 -5.332330 0.067759 -2.380749 15 1 0 -6.493752 0.703503 -1.168603 16 1 0 -4.922896 1.448861 -1.354066 17 6 0 -5.273704 -0.100048 1.064325 18 1 0 -5.258531 0.975472 1.260611 19 1 0 -6.326763 -0.404633 1.158022 20 1 0 -4.690855 -0.619163 1.820452 21 6 0 -1.876988 0.088886 2.272862 22 1 0 -0.842367 -0.032548 2.613263 23 1 0 -2.248808 1.031721 2.673933 24 1 0 -2.445082 -0.723232 2.739457 25 6 0 -2.193396 2.524569 0.317119 26 1 0 -3.168746 2.908025 -0.018330 27 1 0 -2.166069 2.670259 1.399366 28 6 0 -1.106979 3.388739 -0.362410 29 1 0 -1.203257 3.286590 -1.448783 30 1 0 -1.323330 4.438272 -0.126675 31 6 0 1.159706 2.531525 -0.841805 32 1 0 0.777133 2.361305 -1.849563 33 6 0 0.307475 3.057984 0.051426 34 6 0 0.656745 3.389235 1.475263 35 1 0 0.026247 2.838752 2.182481 36 1 0 1.693956 3.164981 1.721691 37 1 0 0.490281 4.454401 1.672285 38 6 0 2.586666 2.119438 -0.646736 39 1 0 2.958800 2.401530 0.341282 40 7 0 -6.098327 -3.634777 -0.817436 41 1 0 -5.684040 -4.329153 -1.431990 42 1 0 -6.242296 -4.080804 0.083328 43 1 0 -7.014195 -3.411443 -1.194780 44 1 0 -5.055855 -2.295299 -0.721430 45 1 0 3.209011 2.649677 -1.377620 46 6 0 2.764075 0.600302 -0.835522 47 1 0 2.117631 0.081159 -0.120667 48 1 0 2.406968 0.330299 -1.839416 49 6 0 4.183121 0.114470 -0.678115 50 6 0 5.162376 0.610491 -1.703853 51 1 0 5.395601 1.669763 -1.551031 52 1 0 6.104173 0.062102 -1.697212 53 1 0 4.735646 0.522887 -2.708437 54 6 0 4.488335 -0.714590 0.333180 55 1 0 3.689716 -1.022337 1.005419 56 6 0 5.820125 -1.291723 0.647558 57 1 0 6.081605 -1.147752 1.696516 58 1 0 6.622797 -0.896054 0.029546 59 17 0 5.826472 -3.091664 0.402270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2840194 0.0908911 0.0753089 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.7478622809 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000076 0.000043 0.000003 Rot= 1.000000 -0.000006 0.000002 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94994859 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94712142D+02 **** Warning!!: The smallest alpha delta epsilon is 0.88111510D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549721 0.000348169 0.000191413 2 6 -0.000257891 0.000061253 -0.000126027 3 6 -0.000144040 0.000020120 -0.000031859 4 6 0.000048391 0.000049190 -0.000001118 5 6 0.000142999 -0.000035611 -0.000043414 6 6 0.000945905 0.000663791 0.000015826 7 1 0.000004991 0.000001302 -0.000004389 8 1 -0.000004406 0.000005684 -0.000004058 9 1 0.000001474 0.000009341 -0.000001641 10 1 0.000003845 -0.000012869 0.000000310 11 1 0.000003109 -0.000009070 -0.000000241 12 1 0.000031125 0.000011717 0.000014383 13 6 0.000867454 0.000657416 0.000253002 14 1 0.000031820 0.000009610 0.000021098 15 1 0.000034843 0.000013177 0.000024319 16 1 0.000012190 0.000038402 -0.000004986 17 6 0.000143173 0.000220337 0.000181806 18 1 -0.000049126 -0.000233863 -0.000012444 19 1 0.000249859 -0.000000856 -0.000036207 20 1 -0.000049651 0.000061503 -0.000049132 21 6 -0.000140363 0.000156055 -0.000025345 22 1 -0.000051766 0.000028242 -0.000025547 23 1 -0.000000897 -0.000042005 -0.000013865 24 1 0.000045044 0.000034249 -0.000019725 25 6 -0.000176044 0.000035747 -0.000099405 26 1 -0.000006085 0.000006724 -0.000003248 27 1 -0.000004888 -0.000001913 -0.000003267 28 6 -0.000062285 -0.000028940 -0.000044445 29 1 0.000000314 0.000002107 -0.000001975 30 1 -0.000003247 -0.000001972 0.000000606 31 6 -0.000061072 -0.000058381 0.000017370 32 1 0.000000554 0.000000206 0.000001058 33 6 -0.000080018 -0.000064354 0.000008983 34 6 -0.000087502 -0.000013396 0.000001995 35 1 -0.000003176 0.000008708 0.000001425 36 1 -0.000008436 -0.000005423 0.000002440 37 1 0.000005631 -0.000003714 -0.000001410 38 6 -0.000050792 -0.000021702 0.000021229 39 1 -0.000000632 0.000000448 0.000002227 40 7 -0.000965252 -0.001185780 -0.000202505 41 1 -0.000045182 -0.000065054 -0.000021519 42 1 -0.000067763 -0.000094047 0.000034938 43 1 -0.000133573 -0.000059449 -0.000031892 44 1 -0.000648176 -0.000546229 0.000021871 45 1 -0.000002492 0.000001522 0.000002370 46 6 -0.000010036 -0.000014615 -0.000000189 47 1 0.000001773 -0.000001180 0.000000427 48 1 0.000001508 0.000001026 0.000000375 49 6 -0.000000822 0.000007541 0.000001229 50 6 -0.000010268 0.000014243 -0.000003710 51 1 0.000000929 0.000002633 -0.000000025 52 1 0.000000969 0.000002737 0.000001262 53 1 0.000001511 0.000000820 0.000000817 54 6 0.000003951 0.000004216 -0.000003095 55 1 0.000001398 -0.000000187 -0.000000266 56 6 0.000005585 0.000002271 -0.000007183 57 1 0.000001145 0.000000835 0.000000066 58 1 0.000001418 0.000001129 0.000000354 59 17 -0.000016748 0.000018142 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185780 RMS 0.000194498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14143 NET REACTION COORDINATE UP TO THIS POINT = 1.02066 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.842696 -0.374527 -0.325207 2 6 0 -2.077877 1.077236 -0.045173 3 6 0 -1.932262 0.013024 0.772221 4 6 0 -1.774589 -1.364199 0.190192 5 6 0 -3.087109 -2.178190 0.209711 6 6 0 -4.123127 -1.539719 -0.696662 7 1 0 -2.023310 0.881932 -1.117908 8 1 0 -1.413051 -1.304065 -0.840760 9 1 0 -1.024435 -1.926687 0.757174 10 1 0 -2.884748 -3.191682 -0.147942 11 1 0 -3.460679 -2.282463 1.232408 12 1 0 -3.809996 -1.515225 -1.744706 13 6 0 -5.434108 0.488743 -1.376139 14 1 0 -5.323368 0.075236 -2.378487 15 1 0 -6.484855 0.710218 -1.166139 16 1 0 -4.913888 1.455186 -1.349662 17 6 0 -5.270598 -0.099394 1.065557 18 1 0 -5.263504 0.975022 1.263374 19 1 0 -6.320944 -0.411904 1.156370 20 1 0 -4.686877 -0.616145 1.822083 21 6 0 -1.878516 0.090405 2.272099 22 1 0 -0.843291 -0.026719 2.611866 23 1 0 -2.253775 1.031824 2.673016 24 1 0 -2.442806 -0.723898 2.739188 25 6 0 -2.195365 2.524868 0.315993 26 1 0 -3.170225 2.909256 -0.019860 27 1 0 -2.168369 2.670338 1.398270 28 6 0 -1.107845 3.388367 -0.362903 29 1 0 -1.203643 3.286475 -1.449337 30 1 0 -1.323884 4.437953 -0.127122 31 6 0 1.158911 2.530845 -0.841611 32 1 0 0.776565 2.360646 -1.849457 33 6 0 0.306434 3.057220 0.051473 34 6 0 0.655673 3.388974 1.475222 35 1 0 0.024239 2.839956 2.182739 36 1 0 1.692502 3.163454 1.722091 37 1 0 0.490705 4.454519 1.671444 38 6 0 2.586004 2.119162 -0.646484 39 1 0 2.958051 2.401265 0.341568 40 7 0 -6.106747 -3.644033 -0.818865 41 1 0 -5.692299 -4.337547 -1.434334 42 1 0 -6.250870 -4.092115 0.080964 43 1 0 -7.023176 -3.421862 -1.195885 44 1 0 -5.054519 -2.294615 -0.721856 45 1 0 3.208177 2.649735 -1.377274 46 6 0 2.763900 0.600110 -0.835520 47 1 0 2.117596 0.080662 -0.120756 48 1 0 2.406912 0.330175 -1.839469 49 6 0 4.183048 0.114532 -0.678125 50 6 0 5.162237 0.610667 -1.703870 51 1 0 5.395292 1.669994 -1.551123 52 1 0 6.104144 0.062468 -1.697117 53 1 0 4.735602 0.522897 -2.708476 54 6 0 4.488341 -0.714545 0.333132 55 1 0 3.689755 -1.022401 1.005360 56 6 0 5.820149 -1.291676 0.647483 57 1 0 6.081671 -1.147639 1.696424 58 1 0 6.622814 -0.896043 0.029435 59 17 0 5.826371 -3.091601 0.402284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2838610 0.0909098 0.0753077 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.7524536262 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000009 -0.000026 -0.000005 Rot= 1.000000 -0.000008 0.000002 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95003333 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94425802D+02 **** Warning!!: The smallest alpha delta epsilon is 0.87669607D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611154 0.000295699 0.000150951 2 6 -0.000211479 0.000029226 -0.000108201 3 6 -0.000124820 0.000039825 -0.000056788 4 6 0.000097448 0.000062321 0.000017705 5 6 0.000170967 -0.000047130 -0.000010571 6 6 -0.000273836 -0.000252664 0.000007970 7 1 -0.000011637 0.000000170 0.000000552 8 1 0.000004945 0.000000344 0.000001632 9 1 0.000006617 0.000011765 0.000003177 10 1 0.000014820 -0.000000819 -0.000006254 11 1 0.000007370 -0.000006458 -0.000000087 12 1 0.000004207 -0.000010605 -0.000002788 13 6 0.000829001 0.000595469 0.000243619 14 1 0.000044167 0.000041314 -0.000012438 15 1 0.000008864 0.000031827 -0.000000340 16 1 0.000042286 0.000018778 0.000033112 17 6 0.000377960 -0.000086189 -0.000026733 18 1 -0.000029147 0.000291495 0.000040206 19 1 -0.000213068 -0.000108713 0.000013044 20 1 0.000139941 -0.000078972 0.000109777 21 6 -0.000132586 0.000138457 -0.000083753 22 1 0.000014188 0.000025633 -0.000000689 23 1 -0.000034263 0.000015976 -0.000001666 24 1 -0.000001370 -0.000017002 0.000004412 25 6 -0.000170540 0.000029810 -0.000104116 26 1 -0.000002962 -0.000000180 -0.000010162 27 1 -0.000014749 0.000001302 -0.000005435 28 6 -0.000070562 -0.000028497 -0.000042597 29 1 -0.000002962 -0.000002528 -0.000001562 30 1 -0.000003351 -0.000002095 -0.000002990 31 6 -0.000065683 -0.000057019 0.000019800 32 1 -0.000004285 -0.000004894 0.000000431 33 6 -0.000086711 -0.000061886 0.000006275 34 6 -0.000095401 -0.000020637 0.000000562 35 1 -0.000010983 0.000006197 -0.000002397 36 1 -0.000008451 -0.000007813 0.000002552 37 1 0.000000808 -0.000001416 -0.000005291 38 6 -0.000055004 -0.000022183 0.000028034 39 1 -0.000005428 -0.000002224 0.000001386 40 7 -0.000911656 -0.000996792 -0.000161137 41 1 -0.000024982 -0.000008760 -0.000002143 42 1 -0.000011139 -0.000012862 -0.000031113 43 1 0.000007430 -0.000022547 0.000005537 44 1 0.000226294 0.000181098 -0.000005240 45 1 -0.000004216 -0.000000063 0.000001891 46 6 -0.000010021 -0.000013965 0.000001637 47 1 -0.000001146 -0.000002757 -0.000001007 48 1 -0.000000993 -0.000001114 -0.000000521 49 6 -0.000000516 0.000008825 0.000001199 50 6 -0.000005982 0.000020925 0.000001921 51 1 -0.000002995 0.000000590 -0.000000341 52 1 -0.000000518 0.000001831 0.000000332 53 1 -0.000000935 -0.000000036 -0.000000394 54 6 0.000005636 0.000005720 -0.000003461 55 1 -0.000000465 -0.000000357 -0.000000203 56 6 0.000006998 0.000004734 -0.000006478 57 1 0.000000023 0.000000551 -0.000000590 58 1 -0.000000674 -0.000000226 -0.000000920 59 17 -0.000015608 0.000019522 0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996792 RMS 0.000155087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14840 NET REACTION COORDINATE UP TO THIS POINT = 1.16906 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.836387 -0.370380 -0.323323 2 6 0 -2.080445 1.077542 -0.046427 3 6 0 -1.933768 0.013459 0.771531 4 6 0 -1.773879 -1.363585 0.190167 5 6 0 -3.085403 -2.178890 0.209563 6 6 0 -4.122847 -1.541225 -0.696479 7 1 0 -2.024791 0.881980 -1.119028 8 1 0 -1.412015 -1.303476 -0.840653 9 1 0 -1.023265 -1.924698 0.757883 10 1 0 -2.882550 -3.192004 -0.148693 11 1 0 -3.459006 -2.284233 1.232152 12 1 0 -3.807683 -1.514246 -1.743886 13 6 0 -5.424942 0.495314 -1.373531 14 1 0 -5.312834 0.083694 -2.376495 15 1 0 -6.476297 0.715617 -1.164603 16 1 0 -4.905944 1.462218 -1.343971 17 6 0 -5.267163 -0.098560 1.066906 18 1 0 -5.271787 0.976407 1.265748 19 1 0 -6.315275 -0.422543 1.155048 20 1 0 -4.680289 -0.611672 1.823963 21 6 0 -1.880081 0.091873 2.271270 22 1 0 -0.844374 -0.022184 2.610629 23 1 0 -2.257841 1.032389 2.671907 24 1 0 -2.441664 -0.724007 2.738810 25 6 0 -2.197348 2.525150 0.314753 26 1 0 -3.171672 2.910281 -0.021817 27 1 0 -2.171000 2.670506 1.397050 28 6 0 -1.108699 3.387995 -0.363451 29 1 0 -1.204004 3.286254 -1.449931 30 1 0 -1.324495 4.437630 -0.127700 31 6 0 1.158125 2.530154 -0.841387 32 1 0 0.775983 2.359884 -1.849305 33 6 0 0.305397 3.056487 0.051520 34 6 0 0.654508 3.388701 1.475202 35 1 0 0.022345 2.840744 2.182886 36 1 0 1.691048 3.162315 1.722473 37 1 0 0.490545 4.454515 1.670766 38 6 0 2.585343 2.118885 -0.646154 39 1 0 2.957224 2.400954 0.341964 40 7 0 -6.114978 -3.653044 -0.820362 41 1 0 -5.699981 -4.345474 -1.436451 42 1 0 -6.258920 -4.102077 0.078830 43 1 0 -7.031251 -3.430887 -1.197264 44 1 0 -5.049071 -2.290774 -0.722154 45 1 0 3.207364 2.649813 -1.376815 46 6 0 2.763768 0.599929 -0.835493 47 1 0 2.117587 0.080128 -0.120862 48 1 0 2.406906 0.330068 -1.839509 49 6 0 4.183035 0.114636 -0.678100 50 6 0 5.162144 0.610907 -1.703852 51 1 0 5.395000 1.670286 -1.551175 52 1 0 6.104147 0.062881 -1.697028 53 1 0 4.735560 0.522966 -2.708467 54 6 0 4.488403 -0.714483 0.333097 55 1 0 3.689833 -1.022473 1.005290 56 6 0 5.820227 -1.291628 0.647405 57 1 0 6.081795 -1.147526 1.696326 58 1 0 6.622862 -0.896033 0.029296 59 17 0 5.826313 -3.091525 0.402282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2837037 0.0909284 0.0753063 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.7599912903 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000025 -0.000004 -0.000004 Rot= 1.000000 -0.000008 0.000003 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95011465 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94585412D+02 **** Warning!!: The smallest alpha delta epsilon is 0.86690421D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512845 0.000290390 0.000175154 2 6 -0.000231147 0.000028459 -0.000120784 3 6 -0.000135767 0.000017062 -0.000052769 4 6 0.000050081 0.000030084 -0.000002689 5 6 0.000137255 -0.000062811 -0.000016442 6 6 0.000375230 0.000203521 0.000024959 7 1 -0.000007120 0.000000331 -0.000008288 8 1 0.000008532 0.000005560 0.000000720 9 1 0.000008445 0.000017189 0.000005460 10 1 0.000017492 -0.000003820 -0.000005664 11 1 0.000012178 -0.000013272 -0.000002138 12 1 0.000029678 0.000013898 0.000015681 13 6 0.000823518 0.000564574 0.000223276 14 1 0.000078460 0.000057324 0.000008628 15 1 0.000048447 0.000042566 0.000021567 16 1 0.000058146 0.000065433 0.000041208 17 6 0.000101167 0.000192948 0.000185560 18 1 -0.000005042 -0.000253482 -0.000025099 19 1 0.000256946 0.000021508 -0.000012862 20 1 -0.000013295 0.000071020 -0.000023390 21 6 -0.000144224 0.000125306 -0.000096925 22 1 0.000015898 0.000033723 -0.000005020 23 1 -0.000040060 0.000021443 -0.000002512 24 1 -0.000000417 -0.000024225 0.000005203 25 6 -0.000178307 0.000016891 -0.000110554 26 1 -0.000010213 0.000007489 -0.000015215 27 1 -0.000020014 0.000001581 -0.000010194 28 6 -0.000078847 -0.000038149 -0.000052662 29 1 -0.000002237 -0.000001325 -0.000004388 30 1 -0.000004948 -0.000002758 -0.000004196 31 6 -0.000072548 -0.000062567 0.000017595 32 1 -0.000003698 -0.000005100 0.000001088 33 6 -0.000095278 -0.000066206 0.000002183 34 6 -0.000109870 -0.000026673 -0.000004848 35 1 -0.000015765 0.000005826 0.000002735 36 1 -0.000009623 -0.000009432 0.000003439 37 1 -0.000000515 0.000002335 -0.000004629 38 6 -0.000062234 -0.000026096 0.000028973 39 1 -0.000005668 -0.000002031 0.000003039 40 7 -0.000777903 -0.000829817 -0.000135475 41 1 -0.000059177 -0.000070192 -0.000020868 42 1 -0.000071369 -0.000091743 -0.000008541 43 1 -0.000081173 -0.000079202 -0.000014697 44 1 -0.000253558 -0.000216712 -0.000002854 45 1 -0.000005950 0.000000736 0.000003552 46 6 -0.000015199 -0.000017429 0.000001933 47 1 0.000000313 -0.000003834 -0.000000674 48 1 0.000000260 -0.000000550 -0.000000201 49 6 -0.000004364 0.000008624 0.000002188 50 6 -0.000012107 0.000021749 0.000001389 51 1 -0.000001903 0.000002484 -0.000000479 52 1 0.000000165 0.000003378 0.000000822 53 1 -0.000000038 0.000000483 0.000000200 54 6 0.000003049 0.000005364 -0.000002979 55 1 0.000000810 -0.000000599 -0.000000544 56 6 0.000005217 0.000005324 -0.000007103 57 1 0.000001134 0.000000974 -0.000000732 58 1 0.000000546 0.000000224 -0.000000981 59 17 -0.000016230 0.000022223 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829817 RMS 0.000142186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15079 NET REACTION COORDINATE UP TO THIS POINT = 1.31985 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.830507 -0.367200 -0.321419 2 6 0 -2.083102 1.077673 -0.047821 3 6 0 -1.935402 0.013821 0.770725 4 6 0 -1.773192 -1.363166 0.190194 5 6 0 -3.083721 -2.179866 0.209414 6 6 0 -4.121719 -1.542074 -0.696222 7 1 0 -2.026404 0.881848 -1.120306 8 1 0 -1.410864 -1.303080 -0.840456 9 1 0 -1.022040 -1.922683 0.758767 10 1 0 -2.880210 -3.192514 -0.149657 11 1 0 -3.457268 -2.286336 1.231904 12 1 0 -3.804753 -1.512984 -1.743020 13 6 0 -5.414872 0.502403 -1.370613 14 1 0 -5.300307 0.093955 -2.374551 15 1 0 -6.466787 0.722155 -1.163464 16 1 0 -4.896401 1.469479 -1.336183 17 6 0 -5.263505 -0.097851 1.068421 18 1 0 -5.272106 0.975792 1.268707 19 1 0 -6.309677 -0.426026 1.154313 20 1 0 -4.676699 -0.610180 1.825728 21 6 0 -1.881882 0.093388 2.270340 22 1 0 -0.845330 -0.015521 2.609287 23 1 0 -2.263975 1.032449 2.670620 24 1 0 -2.439314 -0.725199 2.738365 25 6 0 -2.199617 2.525297 0.313240 26 1 0 -3.173324 2.911192 -0.024352 27 1 0 -2.174210 2.670675 1.395545 28 6 0 -1.109747 3.387492 -0.364142 29 1 0 -1.204453 3.285909 -1.450683 30 1 0 -1.325312 4.437186 -0.128463 31 6 0 1.157168 2.529349 -0.841165 32 1 0 0.775275 2.358971 -1.849163 33 6 0 0.304137 3.055640 0.051515 34 6 0 0.653032 3.388360 1.475141 35 1 0 0.019702 2.841919 2.182979 36 1 0 1.689130 3.160626 1.723055 37 1 0 0.490561 4.454577 1.669837 38 6 0 2.584517 2.118539 -0.645772 39 1 0 2.956170 2.400553 0.342447 40 7 0 -6.122840 -3.661247 -0.821752 41 1 0 -5.707901 -4.352936 -1.438748 42 1 0 -6.267229 -4.112376 0.076363 43 1 0 -7.039416 -3.439863 -1.198464 44 1 0 -5.047133 -2.289865 -0.722419 45 1 0 3.206397 2.649900 -1.376238 46 6 0 2.763552 0.599696 -0.835470 47 1 0 2.117516 0.079476 -0.121007 48 1 0 2.406861 0.329940 -1.839573 49 6 0 4.182955 0.114741 -0.678079 50 6 0 5.161971 0.611195 -1.703830 51 1 0 5.394539 1.670655 -1.551254 52 1 0 6.104130 0.063441 -1.696885 53 1 0 4.735484 0.523020 -2.708465 54 6 0 4.488430 -0.714415 0.333055 55 1 0 3.689895 -1.022567 1.005217 56 6 0 5.820284 -1.291544 0.647307 57 1 0 6.081933 -1.147360 1.696198 58 1 0 6.622880 -0.896001 0.029112 59 17 0 5.826239 -3.091426 0.402292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2835697 0.0909524 0.0753098 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.8244402225 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000038 0.000005 -0.000001 Rot= 1.000000 -0.000009 0.000003 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95019498 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94782052D+02 **** Warning!!: The smallest alpha delta epsilon is 0.86228637D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554363 0.000261639 0.000131718 2 6 -0.000205969 0.000004040 -0.000116950 3 6 -0.000134121 0.000023337 -0.000066703 4 6 0.000058870 0.000032305 0.000003189 5 6 0.000141361 -0.000081826 -0.000008619 6 6 -0.000104897 -0.000183600 0.000002216 7 1 -0.000009571 -0.000001571 -0.000005272 8 1 0.000003784 0.000000465 0.000001628 9 1 0.000002834 0.000011364 0.000001921 10 1 0.000010213 -0.000002826 -0.000005957 11 1 0.000009026 -0.000011599 -0.000003069 12 1 0.000002179 -0.000006467 0.000010877 13 6 0.000845899 0.000586508 0.000263014 14 1 0.000071383 0.000057133 0.000009737 15 1 0.000048338 0.000028805 -0.000000906 16 1 0.000038662 0.000019885 0.000048722 17 6 0.000531648 -0.000122661 0.000015470 18 1 -0.000039909 0.000370172 0.000078755 19 1 -0.000267432 -0.000135634 0.000008272 20 1 0.000096916 -0.000058706 0.000061100 21 6 -0.000142455 0.000115830 -0.000022320 22 1 -0.000074396 0.000043848 -0.000024194 23 1 -0.000012334 -0.000055431 -0.000023528 24 1 0.000046729 0.000047634 -0.000024040 25 6 -0.000185253 0.000003793 -0.000129860 26 1 -0.000007807 0.000002223 -0.000014587 27 1 -0.000018103 -0.000000041 -0.000009886 28 6 -0.000088138 -0.000042307 -0.000061015 29 1 -0.000002887 -0.000002366 -0.000003935 30 1 -0.000005413 -0.000003100 -0.000004305 31 6 -0.000079714 -0.000066971 0.000019455 32 1 -0.000004148 -0.000005307 0.000000716 33 6 -0.000106169 -0.000070085 -0.000000643 34 6 -0.000127747 -0.000027832 0.000000322 35 1 -0.000012147 0.000010293 -0.000004145 36 1 -0.000016339 -0.000009023 0.000003269 37 1 0.000001093 -0.000005581 -0.000005935 38 6 -0.000069249 -0.000029307 0.000035222 39 1 -0.000006620 -0.000002724 0.000003006 40 7 -0.000746521 -0.000775928 -0.000124013 41 1 -0.000036906 -0.000027190 -0.000009298 42 1 -0.000033673 -0.000037013 -0.000026558 43 1 -0.000029370 -0.000034154 -0.000003614 44 1 0.000159300 0.000125318 0.000002238 45 1 -0.000005611 0.000000364 0.000003853 46 6 -0.000017798 -0.000019388 0.000002565 47 1 -0.000000709 -0.000003807 -0.000001101 48 1 -0.000000480 -0.000000683 -0.000000450 49 6 -0.000006118 0.000009211 0.000002538 50 6 -0.000013964 0.000026047 0.000003273 51 1 -0.000003287 0.000002037 -0.000000343 52 1 -0.000000322 0.000003586 0.000001032 53 1 -0.000000514 0.000000299 0.000000065 54 6 0.000002795 0.000005547 -0.000003415 55 1 0.000000160 -0.000000617 -0.000000376 56 6 0.000005674 0.000006820 -0.000008459 57 1 0.000000633 0.000000979 -0.000000785 58 1 -0.000000139 0.000000210 -0.000001093 59 17 -0.000015631 0.000024055 0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845899 RMS 0.000143357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15069 NET REACTION COORDINATE UP TO THIS POINT = 1.47053 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.823842 -0.363253 -0.319410 2 6 0 -2.085701 1.077653 -0.049305 3 6 0 -1.937069 0.014008 0.769893 4 6 0 -1.772579 -1.362876 0.190168 5 6 0 -3.082102 -2.180889 0.209276 6 6 0 -4.120959 -1.543233 -0.695950 7 1 0 -2.027805 0.881511 -1.121644 8 1 0 -1.409945 -1.302847 -0.840358 9 1 0 -1.020920 -1.920905 0.759501 10 1 0 -2.878160 -3.193131 -0.150531 11 1 0 -3.455676 -2.288455 1.231646 12 1 0 -3.802341 -1.512156 -1.742155 13 6 0 -5.404835 0.509337 -1.367666 14 1 0 -5.287314 0.103988 -2.372496 15 1 0 -6.457747 0.726777 -1.162559 16 1 0 -4.888605 1.477328 -1.328413 17 6 0 -5.259734 -0.097086 1.069981 18 1 0 -5.280009 0.977301 1.271730 19 1 0 -6.303889 -0.436848 1.153107 20 1 0 -4.670023 -0.606118 1.827688 21 6 0 -1.883777 0.094767 2.269368 22 1 0 -0.846892 -0.010463 2.607978 23 1 0 -2.268784 1.032653 2.669223 24 1 0 -2.438057 -0.725435 2.737901 25 6 0 -2.201874 2.525272 0.311620 26 1 0 -3.175024 2.911790 -0.026911 27 1 0 -2.177352 2.670637 1.393934 28 6 0 -1.110870 3.386916 -0.364925 29 1 0 -1.204945 3.285523 -1.451529 30 1 0 -1.326285 4.436639 -0.129263 31 6 0 1.156169 2.528510 -0.840933 32 1 0 0.774580 2.358051 -1.849037 33 6 0 0.302796 3.054760 0.051479 34 6 0 0.651412 3.387979 1.475068 35 1 0 0.017006 2.842954 2.183022 36 1 0 1.687077 3.159010 1.723621 37 1 0 0.490330 4.454548 1.668944 38 6 0 2.583641 2.118162 -0.645322 39 1 0 2.955024 2.400088 0.343021 40 7 0 -6.130324 -3.668812 -0.823012 41 1 0 -5.715069 -4.359443 -1.440863 42 1 0 -6.274950 -4.121501 0.074174 43 1 0 -7.046830 -3.447449 -1.199652 44 1 0 -5.042857 -2.286838 -0.722400 45 1 0 3.205410 2.649981 -1.375550 46 6 0 2.763315 0.599444 -0.835434 47 1 0 2.117419 0.078769 -0.121165 48 1 0 2.406806 0.329820 -1.839637 49 6 0 4.182864 0.114850 -0.678044 50 6 0 5.161779 0.611519 -1.703786 51 1 0 5.394024 1.671064 -1.551305 52 1 0 6.104105 0.064059 -1.696712 53 1 0 4.735398 0.523095 -2.708444 54 6 0 4.488455 -0.714354 0.333012 55 1 0 3.689955 -1.022691 1.005135 56 6 0 5.820345 -1.291464 0.647201 57 1 0 6.082070 -1.147195 1.696063 58 1 0 6.622895 -0.895964 0.028919 59 17 0 5.826172 -3.091326 0.402294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2834569 0.0909781 0.0753156 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.9122882704 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000018 0.000000 -0.000000 Rot= 1.000000 -0.000009 0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95027354 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95286722D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85577659D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508332 0.000301113 0.000198232 2 6 -0.000220862 -0.000003673 -0.000133399 3 6 -0.000133501 0.000002414 -0.000065539 4 6 0.000053553 0.000009573 0.000003963 5 6 0.000135024 -0.000083218 -0.000015022 6 6 0.000245449 0.000090723 0.000048634 7 1 -0.000007497 -0.000002006 -0.000007270 8 1 0.000008427 0.000002344 0.000000575 9 1 0.000009480 0.000014561 0.000006571 10 1 0.000016267 -0.000003784 -0.000006168 11 1 0.000010410 -0.000014051 -0.000001228 12 1 0.000032195 0.000014058 -0.000000397 13 6 0.000854593 0.000586572 0.000223698 14 1 0.000086670 0.000071877 0.000022859 15 1 0.000053624 0.000030981 0.000009248 16 1 0.000044390 0.000053029 0.000050909 17 6 -0.000058604 0.000275747 0.000245501 18 1 0.000019667 -0.000472398 -0.000066583 19 1 0.000446906 0.000098442 -0.000019908 20 1 -0.000038024 0.000094566 -0.000033018 21 6 -0.000164736 0.000113847 -0.000112396 22 1 0.000024856 0.000037487 -0.000002141 23 1 -0.000050284 0.000027871 -0.000001007 24 1 -0.000002888 -0.000035785 0.000008953 25 6 -0.000190649 -0.000006654 -0.000137249 26 1 -0.000011243 0.000004261 -0.000017760 27 1 -0.000022066 0.000000202 -0.000011319 28 6 -0.000095885 -0.000052613 -0.000068080 29 1 -0.000003276 -0.000002806 -0.000005396 30 1 -0.000006885 -0.000003934 -0.000005554 31 6 -0.000084786 -0.000070967 0.000018199 32 1 -0.000004498 -0.000006168 0.000000977 33 6 -0.000114424 -0.000074330 -0.000004518 34 6 -0.000140443 -0.000032764 -0.000007054 35 1 -0.000018618 0.000007753 0.000000088 36 1 -0.000014433 -0.000011121 0.000004101 37 1 -0.000001166 -0.000000377 -0.000006190 38 6 -0.000075163 -0.000032211 0.000038766 39 1 -0.000007705 -0.000003127 0.000003989 40 7 -0.000682769 -0.000677634 -0.000111846 41 1 -0.000051829 -0.000049445 -0.000015245 42 1 -0.000058490 -0.000070845 -0.000013507 43 1 -0.000063910 -0.000057949 -0.000011498 44 1 -0.000156917 -0.000129264 -0.000007184 45 1 -0.000006717 0.000000594 0.000004875 46 6 -0.000021495 -0.000021500 0.000003182 47 1 -0.000000408 -0.000004704 -0.000001127 48 1 -0.000000251 -0.000000692 -0.000000332 49 6 -0.000009136 0.000009311 0.000003169 50 6 -0.000017888 0.000028401 0.000004172 51 1 -0.000003462 0.000002869 -0.000000383 52 1 -0.000000174 0.000004403 0.000001216 53 1 -0.000000486 0.000000527 0.000000264 54 6 0.000001042 0.000005177 -0.000003481 55 1 0.000000498 -0.000000900 -0.000000619 56 6 0.000004437 0.000007742 -0.000008868 57 1 0.000001020 0.000001186 -0.000000927 58 1 0.000000155 0.000000304 -0.000001312 59 17 -0.000015431 0.000026983 0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854593 RMS 0.000140914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15093 NET REACTION COORDINATE UP TO THIS POINT = 1.62147 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.817750 -0.360109 -0.317348 2 6 0 -2.088313 1.077464 -0.050909 3 6 0 -1.938728 0.014134 0.768984 4 6 0 -1.771872 -1.362735 0.190240 5 6 0 -3.080460 -2.182085 0.209131 6 6 0 -4.119830 -1.544081 -0.695611 7 1 0 -2.029279 0.880981 -1.123106 8 1 0 -1.408701 -1.302837 -0.840098 9 1 0 -1.019740 -1.919141 0.760540 10 1 0 -2.875920 -3.193834 -0.151599 11 1 0 -3.453944 -2.290822 1.231408 12 1 0 -3.799381 -1.510929 -1.741234 13 6 0 -5.394242 0.516700 -1.364511 14 1 0 -5.272456 0.115694 -2.370525 15 1 0 -6.448299 0.731867 -1.162403 16 1 0 -4.880086 1.485542 -1.318714 17 6 0 -5.255877 -0.096498 1.071670 18 1 0 -5.276809 0.975908 1.275192 19 1 0 -6.298391 -0.437191 1.152455 20 1 0 -4.667593 -0.606231 1.829546 21 6 0 -1.885835 0.096200 2.268339 22 1 0 -0.848027 -0.002854 2.606652 23 1 0 -2.276095 1.032326 2.667725 24 1 0 -2.435255 -0.727193 2.737359 25 6 0 -2.204334 2.525109 0.309780 26 1 0 -3.176867 2.912236 -0.029964 27 1 0 -2.180951 2.670570 1.392096 28 6 0 -1.112139 3.386220 -0.365830 29 1 0 -1.205514 3.284979 -1.452502 30 1 0 -1.327442 4.435978 -0.130248 31 6 0 1.155054 2.527587 -0.840706 32 1 0 0.773794 2.356981 -1.848913 33 6 0 0.301293 3.053801 0.051392 34 6 0 0.649537 3.387560 1.474953 35 1 0 0.013682 2.844296 2.182981 36 1 0 1.684644 3.156984 1.724361 37 1 0 0.490195 4.454585 1.667832 38 6 0 2.582649 2.117740 -0.644812 39 1 0 2.953678 2.399543 0.343698 40 7 0 -6.137521 -3.675762 -0.824266 41 1 0 -5.722486 -4.365688 -1.443070 42 1 0 -6.282644 -4.130479 0.071839 43 1 0 -7.054242 -3.454814 -1.200693 44 1 0 -5.040869 -2.285621 -0.722584 45 1 0 3.204330 2.650084 -1.374731 46 6 0 2.763024 0.599161 -0.835396 47 1 0 2.117277 0.077971 -0.121360 48 1 0 2.406728 0.329699 -1.839719 49 6 0 4.182730 0.114971 -0.678009 50 6 0 5.161531 0.611897 -1.703732 51 1 0 5.393365 1.671552 -1.551373 52 1 0 6.104073 0.064814 -1.696497 53 1 0 4.735283 0.523167 -2.708420 54 6 0 4.488460 -0.714284 0.332963 55 1 0 3.690004 -1.022835 1.005042 56 6 0 5.820398 -1.291347 0.647081 57 1 0 6.082223 -1.146979 1.695905 58 1 0 6.622889 -0.895900 0.028688 59 17 0 5.826108 -3.091199 0.402307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2833625 0.0910072 0.0753247 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.0490881254 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000045 0.000021 0.000003 Rot= 1.000000 -0.000010 0.000003 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95035110 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95488315D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85221089D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594724 0.000232080 0.000128568 2 6 -0.000205058 -0.000017382 -0.000138244 3 6 -0.000137079 -0.000005238 -0.000066372 4 6 0.000059326 0.000006283 0.000005604 5 6 0.000130407 -0.000096611 -0.000010771 6 6 -0.000018531 -0.000092617 -0.000006127 7 1 -0.000007694 -0.000003473 -0.000005320 8 1 0.000003996 -0.000001569 0.000002410 9 1 0.000000711 0.000009595 0.000002404 10 1 0.000009413 -0.000004322 -0.000005631 11 1 0.000009010 -0.000012144 -0.000003514 12 1 -0.000006006 -0.000014134 0.000023706 13 6 0.000887505 0.000608113 0.000274952 14 1 0.000078418 0.000066792 0.000027715 15 1 0.000044184 0.000018349 -0.000009499 16 1 0.000016224 0.000008495 0.000055027 17 6 0.000710891 -0.000192360 -0.000021056 18 1 -0.000055064 0.000557969 0.000119060 19 1 -0.000437336 -0.000196729 0.000008254 20 1 0.000115423 -0.000101256 0.000077812 21 6 -0.000158420 0.000105098 -0.000007238 22 1 -0.000101926 0.000049006 -0.000030612 23 1 -0.000007169 -0.000079920 -0.000031063 24 1 0.000061547 0.000066773 -0.000033782 25 6 -0.000198744 -0.000023932 -0.000152816 26 1 -0.000007308 -0.000001246 -0.000016466 27 1 -0.000018951 -0.000001687 -0.000011677 28 6 -0.000105727 -0.000059167 -0.000078309 29 1 -0.000003290 -0.000003268 -0.000004739 30 1 -0.000007106 -0.000004227 -0.000005191 31 6 -0.000092108 -0.000076305 0.000019359 32 1 -0.000004096 -0.000005692 0.000000608 33 6 -0.000125384 -0.000079274 -0.000007191 34 6 -0.000159202 -0.000034102 -0.000003360 35 1 -0.000014266 0.000011999 -0.000005641 36 1 -0.000019606 -0.000010190 0.000003952 37 1 0.000000965 -0.000006504 -0.000006628 38 6 -0.000082434 -0.000035659 0.000045241 39 1 -0.000007723 -0.000003376 0.000003923 40 7 -0.000675581 -0.000648329 -0.000111872 41 1 -0.000029134 -0.000018660 -0.000010135 42 1 -0.000028241 -0.000027564 -0.000018025 43 1 -0.000025872 -0.000020053 -0.000002651 44 1 0.000095183 0.000070784 0.000002769 45 1 -0.000005886 0.000000442 0.000005189 46 6 -0.000024687 -0.000023656 0.000003548 47 1 -0.000000937 -0.000004293 -0.000001353 48 1 -0.000000533 -0.000000435 -0.000000493 49 6 -0.000011239 0.000009698 0.000003641 50 6 -0.000020814 0.000032638 0.000005682 51 1 -0.000004162 0.000002580 -0.000000285 52 1 -0.000000430 0.000004614 0.000001453 53 1 -0.000000574 0.000000367 0.000000268 54 6 0.000000010 0.000004900 -0.000004062 55 1 0.000000124 -0.000000875 -0.000000481 56 6 0.000004377 0.000008842 -0.000010197 57 1 0.000000681 0.000001199 -0.000000893 58 1 -0.000000242 0.000000410 -0.000001241 59 17 -0.000014561 0.000029219 0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887505 RMS 0.000151616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15067 NET REACTION COORDINATE UP TO THIS POINT = 1.77213 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.810676 -0.356229 -0.315265 2 6 0 -2.090895 1.077090 -0.052581 3 6 0 -1.940419 0.014054 0.768075 4 6 0 -1.771228 -1.362763 0.190283 5 6 0 -3.078922 -2.183311 0.208961 6 6 0 -4.118831 -1.544956 -0.695278 7 1 0 -2.030593 0.880220 -1.124608 8 1 0 -1.407636 -1.303021 -0.839894 9 1 0 -1.018701 -1.917667 0.761493 10 1 0 -2.873976 -3.194648 -0.152575 11 1 0 -3.452403 -2.293144 1.231126 12 1 0 -3.797208 -1.510504 -1.740392 13 6 0 -5.383761 0.523846 -1.361331 14 1 0 -5.257125 0.127231 -2.368453 15 1 0 -6.439481 0.734618 -1.162457 16 1 0 -4.873795 1.494454 -1.308978 17 6 0 -5.251875 -0.095826 1.073368 18 1 0 -5.285137 0.977655 1.278758 19 1 0 -6.292584 -0.448902 1.151089 20 1 0 -4.660654 -0.602463 1.831632 21 6 0 -1.887976 0.097478 2.267289 22 1 0 -0.849856 0.003126 2.605386 23 1 0 -2.282045 1.032057 2.666103 24 1 0 -2.433524 -0.727912 2.736814 25 6 0 -2.206784 2.524739 0.307859 26 1 0 -3.178755 2.912336 -0.032996 27 1 0 -2.184467 2.670262 1.390175 28 6 0 -1.113498 3.385414 -0.366823 29 1 0 -1.206144 3.284353 -1.453565 30 1 0 -1.328771 4.435179 -0.131274 31 6 0 1.153888 2.526620 -0.840478 32 1 0 0.773017 2.355893 -1.848816 33 6 0 0.299697 3.052794 0.051265 34 6 0 0.647518 3.387101 1.474811 35 1 0 0.010243 2.845586 2.182889 36 1 0 1.682054 3.154952 1.725096 37 1 0 0.489907 4.454557 1.666705 38 6 0 2.581599 2.117278 -0.644241 39 1 0 2.952235 2.398924 0.344459 40 7 0 -6.144166 -3.681795 -0.825307 41 1 0 -5.728947 -4.370644 -1.445109 42 1 0 -6.289558 -4.138087 0.069876 43 1 0 -7.060768 -3.460463 -1.201602 44 1 0 -5.037708 -2.283404 -0.722354 45 1 0 3.203228 2.650173 -1.373804 46 6 0 2.762693 0.598849 -0.835352 47 1 0 2.117089 0.077116 -0.121575 48 1 0 2.406626 0.329585 -1.839808 49 6 0 4.182565 0.115080 -0.677967 50 6 0 5.161246 0.612297 -1.703660 51 1 0 5.392629 1.672068 -1.551421 52 1 0 6.104020 0.065622 -1.696247 53 1 0 4.735148 0.523242 -2.708384 54 6 0 4.488443 -0.714236 0.332908 55 1 0 3.690031 -1.023016 1.004939 56 6 0 5.820434 -1.291242 0.646951 57 1 0 6.082354 -1.146771 1.695739 58 1 0 6.622860 -0.895836 0.028449 59 17 0 5.826039 -3.091082 0.402313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2832967 0.0910387 0.0753371 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.2040546483 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000003 0.000002 0.000005 Rot= 1.000000 -0.000010 0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95042768 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96004485D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84840979D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512913 0.000322298 0.000215570 2 6 -0.000217776 -0.000034481 -0.000146157 3 6 -0.000130001 -0.000014882 -0.000075006 4 6 0.000059831 -0.000013239 0.000011865 5 6 0.000139287 -0.000098799 -0.000015955 6 6 0.000110301 -0.000030772 0.000065549 7 1 -0.000005353 -0.000004171 -0.000007158 8 1 0.000008717 -0.000000049 0.000001564 9 1 0.000008629 0.000011176 0.000007111 10 1 0.000012133 -0.000002362 -0.000006617 11 1 0.000007441 -0.000013621 -0.000001699 12 1 0.000041025 0.000021764 -0.000022052 13 6 0.000893560 0.000623083 0.000229493 14 1 0.000086721 0.000080541 0.000037554 15 1 0.000059011 0.000008987 -0.000003537 16 1 0.000015232 0.000032287 0.000056385 17 6 -0.000218087 0.000323600 0.000299083 18 1 0.000050491 -0.000663578 -0.000110704 19 1 0.000616508 0.000179276 -0.000019402 20 1 -0.000062988 0.000119420 -0.000047401 21 6 -0.000182822 0.000108737 -0.000115665 22 1 0.000020349 0.000038595 -0.000001614 23 1 -0.000050623 0.000021000 -0.000002256 24 1 0.000000417 -0.000036612 0.000009498 25 6 -0.000205634 -0.000032944 -0.000161556 26 1 -0.000010797 0.000000957 -0.000017906 27 1 -0.000021323 -0.000001391 -0.000011552 28 6 -0.000113632 -0.000070862 -0.000083870 29 1 -0.000003746 -0.000004032 -0.000005716 30 1 -0.000008046 -0.000004931 -0.000006175 31 6 -0.000096754 -0.000080443 0.000018697 32 1 -0.000004353 -0.000006346 0.000000784 33 6 -0.000133453 -0.000084042 -0.000011189 34 6 -0.000171765 -0.000037683 -0.000010527 35 1 -0.000019395 0.000009460 -0.000002004 36 1 -0.000017236 -0.000011751 0.000004514 37 1 -0.000000865 -0.000002020 -0.000006942 38 6 -0.000087851 -0.000038278 0.000049603 39 1 -0.000008502 -0.000003738 0.000004528 40 7 -0.000607430 -0.000547961 -0.000099356 41 1 -0.000045514 -0.000031158 -0.000008680 42 1 -0.000046136 -0.000051942 -0.000013739 43 1 -0.000050132 -0.000040358 -0.000008136 44 1 -0.000031787 -0.000009044 0.000005993 45 1 -0.000006530 0.000000527 0.000005805 46 6 -0.000027776 -0.000025369 0.000003958 47 1 -0.000000843 -0.000004937 -0.000001421 48 1 -0.000000484 -0.000000527 -0.000000414 49 6 -0.000013962 0.000009843 0.000004169 50 6 -0.000024175 0.000035507 0.000006974 51 1 -0.000004403 0.000003007 -0.000000292 52 1 -0.000000390 0.000005046 0.000001551 53 1 -0.000000643 0.000000449 0.000000364 54 6 -0.000001639 0.000004491 -0.000004288 55 1 0.000000207 -0.000001192 -0.000000691 56 6 0.000003188 0.000009766 -0.000010589 57 1 0.000000807 0.000001247 -0.000000984 58 1 -0.000000162 0.000000382 -0.000001394 59 17 -0.000013754 0.000032069 0.000002031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893560 RMS 0.000148374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15060 NET REACTION COORDINATE UP TO THIS POINT = 1.92273 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.804289 -0.352898 -0.313078 2 6 0 -2.093477 1.076575 -0.054356 3 6 0 -1.942055 0.013926 0.767113 4 6 0 -1.770423 -1.362901 0.190438 5 6 0 -3.077268 -2.184607 0.208797 6 6 0 -4.117519 -1.545608 -0.694939 7 1 0 -2.031851 0.879303 -1.126213 8 1 0 -1.406176 -1.303389 -0.839511 9 1 0 -1.017551 -1.916197 0.762753 10 1 0 -2.871940 -3.195451 -0.153767 11 1 0 -3.450751 -2.295620 1.230833 12 1 0 -3.793867 -1.508909 -1.739459 13 6 0 -5.373016 0.531271 -1.358020 14 1 0 -5.240198 0.140027 -2.366409 15 1 0 -6.430618 0.737174 -1.163350 16 1 0 -4.867568 1.503785 -1.297680 17 6 0 -5.247984 -0.095367 1.075141 18 1 0 -5.280020 0.975759 1.282415 19 1 0 -6.287176 -0.447463 1.150445 20 1 0 -4.658899 -0.603482 1.833550 21 6 0 -1.890211 0.098785 2.266200 22 1 0 -0.851309 0.010656 2.604109 23 1 0 -2.289530 1.031544 2.664441 24 1 0 -2.430875 -0.729676 2.736230 25 6 0 -2.209381 2.524249 0.305778 26 1 0 -3.180756 2.912340 -0.036342 27 1 0 -2.188260 2.669897 1.388092 28 6 0 -1.114962 3.384502 -0.367915 29 1 0 -1.206832 3.283582 -1.454728 30 1 0 -1.330243 4.434277 -0.132448 31 6 0 1.152653 2.525595 -0.840249 32 1 0 0.772199 2.354699 -1.848720 33 6 0 0.297987 3.051722 0.051101 34 6 0 0.645316 3.386630 1.474633 35 1 0 0.006440 2.847037 2.182751 36 1 0 1.679221 3.152743 1.725914 37 1 0 0.489593 4.454568 1.665432 38 6 0 2.580479 2.116792 -0.643614 39 1 0 2.950662 2.398254 0.345306 40 7 0 -6.150823 -3.687612 -0.826390 41 1 0 -5.735817 -4.375729 -1.447125 42 1 0 -6.296677 -4.145832 0.067738 43 1 0 -7.067605 -3.466582 -1.202460 44 1 0 -5.035068 -2.280944 -0.722339 45 1 0 3.202073 2.650285 -1.372771 46 6 0 2.762338 0.598526 -0.835302 47 1 0 2.116883 0.076202 -0.121811 48 1 0 2.406522 0.329482 -1.839905 49 6 0 4.182384 0.115209 -0.677917 50 6 0 5.160935 0.612751 -1.703575 51 1 0 5.391816 1.672652 -1.551466 52 1 0 6.103968 0.066531 -1.695969 53 1 0 4.735002 0.523340 -2.708337 54 6 0 4.488423 -0.714176 0.332850 55 1 0 3.690060 -1.023218 1.004822 56 6 0 5.820476 -1.291105 0.646815 57 1 0 6.082503 -1.146519 1.695561 58 1 0 6.622830 -0.895742 0.028190 59 17 0 5.825990 -3.090933 0.402328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2832423 0.0910715 0.0753510 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.4049816697 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000045 0.000033 0.000007 Rot= 1.000000 -0.000010 0.000004 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95050439 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96248393D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84524333D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653691 0.000223432 0.000135515 2 6 -0.000210694 -0.000040800 -0.000156786 3 6 -0.000138202 -0.000031072 -0.000065017 4 6 0.000070356 -0.000017368 0.000013496 5 6 0.000123057 -0.000104539 -0.000017565 6 6 0.000183896 0.000101019 -0.000013100 7 1 -0.000007147 -0.000004688 -0.000004340 8 1 0.000005720 -0.000003023 0.000003468 9 1 0.000000473 0.000008825 0.000004219 10 1 0.000011444 -0.000006217 -0.000005577 11 1 0.000009765 -0.000012254 -0.000003390 12 1 -0.000017287 -0.000023954 0.000045160 13 6 0.000906460 0.000642638 0.000274779 14 1 0.000084397 0.000084679 0.000055565 15 1 0.000056806 0.000004442 -0.000024774 16 1 -0.000015146 -0.000012444 0.000060016 17 6 0.000817201 -0.000208020 -0.000023383 18 1 -0.000061944 0.000632979 0.000146126 19 1 -0.000516559 -0.000228686 0.000005335 20 1 0.000107275 -0.000112796 0.000072249 21 6 -0.000176108 0.000096213 -0.000031651 22 1 -0.000078528 0.000047693 -0.000024926 23 1 -0.000017869 -0.000061207 -0.000026187 24 1 0.000049615 0.000046921 -0.000027051 25 6 -0.000213591 -0.000050454 -0.000172587 26 1 -0.000007239 -0.000003777 -0.000018052 27 1 -0.000019991 -0.000002786 -0.000012700 28 6 -0.000123359 -0.000078969 -0.000093854 29 1 -0.000003750 -0.000004405 -0.000005375 30 1 -0.000008432 -0.000005218 -0.000006162 31 6 -0.000103663 -0.000085818 0.000019211 32 1 -0.000004149 -0.000006271 0.000000659 33 6 -0.000143912 -0.000089608 -0.000013558 34 6 -0.000188058 -0.000039237 -0.000009124 35 1 -0.000016761 0.000012358 -0.000005893 36 1 -0.000020744 -0.000011009 0.000004473 37 1 0.000000171 -0.000005964 -0.000007325 38 6 -0.000094496 -0.000041393 0.000054597 39 1 -0.000008670 -0.000003894 0.000004660 40 7 -0.000632755 -0.000532190 -0.000094538 41 1 -0.000024063 -0.000018480 -0.000013826 42 1 -0.000026966 -0.000025227 -0.000012439 43 1 -0.000023526 -0.000017065 -0.000001750 44 1 -0.000076047 -0.000088254 -0.000015388 45 1 -0.000006156 0.000000548 0.000006260 46 6 -0.000030952 -0.000027415 0.000004522 47 1 -0.000001056 -0.000004633 -0.000001604 48 1 -0.000000539 -0.000000220 -0.000000489 49 6 -0.000016228 0.000010111 0.000004641 50 6 -0.000027092 0.000038794 0.000008247 51 1 -0.000004791 0.000003039 -0.000000178 52 1 -0.000000466 0.000005398 0.000001753 53 1 -0.000000640 0.000000539 0.000000460 54 6 -0.000003021 0.000003840 -0.000004777 55 1 0.000000103 -0.000001088 -0.000000630 56 6 0.000002575 0.000010770 -0.000011431 57 1 0.000000711 0.000001372 -0.000000936 58 1 -0.000000289 0.000000599 -0.000001326 59 17 -0.000012825 0.000034231 0.000002278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906460 RMS 0.000159038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15038 NET REACTION COORDINATE UP TO THIS POINT = 2.07311 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.796933 -0.349209 -0.310965 2 6 0 -2.096077 1.075863 -0.056165 3 6 0 -1.943726 0.013613 0.766162 4 6 0 -1.769695 -1.363211 0.190588 5 6 0 -3.075797 -2.186010 0.208564 6 6 0 -4.116293 -1.546181 -0.694554 7 1 0 -2.033199 0.878146 -1.127831 8 1 0 -1.404842 -1.303956 -0.839141 9 1 0 -1.016587 -1.915008 0.764007 10 1 0 -2.870016 -3.196424 -0.154868 11 1 0 -3.449216 -2.298111 1.230509 12 1 0 -3.792019 -1.508942 -1.738667 13 6 0 -5.362242 0.538580 -1.354656 14 1 0 -5.222419 0.153209 -2.364326 15 1 0 -6.422217 0.737653 -1.164698 16 1 0 -4.863297 1.513777 -1.285860 17 6 0 -5.243738 -0.094721 1.076948 18 1 0 -5.286319 0.977303 1.286711 19 1 0 -6.281576 -0.457579 1.148866 20 1 0 -4.652796 -0.600964 1.835675 21 6 0 -1.892517 0.099967 2.265108 22 1 0 -0.853182 0.017676 2.602908 23 1 0 -2.296691 1.030850 2.662665 24 1 0 -2.428547 -0.731058 2.735636 25 6 0 -2.212029 2.523555 0.303612 26 1 0 -3.182833 2.912001 -0.039762 27 1 0 -2.192104 2.669347 1.385917 28 6 0 -1.116553 3.383448 -0.369098 29 1 0 -1.207614 3.282668 -1.455982 30 1 0 -1.331897 4.433223 -0.133710 31 6 0 1.151329 2.524500 -0.840028 32 1 0 0.771336 2.353423 -1.848645 33 6 0 0.296150 3.050580 0.050888 34 6 0 0.642935 3.386110 1.474414 35 1 0 0.002412 2.848497 2.182539 36 1 0 1.676178 3.150452 1.726750 37 1 0 0.489154 4.454531 1.664086 38 6 0 2.579268 2.116256 -0.642941 39 1 0 2.948950 2.397503 0.346227 40 7 0 -6.156641 -3.692171 -0.827266 41 1 0 -5.741694 -4.379378 -1.449030 42 1 0 -6.302732 -4.151811 0.066049 43 1 0 -7.073298 -3.470454 -1.203108 44 1 0 -5.033567 -2.280223 -0.722142 45 1 0 3.200860 2.650380 -1.371638 46 6 0 2.761921 0.598164 -0.835250 47 1 0 2.116610 0.075220 -0.122076 48 1 0 2.406374 0.329373 -1.840016 49 6 0 4.182148 0.115318 -0.677869 50 6 0 5.160565 0.613220 -1.703476 51 1 0 5.390897 1.673259 -1.551493 52 1 0 6.103881 0.067495 -1.695660 53 1 0 4.734817 0.523438 -2.708283 54 6 0 4.488359 -0.714139 0.332785 55 1 0 3.690049 -1.023453 1.004697 56 6 0 5.820482 -1.290973 0.646669 57 1 0 6.082617 -1.146271 1.695374 58 1 0 6.622758 -0.895648 0.027919 59 17 0 5.825923 -3.090797 0.402340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2832210 0.0911081 0.0753697 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.6191305047 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000009 0.000005 0.000010 Rot= 1.000000 -0.000010 0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95058122 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96721346D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84429964D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523992 0.000336904 0.000212517 2 6 -0.000217146 -0.000061311 -0.000155120 3 6 -0.000126031 -0.000033115 -0.000079629 4 6 0.000064725 -0.000033100 0.000018932 5 6 0.000146161 -0.000111368 -0.000015742 6 6 -0.000155629 -0.000264940 0.000066241 7 1 -0.000003993 -0.000006377 -0.000008172 8 1 0.000008575 -0.000002327 0.000002750 9 1 0.000006179 0.000007981 0.000006974 10 1 0.000006625 -0.000000269 -0.000007533 11 1 0.000004983 -0.000013811 -0.000003305 12 1 0.000051249 0.000031160 -0.000047475 13 6 0.000916217 0.000662289 0.000235367 14 1 0.000087398 0.000097402 0.000068207 15 1 0.000084949 -0.000015784 -0.000023565 16 1 -0.000026395 -0.000013869 0.000061793 17 6 -0.000188200 0.000258715 0.000271550 18 1 0.000061743 -0.000589962 -0.000112296 19 1 0.000555426 0.000182548 -0.000012117 20 1 -0.000032494 0.000091599 -0.000023450 21 6 -0.000188509 0.000101359 -0.000082091 22 1 -0.000025570 0.000041736 -0.000011319 23 1 -0.000034898 -0.000018765 -0.000013212 24 1 0.000022474 -0.000002969 -0.000003714 25 6 -0.000220034 -0.000058517 -0.000180519 26 1 -0.000009721 -0.000002398 -0.000017786 27 1 -0.000020740 -0.000003077 -0.000012069 28 6 -0.000131042 -0.000089713 -0.000098688 29 1 -0.000004390 -0.000005469 -0.000005998 30 1 -0.000009300 -0.000006165 -0.000006898 31 6 -0.000108245 -0.000090184 0.000019038 32 1 -0.000004405 -0.000006768 0.000000558 33 6 -0.000151559 -0.000094269 -0.000017335 34 6 -0.000200381 -0.000041552 -0.000014320 35 1 -0.000019512 0.000011002 -0.000004191 36 1 -0.000020080 -0.000011800 0.000004643 37 1 -0.000001064 -0.000003869 -0.000007620 38 6 -0.000099517 -0.000043616 0.000059126 39 1 -0.000009394 -0.000004318 0.000004895 40 7 -0.000541203 -0.000433598 -0.000092883 41 1 -0.000038892 -0.000011914 -0.000001608 42 1 -0.000033925 -0.000031939 -0.000012319 43 1 -0.000035674 -0.000021775 -0.000003834 44 1 0.000228394 0.000226403 0.000033242 45 1 -0.000006626 0.000000415 0.000006658 46 6 -0.000033532 -0.000028733 0.000004690 47 1 -0.000001304 -0.000005205 -0.000001669 48 1 -0.000000760 -0.000000423 -0.000000523 49 6 -0.000018283 0.000010298 0.000005252 50 6 -0.000029662 0.000042027 0.000009925 51 1 -0.000005226 0.000003074 -0.000000105 52 1 -0.000000728 0.000005582 0.000001825 53 1 -0.000000839 0.000000481 0.000000428 54 6 -0.000004462 0.000003713 -0.000005041 55 1 -0.000000135 -0.000001468 -0.000000731 56 6 0.000001802 0.000011401 -0.000011831 57 1 0.000000514 0.000001333 -0.000001029 58 1 -0.000000534 0.000000487 -0.000001422 59 17 -0.000011374 0.000036830 0.000002551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916217 RMS 0.000147161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15032 NET REACTION COORDINATE UP TO THIS POINT = 2.22343 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.790095 -0.345406 -0.308673 2 6 0 -2.098689 1.075062 -0.058052 3 6 0 -1.945336 0.013230 0.765194 4 6 0 -1.768791 -1.363588 0.190812 5 6 0 -3.074100 -2.187319 0.208354 6 6 0 -4.114828 -1.546664 -0.694286 7 1 0 -2.034272 0.876901 -1.129523 8 1 0 -1.403185 -1.304622 -0.838652 9 1 0 -1.015473 -1.913825 0.765443 10 1 0 -2.868240 -3.197255 -0.156194 11 1 0 -3.447685 -2.300623 1.230107 12 1 0 -3.788190 -1.506815 -1.737757 13 6 0 -5.351593 0.545877 -1.351281 14 1 0 -5.203902 0.166598 -2.362081 15 1 0 -6.414111 0.737282 -1.166631 16 1 0 -4.859952 1.524033 -1.273580 17 6 0 -5.239817 -0.094288 1.078736 18 1 0 -5.281649 0.975713 1.290447 19 1 0 -6.276347 -0.456503 1.147947 20 1 0 -4.650818 -0.602067 1.837626 21 6 0 -1.894827 0.101106 2.263995 22 1 0 -0.855036 0.024296 2.601650 23 1 0 -2.303488 1.030280 2.660906 24 1 0 -2.426468 -0.732369 2.735060 25 6 0 -2.214717 2.522768 0.301394 26 1 0 -3.184955 2.911632 -0.043202 27 1 0 -2.195945 2.668683 1.383693 28 6 0 -1.118180 3.382321 -0.370334 29 1 0 -1.208423 3.281659 -1.457285 30 1 0 -1.333641 4.432083 -0.135033 31 6 0 1.150003 2.523388 -0.839798 32 1 0 0.770503 2.352127 -1.848574 33 6 0 0.294277 3.049404 0.050664 34 6 0 0.640486 3.385601 1.474181 35 1 0 -0.001617 2.849921 2.182339 36 1 0 1.673086 3.148265 1.727560 37 1 0 0.488563 4.454491 1.662719 38 6 0 2.578054 2.115725 -0.642224 39 1 0 2.947213 2.396746 0.347199 40 7 0 -6.162913 -3.697084 -0.828153 41 1 0 -5.748005 -4.383449 -1.450780 42 1 0 -6.309397 -4.158494 0.064151 43 1 0 -7.079683 -3.475625 -1.203814 44 1 0 -5.029292 -2.275583 -0.721836 45 1 0 3.199647 2.650495 -1.370449 46 6 0 2.761516 0.597811 -0.835184 47 1 0 2.116356 0.074225 -0.122334 48 1 0 2.406246 0.329284 -1.840117 49 6 0 4.181930 0.115455 -0.677803 50 6 0 5.160208 0.613737 -1.703354 51 1 0 5.389994 1.673911 -1.551490 52 1 0 6.103802 0.068503 -1.695339 53 1 0 4.734643 0.523586 -2.708208 54 6 0 4.488315 -0.714092 0.332722 55 1 0 3.690054 -1.023708 1.004559 56 6 0 5.820512 -1.290825 0.646526 57 1 0 6.082746 -1.145999 1.695191 58 1 0 6.622705 -0.895523 0.027655 59 17 0 5.825892 -3.090631 0.402351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2832019 0.0911434 0.0753874 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.8720581716 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000039 0.000041 0.000010 Rot= 1.000000 -0.000011 0.000004 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95065840 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97087693D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84060576D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710317 0.000224021 0.000165413 2 6 -0.000225962 -0.000063251 -0.000171657 3 6 -0.000140153 -0.000052598 -0.000063462 4 6 0.000084879 -0.000040167 0.000022529 5 6 0.000115818 -0.000107821 -0.000030323 6 6 0.000570270 0.000447865 -0.000007718 7 1 -0.000007682 -0.000005779 -0.000003857 8 1 0.000008804 -0.000003451 0.000004105 9 1 0.000003347 0.000010019 0.000007359 10 1 0.000017236 -0.000009524 -0.000006112 11 1 0.000011602 -0.000013123 -0.000002758 12 1 -0.000025781 -0.000033102 0.000072635 13 6 0.000898956 0.000688646 0.000262787 14 1 0.000095912 0.000109588 0.000078557 15 1 0.000096733 -0.000013241 -0.000041074 16 1 -0.000044630 -0.000026025 0.000064785 17 6 0.000743159 -0.000111952 0.000036228 18 1 -0.000047894 0.000471377 0.000132888 19 1 -0.000389240 -0.000189195 -0.000003380 20 1 0.000064956 -0.000078086 0.000041658 21 6 -0.000195217 0.000085667 -0.000091163 22 1 -0.000011741 0.000043972 -0.000009767 23 1 -0.000044486 -0.000005187 -0.000011261 24 1 0.000017398 -0.000005705 -0.000006618 25 6 -0.000229590 -0.000073131 -0.000186837 26 1 -0.000009253 -0.000005007 -0.000020446 27 1 -0.000022576 -0.000003768 -0.000013809 28 6 -0.000140231 -0.000100402 -0.000106563 29 1 -0.000004590 -0.000005878 -0.000006722 30 1 -0.000010214 -0.000006553 -0.000007622 31 6 -0.000114435 -0.000095438 0.000018630 32 1 -0.000004622 -0.000007441 0.000000838 33 6 -0.000161125 -0.000100673 -0.000019563 34 6 -0.000212394 -0.000043868 -0.000017587 35 1 -0.000021566 0.000010883 -0.000003984 36 1 -0.000020301 -0.000012207 0.000004996 37 1 -0.000002230 -0.000003267 -0.000008191 38 6 -0.000105316 -0.000046365 0.000061346 39 1 -0.000010064 -0.000004496 0.000005636 40 7 -0.000598754 -0.000423828 -0.000070436 41 1 -0.000025674 -0.000029445 -0.000020521 42 1 -0.000035839 -0.000036537 -0.000008369 43 1 -0.000034135 -0.000026566 -0.000004340 44 1 -0.000422794 -0.000393647 -0.000048306 45 1 -0.000007060 0.000000685 0.000007390 46 6 -0.000036506 -0.000030798 0.000005651 47 1 -0.000001121 -0.000005360 -0.000001815 48 1 -0.000000535 -0.000000187 -0.000000430 49 6 -0.000020945 0.000010474 0.000005664 50 6 -0.000032631 0.000043785 0.000010784 51 1 -0.000005324 0.000003760 0.000000040 52 1 -0.000000426 0.000006207 0.000002015 53 1 -0.000000804 0.000000947 0.000000682 54 6 -0.000006039 0.000002663 -0.000005188 55 1 0.000000183 -0.000001382 -0.000000866 56 6 0.000000414 0.000012599 -0.000011979 57 1 0.000000837 0.000001553 -0.000001002 58 1 -0.000000216 0.000000789 -0.000001465 59 17 -0.000010726 0.000038951 0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898956 RMS 0.000166039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15018 NET REACTION COORDINATE UP TO THIS POINT = 2.37361 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.782870 -0.342313 -0.306630 2 6 0 -2.101277 1.074079 -0.059902 3 6 0 -1.946924 0.012754 0.764247 4 6 0 -1.767976 -1.364119 0.191082 5 6 0 -3.072729 -2.188872 0.208044 6 6 0 -4.113334 -1.546836 -0.693841 7 1 0 -2.035776 0.875430 -1.131174 8 1 0 -1.401551 -1.305490 -0.838093 9 1 0 -1.014571 -1.912864 0.767006 10 1 0 -2.866230 -3.198333 -0.157466 11 1 0 -3.446131 -2.303293 1.229743 12 1 0 -3.786748 -1.507406 -1.737028 13 6 0 -5.340737 0.553235 -1.347829 14 1 0 -5.183285 0.181903 -2.360145 15 1 0 -6.406288 0.735147 -1.169830 16 1 0 -4.858117 1.534956 -1.259135 17 6 0 -5.235467 -0.093705 1.080597 18 1 0 -5.284339 0.976606 1.295089 19 1 0 -6.271020 -0.463476 1.146632 20 1 0 -4.645943 -0.601014 1.839720 21 6 0 -1.897181 0.102214 2.262909 22 1 0 -0.856704 0.032642 2.600546 23 1 0 -2.312020 1.029178 2.659020 24 1 0 -2.423297 -0.734596 2.734471 25 6 0 -2.217519 2.521827 0.299071 26 1 0 -3.187161 2.910931 -0.046981 27 1 0 -2.200128 2.667990 1.381348 28 6 0 -1.119944 3.381051 -0.371651 29 1 0 -1.209338 3.280431 -1.458670 30 1 0 -1.335552 4.430822 -0.136538 31 6 0 1.148563 2.522191 -0.839599 32 1 0 0.769550 2.350648 -1.848514 33 6 0 0.292270 3.048163 0.050369 34 6 0 0.637833 3.385051 1.473885 35 1 0 -0.006194 2.851595 2.181990 36 1 0 1.669668 3.145721 1.728519 37 1 0 0.488047 4.454480 1.661144 38 6 0 2.576724 2.115130 -0.641486 39 1 0 2.945267 2.395879 0.348245 40 7 0 -6.167825 -3.700126 -0.828876 41 1 0 -5.753317 -4.385847 -1.452577 42 1 0 -6.314603 -4.162956 0.062676 43 1 0 -7.084561 -3.477884 -1.204210 44 1 0 -5.030631 -2.277445 -0.721825 45 1 0 3.198360 2.650606 -1.369154 46 6 0 2.761035 0.597409 -0.835138 47 1 0 2.116013 0.073142 -0.122657 48 1 0 2.406070 0.329177 -1.840258 49 6 0 4.181635 0.115555 -0.677755 50 6 0 5.159772 0.614252 -1.703236 51 1 0 5.388905 1.674590 -1.551505 52 1 0 6.103701 0.069606 -1.694978 53 1 0 4.734421 0.523689 -2.708143 54 6 0 4.488210 -0.714071 0.332646 55 1 0 3.690007 -1.023991 1.004413 56 6 0 5.820489 -1.290672 0.646369 57 1 0 6.082846 -1.145718 1.694986 58 1 0 6.622592 -0.895407 0.027356 59 17 0 5.825828 -3.090485 0.402371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2832209 0.0911837 0.0754112 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.1304596609 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000019 0.000007 0.000014 Rot= 1.000000 -0.000010 0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95073457 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97386482D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84321152D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000528614 0.000385673 0.000175815 2 6 -0.000214971 -0.000090299 -0.000155837 3 6 -0.000120503 -0.000042596 -0.000089118 4 6 0.000067861 -0.000044664 0.000025565 5 6 0.000161940 -0.000130921 -0.000010989 6 6 -0.000698127 -0.000763005 0.000052082 7 1 -0.000003064 -0.000007794 -0.000009623 8 1 0.000006929 -0.000004921 0.000004088 9 1 0.000000763 0.000002055 0.000005068 10 1 -0.000004032 0.000005553 -0.000007782 11 1 0.000001325 -0.000012947 -0.000005781 12 1 0.000058971 0.000044093 -0.000087248 13 6 0.000963918 0.000722649 0.000240133 14 1 0.000075264 0.000123035 0.000141127 15 1 0.000123649 -0.000043486 -0.000057333 16 1 -0.000093661 -0.000116070 0.000061572 17 6 -0.000004258 0.000116054 0.000227100 18 1 0.000050687 -0.000362876 -0.000080466 19 1 0.000361601 0.000134046 0.000000165 20 1 -0.000006284 0.000051871 -0.000010369 21 6 -0.000183881 0.000102072 -0.000012178 22 1 -0.000112733 0.000044962 -0.000029525 23 1 0.000000306 -0.000093922 -0.000032440 24 1 0.000062564 0.000061128 -0.000028292 25 6 -0.000238943 -0.000082548 -0.000200971 26 1 -0.000005979 -0.000005448 -0.000015207 27 1 -0.000017329 -0.000003788 -0.000011338 28 6 -0.000150277 -0.000109006 -0.000113740 29 1 -0.000004373 -0.000006486 -0.000005084 30 1 -0.000008757 -0.000006229 -0.000006821 31 6 -0.000121300 -0.000101569 0.000020200 32 1 -0.000003931 -0.000006370 0.000000204 33 6 -0.000171252 -0.000105694 -0.000023289 34 6 -0.000232154 -0.000044781 -0.000015361 35 1 -0.000014982 0.000014254 -0.000008843 36 1 -0.000023615 -0.000010336 0.000004367 37 1 0.000000878 -0.000007759 -0.000007671 38 6 -0.000112297 -0.000049563 0.000069975 39 1 -0.000009044 -0.000004418 0.000004369 40 7 -0.000498610 -0.000351047 -0.000091487 41 1 -0.000028569 0.000017850 0.000010927 42 1 -0.000010742 0.000002392 -0.000017425 43 1 -0.000006121 0.000007197 0.000003849 44 1 0.000762372 0.000684577 0.000075579 45 1 -0.000005552 0.000000296 0.000006662 46 6 -0.000039026 -0.000032369 0.000004726 47 1 -0.000001708 -0.000004634 -0.000001900 48 1 -0.000000907 -0.000000178 -0.000000739 49 6 -0.000022111 0.000010794 0.000006355 50 6 -0.000034670 0.000049732 0.000013447 51 1 -0.000005704 0.000002502 -0.000000043 52 1 -0.000001015 0.000005613 0.000001985 53 1 -0.000000786 0.000000175 0.000000394 54 6 -0.000007099 0.000002838 -0.000005971 55 1 -0.000000602 -0.000001524 -0.000000629 56 6 0.000000752 0.000012819 -0.000013173 57 1 0.000000061 0.000001244 -0.000000935 58 1 -0.000000993 0.000000488 -0.000001243 59 17 -0.000008491 0.000041283 0.000003097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963918 RMS 0.000175865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14957 NET REACTION COORDINATE UP TO THIS POINT = 2.52317 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.775851 -0.337878 -0.304350 2 6 0 -2.103789 1.073124 -0.061762 3 6 0 -1.948422 0.012180 0.763362 4 6 0 -1.767060 -1.364627 0.191356 5 6 0 -3.071048 -2.190057 0.207793 6 6 0 -4.112109 -1.547443 -0.693718 7 1 0 -2.036619 0.873999 -1.132825 8 1 0 -1.399789 -1.306346 -0.837514 9 1 0 -1.013622 -1.911958 0.768558 10 1 0 -2.864791 -3.199061 -0.158897 11 1 0 -3.444797 -2.305786 1.229220 12 1 0 -3.782598 -1.504731 -1.736184 13 6 0 -5.330682 0.560083 -1.344548 14 1 0 -5.162702 0.196094 -2.357701 15 1 0 -6.399509 0.730840 -1.173616 16 1 0 -4.858970 1.545956 -1.245424 17 6 0 -5.231807 -0.093386 1.082278 18 1 0 -5.282399 0.975538 1.299073 19 1 0 -6.266073 -0.464836 1.145223 20 1 0 -4.643383 -0.601720 1.841431 21 6 0 -1.899390 0.103205 2.261868 22 1 0 -0.858723 0.039224 2.599321 23 1 0 -2.318696 1.028205 2.657311 24 1 0 -2.420907 -0.735886 2.733967 25 6 0 -2.220108 2.520869 0.296876 26 1 0 -3.189207 2.910274 -0.050429 27 1 0 -2.203892 2.667161 1.379136 28 6 0 -1.121567 3.379816 -0.372937 29 1 0 -1.210175 3.279223 -1.460011 30 1 0 -1.337416 4.429557 -0.137970 31 6 0 1.147273 2.521075 -0.839390 32 1 0 0.768765 2.349308 -1.848464 33 6 0 0.290417 3.046987 0.050104 34 6 0 0.635341 3.384581 1.473612 35 1 0 -0.010484 2.853289 2.181694 36 1 0 1.666422 3.143343 1.729445 37 1 0 0.487640 4.454511 1.659634 38 6 0 2.575530 2.114590 -0.640736 39 1 0 2.943479 2.395063 0.349289 40 7 0 -6.173659 -3.704372 -0.829546 41 1 0 -5.759276 -4.389136 -1.454157 42 1 0 -6.320815 -4.168850 0.060971 43 1 0 -7.090355 -3.481980 -1.204634 44 1 0 -5.023017 -2.269536 -0.721119 45 1 0 3.197207 2.650740 -1.367867 46 6 0 2.760636 0.597054 -0.835088 47 1 0 2.115740 0.072120 -0.122968 48 1 0 2.405965 0.329122 -1.840393 49 6 0 4.181418 0.115681 -0.677686 50 6 0 5.159410 0.614786 -1.703099 51 1 0 5.387901 1.675283 -1.551522 52 1 0 6.103657 0.070708 -1.694592 53 1 0 4.734274 0.523780 -2.708061 54 6 0 4.488155 -0.714047 0.332577 55 1 0 3.689993 -1.024291 1.004249 56 6 0 5.820515 -1.290538 0.646225 57 1 0 6.082961 -1.145447 1.694802 58 1 0 6.622525 -0.895278 0.027091 59 17 0 5.825822 -3.090326 0.402379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2832234 0.0912182 0.0754299 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.4054542952 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000033 0.000046 0.000011 Rot= 1.000000 -0.000012 0.000005 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95080992 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98010754D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83742097D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000790985 0.000216946 0.000241627 2 6 -0.000265978 -0.000081569 -0.000201059 3 6 -0.000156246 -0.000075972 -0.000060712 4 6 0.000101787 -0.000069540 0.000032955 5 6 0.000115271 -0.000109867 -0.000054327 6 6 0.001367451 0.001122809 0.000007123 7 1 -0.000003881 -0.000003534 -0.000000627 8 1 0.000009082 -0.000000752 0.000002878 9 1 0.000007748 0.000011423 0.000009047 10 1 0.000023057 -0.000013559 -0.000005233 11 1 0.000010740 -0.000009129 -0.000001233 12 1 -0.000033872 -0.000040377 0.000116561 13 6 0.000962858 0.000847965 0.000249203 14 1 0.000077861 0.000128959 0.000111550 15 1 0.000162749 -0.000050617 -0.000063953 16 1 -0.000114305 -0.000077293 0.000047201 17 6 0.000527838 0.000054104 0.000119489 18 1 -0.000020018 0.000157636 0.000075001 19 1 -0.000131814 -0.000094789 -0.000017502 20 1 0.000024091 -0.000035010 0.000022619 21 6 -0.000228825 0.000080275 -0.000136536 22 1 0.000034242 0.000039512 -0.000000572 23 1 -0.000055533 0.000030286 0.000001603 24 1 0.000002318 -0.000036108 0.000006270 25 6 -0.000261264 -0.000096099 -0.000211758 26 1 -0.000007624 -0.000003983 -0.000016021 27 1 -0.000017861 -0.000003551 -0.000010304 28 6 -0.000161223 -0.000127292 -0.000123755 29 1 -0.000003233 -0.000004591 -0.000005826 30 1 -0.000008331 -0.000005315 -0.000006088 31 6 -0.000128647 -0.000109963 0.000019792 32 1 -0.000002882 -0.000005548 0.000001170 33 6 -0.000183865 -0.000115713 -0.000025119 34 6 -0.000247145 -0.000046486 -0.000022695 35 1 -0.000017686 0.000012207 -0.000003444 36 1 -0.000018102 -0.000010801 0.000004941 37 1 0.000000866 -0.000003217 -0.000007267 38 6 -0.000120226 -0.000054073 0.000073417 39 1 -0.000007561 -0.000003520 0.000005248 40 7 -0.000609455 -0.000354377 -0.000047282 41 1 -0.000022233 -0.000052093 -0.000032472 42 1 -0.000048893 -0.000059671 0.000000799 43 1 -0.000058142 -0.000043149 -0.000010221 44 1 -0.001150210 -0.000999065 -0.000097624 45 1 -0.000005194 0.000001051 0.000006573 46 6 -0.000042355 -0.000035640 0.000004663 47 1 -0.000000263 -0.000004227 -0.000001628 48 1 0.000000348 0.000000428 -0.000000233 49 6 -0.000025703 0.000011104 0.000006445 50 6 -0.000039355 0.000051802 0.000013498 51 1 -0.000004175 0.000003575 -0.000000219 52 1 0.000000380 0.000005827 0.000002170 53 1 0.000000129 0.000000553 0.000001001 54 6 -0.000009138 0.000000784 -0.000006350 55 1 0.000000573 -0.000001278 -0.000001011 56 6 -0.000001717 0.000014331 -0.000013367 57 1 0.000000986 0.000001118 -0.000000653 58 1 0.000000371 0.000000720 -0.000001010 59 17 -0.000008774 0.000044354 0.000003260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367451 RMS 0.000231876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14812 NET REACTION COORDINATE UP TO THIS POINT = 2.67130 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.769525 -0.335859 -0.302534 2 6 0 -2.106149 1.072032 -0.063479 3 6 0 -1.949815 0.011677 0.762514 4 6 0 -1.766156 -1.365266 0.191793 5 6 0 -3.069826 -2.191573 0.207454 6 6 0 -4.109877 -1.546647 -0.693252 7 1 0 -2.038104 0.872423 -1.134362 8 1 0 -1.397862 -1.307391 -0.836729 9 1 0 -1.012735 -1.911121 0.770426 10 1 0 -2.862769 -3.200039 -0.160393 11 1 0 -3.443334 -2.308460 1.228826 12 1 0 -3.780727 -1.504988 -1.735431 13 6 0 -5.320583 0.567002 -1.341274 14 1 0 -5.138153 0.214178 -2.356143 15 1 0 -6.393423 0.723546 -1.180136 16 1 0 -4.862411 1.557999 -1.227293 17 6 0 -5.227936 -0.093094 1.084045 18 1 0 -5.280338 0.975239 1.303483 19 1 0 -6.261560 -0.467262 1.144511 20 1 0 -4.640434 -0.602525 1.843378 21 6 0 -1.901611 0.104232 2.260883 22 1 0 -0.860245 0.048153 2.598362 23 1 0 -2.327662 1.026845 2.655426 24 1 0 -2.417283 -0.738370 2.733492 25 6 0 -2.222810 2.519843 0.294610 26 1 0 -3.191309 2.909363 -0.054328 27 1 0 -2.208157 2.666442 1.376832 28 6 0 -1.123299 3.378481 -0.374253 29 1 0 -1.211112 3.277776 -1.461388 30 1 0 -1.339389 4.428242 -0.139628 31 6 0 1.145881 2.519896 -0.839245 32 1 0 0.767817 2.347737 -1.848421 33 6 0 0.288477 3.045788 0.049753 34 6 0 0.632710 3.384103 1.473256 35 1 0 -0.015602 2.855589 2.181195 36 1 0 1.662796 3.140280 1.730659 37 1 0 0.487680 4.454691 1.657744 38 6 0 2.574227 2.113982 -0.640013 39 1 0 2.941447 2.394103 0.350389 40 7 0 -6.177711 -3.706182 -0.830080 41 1 0 -5.764137 -4.390588 -1.455939 42 1 0 -6.325377 -4.172692 0.059501 43 1 0 -7.094793 -3.483696 -1.204675 44 1 0 -5.028675 -2.274656 -0.721595 45 1 0 3.196006 2.650889 -1.366484 46 6 0 2.760151 0.596640 -0.835096 47 1 0 2.115360 0.071003 -0.123393 48 1 0 2.405814 0.329046 -1.840608 49 6 0 4.181101 0.115742 -0.677671 50 6 0 5.158954 0.615275 -1.703003 51 1 0 5.386608 1.675992 -1.551647 52 1 0 6.103629 0.071953 -1.694140 53 1 0 4.734098 0.523717 -2.708031 54 6 0 4.488020 -0.714057 0.332479 55 1 0 3.689912 -1.024615 1.004068 56 6 0 5.820463 -1.290390 0.646061 57 1 0 6.083045 -1.145159 1.694585 58 1 0 6.622381 -0.895175 0.026773 59 17 0 5.825756 -3.090201 0.402413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2832671 0.0912575 0.0754550 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.6649217152 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000037 0.000000 0.000015 Rot= 1.000000 -0.000011 0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95088067 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97876039D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84428236D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603470 0.000502281 0.000125279 2 6 -0.000217778 -0.000128487 -0.000162931 3 6 -0.000118845 -0.000042756 -0.000110051 4 6 0.000099163 -0.000042520 0.000050664 5 6 0.000198070 -0.000168643 -0.000010272 6 6 -0.001560275 -0.001538555 -0.000004632 7 1 -0.000004362 -0.000002381 -0.000001699 8 1 -0.000000435 -0.000005901 0.000005762 9 1 -0.000012111 -0.000008925 -0.000002409 10 1 -0.000018454 0.000017153 -0.000002075 11 1 -0.000006102 -0.000003227 -0.000005783 12 1 0.000019337 0.000022167 -0.000115694 13 6 0.001103622 0.000946300 0.000247049 14 1 -0.000010392 0.000168809 0.000316604 15 1 0.000219605 -0.000084628 -0.000139891 16 1 -0.000242141 -0.000392126 0.000024138 17 6 0.000404397 -0.000132864 0.000178713 18 1 0.000003355 0.000064561 -0.000008121 19 1 -0.000039602 0.000007426 0.000025908 20 1 0.000001796 -0.000000313 -0.000022452 21 6 -0.000206735 0.000134732 0.000000204 22 1 -0.000122008 0.000035466 -0.000022510 23 1 0.000020821 -0.000115016 -0.000030214 24 1 0.000069506 0.000064560 -0.000028106 25 6 -0.000282421 -0.000106873 -0.000247087 26 1 0.000009276 -0.000007075 -0.000001580 27 1 -0.000001358 0.000001711 -0.000001124 28 6 -0.000178234 -0.000135951 -0.000136105 29 1 -0.000000545 -0.000003285 0.000002433 30 1 0.000000628 0.000000305 -0.000001580 31 6 -0.000140926 -0.000120130 0.000025424 32 1 -0.000000886 -0.000001258 -0.000000027 33 6 -0.000200440 -0.000121334 -0.000029999 34 6 -0.000288055 -0.000044427 -0.000011616 35 1 0.000004215 0.000020147 -0.000017772 36 1 -0.000020139 -0.000005291 0.000003790 37 1 0.000012790 -0.000014330 -0.000004444 38 6 -0.000132826 -0.000060392 0.000095205 39 1 -0.000002406 -0.000002085 0.000000018 40 7 -0.000575250 -0.000367445 -0.000101188 41 1 0.000011466 0.000081128 0.000032388 42 1 0.000058266 0.000083890 -0.000033334 43 1 0.000077875 0.000071264 0.000019780 44 1 0.001597044 0.001332754 0.000093886 45 1 0.000001328 0.000000264 0.000002426 46 6 -0.000044146 -0.000037753 0.000000676 47 1 -0.000001527 0.000000136 -0.000001893 48 1 -0.000000453 0.000000735 -0.000001085 49 6 -0.000025175 0.000011700 0.000006672 50 6 -0.000039939 0.000065562 0.000019105 51 1 -0.000004433 -0.000001041 -0.000000898 52 1 -0.000000533 0.000002829 0.000001570 53 1 0.000000490 -0.000002073 -0.000000151 54 6 -0.000009003 0.000001013 -0.000008783 55 1 -0.000001420 -0.000000286 0.000000121 56 6 0.000000816 0.000014698 -0.000016285 57 1 -0.000000947 -0.000000053 -0.000000163 58 1 -0.000001610 -0.000000355 -0.000000188 59 17 -0.000005426 0.000046189 0.000004327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597044 RMS 0.000279708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14613 NET REACTION COORDINATE UP TO THIS POINT = 2.81742 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.762820 -0.331309 -0.300501 2 6 0 -2.108436 1.071101 -0.065182 3 6 0 -1.951124 0.011065 0.761762 4 6 0 -1.765429 -1.365753 0.192064 5 6 0 -3.068412 -2.192699 0.207137 6 6 0 -4.110005 -1.548313 -0.693256 7 1 0 -2.039026 0.871009 -1.135853 8 1 0 -1.396184 -1.308310 -0.836101 9 1 0 -1.012272 -1.910536 0.772025 10 1 0 -2.861450 -3.200776 -0.161576 11 1 0 -3.442180 -2.310835 1.228287 12 1 0 -3.778498 -1.503966 -1.734871 13 6 0 -5.311500 0.573194 -1.338191 14 1 0 -5.114563 0.230399 -2.353506 15 1 0 -6.388476 0.713753 -1.187517 16 1 0 -4.869270 1.569452 -1.210868 17 6 0 -5.224556 -0.092873 1.085559 18 1 0 -5.281053 0.975003 1.308196 19 1 0 -6.257419 -0.471082 1.142571 20 1 0 -4.637734 -0.603439 1.844590 21 6 0 -1.903588 0.105218 2.260011 22 1 0 -0.861712 0.057530 2.597294 23 1 0 -2.336635 1.024837 2.653938 24 1 0 -2.412484 -0.741244 2.733084 25 6 0 -2.225113 2.518908 0.292583 26 1 0 -3.193083 2.908601 -0.057609 27 1 0 -2.211569 2.665676 1.374783 28 6 0 -1.124743 3.377308 -0.375484 29 1 0 -1.211846 3.276541 -1.462653 30 1 0 -1.341093 4.427046 -0.141055 31 6 0 1.144751 2.518855 -0.839051 32 1 0 0.767151 2.346435 -1.848366 33 6 0 0.286818 3.044712 0.049485 34 6 0 0.630417 3.383755 1.472967 35 1 0 -0.020338 2.858162 2.180811 36 1 0 1.659460 3.137166 1.731871 37 1 0 0.488393 4.455009 1.655940 38 6 0 2.573171 2.113471 -0.639269 39 1 0 2.939782 2.393272 0.351437 40 7 0 -6.182358 -3.709290 -0.830605 41 1 0 -5.769254 -4.392552 -1.457604 42 1 0 -6.329708 -4.176506 0.058320 43 1 0 -7.098952 -3.484852 -1.204496 44 1 0 -5.018457 -2.265992 -0.720689 45 1 0 3.195034 2.651044 -1.365173 46 6 0 2.759822 0.596314 -0.835096 47 1 0 2.115094 0.070024 -0.123802 48 1 0 2.405791 0.329069 -1.840813 49 6 0 4.180934 0.115848 -0.677621 50 6 0 5.158649 0.615771 -1.702881 51 1 0 5.385460 1.676706 -1.551838 52 1 0 6.103723 0.073167 -1.693619 53 1 0 4.734088 0.523529 -2.707979 54 6 0 4.487984 -0.714057 0.332397 55 1 0 3.689892 -1.024918 1.003877 56 6 0 5.820499 -1.290291 0.645923 57 1 0 6.083147 -1.144921 1.694411 58 1 0 6.622321 -0.895077 0.026519 59 17 0 5.825781 -3.090074 0.402422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2832814 0.0912885 0.0754727 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.9178817705 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000026 0.000052 0.000017 Rot= 1.000000 -0.000012 0.000005 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95096042 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98810416D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83665584D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842827 0.000194633 0.000311661 2 6 -0.000337639 -0.000090948 -0.000249432 3 6 -0.000192283 -0.000112808 -0.000057940 4 6 0.000074036 -0.000113671 0.000030571 5 6 0.000129179 -0.000122473 -0.000078506 6 6 0.001880040 0.001513249 0.000067262 7 1 0.000011522 0.000001366 -0.000001831 8 1 0.000001258 0.000006897 -0.000003925 9 1 0.000008454 0.000011526 0.000003671 10 1 0.000013146 -0.000014266 -0.000004081 11 1 0.000001739 -0.000002242 -0.000000464 12 1 0.000020147 0.000009928 0.000074989 13 6 0.001121193 0.001131129 0.000231115 14 1 0.000005233 0.000136690 0.000214390 15 1 0.000311535 -0.000112362 -0.000090113 16 1 -0.000255205 -0.000233118 -0.000015238 17 6 0.000198239 0.000200791 0.000200318 18 1 0.000017428 -0.000240155 -0.000036436 19 1 0.000192988 0.000052800 -0.000030771 20 1 0.000015704 0.000000900 0.000027047 21 6 -0.000258492 0.000092972 -0.000024358 22 1 -0.000126288 0.000034506 -0.000044865 23 1 0.000025837 -0.000104254 -0.000027502 24 1 0.000085898 0.000098895 -0.000044312 25 6 -0.000308989 -0.000122001 -0.000248108 26 1 -0.000000604 0.000000715 -0.000001041 27 1 -0.000001160 -0.000003831 0.000000046 28 6 -0.000185882 -0.000159284 -0.000148510 29 1 0.000001259 0.000001476 -0.000001490 30 1 -0.000002614 -0.000001714 0.000000775 31 6 -0.000148033 -0.000132751 0.000023503 32 1 0.000002385 0.000001216 0.000001786 33 6 -0.000212810 -0.000135315 -0.000029719 34 6 -0.000295747 -0.000041084 -0.000021005 35 1 0.000002661 0.000018960 -0.000006259 36 1 -0.000017197 -0.000004176 0.000003121 37 1 0.000012152 -0.000013218 -0.000002936 38 6 -0.000141521 -0.000066110 0.000095019 39 1 0.000000834 0.000000361 0.000003256 40 7 -0.000581060 -0.000269061 -0.000075119 41 1 -0.000028764 -0.000075647 -0.000034557 42 1 -0.000070888 -0.000100522 0.000037564 43 1 -0.000095798 -0.000067058 -0.000015235 44 1 -0.001578138 -0.001276346 -0.000039349 45 1 -0.000000405 0.000001602 0.000003227 46 6 -0.000048663 -0.000042086 -0.000001551 47 1 0.000002297 -0.000000534 -0.000000090 48 1 0.000002532 0.000001969 0.000000713 49 6 -0.000029624 0.000012007 0.000006638 50 6 -0.000048258 0.000063142 0.000014913 51 1 0.000000111 0.000002416 -0.000000945 52 1 0.000001846 0.000003883 0.000002346 53 1 0.000002881 -0.000000688 0.000001999 54 6 -0.000013036 -0.000001459 -0.000009010 55 1 0.000001643 -0.000000597 -0.000000772 56 6 -0.000003912 0.000014880 -0.000016028 57 1 0.000001200 0.000000060 0.000000463 58 1 0.000001887 0.000000750 0.000000580 59 17 -0.000007084 0.000050060 0.000004526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880040 RMS 0.000293898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14400 NET REACTION COORDINATE UP TO THIS POINT = 2.96142 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756238 -0.329017 -0.298526 2 6 0 -2.111063 1.069919 -0.067011 3 6 0 -1.952715 0.010461 0.760867 4 6 0 -1.764497 -1.366508 0.192485 5 6 0 -3.067060 -2.194118 0.206845 6 6 0 -4.106591 -1.546546 -0.692904 7 1 0 -2.040272 0.869463 -1.137508 8 1 0 -1.394468 -1.309295 -0.835413 9 1 0 -1.011171 -1.909721 0.773689 10 1 0 -2.859901 -3.201741 -0.163053 11 1 0 -3.441030 -2.313127 1.227798 12 1 0 -3.774629 -1.502165 -1.734138 13 6 0 -5.301737 0.579749 -1.335010 14 1 0 -5.090871 0.247238 -2.350780 15 1 0 -6.382381 0.703471 -1.194718 16 1 0 -4.876249 1.581273 -1.194784 17 6 0 -5.221172 -0.092960 1.087246 18 1 0 -5.278207 0.973715 1.311833 19 1 0 -6.253076 -0.472232 1.141654 20 1 0 -4.635432 -0.604467 1.846683 21 6 0 -1.905815 0.106139 2.258966 22 1 0 -0.863934 0.064775 2.595900 23 1 0 -2.343711 1.023382 2.652252 24 1 0 -2.409530 -0.742512 2.732737 25 6 0 -2.227807 2.517776 0.290419 26 1 0 -3.195265 2.907890 -0.060650 27 1 0 -2.215039 2.664572 1.372613 28 6 0 -1.126544 3.375883 -0.376803 29 1 0 -1.212833 3.275233 -1.464045 30 1 0 -1.343031 4.425621 -0.142484 31 6 0 1.143337 2.517625 -0.838866 32 1 0 0.766307 2.344987 -1.848353 33 6 0 0.284797 3.043408 0.049151 34 6 0 0.627846 3.383311 1.472580 35 1 0 -0.025217 2.860773 2.180535 36 1 0 1.655876 3.134020 1.732893 37 1 0 0.488906 4.455250 1.653937 38 6 0 2.571865 2.112848 -0.638525 39 1 0 2.937916 2.392362 0.352479 40 7 0 -6.186497 -3.710857 -0.830917 41 1 0 -5.774014 -4.393591 -1.459259 42 1 0 -6.334422 -4.180787 0.056830 43 1 0 -7.103792 -3.487201 -1.204247 44 1 0 -5.023552 -2.268762 -0.720528 45 1 0 3.193789 2.651132 -1.363855 46 6 0 2.759331 0.595890 -0.835104 47 1 0 2.114734 0.068911 -0.124203 48 1 0 2.405642 0.329015 -1.841033 49 6 0 4.180610 0.115908 -0.677613 50 6 0 5.158209 0.616246 -1.702779 51 1 0 5.384215 1.677401 -1.552030 52 1 0 6.103712 0.074393 -1.693071 53 1 0 4.734013 0.523352 -2.707966 54 6 0 4.487834 -0.714084 0.332281 55 1 0 3.689798 -1.025260 1.003676 56 6 0 5.820428 -1.290161 0.645773 57 1 0 6.083162 -1.144679 1.694227 58 1 0 6.622203 -0.894978 0.026280 59 17 0 5.825708 -3.089956 0.402451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2833445 0.0913277 0.0754988 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.2173188108 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000040 -0.000003 0.000010 Rot= 1.000000 -0.000010 0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95104671 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98118584D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84381437D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000823173 0.000580298 0.000199269 2 6 -0.000261659 -0.000147841 -0.000188235 3 6 -0.000143149 -0.000063139 -0.000119501 4 6 0.000154873 -0.000036423 0.000072080 5 6 0.000208372 -0.000159462 -0.000022865 6 6 -0.001271990 -0.001178003 -0.000049975 7 1 -0.000015048 -0.000000978 0.000010472 8 1 0.000003785 -0.000008701 0.000006143 9 1 -0.000004920 -0.000001451 0.000000376 10 1 -0.000004812 0.000012546 -0.000004042 11 1 -0.000002342 -0.000000357 -0.000000285 12 1 -0.000030684 -0.000031813 -0.000025298 13 6 0.000961611 0.000897252 0.000379137 14 1 0.000029165 0.000141274 0.000141467 15 1 0.000269814 -0.000087242 -0.000152910 16 1 -0.000177938 -0.000305169 0.000053684 17 6 0.000593120 -0.000165898 0.000171175 18 1 -0.000011011 0.000198465 0.000039330 19 1 -0.000162309 -0.000053233 0.000029184 20 1 -0.000034450 -0.000011255 -0.000033666 21 6 -0.000253511 0.000115207 -0.000193693 22 1 0.000105007 0.000018598 0.000030610 23 1 -0.000066895 0.000080679 0.000022200 24 1 -0.000035226 -0.000094890 0.000034179 25 6 -0.000299436 -0.000116531 -0.000254213 26 1 0.000004142 -0.000007813 -0.000002676 27 1 -0.000005340 0.000001234 0.000005078 28 6 -0.000194946 -0.000157403 -0.000139158 29 1 -0.000003365 -0.000005397 0.000003256 30 1 -0.000002087 -0.000000897 -0.000002352 31 6 -0.000152039 -0.000132552 0.000029330 32 1 -0.000003987 -0.000004012 0.000000395 33 6 -0.000218199 -0.000137273 -0.000031218 34 6 -0.000298441 -0.000040087 -0.000025970 35 1 -0.000004124 0.000012019 -0.000011752 36 1 -0.000010454 -0.000006652 0.000004174 37 1 0.000006031 -0.000011104 -0.000006915 38 6 -0.000141963 -0.000064908 0.000101456 39 1 -0.000005504 -0.000002840 0.000000415 40 7 -0.000651855 -0.000363689 -0.000053225 41 1 0.000020600 0.000081716 0.000026665 42 1 0.000067798 0.000097500 -0.000059369 43 1 0.000086698 0.000058721 0.000018586 44 1 0.001274961 0.000994462 -0.000009695 45 1 -0.000000941 0.000000168 0.000002037 46 6 -0.000045117 -0.000039705 0.000001285 47 1 -0.000002377 -0.000000638 -0.000001834 48 1 -0.000001975 -0.000000440 -0.000000860 49 6 -0.000025848 0.000013212 0.000006487 50 6 -0.000038473 0.000068253 0.000021626 51 1 -0.000005430 -0.000001037 -0.000000078 52 1 -0.000001252 0.000002489 0.000001286 53 1 -0.000000819 -0.000000891 -0.000000487 54 6 -0.000009183 0.000000416 -0.000010264 55 1 -0.000002140 -0.000000324 0.000000164 56 6 -0.000000201 0.000016087 -0.000014573 57 1 -0.000001542 0.000000211 -0.000000127 58 1 -0.000002287 -0.000000201 -0.000000219 59 17 -0.000003883 0.000049442 0.000003911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274961 RMS 0.000247241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14446 NET REACTION COORDINATE UP TO THIS POINT = 3.10588 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.748627 -0.324428 -0.296308 2 6 0 -2.113853 1.068840 -0.068860 3 6 0 -1.954203 0.009773 0.759982 4 6 0 -1.763604 -1.367050 0.192744 5 6 0 -3.065611 -2.195404 0.206440 6 6 0 -4.106679 -1.548103 -0.692774 7 1 0 -2.041879 0.867947 -1.139122 8 1 0 -1.392627 -1.310251 -0.834799 9 1 0 -1.010462 -1.908999 0.775342 10 1 0 -2.858285 -3.202656 -0.164193 11 1 0 -3.439639 -2.315444 1.227281 12 1 0 -3.773206 -1.502221 -1.733491 13 6 0 -5.292043 0.586180 -1.331771 14 1 0 -5.068320 0.263236 -2.347771 15 1 0 -6.375713 0.694655 -1.201666 16 1 0 -4.882099 1.591950 -1.179867 17 6 0 -5.217095 -0.092340 1.088928 18 1 0 -5.276997 0.973849 1.317286 19 1 0 -6.248827 -0.474363 1.139100 20 1 0 -4.633605 -0.606151 1.848320 21 6 0 -1.907907 0.107091 2.257929 22 1 0 -0.865347 0.072877 2.594630 23 1 0 -2.351768 1.022062 2.650561 24 1 0 -2.405923 -0.744896 2.732285 25 6 0 -2.230425 2.516695 0.288365 26 1 0 -3.197395 2.907204 -0.063511 27 1 0 -2.218332 2.663506 1.370572 28 6 0 -1.128270 3.374478 -0.378084 29 1 0 -1.213835 3.273851 -1.465362 30 1 0 -1.344934 4.424204 -0.143893 31 6 0 1.141993 2.516404 -0.838630 32 1 0 0.765465 2.343464 -1.848262 33 6 0 0.282856 3.042128 0.048871 34 6 0 0.625352 3.382909 1.472232 35 1 0 -0.029402 2.862689 2.180256 36 1 0 1.652610 3.131728 1.733682 37 1 0 0.488629 4.455325 1.652220 38 6 0 2.570640 2.112281 -0.637737 39 1 0 2.936124 2.391535 0.353536 40 7 0 -6.191042 -3.713417 -0.831544 41 1 0 -5.778462 -4.395111 -1.460603 42 1 0 -6.338021 -4.183378 0.055952 43 1 0 -7.108050 -3.488656 -1.204247 44 1 0 -5.016563 -2.263322 -0.720576 45 1 0 3.192573 2.651241 -1.362566 46 6 0 2.758940 0.595525 -0.835056 47 1 0 2.114458 0.067871 -0.124534 48 1 0 2.405529 0.328968 -1.841170 49 6 0 4.180404 0.116037 -0.677547 50 6 0 5.157877 0.616794 -1.702619 51 1 0 5.383212 1.678105 -1.552041 52 1 0 6.103689 0.075501 -1.692634 53 1 0 4.733921 0.523421 -2.707869 54 6 0 4.487773 -0.714076 0.332197 55 1 0 3.689754 -1.025568 1.003478 56 6 0 5.820440 -1.290031 0.645656 57 1 0 6.083197 -1.144436 1.694089 58 1 0 6.622139 -0.894833 0.026084 59 17 0 5.825737 -3.089802 0.402460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2833807 0.0913634 0.0755209 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.5061359732 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000018 0.000037 0.000014 Rot= 1.000000 -0.000011 0.000005 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95113890 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98374054D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83956277D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842519 0.000177733 0.000282649 2 6 -0.000364489 -0.000096665 -0.000241953 3 6 -0.000196739 -0.000119891 -0.000064738 4 6 0.000063583 -0.000117725 0.000016078 5 6 0.000130131 -0.000137260 -0.000069037 6 6 0.001133835 0.000904919 0.000080464 7 1 0.000005010 -0.000004630 -0.000010485 8 1 0.000006168 0.000004010 -0.000000497 9 1 -0.000001625 0.000010975 0.000004131 10 1 0.000012481 -0.000011163 -0.000005225 11 1 0.000007375 -0.000013000 -0.000002537 12 1 0.000045890 0.000024605 -0.000001434 13 6 0.001121048 0.000939819 0.000264689 14 1 0.000070099 0.000119314 0.000136833 15 1 0.000187923 -0.000104975 -0.000071662 16 1 -0.000150944 -0.000074813 0.000044321 17 6 0.000252874 0.000163253 0.000166176 18 1 0.000025225 -0.000143082 -0.000022215 19 1 0.000127447 0.000046003 -0.000030412 20 1 0.000063999 -0.000032061 0.000051444 21 6 -0.000244638 0.000103630 -0.000061651 22 1 -0.000090195 0.000027363 -0.000033589 23 1 0.000009834 -0.000073886 -0.000025925 24 1 0.000054038 0.000060706 -0.000034061 25 6 -0.000313948 -0.000129289 -0.000223521 26 1 -0.000004544 -0.000003088 -0.000012784 27 1 -0.000013790 -0.000003716 -0.000006739 28 6 -0.000200284 -0.000170444 -0.000144575 29 1 -0.000001837 -0.000004800 -0.000004155 30 1 -0.000008108 -0.000005461 -0.000004981 31 6 -0.000159993 -0.000142949 0.000022433 32 1 -0.000001079 -0.000004904 0.000001832 33 6 -0.000222951 -0.000146274 -0.000030267 34 6 -0.000295278 -0.000049556 -0.000051251 35 1 -0.000024404 0.000000609 0.000008973 36 1 0.000001401 -0.000010808 0.000007046 37 1 -0.000002252 0.000014274 -0.000003249 38 6 -0.000148744 -0.000067452 0.000087712 39 1 -0.000005135 -0.000002032 0.000005214 40 7 -0.000555397 -0.000200635 -0.000109617 41 1 -0.000027079 -0.000053795 -0.000028335 42 1 -0.000060119 -0.000087851 0.000065254 43 1 -0.000064190 -0.000046571 -0.000007967 44 1 -0.000852284 -0.000646948 0.000038815 45 1 -0.000003578 0.000001774 0.000006218 46 6 -0.000051983 -0.000044105 0.000003330 47 1 0.000001360 -0.000003057 -0.000000857 48 1 0.000001845 0.000001089 0.000000280 49 6 -0.000030911 0.000012343 0.000007874 50 6 -0.000048499 0.000061797 0.000017540 51 1 -0.000001678 0.000004835 0.000000615 52 1 0.000002143 0.000004842 0.000001938 53 1 0.000000720 0.000001039 0.000001283 54 6 -0.000014481 -0.000000821 -0.000008449 55 1 0.000001386 -0.000001249 -0.000001074 56 6 -0.000005175 0.000015061 -0.000013065 57 1 0.000001399 0.000001037 -0.000000008 58 1 0.000001222 0.000001216 -0.000000316 59 17 -0.000004607 0.000052712 0.000003486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133835 RMS 0.000211256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14657 NET REACTION COORDINATE UP TO THIS POINT = 3.25245 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.741023 -0.321270 -0.294055 2 6 0 -2.117097 1.067537 -0.070831 3 6 0 -1.956025 0.008990 0.758979 4 6 0 -1.762634 -1.367896 0.193046 5 6 0 -3.064044 -2.196912 0.206027 6 6 0 -4.103532 -1.546810 -0.692514 7 1 0 -2.043647 0.866313 -1.140909 8 1 0 -1.390835 -1.311260 -0.834201 9 1 0 -1.009366 -1.908203 0.776946 10 1 0 -2.856728 -3.203718 -0.165782 11 1 0 -3.438334 -2.317897 1.226654 12 1 0 -3.769372 -1.500475 -1.732914 13 6 0 -5.281571 0.592918 -1.328452 14 1 0 -5.046124 0.278798 -2.344414 15 1 0 -6.368097 0.686144 -1.207917 16 1 0 -4.886916 1.602850 -1.165706 17 6 0 -5.213120 -0.092058 1.090678 18 1 0 -5.273768 0.973179 1.321255 19 1 0 -6.244326 -0.474937 1.137350 20 1 0 -4.631219 -0.607459 1.850494 21 6 0 -1.910189 0.107888 2.256727 22 1 0 -0.867763 0.077752 2.593023 23 1 0 -2.356962 1.021284 2.648740 24 1 0 -2.404637 -0.745296 2.731775 25 6 0 -2.233472 2.515427 0.286183 26 1 0 -3.199865 2.906537 -0.066490 27 1 0 -2.222016 2.662266 1.368390 28 6 0 -1.130320 3.372797 -0.379453 29 1 0 -1.215034 3.272245 -1.466791 30 1 0 -1.347080 4.422542 -0.145416 31 6 0 1.140373 2.514986 -0.838408 32 1 0 0.764438 2.341768 -1.848210 33 6 0 0.280584 3.040619 0.048547 34 6 0 0.622557 3.382379 1.471822 35 1 0 -0.033367 2.863962 2.180069 36 1 0 1.649300 3.130002 1.734185 37 1 0 0.487400 4.455203 1.650601 38 6 0 2.569175 2.111619 -0.636966 39 1 0 2.934135 2.390662 0.354565 40 7 0 -6.195470 -3.714944 -0.831762 41 1 0 -5.782585 -4.395836 -1.461670 42 1 0 -6.342775 -4.186875 0.054889 43 1 0 -7.112835 -3.491040 -1.204359 44 1 0 -5.017868 -2.262209 -0.719682 45 1 0 3.191106 2.651290 -1.361285 46 6 0 2.758401 0.595074 -0.834994 47 1 0 2.114103 0.066728 -0.124820 48 1 0 2.405318 0.328827 -1.841298 49 6 0 4.180061 0.116137 -0.677489 50 6 0 5.157417 0.617349 -1.702453 51 1 0 5.382275 1.678769 -1.551892 52 1 0 6.103498 0.076519 -1.692297 53 1 0 4.733681 0.523720 -2.707767 54 6 0 4.487617 -0.714086 0.332106 55 1 0 3.689658 -1.025911 1.003301 56 6 0 5.820370 -1.289877 0.645524 57 1 0 6.083198 -1.144175 1.693929 58 1 0 6.622015 -0.894676 0.025877 59 17 0 5.825686 -3.089642 0.402475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2834634 0.0914068 0.0755507 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.8696409719 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000015 0.000013 0.000010 Rot= 1.000000 -0.000010 0.000004 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95123384 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96899473D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84426181D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868824 0.000530547 0.000207267 2 6 -0.000298227 -0.000149778 -0.000177046 3 6 -0.000155587 -0.000068354 -0.000116822 4 6 0.000143306 -0.000048062 0.000052055 5 6 0.000187327 -0.000147197 -0.000040408 6 6 -0.000501992 -0.000486873 0.000009176 7 1 -0.000017852 -0.000008337 -0.000000933 8 1 0.000011748 -0.000009820 0.000006996 9 1 0.000004793 0.000006237 0.000008385 10 1 0.000006518 0.000002252 -0.000011511 11 1 0.000005066 -0.000012329 -0.000006668 12 1 -0.000003215 -0.000013427 -0.000006835 13 6 0.000900625 0.000762351 0.000391737 14 1 0.000139532 0.000146051 0.000069755 15 1 0.000239720 -0.000073087 -0.000112280 16 1 -0.000112628 -0.000127648 0.000080898 17 6 0.000518466 -0.000050271 0.000174955 18 1 0.000017476 0.000088119 0.000041368 19 1 -0.000052848 -0.000023197 0.000013378 20 1 -0.000023151 0.000000174 -0.000023968 21 6 -0.000243392 0.000077591 -0.000247228 22 1 0.000154030 0.000024906 0.000034907 23 1 -0.000101251 0.000128216 0.000029153 24 1 -0.000063068 -0.000128611 0.000048149 25 6 -0.000307773 -0.000119962 -0.000225383 26 1 -0.000008572 -0.000007385 -0.000016757 27 1 -0.000023298 -0.000005834 -0.000011863 28 6 -0.000203731 -0.000170291 -0.000133338 29 1 -0.000008504 -0.000012035 -0.000005890 30 1 -0.000012703 -0.000009785 -0.000009938 31 6 -0.000160010 -0.000139858 0.000025299 32 1 -0.000007776 -0.000011372 0.000000412 33 6 -0.000222982 -0.000146794 -0.000031538 34 6 -0.000288024 -0.000052616 -0.000050730 35 1 -0.000034646 -0.000002305 0.000005865 36 1 -0.000004361 -0.000014377 0.000005266 37 1 -0.000011538 0.000011844 -0.000009758 38 6 -0.000144893 -0.000064310 0.000083289 39 1 -0.000013743 -0.000006330 0.000005163 40 7 -0.000566858 -0.000268455 -0.000021859 41 1 -0.000016513 0.000029331 0.000009205 42 1 0.000007425 0.000036862 -0.000050667 43 1 0.000009641 0.000013005 0.000004852 44 1 0.000559187 0.000414176 -0.000022671 45 1 -0.000009089 -0.000000172 0.000007532 46 6 -0.000048845 -0.000041987 0.000008172 47 1 -0.000003172 -0.000006530 -0.000002626 48 1 -0.000002383 -0.000001366 -0.000001100 49 6 -0.000029165 0.000013091 0.000008694 50 6 -0.000040821 0.000062605 0.000022742 51 1 -0.000007181 0.000003694 0.000001465 52 1 -0.000001341 0.000005460 0.000002040 53 1 -0.000002772 0.000001725 -0.000000631 54 6 -0.000010934 0.000000928 -0.000007170 55 1 -0.000001628 -0.000002093 -0.000000808 56 6 -0.000002256 0.000017176 -0.000012038 57 1 -0.000000718 0.000001486 -0.000001129 58 1 -0.000001970 0.000000604 -0.000001405 59 17 -0.000002273 0.000052416 0.000002821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900625 RMS 0.000175474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14877 NET REACTION COORDINATE UP TO THIS POINT = 3.40122 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.732951 -0.316847 -0.291729 2 6 0 -2.120257 1.066292 -0.072702 3 6 0 -1.957620 0.008194 0.758032 4 6 0 -1.761595 -1.368547 0.193286 5 6 0 -3.062479 -2.198289 0.205485 6 6 0 -4.102710 -1.547426 -0.692264 7 1 0 -2.045588 0.864662 -1.142557 8 1 0 -1.388820 -1.312238 -0.833596 9 1 0 -1.008433 -1.907419 0.778617 10 1 0 -2.855008 -3.204628 -0.167390 11 1 0 -3.436803 -2.320484 1.225976 12 1 0 -3.767400 -1.500054 -1.732259 13 6 0 -5.271298 0.599505 -1.325129 14 1 0 -5.023593 0.294465 -2.341058 15 1 0 -6.360135 0.678392 -1.214527 16 1 0 -4.891517 1.613041 -1.151841 17 6 0 -5.208629 -0.091202 1.092442 18 1 0 -5.270541 0.973325 1.326509 19 1 0 -6.239779 -0.475333 1.135056 20 1 0 -4.629288 -0.609229 1.852296 21 6 0 -1.912297 0.108662 2.255589 22 1 0 -0.869085 0.084726 2.591585 23 1 0 -2.364265 1.020278 2.646962 24 1 0 -2.401871 -0.747457 2.731278 25 6 0 -2.236474 2.514198 0.284062 26 1 0 -3.202285 2.905774 -0.069584 27 1 0 -2.225823 2.661122 1.366260 28 6 0 -1.132319 3.371116 -0.380797 29 1 0 -1.216264 3.270475 -1.468171 30 1 0 -1.349255 4.420880 -0.147037 31 6 0 1.138799 2.513586 -0.838181 32 1 0 0.763376 2.339987 -1.848116 33 6 0 0.278380 3.039144 0.048237 34 6 0 0.619769 3.381853 1.471434 35 1 0 -0.037327 2.865053 2.179807 36 1 0 1.646036 3.128409 1.734716 37 1 0 0.485906 4.455050 1.649024 38 6 0 2.567751 2.110982 -0.636190 39 1 0 2.932115 2.389797 0.355617 40 7 0 -6.200032 -3.717045 -0.832275 41 1 0 -5.787064 -4.397299 -1.462636 42 1 0 -6.347070 -4.189324 0.054012 43 1 0 -7.117255 -3.492716 -1.204646 44 1 0 -5.013820 -2.258719 -0.719575 45 1 0 3.189656 2.651363 -1.360007 46 6 0 2.757916 0.594647 -0.834908 47 1 0 2.113772 0.065596 -0.125107 48 1 0 2.405139 0.328676 -1.841396 49 6 0 4.179782 0.116271 -0.677389 50 6 0 5.157007 0.617949 -1.702245 51 1 0 5.381351 1.679474 -1.551681 52 1 0 6.103335 0.077560 -1.691962 53 1 0 4.733437 0.524080 -2.707611 54 6 0 4.487513 -0.714077 0.332047 55 1 0 3.689589 -1.026258 1.003126 56 6 0 5.820354 -1.289715 0.645410 57 1 0 6.083237 -1.143900 1.693785 58 1 0 6.621910 -0.894493 0.025665 59 17 0 5.825701 -3.089461 0.402482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2835278 0.0914477 0.0755778 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.2099676628 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000010 0.000027 0.000008 Rot= 1.000000 -0.000010 0.000005 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95133150 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95056841D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84359969D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000809240 0.000240427 0.000252916 2 6 -0.000357687 -0.000112829 -0.000215266 3 6 -0.000174901 -0.000105048 -0.000074079 4 6 0.000085436 -0.000101689 0.000013688 5 6 0.000148472 -0.000139849 -0.000063818 6 6 0.000623653 0.000427812 0.000042456 7 1 -0.000007480 -0.000011496 -0.000014820 8 1 0.000013796 -0.000002541 0.000003400 9 1 0.000004240 0.000009158 0.000010154 10 1 0.000015099 -0.000007641 -0.000010453 11 1 0.000013432 -0.000019759 -0.000007232 12 1 0.000034399 0.000015445 0.000004952 13 6 0.001088238 0.000817504 0.000218778 14 1 0.000120344 0.000168826 0.000174367 15 1 0.000171891 -0.000102615 -0.000085844 16 1 -0.000113893 -0.000025296 0.000083879 17 6 0.000399939 0.000114607 0.000172193 18 1 0.000032295 -0.000027453 0.000026396 19 1 0.000050726 0.000014546 -0.000024965 20 1 0.000043417 -0.000023108 0.000031232 21 6 -0.000201536 0.000084839 -0.000008173 22 1 -0.000155895 0.000035876 -0.000048822 23 1 0.000023014 -0.000118942 -0.000045710 24 1 0.000070499 0.000101423 -0.000049774 25 6 -0.000319469 -0.000129412 -0.000213106 26 1 -0.000012708 -0.000007422 -0.000021305 27 1 -0.000026903 -0.000008151 -0.000016249 28 6 -0.000209804 -0.000179316 -0.000140627 29 1 -0.000007873 -0.000012069 -0.000009671 30 1 -0.000015500 -0.000011739 -0.000011383 31 6 -0.000167071 -0.000148215 0.000020346 32 1 -0.000006424 -0.000011974 0.000001193 33 6 -0.000231199 -0.000154815 -0.000032110 34 6 -0.000295055 -0.000058204 -0.000043824 35 1 -0.000028237 0.000006300 -0.000000176 36 1 -0.000020274 -0.000010644 0.000004734 37 1 -0.000011097 0.000003415 -0.000008860 38 6 -0.000152375 -0.000067993 0.000078378 39 1 -0.000013426 -0.000005596 0.000007467 40 7 -0.000520106 -0.000170761 -0.000067500 41 1 -0.000033084 -0.000037262 -0.000021835 42 1 -0.000054671 -0.000058629 0.000032333 43 1 -0.000055277 -0.000027234 -0.000005511 44 1 -0.000382148 -0.000252109 0.000029529 45 1 -0.000009846 0.000001020 0.000009551 46 6 -0.000054627 -0.000046363 0.000007472 47 1 -0.000001088 -0.000007467 -0.000001878 48 1 -0.000000237 -0.000000529 -0.000000344 49 6 -0.000032939 0.000012205 0.000010342 50 6 -0.000048061 0.000061707 0.000020829 51 1 -0.000005682 0.000005591 0.000001594 52 1 -0.000000347 0.000007831 0.000002496 53 1 -0.000001099 0.000002743 0.000001569 54 6 -0.000014696 -0.000000058 -0.000005932 55 1 0.000000353 -0.000002419 -0.000001419 56 6 -0.000004589 0.000016593 -0.000012211 57 1 0.000000889 0.000002063 -0.000000837 58 1 -0.000000073 0.000001612 -0.000001309 59 17 -0.000001993 0.000055102 0.000002796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088238 RMS 0.000169440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15019 NET REACTION COORDINATE UP TO THIS POINT = 3.55141 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.725148 -0.313343 -0.289448 2 6 0 -2.123587 1.064956 -0.074598 3 6 0 -1.959300 0.007368 0.757084 4 6 0 -1.760547 -1.369358 0.193543 5 6 0 -3.060846 -2.199780 0.204938 6 6 0 -4.100228 -1.546685 -0.692015 7 1 0 -2.047601 0.862947 -1.144261 8 1 0 -1.386825 -1.313219 -0.832991 9 1 0 -1.007363 -1.906670 0.780233 10 1 0 -2.853307 -3.205607 -0.169221 11 1 0 -3.435299 -2.323162 1.225233 12 1 0 -3.764244 -1.498833 -1.731698 13 6 0 -5.260724 0.606190 -1.321874 14 1 0 -5.000558 0.310536 -2.337475 15 1 0 -6.352150 0.669538 -1.221700 16 1 0 -4.896636 1.623638 -1.137371 17 6 0 -5.204273 -0.090575 1.094223 18 1 0 -5.266542 0.973175 1.331069 19 1 0 -6.235309 -0.475175 1.133155 20 1 0 -4.627052 -0.610889 1.854287 21 6 0 -1.914417 0.109342 2.254421 22 1 0 -0.871730 0.087494 2.590131 23 1 0 -2.367552 1.020010 2.645085 24 1 0 -2.402041 -0.746779 2.730731 25 6 0 -2.239639 2.512898 0.281894 26 1 0 -3.204833 2.904977 -0.072759 27 1 0 -2.229842 2.659937 1.364072 28 6 0 -1.134450 3.369325 -0.382186 29 1 0 -1.217579 3.268595 -1.469604 30 1 0 -1.351534 4.419128 -0.148739 31 6 0 1.137108 2.512108 -0.837975 32 1 0 0.762231 2.338131 -1.848049 33 6 0 0.276041 3.037580 0.047898 34 6 0 0.616836 3.381267 1.471016 35 1 0 -0.041376 2.866064 2.179525 36 1 0 1.642625 3.126829 1.735235 37 1 0 0.484226 4.454826 1.647438 38 6 0 2.566222 2.110302 -0.635427 39 1 0 2.929982 2.388897 0.356665 40 7 0 -6.204479 -3.718474 -0.832493 41 1 0 -5.791302 -4.398001 -1.463604 42 1 0 -6.351865 -4.192363 0.053019 43 1 0 -7.121889 -3.494603 -1.204799 44 1 0 -5.013538 -2.256299 -0.718665 45 1 0 3.188111 2.651424 -1.358711 46 6 0 2.757361 0.594181 -0.834832 47 1 0 2.113396 0.064415 -0.125396 48 1 0 2.404925 0.328489 -1.841510 49 6 0 4.179435 0.116389 -0.677294 50 6 0 5.156530 0.618561 -1.702033 51 1 0 5.380340 1.680201 -1.551463 52 1 0 6.103141 0.078666 -1.691599 53 1 0 4.733163 0.524448 -2.707461 54 6 0 4.487362 -0.714075 0.331984 55 1 0 3.689496 -1.026622 1.002961 56 6 0 5.820302 -1.289537 0.645285 57 1 0 6.083269 -1.143606 1.693626 58 1 0 6.621774 -0.894297 0.025442 59 17 0 5.825683 -3.089274 0.402493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2836164 0.0914916 0.0756085 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.5881245103 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000009 0.000018 0.000007 Rot= 1.000000 -0.000011 0.000005 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95143211 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94101701D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84695278D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854220 0.000493197 0.000210362 2 6 -0.000319981 -0.000152243 -0.000173235 3 6 -0.000163046 -0.000073452 -0.000107649 4 6 0.000128940 -0.000066322 0.000040114 5 6 0.000179613 -0.000147038 -0.000056268 6 6 -0.000134405 -0.000197381 0.000028018 7 1 -0.000018011 -0.000012068 -0.000008615 8 1 0.000014860 -0.000008749 0.000006603 9 1 0.000006947 0.000005764 0.000010433 10 1 0.000010360 -0.000003093 -0.000014393 11 1 0.000009747 -0.000018766 -0.000008262 12 1 0.000012139 0.000001583 -0.000008306 13 6 0.000917611 0.000883202 0.000322739 14 1 0.000144392 0.000215732 0.000210199 15 1 0.000376545 -0.000083810 -0.000136165 16 1 -0.000188922 -0.000257267 0.000048366 17 6 0.000474341 0.000033890 0.000182549 18 1 0.000036117 0.000021550 0.000036742 19 1 0.000012053 0.000004470 -0.000001666 20 1 -0.000001713 -0.000005757 -0.000006827 21 6 -0.000246368 0.000068265 -0.000327280 22 1 0.000252518 0.000032786 0.000055744 23 1 -0.000146244 0.000201934 0.000045395 24 1 -0.000102992 -0.000214768 0.000082093 25 6 -0.000325613 -0.000126798 -0.000224502 26 1 -0.000014373 -0.000007303 -0.000022574 27 1 -0.000029134 -0.000007763 -0.000017963 28 6 -0.000217098 -0.000183460 -0.000140509 29 1 -0.000010540 -0.000015164 -0.000009630 30 1 -0.000016622 -0.000013112 -0.000013139 31 6 -0.000171991 -0.000150373 0.000022424 32 1 -0.000009112 -0.000014300 0.000000617 33 6 -0.000237786 -0.000158346 -0.000035204 34 6 -0.000302550 -0.000060361 -0.000040366 35 1 -0.000028988 0.000007564 -0.000004757 36 1 -0.000026470 -0.000010981 0.000003542 37 1 -0.000013130 -0.000003917 -0.000012419 38 6 -0.000155408 -0.000069422 0.000080135 39 1 -0.000016672 -0.000007349 0.000007039 40 7 -0.000544678 -0.000221999 -0.000013890 41 1 -0.000031548 0.000011989 0.000004509 42 1 -0.000017887 0.000009982 -0.000039367 43 1 -0.000018044 0.000001437 0.000000613 44 1 0.000263559 0.000186460 -0.000011791 45 1 -0.000012081 -0.000000195 0.000009797 46 6 -0.000054706 -0.000046967 0.000008918 47 1 -0.000003116 -0.000008536 -0.000002735 48 1 -0.000002128 -0.000001600 -0.000000846 49 6 -0.000033549 0.000012774 0.000010899 50 6 -0.000046086 0.000065034 0.000024096 51 1 -0.000008316 0.000004487 0.000001803 52 1 -0.000002371 0.000008350 0.000002721 53 1 -0.000002326 0.000002839 0.000001069 54 6 -0.000013429 0.000000326 -0.000005627 55 1 -0.000001118 -0.000002774 -0.000001180 56 6 -0.000003565 0.000018413 -0.000012175 57 1 -0.000000152 0.000002025 -0.000001264 58 1 -0.000001546 0.000001249 -0.000001683 59 17 -0.000000146 0.000056135 0.000002747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917611 RMS 0.000169993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15073 NET REACTION COORDINATE UP TO THIS POINT = 3.70214 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.717219 -0.309201 -0.287111 2 6 0 -2.126800 1.063617 -0.076410 3 6 0 -1.960876 0.006495 0.756166 4 6 0 -1.759437 -1.370098 0.193785 5 6 0 -3.059240 -2.201147 0.204270 6 6 0 -4.098869 -1.546692 -0.691787 7 1 0 -2.049613 0.861187 -1.145867 8 1 0 -1.384648 -1.314228 -0.832351 9 1 0 -1.006387 -1.905966 0.781941 10 1 0 -2.851590 -3.206451 -0.171171 11 1 0 -3.433739 -2.325896 1.224396 12 1 0 -3.761933 -1.497948 -1.731139 13 6 0 -5.250340 0.612748 -1.318555 14 1 0 -4.978705 0.325856 -2.333276 15 1 0 -6.342953 0.662939 -1.228539 16 1 0 -4.900437 1.632391 -1.124975 17 6 0 -5.199741 -0.089704 1.096015 18 1 0 -5.262213 0.973230 1.336140 19 1 0 -6.230793 -0.474582 1.131124 20 1 0 -4.625064 -0.612819 1.856076 21 6 0 -1.916430 0.110037 2.253309 22 1 0 -0.872127 0.097399 2.588549 23 1 0 -2.377553 1.018207 2.643361 24 1 0 -2.396972 -0.751033 2.730329 25 6 0 -2.242766 2.511603 0.279753 26 1 0 -3.207331 2.904090 -0.076054 27 1 0 -2.233896 2.658800 1.361903 28 6 0 -1.136547 3.367532 -0.383573 29 1 0 -1.218905 3.266599 -1.471023 30 1 0 -1.353845 4.417371 -0.150525 31 6 0 1.135444 2.510636 -0.837765 32 1 0 0.761079 2.336222 -1.847960 33 6 0 0.273740 3.036037 0.047560 34 6 0 0.613877 3.380675 1.470613 35 1 0 -0.045657 2.867201 2.179163 36 1 0 1.639108 3.125085 1.735888 37 1 0 0.482618 4.454606 1.645802 38 6 0 2.564708 2.109617 -0.634637 39 1 0 2.927797 2.387956 0.357769 40 7 0 -6.208912 -3.720154 -0.832856 41 1 0 -5.795967 -4.399163 -1.464580 42 1 0 -6.356482 -4.194849 0.052079 43 1 0 -7.126217 -3.495757 -1.204968 44 1 0 -5.010749 -2.253406 -0.718303 45 1 0 3.186589 2.651500 -1.357357 46 6 0 2.756829 0.593714 -0.834752 47 1 0 2.113020 0.063206 -0.125716 48 1 0 2.404736 0.328308 -1.841628 49 6 0 4.179114 0.116510 -0.677180 50 6 0 5.156070 0.619197 -1.701794 51 1 0 5.379260 1.680969 -1.551234 52 1 0 6.102985 0.079848 -1.691186 53 1 0 4.732912 0.524797 -2.707284 54 6 0 4.487230 -0.714080 0.331933 55 1 0 3.689407 -1.027016 1.002785 56 6 0 5.820268 -1.289369 0.645169 57 1 0 6.083312 -1.143321 1.693475 58 1 0 6.621642 -0.894103 0.025216 59 17 0 5.825692 -3.089092 0.402500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2836980 0.0915343 0.0756380 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.9542579610 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000011 0.000026 0.000001 Rot= 1.000000 -0.000010 0.000005 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95153494 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94414776D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84820031D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838606 0.000332192 0.000260766 2 6 -0.000362628 -0.000137016 -0.000210113 3 6 -0.000151569 -0.000101697 -0.000086530 4 6 0.000112146 -0.000090803 0.000015849 5 6 0.000168073 -0.000147958 -0.000073719 6 6 0.000366218 0.000176091 0.000028278 7 1 -0.000012719 -0.000012395 -0.000011433 8 1 0.000014783 -0.000004666 0.000004666 9 1 0.000005223 0.000007662 0.000011084 10 1 0.000012744 -0.000003344 -0.000012649 11 1 0.000012002 -0.000018625 -0.000008790 12 1 0.000019100 0.000008482 0.000008619 13 6 0.001127231 0.000584514 0.000286541 14 1 0.000198362 0.000124344 0.000003356 15 1 0.000002717 -0.000113841 -0.000078187 16 1 -0.000027326 0.000246793 0.000185968 17 6 0.000516266 0.000080672 0.000188000 18 1 0.000031520 0.000034884 0.000045054 19 1 -0.000007701 0.000002955 -0.000019660 20 1 0.000021223 -0.000018563 0.000010835 21 6 -0.000133343 0.000066053 0.000291511 22 1 -0.000533184 0.000043143 -0.000141446 23 1 0.000167485 -0.000408120 -0.000122966 24 1 0.000231788 0.000401137 -0.000167704 25 6 -0.000338187 -0.000140632 -0.000227021 26 1 -0.000012993 -0.000008186 -0.000018781 27 1 -0.000027874 -0.000008905 -0.000012841 28 6 -0.000226859 -0.000196114 -0.000149729 29 1 -0.000008998 -0.000013949 -0.000009560 30 1 -0.000015855 -0.000012264 -0.000012360 31 6 -0.000180240 -0.000159817 0.000020994 32 1 -0.000007519 -0.000012840 0.000001007 33 6 -0.000249983 -0.000167421 -0.000037018 34 6 -0.000321118 -0.000063898 -0.000040538 35 1 -0.000024508 0.000011961 -0.000006452 36 1 -0.000028436 -0.000009942 0.000004219 37 1 -0.000010140 -0.000005022 -0.000010523 38 6 -0.000164779 -0.000074666 0.000084220 39 1 -0.000014709 -0.000006382 0.000006986 40 7 -0.000536628 -0.000167227 -0.000041096 41 1 -0.000031554 -0.000019103 -0.000012784 42 1 -0.000042865 -0.000033550 0.000008860 43 1 -0.000041919 -0.000011931 -0.000002192 44 1 -0.000140713 -0.000067966 0.000009193 45 1 -0.000010720 0.000000485 0.000009629 46 6 -0.000059481 -0.000051272 0.000007538 47 1 -0.000001929 -0.000007886 -0.000002358 48 1 -0.000000897 -0.000000994 -0.000000568 49 6 -0.000036203 0.000012619 0.000011960 50 6 -0.000051620 0.000068984 0.000025089 51 1 -0.000007194 0.000005011 0.000001588 52 1 -0.000001311 0.000008668 0.000002907 53 1 -0.000001317 0.000002590 0.000001642 54 6 -0.000016066 -0.000000773 -0.000005785 55 1 -0.000000250 -0.000002673 -0.000001335 56 6 -0.000004720 0.000018323 -0.000012867 57 1 0.000000464 0.000002058 -0.000000935 58 1 -0.000000685 0.000001513 -0.000001424 59 17 0.000000786 0.000059304 0.000003006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127231 RMS 0.000174301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15077 NET REACTION COORDINATE UP TO THIS POINT = 3.85291 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.709918 -0.305748 -0.285057 2 6 0 -2.129850 1.062396 -0.078084 3 6 0 -1.962233 0.005759 0.755374 4 6 0 -1.758457 -1.370770 0.194007 5 6 0 -3.057750 -2.202469 0.203718 6 6 0 -4.097062 -1.546373 -0.691553 7 1 0 -2.051585 0.859608 -1.147355 8 1 0 -1.382800 -1.315020 -0.831797 9 1 0 -1.005450 -1.905314 0.783363 10 1 0 -2.849974 -3.207265 -0.172917 11 1 0 -3.432298 -2.328407 1.223671 12 1 0 -3.759439 -1.497125 -1.730604 13 6 0 -5.240671 0.618703 -1.315663 14 1 0 -4.951247 0.344520 -2.330558 15 1 0 -6.337144 0.648245 -1.239370 16 1 0 -4.911462 1.644664 -1.106181 17 6 0 -5.195652 -0.088927 1.097602 18 1 0 -5.257496 0.973385 1.340902 19 1 0 -6.227134 -0.473252 1.129106 20 1 0 -4.623632 -0.615116 1.857607 21 6 0 -1.918186 0.110584 2.252297 22 1 0 -0.876217 0.094450 2.587396 23 1 0 -2.375171 1.018902 2.641648 24 1 0 -2.400845 -0.746488 2.729762 25 6 0 -2.245649 2.510405 0.277821 26 1 0 -3.209661 2.903311 -0.078842 27 1 0 -2.237547 2.657719 1.359950 28 6 0 -1.138528 3.365852 -0.384871 29 1 0 -1.220185 3.264757 -1.472349 30 1 0 -1.355960 4.415737 -0.152171 31 6 0 1.133869 2.509253 -0.837600 32 1 0 0.759993 2.334468 -1.847916 33 6 0 0.271569 3.034581 0.047216 34 6 0 0.611147 3.380127 1.470193 35 1 0 -0.049378 2.868103 2.178837 36 1 0 1.635921 3.123664 1.736341 37 1 0 0.480999 4.454359 1.644316 38 6 0 2.563279 2.108975 -0.633958 39 1 0 2.925806 2.387121 0.358704 40 7 0 -6.212931 -3.721438 -0.833025 41 1 0 -5.800048 -4.399989 -1.465304 42 1 0 -6.360829 -4.197225 0.051299 43 1 0 -7.130296 -3.497095 -1.205051 44 1 0 -5.009567 -2.250763 -0.717667 45 1 0 3.185129 2.651532 -1.356200 46 6 0 2.756309 0.593271 -0.834688 47 1 0 2.112661 0.062109 -0.125990 48 1 0 2.404529 0.328107 -1.841736 49 6 0 4.178791 0.116622 -0.677091 50 6 0 5.155620 0.619776 -1.701594 51 1 0 5.378285 1.681659 -1.551033 52 1 0 6.102802 0.080904 -1.690839 53 1 0 4.732653 0.525135 -2.707141 54 6 0 4.487094 -0.714074 0.331876 55 1 0 3.689323 -1.027357 1.002630 56 6 0 5.820227 -1.289191 0.645054 57 1 0 6.083346 -1.143030 1.693327 58 1 0 6.621516 -0.893903 0.025003 59 17 0 5.825699 -3.088905 0.402514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2837808 0.0915742 0.0756662 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.3003305429 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000016 0.000019 0.000011 Rot= 1.000000 -0.000013 0.000005 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95163165 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94037125D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85040443D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872381 0.000457420 0.000221216 2 6 -0.000356882 -0.000147775 -0.000179647 3 6 -0.000200268 -0.000087415 -0.000097055 4 6 0.000116610 -0.000090196 0.000039139 5 6 0.000191293 -0.000142153 -0.000073901 6 6 0.000181304 0.000042794 0.000009677 7 1 -0.000012283 -0.000012897 -0.000013630 8 1 0.000015138 -0.000007516 0.000003186 9 1 0.000010917 0.000001115 0.000011755 10 1 0.000012274 -0.000009488 -0.000016436 11 1 0.000009446 -0.000020313 -0.000004814 12 1 0.000021877 0.000006038 -0.000000993 13 6 0.000908526 0.001802097 0.000059648 14 1 -0.000123973 0.000466270 0.000959421 15 1 0.001136135 -0.000106535 -0.000276825 16 1 -0.000585055 -0.001324555 -0.000277413 17 6 0.000437629 0.000103099 0.000200035 18 1 0.000050354 -0.000048623 0.000023725 19 1 0.000060748 0.000025096 -0.000007100 20 1 -0.000000100 -0.000013647 0.000001180 21 6 -0.000352655 0.000078083 -0.000831336 22 1 0.000885885 0.000031824 0.000213820 23 1 -0.000389801 0.000680798 0.000175404 24 1 -0.000358630 -0.000716331 0.000283724 25 6 -0.000348426 -0.000134166 -0.000229918 26 1 -0.000019306 -0.000007784 -0.000028065 27 1 -0.000026667 -0.000006714 -0.000018191 28 6 -0.000233010 -0.000199129 -0.000151237 29 1 -0.000010139 -0.000015093 -0.000010844 30 1 -0.000016792 -0.000012908 -0.000013674 31 6 -0.000186631 -0.000164244 0.000021443 32 1 -0.000008661 -0.000014297 0.000000192 33 6 -0.000254332 -0.000169421 -0.000039608 34 6 -0.000327634 -0.000067017 -0.000049948 35 1 -0.000034855 0.000003366 0.000000366 36 1 -0.000021996 -0.000013290 0.000004878 37 1 -0.000013344 0.000001288 -0.000012445 38 6 -0.000170162 -0.000077106 0.000084485 39 1 -0.000016214 -0.000006791 0.000008491 40 7 -0.000570879 -0.000185167 -0.000029815 41 1 -0.000026944 -0.000001545 -0.000006644 42 1 -0.000030643 -0.000013014 -0.000005612 43 1 -0.000029001 -0.000004815 -0.000000187 44 1 0.000013567 0.000002312 0.000012560 45 1 -0.000010646 0.000000676 0.000009350 46 6 -0.000060422 -0.000052588 0.000008368 47 1 -0.000003183 -0.000009028 -0.000002046 48 1 -0.000001612 -0.000001618 -0.000001098 49 6 -0.000038060 0.000012613 0.000012295 50 6 -0.000053046 0.000070965 0.000027210 51 1 -0.000008223 0.000005935 0.000001915 52 1 -0.000000898 0.000008629 0.000003091 53 1 -0.000002064 0.000002686 0.000001221 54 6 -0.000015954 -0.000000870 -0.000005599 55 1 -0.000000873 -0.000002972 -0.000001224 56 6 -0.000005123 0.000019731 -0.000012714 57 1 0.000000223 0.000002104 -0.000001140 58 1 -0.000001116 0.000001501 -0.000001633 59 17 0.000002194 0.000060579 0.000003000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802097 RMS 0.000285743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15060 NET REACTION COORDINATE UP TO THIS POINT = 4.00351 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.702627 -0.302115 -0.282714 2 6 0 -2.132877 1.061050 -0.079775 3 6 0 -1.963755 0.004860 0.754524 4 6 0 -1.757321 -1.371579 0.194329 5 6 0 -3.056121 -2.203832 0.202919 6 6 0 -4.095257 -1.545835 -0.691385 7 1 0 -2.053623 0.857708 -1.148871 8 1 0 -1.380287 -1.316194 -0.830990 9 1 0 -1.004523 -1.904632 0.785355 10 1 0 -2.848121 -3.207965 -0.175464 11 1 0 -3.430656 -2.331636 1.222664 12 1 0 -3.756784 -1.495861 -1.730104 13 6 0 -5.230367 0.625427 -1.312264 14 1 0 -4.932966 0.358365 -2.324047 15 1 0 -6.325038 0.646023 -1.245654 16 1 0 -4.911786 1.649130 -1.098694 17 6 0 -5.191384 -0.088458 1.099470 18 1 0 -5.252096 0.972822 1.346430 19 1 0 -6.222999 -0.472025 1.127147 20 1 0 -4.622187 -0.618114 1.859281 21 6 0 -1.920146 0.111299 2.251229 22 1 0 -0.875131 0.107563 2.585937 23 1 0 -2.388286 1.017010 2.639666 24 1 0 -2.393879 -0.753163 2.729624 25 6 0 -2.248777 2.509145 0.275616 26 1 0 -3.212090 2.902137 -0.082925 27 1 0 -2.242320 2.656781 1.357681 28 6 0 -1.140554 3.364054 -0.386278 29 1 0 -1.221488 3.262399 -1.473778 30 1 0 -1.358447 4.413983 -0.154333 31 6 0 1.132251 2.507801 -0.837429 32 1 0 0.758767 2.332322 -1.847784 33 6 0 0.269368 3.033136 0.046844 34 6 0 0.608090 3.379580 1.469793 35 1 0 -0.054899 2.870146 2.178189 36 1 0 1.631892 3.120898 1.737653 37 1 0 0.480092 4.454398 1.642279 38 6 0 2.561769 2.108266 -0.633122 39 1 0 2.923326 2.385988 0.360018 40 7 0 -6.217274 -3.722785 -0.833254 41 1 0 -5.805024 -4.400647 -1.466723 42 1 0 -6.365858 -4.200425 0.050045 43 1 0 -7.134732 -3.497944 -1.204889 44 1 0 -5.008124 -2.248218 -0.716874 45 1 0 3.183703 2.651738 -1.354574 46 6 0 2.755788 0.592790 -0.834671 47 1 0 2.112247 0.060783 -0.126478 48 1 0 2.404412 0.327975 -1.841959 49 6 0 4.178471 0.116716 -0.676995 50 6 0 5.155139 0.620458 -1.701350 51 1 0 5.376809 1.682580 -1.550903 52 1 0 6.102806 0.082460 -1.690254 53 1 0 4.732467 0.525317 -2.706977 54 6 0 4.486954 -0.714101 0.331813 55 1 0 3.689215 -1.027827 1.002405 56 6 0 5.820193 -1.289026 0.644923 57 1 0 6.083424 -1.142709 1.693147 58 1 0 6.621353 -0.893706 0.024725 59 17 0 5.825715 -3.088736 0.402523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2838670 0.0916162 0.0756957 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.6782945138 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000008 0.000013 -0.000013 Rot= 1.000000 -0.000008 0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95173878 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93990565D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85322118D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000979536 0.000476406 0.000318579 2 6 -0.000387249 -0.000186036 -0.000223270 3 6 -0.000143518 -0.000104078 -0.000106213 4 6 0.000166472 -0.000090491 0.000042597 5 6 0.000204409 -0.000187625 -0.000104089 6 6 0.000056883 -0.000056616 0.000045140 7 1 -0.000001249 0.000000894 0.000006580 8 1 0.000001539 0.000001965 0.000008960 9 1 -0.000012396 0.000005267 -0.000004225 10 1 -0.000004956 0.000019090 -0.000002097 11 1 0.000002911 0.000000168 -0.000016948 12 1 -0.000018398 0.000000810 -0.000007434 13 6 0.001360078 -0.000202832 0.000525880 14 1 0.000371101 -0.000111736 -0.000624130 15 1 -0.000629960 -0.000137041 -0.000023260 16 1 0.000230442 0.001241312 0.000516005 17 6 0.000638872 -0.000002294 0.000215208 18 1 0.000008201 0.000094308 0.000022896 19 1 -0.000101247 0.000011353 -0.000004969 20 1 0.000000935 -0.000021607 -0.000018170 21 6 -0.000099271 0.000105659 0.000517407 22 1 -0.000807308 0.000035589 -0.000208536 23 1 0.000285785 -0.000632238 -0.000166996 24 1 0.000353687 0.000603425 -0.000254515 25 6 -0.000414303 -0.000157619 -0.000290144 26 1 0.000022368 -0.000005824 0.000008131 27 1 -0.000003085 0.000002756 -0.000005188 28 6 -0.000263906 -0.000236180 -0.000184437 29 1 0.000001839 -0.000002918 0.000003483 30 1 0.000002627 0.000001652 -0.000002173 31 6 -0.000208329 -0.000188280 0.000026472 32 1 0.000001283 0.000000413 0.000001847 33 6 -0.000292126 -0.000188833 -0.000046490 34 6 -0.000404677 -0.000064473 -0.000010217 35 1 0.000028542 0.000037822 -0.000038900 36 1 -0.000044123 0.000004940 0.000001673 37 1 0.000017625 -0.000034707 -0.000001749 38 6 -0.000194584 -0.000092583 0.000117279 39 1 -0.000001032 -0.000002600 -0.000001971 40 7 -0.000661253 -0.000230036 -0.000003605 41 1 -0.000009882 0.000014753 0.000009591 42 1 0.000012116 0.000024744 -0.000045465 43 1 0.000011040 0.000019554 0.000003921 44 1 0.000133728 0.000101728 -0.000025454 45 1 0.000001019 -0.000000132 0.000004616 46 6 -0.000068513 -0.000061870 0.000001374 47 1 0.000001251 0.000001681 -0.000003439 48 1 0.000001514 0.000002004 -0.000000220 49 6 -0.000041337 0.000013261 0.000013038 50 6 -0.000060262 0.000094752 0.000033456 51 1 -0.000003990 -0.000002674 -0.000001365 52 1 -0.000001318 0.000005362 0.000002102 53 1 0.000002545 -0.000001825 0.000001391 54 6 -0.000019136 -0.000004561 -0.000009068 55 1 0.000000001 -0.000000560 -0.000000665 56 6 -0.000004664 0.000020697 -0.000017437 57 1 -0.000000044 -0.000000565 0.000000069 58 1 -0.000000430 -0.000000555 0.000000118 59 17 0.000004200 0.000067022 0.000005026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360078 RMS 0.000245177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14782 NET REACTION COORDINATE UP TO THIS POINT = 4.15133 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.696083 -0.298878 -0.280902 2 6 0 -2.135542 1.059980 -0.081183 3 6 0 -1.964899 0.004215 0.753921 4 6 0 -1.756436 -1.372100 0.194544 5 6 0 -3.054885 -2.204837 0.202351 6 6 0 -4.094173 -1.545776 -0.691190 7 1 0 -2.055102 0.856408 -1.150077 8 1 0 -1.378661 -1.316720 -0.830455 9 1 0 -1.003844 -1.904180 0.786569 10 1 0 -2.846873 -3.208541 -0.176916 11 1 0 -3.429533 -2.333508 1.221909 12 1 0 -3.755220 -1.495253 -1.729709 13 6 0 -5.222046 0.630010 -1.309991 14 1 0 -4.902313 0.378469 -2.322348 15 1 0 -6.321755 0.625038 -1.260372 16 1 0 -4.930029 1.663315 -1.075828 17 6 0 -5.187977 -0.087662 1.100758 18 1 0 -5.247017 0.973151 1.350725 19 1 0 -6.220564 -0.469270 1.125043 20 1 0 -4.621765 -0.620949 1.860312 21 6 0 -1.921512 0.111837 2.250500 22 1 0 -0.877623 0.112123 2.584421 23 1 0 -2.392339 1.014886 2.638822 24 1 0 -2.391121 -0.753317 2.729088 25 6 0 -2.251190 2.508126 0.274014 26 1 0 -3.213968 2.901600 -0.084954 27 1 0 -2.244917 2.655866 1.356054 28 6 0 -1.142238 3.362604 -0.387428 29 1 0 -1.222529 3.260908 -1.474939 30 1 0 -1.360083 4.412598 -0.155678 31 6 0 1.130915 2.506591 -0.837257 32 1 0 0.757955 2.330958 -1.847773 33 6 0 0.267479 3.031846 0.046548 34 6 0 0.605769 3.379137 1.469418 35 1 0 -0.058045 2.871284 2.177894 36 1 0 1.629033 3.119474 1.738049 37 1 0 0.479258 4.454188 1.640987 38 6 0 2.560558 2.107680 -0.632505 39 1 0 2.921743 2.385228 0.360805 40 7 0 -6.220611 -3.723747 -0.833334 41 1 0 -5.808595 -4.401195 -1.467291 42 1 0 -6.369064 -4.201783 0.049580 43 1 0 -7.137905 -3.498131 -1.204696 44 1 0 -5.006111 -2.245879 -0.716532 45 1 0 3.182493 2.651704 -1.353555 46 6 0 2.755338 0.592391 -0.834646 47 1 0 2.111918 0.059832 -0.126774 48 1 0 2.404260 0.327853 -1.842104 49 6 0 4.178185 0.116791 -0.676937 50 6 0 5.154752 0.620940 -1.701186 51 1 0 5.375871 1.683178 -1.550860 52 1 0 6.102692 0.083441 -1.689840 53 1 0 4.732346 0.525401 -2.706886 54 6 0 4.486828 -0.714131 0.331733 55 1 0 3.689131 -1.028154 1.002237 56 6 0 5.820147 -1.288914 0.644803 57 1 0 6.083423 -1.142518 1.693005 58 1 0 6.621249 -0.893589 0.024537 59 17 0 5.825707 -3.088610 0.402523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2839400 0.0916498 0.0757199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.9462499547 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000014 0.000034 0.000013 Rot= 1.000000 -0.000014 0.000004 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95183512 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93786638D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85465479D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000917606 0.000473280 0.000236436 2 6 -0.000416716 -0.000149748 -0.000216607 3 6 -0.000202893 -0.000105352 -0.000103106 4 6 0.000109919 -0.000098842 0.000022184 5 6 0.000220384 -0.000141912 -0.000112220 6 6 0.000409934 0.000130309 -0.000012186 7 1 -0.000011722 -0.000009907 -0.000011344 8 1 0.000011833 -0.000005353 -0.000006932 9 1 0.000021405 -0.000003058 0.000018089 10 1 0.000014553 -0.000021817 -0.000013114 11 1 0.000001623 -0.000015313 0.000012287 12 1 0.000026357 0.000001340 0.000001111 13 6 0.000911644 0.002823165 0.000064121 14 1 -0.000336076 0.000608968 0.001403004 15 1 0.001671329 -0.000129500 -0.000329918 16 1 -0.000840613 -0.002384152 -0.000664876 17 6 0.000528680 0.000111007 0.000237567 18 1 0.000048096 -0.000042162 0.000029444 19 1 0.000017997 0.000014443 -0.000006637 20 1 -0.000024818 -0.000005419 -0.000007658 21 6 -0.000268714 0.000027834 -0.000176127 22 1 0.000033129 0.000046001 0.000013150 23 1 -0.000038095 0.000015931 0.000002395 24 1 0.000022219 0.000001758 0.000011245 25 6 -0.000365984 -0.000165600 -0.000250671 26 1 -0.000035550 -0.000001616 -0.000023180 27 1 -0.000014455 -0.000010722 0.000006210 28 6 -0.000252676 -0.000226517 -0.000167892 29 1 -0.000008121 -0.000009280 -0.000010546 30 1 -0.000013634 -0.000010074 -0.000008167 31 6 -0.000202562 -0.000182679 0.000026437 32 1 -0.000006425 -0.000010008 -0.000000816 33 6 -0.000274656 -0.000185810 -0.000043691 34 6 -0.000364540 -0.000066055 -0.000083316 35 1 -0.000052178 -0.000012385 0.000030345 36 1 0.000013114 -0.000020983 0.000006708 37 1 -0.000011169 0.000022976 -0.000011072 38 6 -0.000189324 -0.000088472 0.000103936 39 1 -0.000010048 -0.000003156 0.000009699 40 7 -0.000605839 -0.000132236 -0.000072112 41 1 -0.000018349 -0.000015812 -0.000015877 42 1 -0.000036836 -0.000040950 0.000047296 43 1 -0.000033550 -0.000014740 0.000000383 44 1 -0.000140339 -0.000093737 0.000031734 45 1 -0.000007095 0.000001598 0.000004136 46 6 -0.000064334 -0.000058320 0.000001870 47 1 -0.000003678 -0.000008273 0.000000597 48 1 -0.000001392 -0.000001507 -0.000001163 49 6 -0.000040767 0.000013253 0.000012698 50 6 -0.000059904 0.000082699 0.000032531 51 1 -0.000005237 0.000007125 0.000000716 52 1 0.000001440 0.000005177 0.000003089 53 1 -0.000001061 0.000000772 0.000000586 54 6 -0.000018662 -0.000003260 -0.000008043 55 1 -0.000000785 -0.000002053 -0.000000749 56 6 -0.000006721 0.000020558 -0.000013915 57 1 -0.000000072 0.000001786 -0.000000592 58 1 -0.000000212 0.000001459 -0.000001000 59 17 0.000004541 0.000065341 0.000003526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002823165 RMS 0.000371351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14834 NET REACTION COORDINATE UP TO THIS POINT = 4.29967 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.688585 -0.295133 -0.278496 2 6 0 -2.138733 1.058629 -0.082961 3 6 0 -1.966392 0.003387 0.753030 4 6 0 -1.755294 -1.372874 0.194793 5 6 0 -3.053150 -2.206284 0.201547 6 6 0 -4.092204 -1.545346 -0.691063 7 1 0 -2.057338 0.854512 -1.151688 8 1 0 -1.376280 -1.317758 -0.829774 9 1 0 -1.002763 -1.903426 0.788370 10 1 0 -2.844917 -3.209397 -0.179277 11 1 0 -3.427808 -2.336626 1.220931 12 1 0 -3.752539 -1.494121 -1.729290 13 6 0 -5.211686 0.637120 -1.306360 14 1 0 -4.884175 0.392635 -2.314863 15 1 0 -6.308634 0.622810 -1.266906 16 1 0 -4.929767 1.666098 -1.070436 17 6 0 -5.183586 -0.087225 1.102698 18 1 0 -5.241040 0.972629 1.356886 19 1 0 -6.216831 -0.467382 1.122502 20 1 0 -4.621093 -0.624728 1.862055 21 6 0 -1.923509 0.112507 2.249361 22 1 0 -0.880564 0.113683 2.583316 23 1 0 -2.394218 1.015107 2.636737 24 1 0 -2.392476 -0.751322 2.728791 25 6 0 -2.254368 2.506812 0.271830 26 1 0 -3.216589 2.900514 -0.088488 27 1 0 -2.249342 2.654656 1.353852 28 6 0 -1.144367 3.360754 -0.388864 29 1 0 -1.223934 3.258695 -1.476419 30 1 0 -1.362580 4.410781 -0.157699 31 6 0 1.129238 2.505091 -0.837071 32 1 0 0.756748 2.328869 -1.847675 33 6 0 0.265169 3.030315 0.046161 34 6 0 0.602673 3.378592 1.468970 35 1 0 -0.063600 2.873551 2.177429 36 1 0 1.624980 3.116522 1.739212 37 1 0 0.478619 4.454321 1.638766 38 6 0 2.559002 2.106955 -0.631649 39 1 0 2.919316 2.384131 0.362091 40 7 0 -6.225066 -3.725195 -0.833572 41 1 0 -5.813869 -4.402163 -1.468647 42 1 0 -6.374077 -4.205068 0.048411 43 1 0 -7.142601 -3.499364 -1.204397 44 1 0 -5.004684 -2.243233 -0.715808 45 1 0 3.180969 2.651868 -1.351986 46 6 0 2.754799 0.591901 -0.834630 47 1 0 2.111502 0.058486 -0.127253 48 1 0 2.404123 0.327721 -1.842329 49 6 0 4.177860 0.116918 -0.676843 50 6 0 5.154274 0.621659 -1.700936 51 1 0 5.374397 1.684146 -1.550800 52 1 0 6.102700 0.085030 -1.689193 53 1 0 4.732207 0.525524 -2.706727 54 6 0 4.486689 -0.714134 0.331660 55 1 0 3.689025 -1.028599 1.002001 56 6 0 5.820117 -1.288703 0.644685 57 1 0 6.083477 -1.142153 1.692845 58 1 0 6.621108 -0.893344 0.024293 59 17 0 5.825758 -3.088396 0.402552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2840290 0.0916925 0.0757498 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.3700458569 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000005 -0.000002 -0.000017 Rot= 1.000000 -0.000007 0.000007 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95195735 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93401279D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85756898D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001109226 0.000429344 0.000388318 2 6 -0.000430553 -0.000188293 -0.000242343 3 6 -0.000209505 -0.000137443 -0.000091487 4 6 0.000180901 -0.000104189 0.000059125 5 6 0.000217823 -0.000166116 -0.000116855 6 6 0.000164898 0.000177176 0.000043359 7 1 0.000004670 0.000003019 0.000011482 8 1 -0.000000100 0.000003770 0.000007610 9 1 -0.000017271 0.000008607 -0.000011917 10 1 -0.000002834 0.000015044 -0.000006360 11 1 0.000002924 -0.000000172 -0.000014104 12 1 -0.000005748 -0.000000571 -0.000008345 13 6 0.001400721 -0.000273909 0.000307289 14 1 0.000254664 -0.000080268 -0.000424680 15 1 -0.000353288 -0.000153190 -0.000087447 16 1 0.000108251 0.001295866 0.000585295 17 6 0.000533000 0.000071279 0.000227363 18 1 0.000022071 -0.000023749 -0.000018941 19 1 0.000001695 0.000061714 -0.000000986 20 1 -0.000002349 -0.000029730 -0.000019523 21 6 -0.000338692 0.000131255 -0.000616748 22 1 0.000611143 0.000033578 0.000138631 23 1 -0.000274836 0.000459563 0.000119757 24 1 -0.000227966 -0.000535161 0.000204360 25 6 -0.000440090 -0.000148295 -0.000294021 26 1 0.000026343 -0.000007109 0.000006729 27 1 -0.000002514 0.000007263 -0.000004779 28 6 -0.000280258 -0.000248414 -0.000192595 29 1 0.000001535 -0.000003787 0.000007404 30 1 0.000000949 0.000002203 -0.000001665 31 6 -0.000223822 -0.000202066 0.000028856 32 1 0.000001128 -0.000000550 0.000003115 33 6 -0.000312682 -0.000203840 -0.000047343 34 6 -0.000424303 -0.000062706 -0.000013157 35 1 0.000031328 0.000035554 -0.000043273 36 1 -0.000039832 0.000005652 0.000003389 37 1 0.000017720 -0.000042115 -0.000003831 38 6 -0.000208228 -0.000099955 0.000121670 39 1 -0.000001554 -0.000002339 -0.000001491 40 7 -0.000719169 -0.000231349 -0.000015680 41 1 0.000004074 0.000017550 0.000002851 42 1 0.000015403 0.000025984 -0.000025788 43 1 0.000014708 0.000018903 0.000006443 44 1 -0.000012188 0.000003186 -0.000002958 45 1 0.000002002 0.000000596 0.000004419 46 6 -0.000073646 -0.000066299 0.000002828 47 1 0.000002574 0.000002843 -0.000003807 48 1 0.000001824 0.000001969 0.000000327 49 6 -0.000044449 0.000014272 0.000013639 50 6 -0.000063161 0.000097625 0.000034831 51 1 -0.000004003 -0.000002479 -0.000000550 52 1 -0.000000391 0.000005507 0.000002123 53 1 0.000002716 -0.000001090 0.000001979 54 6 -0.000020842 -0.000005250 -0.000010738 55 1 0.000000149 -0.000000602 -0.000000746 56 6 -0.000006051 0.000021379 -0.000017316 57 1 0.000000041 -0.000000253 0.000000580 58 1 -0.000000475 0.000000015 0.000000648 59 17 0.000006319 0.000070576 0.000005053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400721 RMS 0.000240082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14596 NET REACTION COORDINATE UP TO THIS POINT = 4.44563 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.681835 -0.292024 -0.276566 2 6 0 -2.141570 1.057493 -0.084318 3 6 0 -1.967776 0.002559 0.752414 4 6 0 -1.754361 -1.373477 0.194960 5 6 0 -3.051877 -2.207252 0.200874 6 6 0 -4.090759 -1.544793 -0.690891 7 1 0 -2.058922 0.853159 -1.152838 8 1 0 -1.374585 -1.318289 -0.829284 9 1 0 -1.001985 -1.902949 0.789543 10 1 0 -2.843678 -3.209929 -0.180981 11 1 0 -3.426619 -2.338542 1.220078 12 1 0 -3.750753 -1.493399 -1.728953 13 6 0 -5.203115 0.641479 -1.304193 14 1 0 -4.856588 0.411492 -2.311568 15 1 0 -6.302559 0.603313 -1.281171 16 1 0 -4.948092 1.678716 -1.049986 17 6 0 -5.180205 -0.086467 1.103977 18 1 0 -5.234426 0.972622 1.361183 19 1 0 -6.214609 -0.463027 1.120189 20 1 0 -4.621381 -0.628348 1.863062 21 6 0 -1.924922 0.113023 2.248559 22 1 0 -0.879164 0.125477 2.581558 23 1 0 -2.405428 1.013082 2.635393 24 1 0 -2.385223 -0.757663 2.729081 25 6 0 -2.256871 2.505800 0.270264 26 1 0 -3.218537 2.899949 -0.090580 27 1 0 -2.252033 2.653800 1.352253 28 6 0 -1.146094 3.359252 -0.390000 29 1 0 -1.225062 3.257064 -1.477554 30 1 0 -1.364347 4.409333 -0.159096 31 6 0 1.127857 2.503829 -0.836887 32 1 0 0.755857 2.327355 -1.847622 33 6 0 0.263243 3.028988 0.045875 34 6 0 0.600312 3.378136 1.468594 35 1 0 -0.066965 2.874857 2.177069 36 1 0 1.621995 3.114949 1.739722 37 1 0 0.477839 4.454086 1.637340 38 6 0 2.557747 2.106343 -0.631003 39 1 0 2.917603 2.383316 0.362950 40 7 0 -6.228437 -3.725806 -0.833536 41 1 0 -5.816927 -4.401945 -1.469241 42 1 0 -6.377160 -4.206368 0.048015 43 1 0 -7.145990 -3.499776 -1.204072 44 1 0 -5.003931 -2.240772 -0.714902 45 1 0 3.179713 2.651865 -1.350886 46 6 0 2.754340 0.591486 -0.834600 47 1 0 2.111177 0.057480 -0.127562 48 1 0 2.403966 0.327590 -1.842473 49 6 0 4.177568 0.116984 -0.676785 50 6 0 5.153881 0.622159 -1.700755 51 1 0 5.373379 1.684780 -1.550723 52 1 0 6.102618 0.086101 -1.688732 53 1 0 4.732103 0.525630 -2.706623 54 6 0 4.486551 -0.714184 0.331573 55 1 0 3.688925 -1.028964 1.001812 56 6 0 5.820058 -1.288607 0.644566 57 1 0 6.083452 -1.141968 1.692709 58 1 0 6.620993 -0.893218 0.024124 59 17 0 5.825739 -3.088287 0.402538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2841143 0.0917272 0.0757754 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.6399601815 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000014 0.000038 0.000013 Rot= 1.000000 -0.000011 0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95206307 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92846852D+02 **** Warning!!: The smallest alpha delta epsilon is 0.86080126D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001042473 0.000611238 0.000252915 2 6 -0.000451116 -0.000178382 -0.000214406 3 6 -0.000175519 -0.000105419 -0.000123644 4 6 0.000137472 -0.000096990 0.000013368 5 6 0.000241302 -0.000179994 -0.000133611 6 6 0.000078141 -0.000122679 0.000017938 7 1 -0.000012056 -0.000005393 -0.000005635 8 1 0.000009954 -0.000004520 -0.000004588 9 1 0.000015060 -0.000002643 0.000016574 10 1 0.000005007 -0.000006120 -0.000009191 11 1 -0.000001520 -0.000009224 0.000005809 12 1 0.000003146 -0.000003026 -0.000017638 13 6 0.001011690 0.002658356 0.000645025 14 1 -0.000062971 0.000424343 0.000698741 15 1 0.001068774 -0.000151925 -0.000267690 16 1 -0.000601240 -0.002078539 -0.000595107 17 6 0.000673902 0.000030406 0.000241062 18 1 0.000037022 0.000067925 0.000051388 19 1 -0.000074545 -0.000002319 -0.000004722 20 1 -0.000040640 -0.000000955 -0.000027399 21 6 -0.000071030 0.000056277 0.000613041 22 1 -0.000937870 0.000019513 -0.000241036 23 1 0.000326173 -0.000708581 -0.000176995 24 1 0.000406117 0.000755878 -0.000329812 25 6 -0.000403533 -0.000189062 -0.000262477 26 1 -0.000022658 -0.000002323 -0.000018041 27 1 -0.000009323 -0.000005264 0.000008228 28 6 -0.000280038 -0.000253864 -0.000175747 29 1 -0.000003735 -0.000007788 -0.000006516 30 1 -0.000006197 -0.000004198 -0.000006474 31 6 -0.000222154 -0.000202430 0.000027887 32 1 -0.000004452 -0.000006999 -0.000000406 33 6 -0.000298029 -0.000202764 -0.000048129 34 6 -0.000400040 -0.000076155 -0.000096280 35 1 -0.000048990 -0.000015027 0.000031681 36 1 0.000025247 -0.000020187 0.000009540 37 1 -0.000006249 0.000038196 -0.000003987 38 6 -0.000208328 -0.000097542 0.000116634 39 1 -0.000006354 -0.000002602 0.000006008 40 7 -0.000670329 -0.000141700 -0.000045658 41 1 -0.000016765 0.000003292 -0.000000162 42 1 -0.000007502 -0.000013156 0.000015711 43 1 -0.000003467 -0.000006031 0.000000562 44 1 0.000172637 0.000103906 0.000008018 45 1 -0.000002479 0.000001787 0.000002878 46 6 -0.000068971 -0.000064299 0.000000983 47 1 -0.000003162 -0.000005313 0.000000433 48 1 -0.000000734 -0.000000961 -0.000001505 49 6 -0.000043071 0.000013887 0.000013078 50 6 -0.000064121 0.000095304 0.000038824 51 1 -0.000004515 0.000004712 0.000000465 52 1 0.000002596 0.000002904 0.000002376 53 1 -0.000000962 -0.000001004 -0.000001259 54 6 -0.000020399 -0.000004827 -0.000009352 55 1 -0.000001018 -0.000001803 -0.000000506 56 6 -0.000007563 0.000022650 -0.000013905 57 1 -0.000000403 -0.000000193 -0.000000635 58 1 -0.000000515 -0.000000395 -0.000000892 59 17 0.000007849 0.000072018 0.000004237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658356 RMS 0.000354714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14883 NET REACTION COORDINATE UP TO THIS POINT = 4.59447 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.674056 -0.287947 -0.274116 2 6 0 -2.144948 1.056192 -0.086070 3 6 0 -1.969200 0.001793 0.751539 4 6 0 -1.753217 -1.374163 0.195102 5 6 0 -3.050197 -2.208547 0.200024 6 6 0 -4.089215 -1.544569 -0.690737 7 1 0 -2.061085 0.851511 -1.154406 8 1 0 -1.372447 -1.319047 -0.828770 9 1 0 -1.000914 -1.902274 0.791011 10 1 0 -2.841999 -3.210746 -0.183013 11 1 0 -3.425041 -2.341048 1.219070 12 1 0 -3.748804 -1.492529 -1.728653 13 6 0 -5.193394 0.647932 -1.300721 14 1 0 -4.833384 0.427865 -2.305134 15 1 0 -6.291668 0.594063 -1.291889 16 1 0 -4.953614 1.682606 -1.041553 17 6 0 -5.175821 -0.085652 1.105784 18 1 0 -5.228308 0.972753 1.366995 19 1 0 -6.211385 -0.460018 1.117299 20 1 0 -4.621192 -0.631980 1.864708 21 6 0 -1.926684 0.113604 2.247498 22 1 0 -0.883135 0.125707 2.580033 23 1 0 -2.406113 1.012191 2.634166 24 1 0 -2.386326 -0.754853 2.727990 25 6 0 -2.259974 2.504510 0.268311 26 1 0 -3.221101 2.899185 -0.093220 27 1 0 -2.255574 2.652511 1.350309 28 6 0 -1.148229 3.357394 -0.391349 29 1 0 -1.226450 3.255123 -1.478947 30 1 0 -1.366540 4.407538 -0.160763 31 6 0 1.126173 2.502303 -0.836685 32 1 0 0.754742 2.325496 -1.847577 33 6 0 0.260906 3.027378 0.045519 34 6 0 0.597408 3.377555 1.468136 35 1 0 -0.071209 2.876243 2.176838 36 1 0 1.618528 3.112992 1.740262 37 1 0 0.476674 4.453972 1.635564 38 6 0 2.556218 2.105625 -0.630227 39 1 0 2.915511 2.382385 0.363990 40 7 0 -6.232633 -3.727120 -0.833742 41 1 0 -5.821311 -4.402782 -1.470035 42 1 0 -6.381268 -4.208602 0.047306 43 1 0 -7.150272 -3.501077 -1.203964 44 1 0 -5.001495 -2.237740 -0.714311 45 1 0 3.178156 2.651874 -1.349603 46 6 0 2.753800 0.590994 -0.834548 47 1 0 2.110797 0.056258 -0.127897 48 1 0 2.403777 0.327397 -1.842622 49 6 0 4.177242 0.117112 -0.676682 50 6 0 5.153432 0.622823 -1.700503 51 1 0 5.372280 1.685588 -1.550563 52 1 0 6.102489 0.087330 -1.688232 53 1 0 4.731929 0.525883 -2.706453 54 6 0 4.486412 -0.714190 0.331506 55 1 0 3.688823 -1.029367 1.001609 56 6 0 5.820020 -1.288412 0.644469 57 1 0 6.083457 -1.141673 1.692587 58 1 0 6.620877 -0.892999 0.023944 59 17 0 5.825794 -3.088075 0.402566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2842099 0.0917685 0.0758051 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.0568882641 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000014 -0.000006 -0.000025 Rot= 1.000000 -0.000008 0.000007 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95219426 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94292426D+02 **** Warning!!: The smallest alpha delta epsilon is 0.86311327D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106783 0.000383750 0.000375188 2 6 -0.000472585 -0.000174192 -0.000246161 3 6 -0.000226807 -0.000138931 -0.000096480 4 6 0.000158281 -0.000096082 0.000025401 5 6 0.000207703 -0.000141417 -0.000122239 6 6 0.000397559 0.000325241 0.000044048 7 1 -0.000009819 -0.000007597 0.000000116 8 1 0.000011751 -0.000001612 0.000003601 9 1 -0.000000767 0.000008849 0.000002921 10 1 0.000013484 -0.000003340 -0.000016332 11 1 0.000010339 -0.000015711 -0.000006600 12 1 0.000016475 0.000007354 -0.000001671 13 6 0.001174893 0.000180014 -0.000241579 14 1 -0.000050988 0.000151417 0.000374931 15 1 0.000544929 -0.000101794 -0.000147762 16 1 -0.000166963 0.000629624 0.000372072 17 6 0.000505905 0.000163769 0.000258795 18 1 0.000048739 -0.000076279 0.000009018 19 1 0.000075372 0.000064258 -0.000012973 20 1 -0.000014838 -0.000023813 -0.000009824 21 6 -0.000377764 0.000065453 -0.000527936 22 1 0.000489251 0.000056425 0.000120815 23 1 -0.000198114 0.000321894 0.000069806 24 1 -0.000154998 -0.000380468 0.000163328 25 6 -0.000426210 -0.000143441 -0.000258987 26 1 -0.000002423 -0.000007720 -0.000009107 27 1 -0.000022044 -0.000005354 -0.000006547 28 6 -0.000279898 -0.000247707 -0.000176136 29 1 -0.000008219 -0.000013404 -0.000003150 30 1 -0.000014303 -0.000009952 -0.000009549 31 6 -0.000225387 -0.000204397 0.000027492 32 1 -0.000006365 -0.000011709 0.000001938 33 6 -0.000308772 -0.000211911 -0.000043081 34 6 -0.000390567 -0.000073263 -0.000061829 35 1 -0.000027298 0.000003729 0.000000031 36 1 -0.000010144 -0.000012176 0.000006162 37 1 -0.000008657 -0.000000667 -0.000010904 38 6 -0.000206684 -0.000097459 0.000103837 39 1 -0.000012412 -0.000005248 0.000006572 40 7 -0.000668235 -0.000152647 -0.000032288 41 1 -0.000012841 -0.000005918 -0.000012021 42 1 -0.000022797 -0.000014026 0.000015059 43 1 -0.000022281 -0.000006479 0.000003070 44 1 -0.000192206 -0.000111847 0.000021416 45 1 -0.000007869 0.000000938 0.000007473 46 6 -0.000074007 -0.000066282 0.000008027 47 1 -0.000000885 -0.000005915 -0.000002597 48 1 -0.000000310 -0.000000814 -0.000000339 49 6 -0.000045378 0.000014453 0.000014704 50 6 -0.000063250 0.000086216 0.000034261 51 1 -0.000006377 0.000005733 0.000002083 52 1 0.000000782 0.000007504 0.000003257 53 1 -0.000000809 0.000002395 0.000001726 54 6 -0.000021369 -0.000003966 -0.000008814 55 1 -0.000000348 -0.000002427 -0.000001326 56 6 -0.000007588 0.000021449 -0.000013989 57 1 0.000000211 0.000002298 0.000000023 58 1 -0.000000690 0.000002130 -0.000000361 59 17 0.000007809 0.000071072 0.000003409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174893 RMS 0.000208157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14676 NET REACTION COORDINATE UP TO THIS POINT = 4.74122 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.666057 -0.284324 -0.271934 2 6 0 -2.148427 1.054879 -0.087658 3 6 0 -1.970850 0.000846 0.750731 4 6 0 -1.752115 -1.374861 0.195186 5 6 0 -3.048608 -2.209769 0.199205 6 6 0 -4.087189 -1.543836 -0.690561 7 1 0 -2.063336 0.849933 -1.155784 8 1 0 -1.370442 -1.319711 -0.828329 9 1 0 -0.999872 -1.901593 0.792327 10 1 0 -2.840358 -3.211473 -0.185067 11 1 0 -3.423495 -2.343430 1.218092 12 1 0 -3.746535 -1.491679 -1.728343 13 6 0 -5.183536 0.653228 -1.298220 14 1 0 -4.812212 0.444807 -2.299362 15 1 0 -6.280181 0.580735 -1.301735 16 1 0 -4.967879 1.693054 -1.025940 17 6 0 -5.171596 -0.084646 1.107316 18 1 0 -5.221371 0.972806 1.372079 19 1 0 -6.208141 -0.455978 1.114565 20 1 0 -4.621075 -0.635424 1.866078 21 6 0 -1.928375 0.114033 2.246448 22 1 0 -0.883241 0.133736 2.578265 23 1 0 -2.413584 1.010886 2.632442 24 1 0 -2.382123 -0.758135 2.728254 25 6 0 -2.263029 2.503321 0.266545 26 1 0 -3.223550 2.898546 -0.095648 27 1 0 -2.259014 2.651374 1.348541 28 6 0 -1.150313 3.355576 -0.392594 29 1 0 -1.227878 3.253109 -1.480202 30 1 0 -1.368711 4.405785 -0.162382 31 6 0 1.124505 2.500796 -0.836484 32 1 0 0.753581 2.323606 -1.847497 33 6 0 0.258632 3.025789 0.045204 34 6 0 0.594633 3.376972 1.467707 35 1 0 -0.075082 2.877353 2.176568 36 1 0 1.615260 3.111385 1.740737 37 1 0 0.475235 4.453720 1.633915 38 6 0 2.554710 2.104917 -0.629508 39 1 0 2.913446 2.381486 0.364964 40 7 0 -6.236611 -3.727838 -0.833722 41 1 0 -5.824821 -4.402727 -1.470566 42 1 0 -6.385074 -4.210275 0.046867 43 1 0 -7.154429 -3.502267 -1.203770 44 1 0 -5.001050 -2.235029 -0.713139 45 1 0 3.176604 2.651872 -1.348398 46 6 0 2.753250 0.590503 -0.834480 47 1 0 2.110423 0.055079 -0.128188 48 1 0 2.403562 0.327169 -1.842736 49 6 0 4.176896 0.117208 -0.676579 50 6 0 5.152971 0.623431 -1.700256 51 1 0 5.371235 1.686320 -1.550315 52 1 0 6.102326 0.088469 -1.687790 53 1 0 4.731711 0.526220 -2.706279 54 6 0 4.486247 -0.714223 0.331443 55 1 0 3.688703 -1.029774 1.001425 56 6 0 5.819952 -1.288257 0.644372 57 1 0 6.083432 -1.141410 1.692467 58 1 0 6.620736 -0.892794 0.023783 59 17 0 5.825796 -3.087909 0.402574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2843145 0.0918099 0.0758357 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.4275588751 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000023 0.000031 0.000019 Rot= 1.000000 -0.000010 0.000002 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95231679 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95440895D+02 **** Warning!!: The smallest alpha delta epsilon is 0.86794716D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117959 0.000665933 0.000299470 2 6 -0.000466851 -0.000183049 -0.000200856 3 6 -0.000189414 -0.000112550 -0.000123159 4 6 0.000165369 -0.000103617 0.000019701 5 6 0.000252686 -0.000164982 -0.000126406 6 6 -0.000045693 -0.000106691 0.000025131 7 1 -0.000018095 -0.000010931 -0.000010822 8 1 0.000015472 -0.000004717 0.000003217 9 1 0.000008505 0.000009066 0.000007518 10 1 0.000007256 0.000000217 -0.000016475 11 1 0.000008120 -0.000016284 -0.000011356 12 1 0.000013608 -0.000005915 -0.000021775 13 6 0.001191622 0.002223168 0.001589612 14 1 0.000523955 0.000203985 -0.000437150 15 1 -0.000073633 -0.000256976 -0.000232880 16 1 -0.000214106 -0.001428700 -0.000414839 17 6 0.000610222 0.000086216 0.000208147 18 1 0.000060399 0.000021112 0.000041708 19 1 0.000020132 0.000039125 -0.000016561 20 1 -0.000017339 -0.000015407 -0.000013597 21 6 -0.000088984 0.000052009 0.000131567 22 1 -0.000376180 0.000020709 -0.000117549 23 1 0.000052039 -0.000218438 -0.000056788 24 1 0.000149074 0.000246196 -0.000123050 25 6 -0.000419861 -0.000179540 -0.000240278 26 1 -0.000020700 -0.000010405 -0.000022471 27 1 -0.000023851 -0.000007556 -0.000011843 28 6 -0.000289350 -0.000257596 -0.000166239 29 1 -0.000010631 -0.000016343 -0.000008942 30 1 -0.000014889 -0.000012394 -0.000012694 31 6 -0.000229988 -0.000207722 0.000027909 32 1 -0.000009186 -0.000014612 0.000000913 33 6 -0.000310754 -0.000217057 -0.000043865 34 6 -0.000389859 -0.000084098 -0.000061569 35 1 -0.000029135 0.000005365 -0.000001918 36 1 -0.000019363 -0.000011531 0.000004789 37 1 -0.000011627 0.000004303 -0.000010120 38 6 -0.000208601 -0.000097520 0.000101246 39 1 -0.000015729 -0.000007196 0.000006270 40 7 -0.000653743 -0.000151270 -0.000009170 41 1 -0.000029177 0.000010583 0.000004417 42 1 -0.000017253 0.000001153 -0.000013527 43 1 -0.000017566 -0.000004541 0.000001549 44 1 0.000245344 0.000184284 -0.000000758 45 1 -0.000011148 0.000000006 0.000009134 46 6 -0.000073538 -0.000067020 0.000009131 47 1 -0.000002952 -0.000008317 -0.000002472 48 1 -0.000001786 -0.000001806 -0.000001113 49 6 -0.000045614 0.000014247 0.000015170 50 6 -0.000061954 0.000089321 0.000037947 51 1 -0.000008322 0.000004778 0.000002246 52 1 -0.000001113 0.000008216 0.000003197 53 1 -0.000002081 0.000002362 0.000000359 54 6 -0.000020996 -0.000003763 -0.000007360 55 1 -0.000001184 -0.000003234 -0.000001400 56 6 -0.000007601 0.000023230 -0.000012315 57 1 -0.000000484 0.000001212 -0.000001134 58 1 -0.000001416 0.000000848 -0.000001343 59 17 0.000009987 0.000074131 0.000003446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223168 RMS 0.000303894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14984 NET REACTION COORDINATE UP TO THIS POINT = 4.89107 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.659049 -0.280572 -0.269437 2 6 0 -2.151677 1.053661 -0.089166 3 6 0 -1.972185 0.000037 0.749943 4 6 0 -1.750966 -1.375479 0.195232 5 6 0 -3.047052 -2.210721 0.198278 6 6 0 -4.085898 -1.543239 -0.690332 7 1 0 -2.065399 0.848459 -1.157124 8 1 0 -1.368364 -1.320267 -0.827917 9 1 0 -0.998805 -1.900936 0.793534 10 1 0 -2.838943 -3.211937 -0.187287 11 1 0 -3.421959 -2.345653 1.217007 12 1 0 -3.745123 -1.490916 -1.728105 13 6 0 -5.175043 0.658633 -1.294921 14 1 0 -4.780541 0.464091 -2.294541 15 1 0 -6.272643 0.564192 -1.320024 16 1 0 -4.976842 1.694922 -1.015667 17 6 0 -5.167605 -0.083688 1.108998 18 1 0 -5.214095 0.973033 1.377141 19 1 0 -6.205448 -0.451159 1.112234 20 1 0 -4.621310 -0.639157 1.867438 21 6 0 -1.929834 0.114496 2.245472 22 1 0 -0.885140 0.139193 2.576365 23 1 0 -2.419173 1.008914 2.631268 24 1 0 -2.378939 -0.759351 2.727526 25 6 0 -2.265909 2.502145 0.264912 26 1 0 -3.225895 2.897798 -0.097946 27 1 0 -2.262253 2.650197 1.346900 28 6 0 -1.152287 3.353796 -0.393755 29 1 0 -1.229264 3.251107 -1.481381 30 1 0 -1.370785 4.404069 -0.163951 31 6 0 1.122933 2.499352 -0.836318 32 1 0 0.752451 2.321751 -1.847427 33 6 0 0.256498 3.024271 0.044889 34 6 0 0.592029 3.376394 1.467281 35 1 0 -0.078459 2.878065 2.176262 36 1 0 1.612272 3.110194 1.741054 37 1 0 0.473517 4.453369 1.632479 38 6 0 2.553293 2.104240 -0.628870 39 1 0 2.911490 2.380632 0.365839 40 7 0 -6.240326 -3.728679 -0.833799 41 1 0 -5.828206 -4.402974 -1.470977 42 1 0 -6.388607 -4.211726 0.046426 43 1 0 -7.158264 -3.503562 -1.203743 44 1 0 -4.999047 -2.231405 -0.712274 45 1 0 3.175115 2.651850 -1.347319 46 6 0 2.752751 0.590029 -0.834423 47 1 0 2.110088 0.053957 -0.128463 48 1 0 2.403364 0.326912 -1.842842 49 6 0 4.176594 0.117299 -0.676482 50 6 0 5.152555 0.624009 -1.700022 51 1 0 5.370300 1.686996 -1.550049 52 1 0 6.102159 0.089501 -1.687417 53 1 0 4.731491 0.526589 -2.706109 54 6 0 4.486116 -0.714250 0.331386 55 1 0 3.688608 -1.030171 1.001241 56 6 0 5.819914 -1.288103 0.644280 57 1 0 6.083431 -1.141161 1.692353 58 1 0 6.620620 -0.892600 0.023618 59 17 0 5.825843 -3.087737 0.402581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2844183 0.0918472 0.0758640 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.8007505389 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000045 -0.000014 -0.000057 Rot= 1.000000 -0.000006 0.000011 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95243083 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96852864D+02 **** Warning!!: The smallest alpha delta epsilon is 0.87012437D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001075559 0.000350755 0.000323234 2 6 -0.000500278 -0.000189538 -0.000233688 3 6 -0.000201683 -0.000125010 -0.000111985 4 6 0.000160360 -0.000065285 -0.000011782 5 6 0.000180750 -0.000180447 -0.000138233 6 6 0.000452569 0.000210151 0.000068934 7 1 -0.000019312 -0.000012171 -0.000006890 8 1 0.000017422 -0.000005127 0.000003336 9 1 0.000005834 -0.000001146 0.000014756 10 1 0.000017586 -0.000000810 -0.000016404 11 1 0.000018679 -0.000022481 -0.000007541 12 1 0.000008938 0.000039749 0.000009935 13 6 0.000990527 -0.000959717 -0.002212406 14 1 -0.000823704 0.000335058 0.001933930 15 1 0.001768274 0.000145471 -0.000089437 16 1 -0.000332391 0.001473170 0.000667418 17 6 0.000674184 0.000164043 0.000315331 18 1 0.000049551 0.000024268 0.000075628 19 1 -0.000033088 0.000022571 -0.000031808 20 1 -0.000029628 -0.000025367 -0.000008438 21 6 -0.000301478 0.000072203 -0.000138947 22 1 -0.000003889 0.000058678 0.000001679 23 1 0.000010988 -0.000071558 -0.000030300 24 1 0.000031935 0.000016573 -0.000003311 25 6 -0.000444134 -0.000154716 -0.000245568 26 1 -0.000010717 0.000001498 -0.000012546 27 1 -0.000030556 -0.000008507 -0.000011049 28 6 -0.000295882 -0.000265691 -0.000167589 29 1 -0.000010105 -0.000017390 -0.000008416 30 1 -0.000016689 -0.000012474 -0.000013222 31 6 -0.000237069 -0.000217141 0.000024303 32 1 -0.000008856 -0.000015350 0.000000803 33 6 -0.000317214 -0.000222875 -0.000042880 34 6 -0.000396182 -0.000089688 -0.000078075 35 1 -0.000045805 -0.000004281 0.000013261 36 1 -0.000005360 -0.000017880 0.000007866 37 1 -0.000016077 0.000021801 -0.000010245 38 6 -0.000216448 -0.000100897 0.000100247 39 1 -0.000015620 -0.000006313 0.000008076 40 7 -0.000659780 -0.000112325 -0.000008931 41 1 -0.000024482 -0.000016521 -0.000013455 42 1 -0.000032438 -0.000023484 0.000008105 43 1 -0.000031149 -0.000010628 0.000000466 44 1 -0.000167223 -0.000117510 0.000020627 45 1 -0.000009433 0.000001698 0.000008397 46 6 -0.000077366 -0.000071116 0.000008072 47 1 -0.000002653 -0.000008876 -0.000001848 48 1 -0.000000707 -0.000001834 -0.000001173 49 6 -0.000047885 0.000013528 0.000016343 50 6 -0.000067439 0.000089625 0.000037745 51 1 -0.000007676 0.000007195 0.000002475 52 1 0.000000838 0.000008794 0.000003448 53 1 -0.000001727 0.000002845 0.000001348 54 6 -0.000022924 -0.000004616 -0.000006739 55 1 -0.000000606 -0.000003196 -0.000001397 56 6 -0.000008487 0.000022922 -0.000013004 57 1 0.000000500 0.000002444 -0.000000453 58 1 -0.000000725 0.000002078 -0.000001080 59 17 0.000010369 0.000074846 0.000003081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212406 RMS 0.000349291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14833 NET REACTION COORDINATE UP TO THIS POINT = 5.03940 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.651531 -0.277049 -0.267566 2 6 0 -2.154776 1.052519 -0.090556 3 6 0 -1.973476 -0.000694 0.749270 4 6 0 -1.749960 -1.376011 0.195425 5 6 0 -3.045558 -2.211996 0.197482 6 6 0 -4.084239 -1.542848 -0.690033 7 1 0 -2.068080 0.846870 -1.158350 8 1 0 -1.366038 -1.321034 -0.827243 9 1 0 -0.998019 -1.900158 0.795229 10 1 0 -2.836942 -3.212448 -0.189886 11 1 0 -3.420159 -2.348893 1.216062 12 1 0 -3.742712 -1.489606 -1.727544 13 6 0 -5.164952 0.663350 -1.293504 14 1 0 -4.765292 0.479305 -2.286058 15 1 0 -6.256513 0.554582 -1.327192 16 1 0 -4.993955 1.707568 -0.999037 17 6 0 -5.163545 -0.082691 1.110534 18 1 0 -5.205830 0.972892 1.384262 19 1 0 -6.202891 -0.446176 1.108691 20 1 0 -4.622444 -0.644329 1.868334 21 6 0 -1.931471 0.114970 2.244554 22 1 0 -0.887135 0.143406 2.575135 23 1 0 -2.423196 1.007862 2.629723 24 1 0 -2.377688 -0.759467 2.727143 25 6 0 -2.268812 2.501082 0.263269 26 1 0 -3.228140 2.896946 -0.101094 27 1 0 -2.266594 2.649221 1.345225 28 6 0 -1.154191 3.352076 -0.394853 29 1 0 -1.230692 3.248602 -1.482465 30 1 0 -1.373124 4.402423 -0.165960 31 6 0 1.121383 2.497968 -0.836158 32 1 0 0.751127 2.319539 -1.847221 33 6 0 0.254484 3.022915 0.044605 34 6 0 0.589321 3.375920 1.466921 35 1 0 -0.083390 2.879879 2.175689 36 1 0 1.608710 3.107819 1.742242 37 1 0 0.472526 4.453421 1.630574 38 6 0 2.551853 2.103571 -0.628163 39 1 0 2.909121 2.379567 0.366997 40 7 0 -6.244183 -3.729611 -0.833724 41 1 0 -5.832946 -4.403692 -1.471758 42 1 0 -6.392980 -4.214041 0.045759 43 1 0 -7.162366 -3.504392 -1.203186 44 1 0 -4.997774 -2.229271 -0.711215 45 1 0 3.173699 2.652040 -1.345896 46 6 0 2.752227 0.589567 -0.834423 47 1 0 2.109675 0.052714 -0.128921 48 1 0 2.403205 0.326729 -1.843050 49 6 0 4.176256 0.117371 -0.676411 50 6 0 5.152063 0.624633 -1.699811 51 1 0 5.368852 1.687849 -1.549902 52 1 0 6.102130 0.090970 -1.686896 53 1 0 4.731261 0.526796 -2.705969 54 6 0 4.485945 -0.714291 0.331310 55 1 0 3.688466 -1.030646 1.000998 56 6 0 5.819842 -1.287957 0.644142 57 1 0 6.083464 -1.140867 1.692169 58 1 0 6.620426 -0.892406 0.023345 59 17 0 5.825829 -3.087590 0.402557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2845005 0.0918870 0.0758925 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.1638722086 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000070 0.000035 0.000053 Rot= 1.000000 -0.000013 -0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95254076 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97419514D+02 **** Warning!!: The smallest alpha delta epsilon is 0.87474701D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001222299 0.000760622 0.000388752 2 6 -0.000519001 -0.000207178 -0.000204585 3 6 -0.000254012 -0.000105819 -0.000150496 4 6 0.000210902 -0.000155078 0.000059051 5 6 0.000366509 -0.000185222 -0.000174004 6 6 0.000297613 0.000113478 -0.000024065 7 1 0.000011267 0.000007503 -0.000006488 8 1 -0.000008054 0.000005466 0.000007356 9 1 -0.000010048 0.000006921 -0.000016149 10 1 -0.000011558 0.000018754 0.000000189 11 1 -0.000006846 0.000004349 -0.000019849 12 1 -0.000014481 -0.000052677 0.000006002 13 6 0.001644446 0.004066153 0.003779005 14 1 0.001218351 0.000151721 -0.001736691 15 1 -0.001372974 -0.000552026 -0.000333121 16 1 -0.000077153 -0.002930109 -0.001091999 17 6 0.000659250 0.000106433 0.000232614 18 1 0.000046413 -0.000063896 -0.000051686 19 1 0.000016712 0.000090822 0.000001978 20 1 -0.000036545 -0.000001686 -0.000082579 21 6 -0.000285822 0.000112710 -0.000333632 22 1 0.000224231 0.000040632 0.000053137 23 1 -0.000121161 0.000159097 0.000037458 24 1 -0.000066285 -0.000232989 0.000100283 25 6 -0.000525805 -0.000203687 -0.000305325 26 1 0.000019451 -0.000015989 0.000000412 27 1 0.000009677 0.000008761 -0.000005541 28 6 -0.000332730 -0.000313266 -0.000204575 29 1 0.000006626 0.000001951 0.000008254 30 1 0.000011112 0.000008100 0.000000566 31 6 -0.000267683 -0.000247416 0.000032152 32 1 0.000004286 0.000005123 0.000002079 33 6 -0.000355472 -0.000238233 -0.000054300 34 6 -0.000496618 -0.000081775 -0.000011215 35 1 0.000047963 0.000042847 -0.000050376 36 1 -0.000046177 0.000010692 0.000002260 37 1 0.000027208 -0.000039462 0.000003174 38 6 -0.000248447 -0.000122182 0.000138916 39 1 0.000004161 -0.000000541 -0.000005432 40 7 -0.000789248 -0.000204615 0.000010493 41 1 0.000004242 0.000005740 0.000001574 42 1 0.000013797 0.000019143 -0.000027822 43 1 0.000012736 0.000022926 0.000007527 44 1 -0.000014461 0.000029705 -0.000022993 45 1 0.000007319 0.000000765 0.000002625 46 6 -0.000084287 -0.000081942 -0.000001783 47 1 0.000002466 0.000006146 -0.000003402 48 1 0.000002657 0.000003394 -0.000000520 49 6 -0.000052039 0.000012724 0.000016920 50 6 -0.000074439 0.000123256 0.000048238 51 1 -0.000003197 -0.000006009 -0.000002578 52 1 -0.000000837 0.000004370 0.000001508 53 1 0.000003778 -0.000003548 0.000000821 54 6 -0.000025434 -0.000009934 -0.000010300 55 1 0.000000134 0.000000703 -0.000000249 56 6 -0.000007642 0.000025680 -0.000018074 57 1 -0.000000099 -0.000001603 0.000000272 58 1 -0.000000419 -0.000001411 0.000000667 59 17 0.000013364 0.000081606 0.000005544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004066153 RMS 0.000563175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14488 NET REACTION COORDINATE UP TO THIS POINT = 5.18428 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.646254 -0.274473 -0.265578 2 6 0 -2.157194 1.051512 -0.091742 3 6 0 -1.974571 -0.001403 0.748623 4 6 0 -1.748921 -1.376580 0.195520 5 6 0 -3.044114 -2.212812 0.196520 6 6 0 -4.082837 -1.542058 -0.690055 7 1 0 -2.069623 0.845598 -1.159434 8 1 0 -1.363988 -1.321567 -0.826738 9 1 0 -0.997174 -1.899597 0.796452 10 1 0 -2.835425 -3.212642 -0.192391 11 1 0 -3.418717 -2.351348 1.214855 12 1 0 -3.741623 -1.489471 -1.727599 13 6 0 -5.159635 0.668683 -1.289081 14 1 0 -4.731209 0.502537 -2.281861 15 1 0 -6.253370 0.532948 -1.348102 16 1 0 -5.005477 1.705251 -0.990554 17 6 0 -5.160441 -0.082339 1.111702 18 1 0 -5.195777 0.972274 1.389223 19 1 0 -6.202030 -0.438161 1.105761 20 1 0 -4.624897 -0.650670 1.868523 21 6 0 -1.932661 0.115422 2.243766 22 1 0 -0.887211 0.152551 2.573585 23 1 0 -2.431219 1.005847 2.628143 24 1 0 -2.372202 -0.762986 2.727435 25 6 0 -2.271104 2.500181 0.261727 26 1 0 -3.229827 2.896050 -0.103879 27 1 0 -2.269859 2.648612 1.343615 28 6 0 -1.155639 3.350599 -0.395962 29 1 0 -1.231637 3.246517 -1.483554 30 1 0 -1.374793 4.401051 -0.167827 31 6 0 1.120237 2.496769 -0.836106 32 1 0 0.750250 2.317755 -1.847171 33 6 0 0.252905 3.021751 0.044232 34 6 0 0.587159 3.375569 1.466484 35 1 0 -0.087562 2.881958 2.174943 36 1 0 1.605552 3.105473 1.743314 37 1 0 0.472525 4.453483 1.628813 38 6 0 2.550797 2.102965 -0.627622 39 1 0 2.907316 2.378627 0.367891 40 7 0 -6.247050 -3.730134 -0.833777 41 1 0 -5.836629 -4.403880 -1.472688 42 1 0 -6.396011 -4.215566 0.045121 43 1 0 -7.165415 -3.504388 -1.202555 44 1 0 -4.997515 -2.226709 -0.710422 45 1 0 3.172727 2.652142 -1.344711 46 6 0 2.751925 0.589148 -0.834484 47 1 0 2.109403 0.051691 -0.129411 48 1 0 2.403262 0.326600 -1.843316 49 6 0 4.176093 0.117385 -0.676345 50 6 0 5.151796 0.625098 -1.699608 51 1 0 5.367575 1.688551 -1.549935 52 1 0 6.102330 0.092311 -1.686262 53 1 0 4.731335 0.526644 -2.705853 54 6 0 4.485890 -0.714354 0.331276 55 1 0 3.688408 -1.031045 1.000806 56 6 0 5.819863 -1.287852 0.644109 57 1 0 6.083541 -1.140628 1.692100 58 1 0 6.620350 -0.892291 0.023198 59 17 0 5.825923 -3.087483 0.402671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2845903 0.0919135 0.0759124 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.4219448553 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000040 -0.000029 -0.000094 Rot= 1.000000 -0.000004 0.000014 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95264285 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98132059D+02 **** Warning!!: The smallest alpha delta epsilon is 0.87694394D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001224189 0.000627441 0.000497205 2 6 -0.000577186 -0.000235568 -0.000273683 3 6 -0.000206072 -0.000167540 -0.000102346 4 6 0.000219467 -0.000065733 0.000026502 5 6 0.000254077 -0.000220656 -0.000237892 6 6 0.000031083 -0.000097155 0.000048041 7 1 0.000019981 0.000009214 0.000022049 8 1 -0.000006465 0.000004931 -0.000005172 9 1 -0.000002175 -0.000014015 -0.000001745 10 1 -0.000018320 0.000016447 0.000001360 11 1 -0.000005637 0.000020557 -0.000000639 12 1 -0.000027419 0.000056355 -0.000044464 13 6 0.001003072 -0.002048316 -0.003708632 14 1 -0.001524961 0.000268662 0.002911479 15 1 0.002627631 0.000424517 -0.000120271 16 1 -0.000435415 0.002196635 0.001072987 17 6 0.000916474 -0.000021196 0.000463780 18 1 0.000006879 0.000077283 0.000017739 19 1 -0.000189642 0.000032233 0.000028366 20 1 -0.000083166 -0.000005408 -0.000052503 21 6 -0.000158221 0.000107255 0.000181641 22 1 -0.000456985 -0.000001786 -0.000118639 23 1 0.000127463 -0.000316498 -0.000051639 24 1 0.000201944 0.000341848 -0.000157499 25 6 -0.000566655 -0.000181101 -0.000342928 26 1 0.000026078 0.000014153 0.000022590 27 1 0.000025454 0.000010265 0.000012341 28 6 -0.000348109 -0.000339881 -0.000218754 29 1 0.000013574 0.000013591 0.000007568 30 1 0.000017214 0.000012359 0.000009984 31 6 -0.000281241 -0.000267684 0.000035882 32 1 0.000011282 0.000014096 -0.000000605 33 6 -0.000368755 -0.000248861 -0.000051111 34 6 -0.000538422 -0.000068823 -0.000042704 35 1 0.000034412 0.000025787 -0.000016421 36 1 -0.000007815 0.000003579 0.000000193 37 1 0.000035200 -0.000023318 0.000004963 38 6 -0.000270459 -0.000131802 0.000167540 39 1 0.000016109 0.000005498 -0.000004682 40 7 -0.000858816 -0.000182702 -0.000000322 41 1 0.000023020 0.000015116 0.000002181 42 1 0.000041411 0.000022111 -0.000010222 43 1 0.000038532 0.000028554 0.000002404 44 1 0.000228999 0.000130078 0.000005058 45 1 0.000014127 0.000001466 -0.000006715 46 6 -0.000086536 -0.000085721 -0.000016643 47 1 0.000002991 0.000007508 0.000001103 48 1 0.000004652 0.000003479 0.000000395 49 6 -0.000053146 0.000012478 0.000016601 50 6 -0.000088231 0.000139443 0.000050307 51 1 0.000003790 -0.000005426 -0.000004592 52 1 0.000003524 -0.000001792 0.000002014 53 1 0.000007740 -0.000007351 0.000001574 54 6 -0.000029078 -0.000012851 -0.000013009 55 1 0.000001207 0.000002322 0.000001327 56 6 -0.000009602 0.000025682 -0.000023148 57 1 0.000000639 -0.000001811 0.000002603 58 1 0.000002259 -0.000001353 0.000002722 59 17 0.000014059 0.000083403 0.000006484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708632 RMS 0.000532356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14270 NET REACTION COORDINATE UP TO THIS POINT = 5.32698 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.639423 -0.270802 -0.263292 2 6 0 -2.160251 1.050434 -0.092959 3 6 0 -1.975852 -0.002063 0.748149 4 6 0 -1.747892 -1.377026 0.195689 5 6 0 -3.042717 -2.213730 0.195636 6 6 0 -4.081716 -1.541728 -0.689710 7 1 0 -2.071023 0.844329 -1.160449 8 1 0 -1.362153 -1.321786 -0.826235 9 1 0 -0.996272 -1.899126 0.797542 10 1 0 -2.834234 -3.213118 -0.194301 11 1 0 -3.417354 -2.353169 1.213810 12 1 0 -3.740370 -1.487967 -1.727249 13 6 0 -5.149466 0.671778 -1.289088 14 1 0 -4.713615 0.515331 -2.272428 15 1 0 -6.236302 0.522576 -1.361672 16 1 0 -5.022088 1.714778 -0.975514 17 6 0 -5.156689 -0.081300 1.113581 18 1 0 -5.186222 0.972465 1.395619 19 1 0 -6.200825 -0.430247 1.103089 20 1 0 -4.627155 -0.656554 1.869430 21 6 0 -1.934133 0.116017 2.243114 22 1 0 -0.889554 0.158192 2.572049 23 1 0 -2.436783 1.003501 2.627570 24 1 0 -2.368771 -0.763837 2.726944 25 6 0 -2.273868 2.499208 0.260308 26 1 0 -3.232043 2.895698 -0.105620 27 1 0 -2.272465 2.647711 1.342160 28 6 0 -1.157516 3.349034 -0.396927 29 1 0 -1.232787 3.245089 -1.484574 30 1 0 -1.376477 4.399566 -0.168928 31 6 0 1.118718 2.495467 -0.835757 32 1 0 0.749363 2.316433 -1.847050 33 6 0 0.250821 3.020350 0.044122 34 6 0 0.584691 3.375126 1.466251 35 1 0 -0.091223 2.883779 2.174953 36 1 0 1.602368 3.103348 1.743891 37 1 0 0.472455 4.453448 1.627360 38 6 0 2.549416 2.102339 -0.626849 39 1 0 2.905682 2.377802 0.368799 40 7 0 -6.250755 -3.730934 -0.833605 41 1 0 -5.840650 -4.404052 -1.473357 42 1 0 -6.399161 -4.217156 0.044846 43 1 0 -7.169171 -3.504620 -1.201725 44 1 0 -4.995109 -2.223604 -0.709485 45 1 0 3.171304 2.652099 -1.343564 46 6 0 2.751371 0.588739 -0.834474 47 1 0 2.108990 0.050616 -0.129783 48 1 0 2.403073 0.326562 -1.843521 49 6 0 4.175715 0.117504 -0.676308 50 6 0 5.151299 0.625711 -1.699438 51 1 0 5.366340 1.689342 -1.550087 52 1 0 6.102222 0.093612 -1.685619 53 1 0 4.731294 0.526519 -2.705800 54 6 0 4.485699 -0.714393 0.331125 55 1 0 3.688289 -1.031413 1.000584 56 6 0 5.819765 -1.287742 0.643891 57 1 0 6.083491 -1.140477 1.691872 58 1 0 6.620224 -0.892161 0.022957 59 17 0 5.825862 -3.087351 0.402507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2846663 0.0919512 0.0759411 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.7829503488 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000011 0.000051 0.000036 Rot= 1.000000 -0.000011 0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95279198 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10055992D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88044680D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001317674 0.000410240 0.000272474 2 6 -0.000550296 -0.000210811 -0.000276487 3 6 -0.000259288 -0.000144924 -0.000128366 4 6 0.000199320 -0.000106864 0.000005289 5 6 0.000315910 -0.000161279 -0.000228300 6 6 0.000636667 0.000421985 0.000053296 7 1 -0.000015020 0.000005697 0.000030693 8 1 0.000001923 0.000003522 -0.000007461 9 1 0.000002122 0.000002569 0.000005643 10 1 0.000016613 -0.000017567 -0.000005614 11 1 -0.000007684 -0.000007550 0.000023126 12 1 0.000009013 -0.000029552 0.000006992 13 6 0.001180870 0.003225363 0.002755396 14 1 0.000818374 0.000192045 -0.001055685 15 1 -0.000295864 -0.000359059 -0.000185347 16 1 -0.000169432 -0.002090814 -0.000898912 17 6 0.000726366 0.000215230 0.000219549 18 1 0.000039183 -0.000039471 0.000030350 19 1 -0.000025401 0.000056427 -0.000005338 20 1 -0.000068344 0.000025159 -0.000077534 21 6 -0.000418393 0.000065364 -0.000216435 22 1 0.000117361 0.000053679 0.000041362 23 1 -0.000002136 -0.000002762 -0.000003762 24 1 0.000012746 -0.000038030 0.000023046 25 6 -0.000495617 -0.000202275 -0.000320579 26 1 -0.000017456 -0.000002245 -0.000004993 27 1 -0.000003370 -0.000002259 0.000033543 28 6 -0.000334601 -0.000310717 -0.000220117 29 1 -0.000004829 -0.000002831 0.000010680 30 1 -0.000008178 0.000004054 0.000004409 31 6 -0.000268864 -0.000249260 0.000043085 32 1 -0.000004563 -0.000002042 0.000005426 33 6 -0.000370372 -0.000260983 -0.000052775 34 6 -0.000471458 -0.000067115 -0.000089118 35 1 -0.000027374 -0.000002197 0.000020541 36 1 0.000025256 -0.000014702 0.000012542 37 1 0.000002301 -0.000004661 -0.000008184 38 6 -0.000250587 -0.000127588 0.000134017 39 1 -0.000001776 0.000001194 0.000008458 40 7 -0.000789357 -0.000155674 -0.000045946 41 1 -0.000003457 0.000009236 0.000002742 42 1 -0.000005383 -0.000013268 0.000027011 43 1 -0.000003173 -0.000002928 0.000007791 44 1 -0.000316515 -0.000217660 0.000012620 45 1 -0.000000541 0.000003661 -0.000001006 46 6 -0.000083926 -0.000083200 -0.000002596 47 1 -0.000001129 -0.000000595 -0.000000660 48 1 -0.000002155 0.000001215 0.000001060 49 6 -0.000050485 0.000017583 0.000016878 50 6 -0.000067785 0.000108337 0.000047066 51 1 -0.000005044 0.000003971 -0.000000144 52 1 0.000000276 0.000003491 0.000002481 53 1 -0.000000207 0.000000338 0.000001655 54 6 -0.000022861 -0.000006371 -0.000013216 55 1 -0.000001894 -0.000000938 -0.000000992 56 6 -0.000008264 0.000024486 -0.000013012 57 1 -0.000002069 -0.000000646 -0.000001009 58 1 -0.000001612 0.000001093 -0.000000605 59 17 0.000014785 0.000082901 0.000004975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225363 RMS 0.000432136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14101 NET REACTION COORDINATE UP TO THIS POINT = 5.46799 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.632075 -0.267749 -0.261158 2 6 0 -2.163618 1.049100 -0.094542 3 6 0 -1.977356 -0.002973 0.747276 4 6 0 -1.746613 -1.377676 0.195550 5 6 0 -3.040921 -2.214898 0.194520 6 6 0 -4.079479 -1.540903 -0.689757 7 1 0 -2.073285 0.842763 -1.161778 8 1 0 -1.360075 -1.322172 -0.826045 9 1 0 -0.995028 -1.898497 0.798520 10 1 0 -2.832449 -3.213923 -0.196343 11 1 0 -3.415688 -2.355165 1.212594 12 1 0 -3.738778 -1.487571 -1.727443 13 6 0 -5.141945 0.677991 -1.284511 14 1 0 -4.687346 0.536341 -2.265848 15 1 0 -6.225760 0.508583 -1.374986 16 1 0 -5.032428 1.716051 -0.968135 17 6 0 -5.152585 -0.080343 1.114892 18 1 0 -5.176485 0.972450 1.401372 19 1 0 -6.199157 -0.422366 1.099430 20 1 0 -4.629537 -0.661940 1.870339 21 6 0 -1.935829 0.116340 2.242057 22 1 0 -0.890953 0.164786 2.570323 23 1 0 -2.442446 1.001584 2.626167 24 1 0 -2.365324 -0.765472 2.726910 25 6 0 -2.276826 2.497981 0.258543 26 1 0 -3.234577 2.895098 -0.107465 27 1 0 -2.275254 2.646380 1.340475 28 6 0 -1.159580 3.347193 -0.398247 29 1 0 -1.234268 3.243357 -1.485904 30 1 0 -1.378516 4.397763 -0.170285 31 6 0 1.117105 2.493897 -0.835625 32 1 0 0.748282 2.314648 -1.847067 33 6 0 0.248558 3.018670 0.043703 34 6 0 0.582036 3.374552 1.465687 35 1 0 -0.094964 2.885270 2.174797 36 1 0 1.599179 3.101540 1.744199 37 1 0 0.471545 4.453219 1.625456 38 6 0 2.547974 2.101581 -0.626215 39 1 0 2.903799 2.376949 0.369631 40 7 0 -6.254312 -3.731491 -0.833609 41 1 0 -5.844028 -4.403936 -1.473920 42 1 0 -6.402238 -4.218409 0.044561 43 1 0 -7.172959 -3.505344 -1.201222 44 1 0 -4.995302 -2.221398 -0.708443 45 1 0 3.169737 2.652010 -1.342550 46 6 0 2.750893 0.588200 -0.834459 47 1 0 2.108665 0.049439 -0.130109 48 1 0 2.402887 0.326298 -1.843673 49 6 0 4.175447 0.117579 -0.676207 50 6 0 5.150941 0.626282 -1.699170 51 1 0 5.365270 1.690078 -1.549981 52 1 0 6.102184 0.094782 -1.685036 53 1 0 4.731238 0.526631 -2.705614 54 6 0 4.485583 -0.714427 0.331087 55 1 0 3.688174 -1.031812 1.000380 56 6 0 5.819738 -1.287565 0.643886 57 1 0 6.083444 -1.140190 1.691850 58 1 0 6.620126 -0.891942 0.022890 59 17 0 5.825967 -3.087166 0.402668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2847863 0.0919883 0.0759690 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.1600977207 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000022 0.000012 -0.000042 Rot= 1.000000 -0.000007 0.000008 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95292643 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10209957D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88536316D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001283897 0.000744135 0.000556509 2 6 -0.000565074 -0.000215980 -0.000224504 3 6 -0.000224651 -0.000154975 -0.000113146 4 6 0.000219613 -0.000080399 0.000004557 5 6 0.000278855 -0.000146198 -0.000175238 6 6 -0.000231629 -0.000120744 0.000020654 7 1 -0.000007071 -0.000012209 -0.000019157 8 1 0.000014364 -0.000004859 0.000000372 9 1 0.000003536 0.000011434 0.000000263 10 1 0.000005832 0.000001519 -0.000022966 11 1 0.000011291 -0.000014572 -0.000006480 12 1 0.000016436 0.000019564 -0.000042437 13 6 0.001856112 -0.000547163 -0.001304080 14 1 -0.000536620 0.000085687 0.001032190 15 1 0.000503806 -0.000060404 -0.000208704 16 1 -0.000168765 0.001219950 0.000718455 17 6 0.000610931 0.000125748 0.000366701 18 1 0.000061163 -0.000085198 -0.000023845 19 1 0.000104586 0.000093400 0.000007090 20 1 -0.000051475 -0.000019080 -0.000036343 21 6 -0.000166997 0.000048254 -0.000145524 22 1 -0.000065941 0.000004294 -0.000036576 23 1 -0.000080271 0.000044084 0.000007417 24 1 0.000022294 -0.000008844 -0.000011595 25 6 -0.000487463 -0.000184318 -0.000240357 26 1 -0.000009613 -0.000005143 -0.000016515 27 1 -0.000020869 -0.000005100 -0.000008379 28 6 -0.000343309 -0.000291670 -0.000167097 29 1 -0.000006413 -0.000014899 -0.000009773 30 1 -0.000012003 -0.000008369 -0.000013151 31 6 -0.000275485 -0.000246697 0.000040745 32 1 -0.000005971 -0.000015791 -0.000001085 33 6 -0.000366941 -0.000260988 -0.000036135 34 6 -0.000449227 -0.000098531 -0.000075958 35 1 -0.000032046 -0.000004609 -0.000000552 36 1 0.000005940 -0.000015110 0.000007173 37 1 -0.000008746 0.000019819 -0.000012611 38 6 -0.000249790 -0.000115798 0.000121340 39 1 -0.000012893 -0.000005880 0.000002849 40 7 -0.000754325 -0.000102594 0.000003326 41 1 -0.000012095 0.000006552 -0.000007601 42 1 -0.000003489 0.000001313 0.000003781 43 1 0.000002728 -0.000006796 0.000001844 44 1 0.000392124 0.000278159 0.000008786 45 1 -0.000004102 0.000001324 0.000005236 46 6 -0.000088567 -0.000079389 0.000009344 47 1 0.000000546 -0.000005658 -0.000001920 48 1 0.000001738 -0.000003402 -0.000001319 49 6 -0.000054592 0.000017121 0.000015907 50 6 -0.000077795 0.000107551 0.000043590 51 1 -0.000004813 0.000003503 0.000003479 52 1 0.000005919 0.000004827 0.000002820 53 1 -0.000000054 0.000000957 0.000000268 54 6 -0.000027975 -0.000007058 -0.000011831 55 1 0.000000513 -0.000002497 -0.000000784 56 6 -0.000011901 0.000025053 -0.000016192 57 1 0.000001462 0.000003275 0.000002823 58 1 0.000000199 0.000001177 0.000001609 59 17 0.000015086 0.000082219 0.000002722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856112 RMS 0.000292182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14638 NET REACTION COORDINATE UP TO THIS POINT = 5.61436 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.624047 -0.263299 -0.258464 2 6 0 -2.167220 1.047872 -0.095893 3 6 0 -1.978835 -0.003851 0.746602 4 6 0 -1.745378 -1.378170 0.195480 5 6 0 -3.039237 -2.215787 0.193528 6 6 0 -4.078143 -1.540280 -0.689427 7 1 0 -2.075362 0.841399 -1.162955 8 1 0 -1.358114 -1.322410 -0.825813 9 1 0 -0.993781 -1.897782 0.799405 10 1 0 -2.830967 -3.214354 -0.198569 11 1 0 -3.413962 -2.357229 1.211503 12 1 0 -3.736975 -1.486050 -1.727081 13 6 0 -5.131965 0.682005 -1.283347 14 1 0 -4.667045 0.549773 -2.257552 15 1 0 -6.212740 0.492384 -1.390624 16 1 0 -5.047749 1.723361 -0.956639 17 6 0 -5.148256 -0.078821 1.116700 18 1 0 -5.168716 0.973057 1.406239 19 1 0 -6.196250 -0.416140 1.097212 20 1 0 -4.629928 -0.665246 1.871461 21 6 0 -1.937381 0.116708 2.241167 22 1 0 -0.892705 0.169345 2.568561 23 1 0 -2.447487 1.000176 2.624932 24 1 0 -2.362855 -0.766590 2.726578 25 6 0 -2.279913 2.496830 0.257173 26 1 0 -3.237117 2.894580 -0.109260 27 1 0 -2.278336 2.645214 1.339115 28 6 0 -1.161738 3.345375 -0.399203 29 1 0 -1.235778 3.241479 -1.486895 30 1 0 -1.380562 4.396043 -0.171536 31 6 0 1.115341 2.492347 -0.835318 32 1 0 0.747053 2.312790 -1.846909 33 6 0 0.246223 3.016992 0.043557 34 6 0 0.579434 3.373918 1.465356 35 1 0 -0.098057 2.885875 2.174766 36 1 0 1.596331 3.100414 1.744353 37 1 0 0.469919 4.452835 1.624041 38 6 0 2.546418 2.100882 -0.625530 39 1 0 2.901917 2.376165 0.370446 40 7 0 -6.258236 -3.732223 -0.833517 41 1 0 -5.847222 -4.403947 -1.474072 42 1 0 -6.405558 -4.219651 0.044419 43 1 0 -7.177032 -3.506930 -1.201057 44 1 0 -4.992347 -2.217133 -0.707443 45 1 0 3.168056 2.651914 -1.341552 46 6 0 2.750305 0.587714 -0.834354 47 1 0 2.108323 0.048316 -0.130272 48 1 0 2.402609 0.325989 -1.843718 49 6 0 4.175071 0.117696 -0.676115 50 6 0 5.150469 0.626886 -1.698933 51 1 0 5.364488 1.690717 -1.549634 52 1 0 6.101897 0.095692 -1.684717 53 1 0 4.730980 0.527119 -2.705450 54 6 0 4.485399 -0.714467 0.330986 55 1 0 3.688057 -1.032204 1.000194 56 6 0 5.819647 -1.287434 0.643749 57 1 0 6.083363 -1.139995 1.691715 58 1 0 6.620007 -0.891747 0.022759 59 17 0 5.825948 -3.087009 0.402553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2848924 0.0920289 0.0760006 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.5549722033 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000006 0.000008 -0.000009 Rot= 1.000000 -0.000006 0.000005 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95305676 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10442430D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88905990D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001248956 0.000474431 0.000291162 2 6 -0.000571637 -0.000197676 -0.000236384 3 6 -0.000231255 -0.000146577 -0.000111298 4 6 0.000203885 -0.000115399 -0.000013134 5 6 0.000275015 -0.000145205 -0.000185521 6 6 0.000690426 0.000545591 0.000048726 7 1 -0.000024453 -0.000012091 0.000000529 8 1 0.000021925 0.000000337 0.000004087 9 1 0.000011450 0.000014850 0.000011201 10 1 0.000021298 0.000002284 -0.000019892 11 1 0.000019432 -0.000024135 -0.000019958 12 1 0.000006713 -0.000022389 0.000036313 13 6 -0.000276326 0.001727346 0.001658846 14 1 0.000715665 0.000274044 -0.000767515 15 1 0.001359205 0.000128568 0.000085662 16 1 -0.000161130 -0.001340520 -0.000498683 17 6 0.000591992 0.000334563 0.000182263 18 1 0.000084413 -0.000009989 0.000101511 19 1 0.000120774 0.000048989 -0.000059632 20 1 -0.000002740 -0.000051304 0.000046058 21 6 -0.000350860 0.000057672 -0.000217271 22 1 0.000099518 0.000053267 0.000011904 23 1 -0.000034186 0.000008007 -0.000006479 24 1 -0.000015620 -0.000053751 0.000010272 25 6 -0.000491394 -0.000173863 -0.000234899 26 1 -0.000017265 -0.000013833 -0.000020183 27 1 -0.000039253 -0.000012654 -0.000018719 28 6 -0.000330884 -0.000297911 -0.000166592 29 1 -0.000018327 -0.000023715 -0.000006505 30 1 -0.000024782 -0.000020308 -0.000014749 31 6 -0.000267931 -0.000248211 0.000028708 32 1 -0.000015109 -0.000020676 0.000004760 33 6 -0.000353605 -0.000258515 -0.000040360 34 6 -0.000410293 -0.000102499 -0.000095561 35 1 -0.000059977 -0.000009819 0.000022538 36 1 -0.000007091 -0.000020317 0.000007869 37 1 -0.000026337 0.000023707 -0.000010327 38 6 -0.000240337 -0.000113021 0.000094944 39 1 -0.000022876 -0.000009226 0.000011409 40 7 -0.000696105 -0.000104729 0.000004773 41 1 -0.000032116 -0.000012068 -0.000010954 42 1 -0.000041607 -0.000020942 0.000006013 43 1 -0.000051854 -0.000021712 0.000000946 44 1 -0.000383536 -0.000235615 0.000008112 45 1 -0.000020531 -0.000000093 0.000013156 46 6 -0.000084165 -0.000079505 0.000013837 47 1 -0.000004847 -0.000012950 -0.000002383 48 1 -0.000004131 -0.000002138 -0.000000757 49 6 -0.000051244 0.000015554 0.000018780 50 6 -0.000066862 0.000089850 0.000045376 51 1 -0.000010262 0.000012898 0.000004442 52 1 -0.000001258 0.000009858 0.000004328 53 1 -0.000005730 0.000005568 -0.000001128 54 6 -0.000023957 -0.000003689 -0.000006610 55 1 -0.000001804 -0.000004706 -0.000002512 56 6 -0.000010010 0.000025613 -0.000007273 57 1 -0.000001498 0.000001204 -0.000003294 58 1 -0.000002036 0.000002392 -0.000002904 59 17 0.000016557 0.000085160 0.000002952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727346 RMS 0.000309141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14814 NET REACTION COORDINATE UP TO THIS POINT = 5.76251 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.616804 -0.260392 -0.256518 2 6 0 -2.170779 1.046510 -0.097333 3 6 0 -1.980257 -0.004735 0.745811 4 6 0 -1.743901 -1.378804 0.195494 5 6 0 -3.037295 -2.216752 0.192276 6 6 0 -4.075836 -1.539107 -0.689242 7 1 0 -2.078006 0.839710 -1.164193 8 1 0 -1.355399 -1.322806 -0.825319 9 1 0 -0.992381 -1.896909 0.800766 10 1 0 -2.828966 -3.214630 -0.201584 11 1 0 -3.411886 -2.359911 1.210058 12 1 0 -3.735806 -1.486077 -1.727119 13 6 0 -5.123783 0.686665 -1.279919 14 1 0 -4.641056 0.573082 -2.253479 15 1 0 -6.194411 0.488957 -1.399262 16 1 0 -5.053484 1.722491 -0.944903 17 6 0 -5.143789 -0.077378 1.118048 18 1 0 -5.157657 0.973169 1.412771 19 1 0 -6.193544 -0.407907 1.093715 20 1 0 -4.631756 -0.670711 1.872205 21 6 0 -1.939099 0.117024 2.240112 22 1 0 -0.894085 0.176014 2.566642 23 1 0 -2.453814 0.998161 2.623496 24 1 0 -2.359412 -0.768594 2.726150 25 6 0 -2.283167 2.495589 0.255496 26 1 0 -3.239733 2.893727 -0.111957 27 1 0 -2.282472 2.644014 1.337421 28 6 0 -1.163934 3.343340 -0.400398 29 1 0 -1.237498 3.238802 -1.488064 30 1 0 -1.383036 4.394093 -0.173495 31 6 0 1.113552 2.490672 -0.835186 32 1 0 0.745531 2.310326 -1.846740 33 6 0 0.243906 3.015325 0.043193 34 6 0 0.576560 3.373311 1.464851 35 1 0 -0.102281 2.886977 2.174285 36 1 0 1.592889 3.098797 1.744970 37 1 0 0.468094 4.452545 1.622236 38 6 0 2.544794 2.100089 -0.624880 39 1 0 2.899480 2.375117 0.371462 40 7 0 -6.262106 -3.732605 -0.833353 41 1 0 -5.850831 -4.403740 -1.474367 42 1 0 -6.409208 -4.220806 0.044214 43 1 0 -7.181316 -3.508176 -1.200558 44 1 0 -4.992928 -2.214110 -0.706083 45 1 0 3.166320 2.651961 -1.340312 46 6 0 2.749751 0.587150 -0.834325 47 1 0 2.107935 0.046987 -0.130650 48 1 0 2.402392 0.325644 -1.843868 49 6 0 4.174738 0.117769 -0.676007 50 6 0 5.150001 0.627530 -1.698659 51 1 0 5.363266 1.691527 -1.549294 52 1 0 6.101775 0.096981 -1.684258 53 1 0 4.730711 0.527552 -2.705244 54 6 0 4.485243 -0.714504 0.330946 55 1 0 3.687917 -1.032698 0.999961 56 6 0 5.819594 -1.287246 0.643691 57 1 0 6.083354 -1.139677 1.691619 58 1 0 6.619841 -0.891503 0.022586 59 17 0 5.826014 -3.086815 0.402640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2850266 0.0920702 0.0760328 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.0179895907 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000062 0.000056 -0.000010 Rot= 1.000000 -0.000013 0.000006 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95316137 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10492512D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89509659D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001473010 0.000470336 0.000369729 2 6 -0.000527633 -0.000237785 -0.000183010 3 6 -0.000195617 -0.000113979 -0.000156623 4 6 0.000250313 -0.000013930 -0.000024605 5 6 0.000245758 -0.000276837 -0.000187402 6 6 -0.000032423 -0.000249514 0.000127902 7 1 -0.000009842 -0.000007687 -0.000012974 8 1 0.000012444 -0.000004392 0.000010590 9 1 -0.000008967 -0.000007758 0.000005787 10 1 0.000013894 0.000011704 -0.000003444 11 1 0.000019133 -0.000016775 -0.000015353 12 1 0.000029150 0.000079034 -0.000081807 13 6 0.005488405 0.001164243 -0.001334133 14 1 -0.001116846 -0.000066601 0.002148076 15 1 -0.002961693 -0.000943682 -0.000805897 16 1 -0.000017943 0.001025365 0.000390200 17 6 0.000838732 0.000060900 0.000370488 18 1 0.000049687 -0.000007328 -0.000005621 19 1 -0.000070460 0.000067265 -0.000009713 20 1 -0.000086910 0.000038322 -0.000116077 21 6 -0.000202527 0.000052443 -0.000065659 22 1 -0.000139608 0.000020256 -0.000029052 23 1 0.000004705 -0.000079467 -0.000024785 24 1 0.000049386 0.000071879 -0.000027102 25 6 -0.000530794 -0.000223339 -0.000252014 26 1 -0.000009657 -0.000000314 -0.000018702 27 1 -0.000018827 -0.000000718 -0.000013713 28 6 -0.000364883 -0.000322401 -0.000178748 29 1 -0.000003036 -0.000010488 -0.000006208 30 1 -0.000004792 -0.000005200 -0.000011845 31 6 -0.000297857 -0.000269687 0.000037167 32 1 -0.000004008 -0.000009946 -0.000000705 33 6 -0.000379711 -0.000267779 -0.000042533 34 6 -0.000478732 -0.000111532 -0.000060768 35 1 -0.000015594 0.000008940 -0.000010899 36 1 -0.000017527 -0.000008939 0.000006115 37 1 -0.000003706 0.000013647 -0.000004495 38 6 -0.000267655 -0.000127168 0.000123523 39 1 -0.000010005 -0.000005401 -0.000000001 40 7 -0.000742304 -0.000065923 0.000012925 41 1 -0.000021726 -0.000006378 -0.000004461 42 1 -0.000008994 -0.000012826 0.000002868 43 1 0.000004474 0.000004984 0.000002427 44 1 0.000330694 0.000227233 0.000017934 45 1 -0.000001933 0.000001660 0.000006250 46 6 -0.000094417 -0.000089385 0.000007345 47 1 0.000000279 -0.000003098 -0.000003596 48 1 0.000001633 -0.000000621 -0.000001463 49 6 -0.000058482 0.000014442 0.000019348 50 6 -0.000080565 0.000119995 0.000050669 51 1 -0.000006415 -0.000000421 0.000000839 52 1 0.000001131 0.000007594 0.000002279 53 1 0.000000647 0.000000512 0.000001604 54 6 -0.000029255 -0.000009420 -0.000008889 55 1 0.000000125 -0.000001550 -0.000000827 56 6 -0.000011385 0.000027501 -0.000015662 57 1 0.000001433 0.000002426 0.000001595 58 1 -0.000000544 0.000000754 0.000000380 59 17 0.000018239 0.000086832 0.000002747 ------------------------------------------------------------------- Cartesian Forces: Max 0.005488405 RMS 0.000567848 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14750 NET REACTION COORDINATE UP TO THIS POINT = 5.91000 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.610239 -0.257010 -0.254177 2 6 0 -2.173267 1.045520 -0.098315 3 6 0 -1.981199 -0.005424 0.745310 4 6 0 -1.742970 -1.379133 0.195489 5 6 0 -3.036053 -2.217942 0.191385 6 6 0 -4.074841 -1.538840 -0.689019 7 1 0 -2.080113 0.838360 -1.165050 8 1 0 -1.353199 -1.323255 -0.824842 9 1 0 -0.991804 -1.896357 0.802030 10 1 0 -2.827025 -3.215027 -0.204138 11 1 0 -3.410163 -2.362853 1.209059 12 1 0 -3.734082 -1.484321 -1.726922 13 6 0 -5.114985 0.692702 -1.278089 14 1 0 -4.625502 0.581047 -2.239599 15 1 0 -6.191763 0.462504 -1.422474 16 1 0 -5.069864 1.730778 -0.939091 17 6 0 -5.140387 -0.076754 1.119516 18 1 0 -5.147776 0.972800 1.418786 19 1 0 -6.192720 -0.399450 1.089853 20 1 0 -4.635131 -0.676880 1.872899 21 6 0 -1.940337 0.117276 2.239459 22 1 0 -0.895595 0.181391 2.565548 23 1 0 -2.459005 0.996336 2.622304 24 1 0 -2.356671 -0.769826 2.725786 25 6 0 -2.285630 2.494634 0.254268 26 1 0 -3.241656 2.892735 -0.114667 27 1 0 -2.286281 2.643235 1.336142 28 6 0 -1.165588 3.341813 -0.401253 29 1 0 -1.238813 3.236422 -1.488897 30 1 0 -1.385082 4.392649 -0.175307 31 6 0 1.112173 2.489421 -0.835067 32 1 0 0.744256 2.308225 -1.846532 33 6 0 0.242183 3.014125 0.042965 34 6 0 0.574312 3.372875 1.464532 35 1 0 -0.106334 2.888334 2.173707 36 1 0 1.589946 3.096946 1.745931 37 1 0 0.467038 4.452508 1.620637 38 6 0 2.543529 2.099482 -0.624362 39 1 0 2.897406 2.374186 0.372353 40 7 0 -6.264976 -3.733059 -0.833192 41 1 0 -5.854338 -4.404014 -1.474818 42 1 0 -6.412210 -4.222225 0.043931 43 1 0 -7.184513 -3.508942 -1.199886 44 1 0 -4.991304 -2.211393 -0.705028 45 1 0 3.165031 2.652088 -1.339210 46 6 0 2.749290 0.586722 -0.834356 47 1 0 2.107575 0.045891 -0.131075 48 1 0 2.402261 0.325405 -1.844074 49 6 0 4.174436 0.117807 -0.675962 50 6 0 5.149572 0.628046 -1.698485 51 1 0 5.361993 1.692232 -1.549137 52 1 0 6.101750 0.098239 -1.683835 53 1 0 4.730498 0.527747 -2.705128 54 6 0 4.485080 -0.714558 0.330869 55 1 0 3.687775 -1.033128 0.999736 56 6 0 5.819519 -1.287124 0.643579 57 1 0 6.083356 -1.139410 1.691475 58 1 0 6.619659 -0.891321 0.022374 59 17 0 5.826015 -3.086693 0.402605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2851032 0.0921028 0.0760573 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.2654507343 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000107 -0.000083 -0.000053 Rot= 1.000000 0.000003 0.000008 -0.000010 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95322763 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10699595D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89795601D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001113266 0.001168439 0.000389976 2 6 -0.000610547 -0.000243024 -0.000230555 3 6 -0.000255913 -0.000148901 -0.000113401 4 6 0.000245448 -0.000223465 0.000059362 5 6 0.000483573 -0.000094377 -0.000297826 6 6 0.000224409 0.000262304 -0.000088920 7 1 0.000029231 0.000013237 -0.000000018 8 1 -0.000024504 0.000006252 0.000006773 9 1 -0.000010207 0.000011934 -0.000021841 10 1 -0.000035750 0.000020663 -0.000003777 11 1 -0.000020889 0.000001915 -0.000012087 12 1 -0.000030940 -0.000056446 0.000078105 13 6 -0.005207219 -0.001067283 0.002140536 14 1 0.001843609 0.000402134 -0.002549411 15 1 0.005697480 0.001649823 0.001162791 16 1 -0.000465105 -0.000771819 -0.000285151 17 6 0.000748156 0.000269512 0.000449233 18 1 0.000015968 -0.000136060 -0.000014878 19 1 0.000128832 0.000122366 0.000007800 20 1 -0.000091246 0.000020730 -0.000127370 21 6 -0.000278499 0.000136921 -0.000139523 22 1 -0.000074650 0.000012236 -0.000008949 23 1 0.000019032 -0.000074433 -0.000016832 24 1 0.000034576 -0.000005535 0.000018109 25 6 -0.000638734 -0.000193438 -0.000333222 26 1 0.000057214 -0.000005221 0.000024210 27 1 0.000017598 0.000012722 -0.000004964 28 6 -0.000391973 -0.000385353 -0.000215583 29 1 0.000014522 0.000010584 0.000014324 30 1 0.000019156 0.000016157 0.000007166 31 6 -0.000323479 -0.000308324 0.000032939 32 1 0.000011083 0.000014627 0.000004132 33 6 -0.000409374 -0.000276113 -0.000053381 34 6 -0.000585154 -0.000094061 -0.000010346 35 1 0.000069407 0.000048787 -0.000056415 36 1 -0.000048985 0.000015966 0.000001562 37 1 0.000039220 -0.000043715 0.000010733 38 6 -0.000304895 -0.000149039 0.000158667 39 1 0.000013433 0.000002865 -0.000007391 40 7 -0.000886181 -0.000166303 0.000051584 41 1 0.000006427 -0.000003362 0.000001255 42 1 0.000028396 0.000027585 -0.000048946 43 1 0.000025072 0.000021293 0.000008111 44 1 0.000052950 0.000003323 -0.000033133 45 1 0.000013073 0.000001208 0.000001150 46 6 -0.000099320 -0.000102019 -0.000009295 47 1 0.000003808 0.000010488 -0.000002129 48 1 0.000004166 0.000005991 0.000000385 49 6 -0.000059442 0.000012038 0.000021079 50 6 -0.000090023 0.000151231 0.000061092 51 1 0.000000081 -0.000009244 -0.000004785 52 1 -0.000002127 0.000003162 0.000001104 53 1 0.000006569 -0.000005981 0.000000296 54 6 -0.000032419 -0.000014363 -0.000010321 55 1 0.000000927 0.000001989 0.000000116 56 6 -0.000010095 0.000029727 -0.000018206 57 1 -0.000000586 -0.000003887 -0.000001123 58 1 0.000000652 -0.000002515 0.000000759 59 17 0.000020924 0.000096072 0.000006432 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697480 RMS 0.000705336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14227 NET REACTION COORDINATE UP TO THIS POINT = 6.05228 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.605418 -0.253882 -0.252775 2 6 0 -2.175290 1.044785 -0.099066 3 6 0 -1.981949 -0.005889 0.745000 4 6 0 -1.741893 -1.379480 0.195773 5 6 0 -3.034536 -2.218149 0.190360 6 6 0 -4.073652 -1.537590 -0.688738 7 1 0 -2.081422 0.837315 -1.165700 8 1 0 -1.350946 -1.323507 -0.824087 9 1 0 -0.990949 -1.895611 0.803416 10 1 0 -2.825540 -3.214441 -0.207437 11 1 0 -3.408475 -2.365839 1.207736 12 1 0 -3.732443 -1.482638 -1.726485 13 6 0 -5.112099 0.691771 -1.276901 14 1 0 -4.590867 0.605380 -2.237900 15 1 0 -6.169664 0.455493 -1.432944 16 1 0 -5.093242 1.730522 -0.927056 17 6 0 -5.137488 -0.075528 1.120685 18 1 0 -5.133912 0.972123 1.426380 19 1 0 -6.192617 -0.386492 1.086443 20 1 0 -4.640099 -0.685386 1.871692 21 6 0 -1.941427 0.117790 2.238954 22 1 0 -0.897259 0.188527 2.564559 23 1 0 -2.465442 0.993919 2.621152 24 1 0 -2.352379 -0.771376 2.725822 25 6 0 -2.287651 2.494030 0.253158 26 1 0 -3.242992 2.891849 -0.117653 27 1 0 -2.290058 2.642916 1.334928 28 6 0 -1.166758 3.340583 -0.401933 29 1 0 -1.239682 3.234170 -1.489535 30 1 0 -1.386700 4.391516 -0.177101 31 6 0 1.111195 2.488391 -0.834838 32 1 0 0.743297 2.306324 -1.846170 33 6 0 0.240927 3.013212 0.042870 34 6 0 0.572452 3.372629 1.464378 35 1 0 -0.110782 2.890822 2.172919 36 1 0 1.586795 3.094205 1.747598 37 1 0 0.467507 4.452682 1.619047 38 6 0 2.542604 2.098949 -0.623721 39 1 0 2.895549 2.373139 0.373455 40 7 0 -6.267805 -3.733378 -0.833069 41 1 0 -5.859189 -4.404513 -1.475779 42 1 0 -6.415407 -4.223770 0.043322 43 1 0 -7.187668 -3.508430 -1.198640 44 1 0 -4.988639 -2.208149 -0.704369 45 1 0 3.164149 2.652358 -1.337815 46 6 0 2.749057 0.586377 -0.834400 47 1 0 2.107336 0.044841 -0.131640 48 1 0 2.402375 0.325400 -1.844341 49 6 0 4.174324 0.117819 -0.675919 50 6 0 5.149323 0.628531 -1.698316 51 1 0 5.360523 1.693006 -1.549220 52 1 0 6.102040 0.099784 -1.683194 53 1 0 4.730585 0.527578 -2.705040 54 6 0 4.485064 -0.714675 0.330772 55 1 0 3.687747 -1.033637 0.999443 56 6 0 5.819565 -1.287141 0.643409 57 1 0 6.083509 -1.139320 1.691252 58 1 0 6.619577 -0.891318 0.022049 59 17 0 5.826057 -3.086699 0.402504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2851846 0.0921240 0.0760752 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.5552108728 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000087 0.000090 -0.000017 Rot= 1.000000 -0.000015 0.000009 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95331016 A.U. after 12 cycles NFock= 12 Conv=0.10D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10816590D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89991640D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001330157 0.000124831 0.001001850 2 6 -0.000673239 -0.000239634 -0.000278758 3 6 -0.000238718 -0.000214127 -0.000109098 4 6 0.000347704 -0.000044537 0.000049742 5 6 0.000358950 -0.000322513 -0.000372345 6 6 0.001290311 0.000559627 0.000046698 7 1 0.000050967 0.000031206 0.000037790 8 1 -0.000029525 0.000013755 -0.000003431 9 1 -0.000010361 -0.000027923 -0.000009425 10 1 -0.000031708 0.000063784 0.000031061 11 1 -0.000019259 0.000067332 -0.000013364 12 1 -0.000103669 -0.000057584 0.000045176 13 6 0.007429773 0.004926326 -0.002126999 14 1 -0.002993502 0.000347682 0.004103570 15 1 -0.003160014 -0.001387670 -0.001303406 16 1 0.000283202 -0.002500207 -0.000772910 17 6 0.001146458 0.000204674 0.000440195 18 1 -0.000023466 -0.000071355 -0.000058303 19 1 -0.000225332 0.000050223 0.000033465 20 1 -0.000145307 0.000066299 -0.000180108 21 6 -0.000491562 0.000143910 -0.000189483 22 1 0.000099672 0.000036170 0.000040434 23 1 0.000038098 -0.000033184 0.000017577 24 1 0.000017602 -0.000049473 0.000022818 25 6 -0.000730240 -0.000264220 -0.000437465 26 1 0.000037541 0.000001987 0.000035009 27 1 0.000070237 0.000027946 0.000032671 28 6 -0.000427364 -0.000448746 -0.000265168 29 1 0.000036595 0.000040226 0.000031384 30 1 0.000048612 0.000042922 0.000029008 31 6 -0.000360792 -0.000347661 0.000041808 32 1 0.000028709 0.000040766 0.000001035 33 6 -0.000436030 -0.000286093 -0.000066926 34 6 -0.000710805 -0.000081228 -0.000034498 35 1 0.000091364 0.000042881 -0.000033258 36 1 0.000012929 0.000017827 0.000006955 37 1 0.000075348 -0.000029455 0.000026772 38 6 -0.000357293 -0.000182301 0.000220919 39 1 0.000043387 0.000017271 -0.000013353 40 7 -0.001024784 -0.000214015 0.000035678 41 1 0.000062258 -0.000004801 -0.000015385 42 1 0.000069611 0.000037008 -0.000017302 43 1 0.000070056 0.000062344 0.000010000 44 1 -0.000640116 -0.000357857 -0.000046512 45 1 0.000045063 0.000008468 -0.000018689 46 6 -0.000106355 -0.000116385 -0.000038702 47 1 0.000009699 0.000026191 0.000003818 48 1 0.000010214 0.000011229 0.000002867 49 6 -0.000064266 0.000009455 0.000020727 50 6 -0.000118644 0.000193530 0.000068435 51 1 0.000012132 -0.000014955 -0.000009737 52 1 0.000011086 -0.000011134 0.000000494 53 1 0.000014045 -0.000015081 0.000001299 54 6 -0.000037846 -0.000022183 -0.000017315 55 1 0.000002802 0.000007195 0.000003669 56 6 -0.000013226 0.000031906 -0.000030838 57 1 0.000002482 -0.000006215 0.000005924 58 1 0.000003966 -0.000004805 0.000005147 59 17 0.000022391 0.000100373 0.000008783 ------------------------------------------------------------------- Cartesian Forces: Max 0.007429773 RMS 0.000898062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13698 NET REACTION COORDINATE UP TO THIS POINT = 6.18926 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.600169 -0.252225 -0.250284 2 6 0 -2.178043 1.043525 -0.100151 3 6 0 -1.983140 -0.006714 0.744524 4 6 0 -1.740614 -1.380051 0.195896 5 6 0 -3.032956 -2.219388 0.189220 6 6 0 -4.071586 -1.536925 -0.688479 7 1 0 -2.082196 0.835927 -1.166589 8 1 0 -1.348778 -1.323712 -0.823567 9 1 0 -0.989916 -1.895376 0.804512 10 1 0 -2.824040 -3.214961 -0.209931 11 1 0 -3.406879 -2.367836 1.206393 12 1 0 -3.732334 -1.482736 -1.726518 13 6 0 -5.101951 0.698972 -1.274895 14 1 0 -4.585655 0.615539 -2.225529 15 1 0 -6.160915 0.445215 -1.449016 16 1 0 -5.090116 1.728923 -0.924381 17 6 0 -5.133876 -0.074850 1.122284 18 1 0 -5.119468 0.971425 1.432820 19 1 0 -6.192967 -0.372728 1.083042 20 1 0 -4.645537 -0.694382 1.871809 21 6 0 -1.943079 0.118149 2.238344 22 1 0 -0.898293 0.197983 2.563201 23 1 0 -2.473812 0.990945 2.620333 24 1 0 -2.346637 -0.774842 2.726078 25 6 0 -2.290523 2.492900 0.251534 26 1 0 -3.245274 2.891208 -0.119813 27 1 0 -2.292929 2.642248 1.333255 28 6 0 -1.168688 3.338854 -0.403060 29 1 0 -1.240721 3.232561 -1.490689 30 1 0 -1.388280 4.389954 -0.178434 31 6 0 1.109613 2.486964 -0.834655 32 1 0 0.742384 2.304908 -1.846207 33 6 0 0.238814 3.011783 0.042569 34 6 0 0.569830 3.372208 1.463985 35 1 0 -0.115212 2.893419 2.172684 36 1 0 1.583169 3.091252 1.748549 37 1 0 0.468387 4.452862 1.617336 38 6 0 2.541160 2.098243 -0.623030 39 1 0 2.893775 2.372183 0.374342 40 7 0 -6.270977 -3.733938 -0.832914 41 1 0 -5.863516 -4.404681 -1.476851 42 1 0 -6.417697 -4.224897 0.043196 43 1 0 -7.191025 -3.507613 -1.197068 44 1 0 -4.990277 -2.206302 -0.703581 45 1 0 3.162863 2.652352 -1.336541 46 6 0 2.748504 0.585904 -0.834522 47 1 0 2.106883 0.043744 -0.132177 48 1 0 2.402294 0.325378 -1.844723 49 6 0 4.173941 0.117907 -0.675900 50 6 0 5.148814 0.629176 -1.698137 51 1 0 5.358929 1.693927 -1.549585 52 1 0 6.102120 0.101441 -1.682316 53 1 0 4.730707 0.527114 -2.705020 54 6 0 4.484861 -0.714691 0.330652 55 1 0 3.687608 -1.034018 0.999218 56 6 0 5.819476 -1.286930 0.643267 57 1 0 6.083523 -1.139060 1.691082 58 1 0 6.619440 -0.891153 0.021817 59 17 0 5.826085 -3.086477 0.402531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2852716 0.0921608 0.0761031 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.9031580871 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000026 -0.000017 -0.000039 Rot= 1.000000 -0.000001 0.000005 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95347339 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10642432D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90600268D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001682278 0.001045863 -0.000073106 2 6 -0.000514501 -0.000330980 -0.000256449 3 6 -0.000227022 -0.000128642 -0.000122833 4 6 0.000295764 -0.000093703 0.000029003 5 6 0.000430681 -0.000170861 -0.000321757 6 6 -0.000415328 -0.000209831 0.000102811 7 1 -0.000005622 0.000014321 0.000057472 8 1 -0.000013989 0.000003736 -0.000015252 9 1 -0.000010178 -0.000006930 -0.000013376 10 1 -0.000008143 -0.000032496 0.000018874 11 1 -0.000020535 0.000012048 0.000037476 12 1 0.000062932 0.000052853 -0.000142191 13 6 -0.000933420 -0.002191067 0.001781529 14 1 0.001774347 -0.000127107 -0.002345364 15 1 0.001145489 0.000541246 0.000479555 16 1 -0.000434143 0.002241508 0.000872582 17 6 0.000896207 0.000095411 0.000594388 18 1 -0.000023289 -0.000131433 -0.000040581 19 1 0.000015643 0.000097234 0.000083775 20 1 -0.000250206 0.000240630 -0.000315437 21 6 -0.000216328 0.000022812 0.000252124 22 1 -0.000506510 -0.000038760 -0.000116062 23 1 0.000173745 -0.000319403 -0.000066760 24 1 0.000197050 0.000425159 -0.000172866 25 6 -0.000608062 -0.000230472 -0.000371663 26 1 0.000011858 0.000022096 0.000026524 27 1 0.000032221 0.000005239 0.000037406 28 6 -0.000406075 -0.000365512 -0.000250023 29 1 0.000003346 0.000018040 0.000009604 30 1 0.000007190 0.000011189 0.000018555 31 6 -0.000326597 -0.000304922 0.000073784 32 1 0.000005818 0.000015165 -0.000002600 33 6 -0.000451682 -0.000317091 -0.000040958 34 6 -0.000569354 -0.000054064 -0.000028162 35 1 0.000037524 0.000031179 -0.000018558 36 1 -0.000013509 0.000008744 -0.000010937 37 1 0.000030291 -0.000076019 -0.000010685 38 6 -0.000303811 -0.000159621 0.000193002 39 1 0.000012868 0.000007109 -0.000004507 40 7 -0.000916788 -0.000119654 -0.000058062 41 1 0.000024522 0.000039818 0.000023796 42 1 0.000048076 0.000007025 0.000037027 43 1 0.000051504 0.000031131 0.000010045 44 1 0.000492638 0.000241235 0.000033371 45 1 0.000003255 -0.000003811 -0.000010583 46 6 -0.000099663 -0.000100056 -0.000017853 47 1 0.000000084 0.000007543 -0.000000900 48 1 -0.000001358 0.000001367 0.000001682 49 6 -0.000059924 0.000021748 0.000019015 50 6 -0.000078106 0.000152232 0.000060562 51 1 0.000000830 -0.000007752 -0.000005211 52 1 -0.000007492 -0.000000619 0.000003067 53 1 0.000006454 -0.000005359 0.000005630 54 6 -0.000027911 -0.000013566 -0.000020394 55 1 -0.000002212 0.000004758 0.000002313 56 6 -0.000006418 0.000026308 -0.000025713 57 1 -0.000003898 0.000003178 0.000003858 58 1 -0.000001262 0.000002961 0.000005068 59 17 0.000020719 0.000088842 0.000004947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345364 RMS 0.000449805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13700 NET REACTION COORDINATE UP TO THIS POINT = 6.32626 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.593013 -0.248576 -0.248868 2 6 0 -2.180678 1.042383 -0.101170 3 6 0 -1.984170 -0.007439 0.744154 4 6 0 -1.739324 -1.380424 0.195767 5 6 0 -3.031338 -2.220020 0.188149 6 6 0 -4.070563 -1.536814 -0.688606 7 1 0 -2.083034 0.834644 -1.167268 8 1 0 -1.347097 -1.323453 -0.823490 9 1 0 -0.988687 -1.895134 0.804850 10 1 0 -2.822827 -3.215659 -0.210866 11 1 0 -3.405502 -2.368349 1.205264 12 1 0 -3.731442 -1.482203 -1.727057 13 6 0 -5.096094 0.700796 -1.272732 14 1 0 -4.556992 0.637005 -2.220301 15 1 0 -6.146526 0.428995 -1.465059 16 1 0 -5.113141 1.734497 -0.910659 17 6 0 -5.130241 -0.073117 1.123295 18 1 0 -5.107038 0.971535 1.438173 19 1 0 -6.192424 -0.359450 1.080253 20 1 0 -4.650254 -0.699720 1.870937 21 6 0 -1.944479 0.118403 2.237882 22 1 0 -0.901443 0.201629 2.562094 23 1 0 -2.477108 0.988593 2.619815 24 1 0 -2.344544 -0.774127 2.725937 25 6 0 -2.293006 2.491890 0.250309 26 1 0 -3.247566 2.890891 -0.120261 27 1 0 -2.294150 2.641167 1.332057 28 6 0 -1.170555 3.337405 -0.404005 29 1 0 -1.242006 3.231956 -1.491722 30 1 0 -1.389735 4.388468 -0.178742 31 6 0 1.108132 2.485616 -0.834299 32 1 0 0.741673 2.304056 -1.846227 33 6 0 0.236682 3.010201 0.042450 34 6 0 0.567684 3.371698 1.463661 35 1 0 -0.118152 2.895517 2.173056 36 1 0 1.580334 3.089044 1.748538 37 1 0 0.469024 4.452653 1.615660 38 6 0 2.539858 2.097572 -0.622372 39 1 0 2.892557 2.371558 0.374935 40 7 0 -6.273989 -3.734159 -0.832658 41 1 0 -5.867031 -4.404145 -1.477586 42 1 0 -6.419150 -4.225432 0.043478 43 1 0 -7.194132 -3.506559 -1.195412 44 1 0 -4.987906 -2.203659 -0.702398 45 1 0 3.161268 2.652072 -1.335847 46 6 0 2.748024 0.585454 -0.834495 47 1 0 2.106519 0.042720 -0.132501 48 1 0 2.402092 0.325273 -1.844880 49 6 0 4.173659 0.118029 -0.675833 50 6 0 5.148469 0.629706 -1.697926 51 1 0 5.357758 1.694673 -1.549959 52 1 0 6.102122 0.102668 -1.681436 53 1 0 4.730903 0.526644 -2.704931 54 6 0 4.484739 -0.714728 0.330538 55 1 0 3.687511 -1.034269 0.999038 56 6 0 5.819428 -1.286821 0.643163 57 1 0 6.083384 -1.138860 1.690995 58 1 0 6.619379 -0.890956 0.021763 59 17 0 5.826120 -3.086360 0.402488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2853762 0.0921920 0.0761285 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.2116602988 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000036 0.000091 -0.000003 Rot= 1.000000 -0.000010 0.000006 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95358750 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10967582D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90858527D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318915 0.000268742 0.000607708 2 6 -0.000589859 -0.000207717 -0.000252598 3 6 -0.000237988 -0.000233357 -0.000057253 4 6 0.000243425 -0.000091532 -0.000028194 5 6 0.000333882 -0.000090572 -0.000279932 6 6 0.000637407 0.000494402 0.000001886 7 1 -0.000014929 -0.000009789 -0.000003885 8 1 0.000013657 -0.000002501 -0.000013031 9 1 0.000014710 0.000011488 0.000017283 10 1 0.000032121 -0.000040034 -0.000027612 11 1 -0.000007313 -0.000024265 0.000058263 12 1 -0.000000759 -0.000017189 0.000036194 13 6 0.001798551 0.003073482 -0.000497284 14 1 -0.000983420 0.000177730 0.001611089 15 1 0.000804653 0.000121903 0.000014293 16 1 -0.000071595 -0.002339062 -0.000887156 17 6 0.000694933 0.000468568 0.000027933 18 1 0.000049256 -0.000009054 0.000040903 19 1 0.000125338 0.000008670 -0.000039866 20 1 0.000035352 -0.000142270 0.000137160 21 6 -0.000486536 0.000063945 -0.000568116 22 1 0.000522777 0.000044874 0.000119944 23 1 -0.000230020 0.000370633 0.000089356 24 1 -0.000165016 -0.000424390 0.000165373 25 6 -0.000497312 -0.000227584 -0.000272326 26 1 -0.000036348 -0.000013763 -0.000031593 27 1 -0.000027804 -0.000015965 0.000037654 28 6 -0.000379643 -0.000321442 -0.000186739 29 1 -0.000014418 -0.000018440 0.000001671 30 1 -0.000028540 0.000004733 -0.000007737 31 6 -0.000314906 -0.000275947 0.000049930 32 1 -0.000012325 -0.000022401 0.000009328 33 6 -0.000415689 -0.000301679 -0.000038999 34 6 -0.000503730 -0.000094026 -0.000119699 35 1 -0.000057307 -0.000023906 0.000027901 36 1 0.000061916 -0.000031296 0.000026124 37 1 -0.000020679 0.000019993 -0.000022189 38 6 -0.000297811 -0.000145269 0.000135343 39 1 -0.000012416 -0.000000810 0.000017752 40 7 -0.000747076 -0.000039226 0.000008704 41 1 -0.000032468 0.000007476 -0.000004432 42 1 -0.000029362 -0.000014154 0.000004959 43 1 -0.000021822 -0.000042518 0.000004735 44 1 -0.000177462 -0.000085002 0.000033904 45 1 -0.000001139 0.000010200 -0.000004437 46 6 -0.000101693 -0.000094819 -0.000004504 47 1 0.000001816 -0.000008526 0.000002698 48 1 0.000000188 -0.000004858 0.000004419 49 6 -0.000061304 0.000022225 0.000018345 50 6 -0.000089854 0.000116662 0.000047402 51 1 -0.000005551 0.000005384 0.000006159 52 1 0.000011622 0.000001601 0.000002377 53 1 -0.000000708 0.000003325 0.000003284 54 6 -0.000031810 -0.000004282 -0.000015099 55 1 0.000000213 -0.000005083 -0.000001563 56 6 -0.000017108 0.000029299 -0.000011233 57 1 -0.000000385 -0.000001704 0.000000634 58 1 0.000000570 -0.000000396 0.000000440 59 17 0.000022802 0.000099491 0.000004328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073482 RMS 0.000420963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14268 NET REACTION COORDINATE UP TO THIS POINT = 6.46894 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.584224 -0.244338 -0.246403 2 6 0 -2.184439 1.040751 -0.102645 3 6 0 -1.985690 -0.008608 0.743402 4 6 0 -1.737469 -1.381087 0.195595 5 6 0 -3.028929 -2.221048 0.186809 6 6 0 -4.067515 -1.535387 -0.688528 7 1 0 -2.085291 0.832800 -1.168507 8 1 0 -1.344412 -1.323638 -0.823323 9 1 0 -0.986766 -1.894390 0.805791 10 1 0 -2.820728 -3.216291 -0.213522 11 1 0 -3.403233 -2.370512 1.203881 12 1 0 -3.728903 -1.480528 -1.727115 13 6 0 -5.087534 0.705972 -1.270098 14 1 0 -4.546153 0.646175 -2.211368 15 1 0 -6.131642 0.426443 -1.469020 16 1 0 -5.114628 1.734483 -0.910975 17 6 0 -5.124641 -0.070858 1.124729 18 1 0 -5.096642 0.972509 1.444016 19 1 0 -6.188548 -0.350820 1.076335 20 1 0 -4.651677 -0.703796 1.872096 21 6 0 -1.946608 0.118584 2.236873 22 1 0 -0.902687 0.209112 2.560440 23 1 0 -2.485041 0.986546 2.618354 24 1 0 -2.340600 -0.777420 2.725840 25 6 0 -2.296582 2.490295 0.248712 26 1 0 -3.250716 2.889895 -0.122156 27 1 0 -2.297719 2.639429 1.330563 28 6 0 -1.173223 3.335208 -0.405142 29 1 0 -1.244082 3.229723 -1.492870 30 1 0 -1.392421 4.386348 -0.180071 31 6 0 1.105941 2.483633 -0.833964 32 1 0 0.740018 2.301571 -1.845995 33 6 0 0.233828 3.008130 0.042205 34 6 0 0.564529 3.370883 1.463186 35 1 0 -0.121929 2.896337 2.173028 36 1 0 1.576862 3.087580 1.748757 37 1 0 0.467024 4.452072 1.613785 38 6 0 2.537917 2.096638 -0.621558 39 1 0 2.890187 2.370582 0.375932 40 7 0 -6.278200 -3.734489 -0.832491 41 1 0 -5.870967 -4.403777 -1.477905 42 1 0 -6.422746 -4.226581 0.043295 43 1 0 -7.198753 -3.507851 -1.194740 44 1 0 -4.985954 -2.199021 -0.701263 45 1 0 3.159095 2.651935 -1.334696 46 6 0 2.747341 0.584785 -0.834384 47 1 0 2.106177 0.041249 -0.132681 48 1 0 2.401736 0.324782 -1.844912 49 6 0 4.173255 0.118154 -0.675696 50 6 0 5.147965 0.630447 -1.697573 51 1 0 5.356705 1.695500 -1.549533 52 1 0 6.101902 0.103898 -1.680881 53 1 0 4.730714 0.527146 -2.704671 54 6 0 4.484545 -0.714784 0.330458 55 1 0 3.687361 -1.034812 0.998783 56 6 0 5.819339 -1.286642 0.643109 57 1 0 6.083228 -1.138641 1.690953 58 1 0 6.619276 -0.890696 0.021742 59 17 0 5.826189 -3.086149 0.402495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2855363 0.0922379 0.0761658 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.7383382540 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000007 0.000015 -0.000013 Rot= 1.000000 -0.000004 0.000005 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95372164 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11056936D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91554598D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001414299 0.000482451 0.000613346 2 6 -0.000603046 -0.000242096 -0.000248850 3 6 -0.000159947 -0.000204777 -0.000070530 4 6 0.000316920 -0.000087218 -0.000000993 5 6 0.000286495 -0.000132473 -0.000206925 6 6 0.000444351 0.000549287 0.000066708 7 1 -0.000004339 -0.000012437 -0.000010396 8 1 0.000024440 0.000000014 0.000010285 9 1 -0.000000174 0.000029635 0.000006502 10 1 0.000028459 0.000018040 -0.000019360 11 1 0.000025384 -0.000021132 -0.000033079 12 1 0.000007865 -0.000027132 0.000017456 13 6 0.001956850 0.000152405 0.000797013 14 1 0.000642694 0.000009687 -0.001064222 15 1 -0.001007320 -0.000407841 -0.000238609 16 1 0.000002721 0.000997512 0.000636807 17 6 0.000562358 0.000308417 0.000301295 18 1 0.000051971 -0.000103303 0.000002084 19 1 0.000267031 0.000079064 -0.000008970 20 1 -0.000013758 0.000040582 -0.000050036 21 6 -0.000267436 -0.000007851 0.000055236 22 1 -0.000236513 -0.000007303 -0.000076251 23 1 0.000073685 -0.000164781 -0.000063741 24 1 0.000077505 0.000214958 -0.000106513 25 6 -0.000512874 -0.000202198 -0.000204486 26 1 -0.000011913 -0.000025172 -0.000024099 27 1 -0.000045416 -0.000010213 -0.000020733 28 6 -0.000383401 -0.000317134 -0.000151898 29 1 -0.000016215 -0.000026345 -0.000008696 30 1 -0.000024205 -0.000020953 -0.000019482 31 6 -0.000317601 -0.000284847 0.000039569 32 1 -0.000014933 -0.000025522 0.000004982 33 6 -0.000406542 -0.000288519 -0.000031274 34 6 -0.000456356 -0.000131142 -0.000121086 35 1 -0.000081984 -0.000029262 0.000030542 36 1 0.000027451 -0.000026151 0.000014864 37 1 -0.000032170 0.000060420 -0.000010242 38 6 -0.000283198 -0.000132439 0.000101212 39 1 -0.000026299 -0.000011798 0.000007929 40 7 -0.000730844 -0.000016898 0.000055216 41 1 -0.000020874 -0.000013029 -0.000025243 42 1 -0.000026251 -0.000010307 -0.000000682 43 1 -0.000031771 -0.000019573 -0.000003837 44 1 -0.000189669 -0.000096748 -0.000033394 45 1 -0.000018554 -0.000000319 0.000015922 46 6 -0.000103031 -0.000093342 0.000022311 47 1 -0.000000736 -0.000010406 -0.000004476 48 1 -0.000002460 -0.000003386 -0.000002029 49 6 -0.000062656 0.000018910 0.000020365 50 6 -0.000079918 0.000103961 0.000053802 51 1 -0.000009350 0.000012922 0.000006994 52 1 0.000003230 0.000008438 0.000003339 53 1 -0.000006793 0.000006480 -0.000003440 54 6 -0.000031560 -0.000005618 -0.000009499 55 1 -0.000000140 -0.000004836 -0.000003277 56 6 -0.000015372 0.000029098 -0.000006616 57 1 0.000000451 0.000002893 -0.000000204 58 1 -0.000001524 0.000002310 -0.000001534 59 17 0.000022985 0.000097017 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956850 RMS 0.000295913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14533 NET REACTION COORDINATE UP TO THIS POINT = 6.61427 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.576367 -0.241004 -0.243905 2 6 0 -2.188143 1.039192 -0.103936 3 6 0 -1.986818 -0.009682 0.742798 4 6 0 -1.735687 -1.381676 0.195559 5 6 0 -3.026960 -2.221861 0.185603 6 6 0 -4.065047 -1.533782 -0.688148 7 1 0 -2.087088 0.831144 -1.169563 8 1 0 -1.341703 -1.323792 -0.822964 9 1 0 -0.985113 -1.893692 0.806869 10 1 0 -2.818723 -3.216497 -0.216155 11 1 0 -3.401170 -2.372561 1.202528 12 1 0 -3.727392 -1.479799 -1.726977 13 6 0 -5.078073 0.710874 -1.268187 14 1 0 -4.523871 0.665473 -2.206355 15 1 0 -6.118634 0.413221 -1.483885 16 1 0 -5.124540 1.738001 -0.898542 17 6 0 -5.119932 -0.068896 1.126229 18 1 0 -5.091643 0.973444 1.446906 19 1 0 -6.183213 -0.347414 1.075964 20 1 0 -4.649036 -0.702821 1.872738 21 6 0 -1.948373 0.118517 2.236000 22 1 0 -0.905510 0.210099 2.559038 23 1 0 -2.486891 0.985534 2.616861 24 1 0 -2.341106 -0.776533 2.725255 25 6 0 -2.299996 2.488850 0.247329 26 1 0 -3.253605 2.888800 -0.124174 27 1 0 -2.301575 2.638030 1.329190 28 6 0 -1.175744 3.333063 -0.406139 29 1 0 -1.246093 3.227277 -1.493857 30 1 0 -1.394961 4.384299 -0.181531 31 6 0 1.103801 2.481733 -0.833783 32 1 0 0.738224 2.299019 -1.845819 33 6 0 0.231182 3.006226 0.041922 34 6 0 0.561627 3.370100 1.462683 35 1 0 -0.124988 2.896185 2.172804 36 1 0 1.573949 3.087072 1.748712 37 1 0 0.464123 4.451413 1.612342 38 6 0 2.536025 2.095756 -0.621013 39 1 0 2.887789 2.369653 0.376669 40 7 0 -6.281869 -3.734414 -0.832255 41 1 0 -5.873277 -4.402992 -1.477571 42 1 0 -6.425608 -4.226729 0.043496 43 1 0 -7.202885 -3.509867 -1.194645 44 1 0 -4.986332 -2.194959 -0.700378 45 1 0 3.156990 2.651779 -1.333780 46 6 0 2.746626 0.584142 -0.834295 47 1 0 2.105800 0.039947 -0.132801 48 1 0 2.401294 0.324189 -1.844927 49 6 0 4.172796 0.118240 -0.675605 50 6 0 5.147406 0.631078 -1.697311 51 1 0 5.356051 1.696088 -1.548825 52 1 0 6.101405 0.104636 -1.680817 53 1 0 4.730191 0.528141 -2.704452 54 6 0 4.484307 -0.714819 0.330377 55 1 0 3.687181 -1.035287 0.998560 56 6 0 5.819210 -1.286436 0.643033 57 1 0 6.083096 -1.138359 1.690873 58 1 0 6.619095 -0.890415 0.021644 59 17 0 5.826211 -3.085925 0.402499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2856906 0.0922827 0.0762033 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.1970941588 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000011 0.000022 -0.000024 Rot= 1.000000 -0.000007 0.000006 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95383776 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98834426D+02 **** Warning!!: The smallest alpha delta epsilon is 0.92210300D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001424709 0.000991740 -0.000054577 2 6 -0.000450304 -0.000296985 -0.000104486 3 6 -0.000178778 -0.000071407 -0.000159388 4 6 0.000281394 -0.000071736 0.000001508 5 6 0.000323043 -0.000173269 -0.000182347 6 6 -0.000205128 -0.000273380 0.000074729 7 1 -0.000033608 -0.000018478 0.000004764 8 1 0.000028333 -0.000009605 0.000015136 9 1 0.000004335 -0.000004235 0.000011846 10 1 0.000005571 0.000010921 -0.000021690 11 1 0.000026319 -0.000036407 -0.000025947 12 1 0.000049022 0.000071783 -0.000055479 13 6 0.000268512 0.000739704 -0.000053186 14 1 -0.000316568 0.000101069 0.000809815 15 1 0.001561212 0.000619219 0.000295108 16 1 -0.000109554 -0.000836329 -0.000434159 17 6 0.000769556 0.000488502 -0.000109670 18 1 0.000126075 0.000245604 0.000117837 19 1 -0.000231420 -0.000098796 -0.000108417 20 1 0.000220064 -0.000343346 0.000419381 21 6 -0.000336905 0.000034873 -0.000525263 22 1 0.000451541 0.000049343 0.000111036 23 1 -0.000245182 0.000338711 0.000091720 24 1 -0.000174220 -0.000405644 0.000168502 25 6 -0.000540412 -0.000224953 -0.000212853 26 1 -0.000016122 -0.000003206 -0.000030508 27 1 -0.000044889 -0.000010753 -0.000039279 28 6 -0.000388996 -0.000330512 -0.000139962 29 1 -0.000017109 -0.000026356 -0.000015489 30 1 -0.000021684 -0.000023854 -0.000022021 31 6 -0.000323262 -0.000290792 0.000037958 32 1 -0.000015711 -0.000022947 -0.000001177 33 6 -0.000391831 -0.000284312 -0.000033552 34 6 -0.000456203 -0.000139539 -0.000109330 35 1 -0.000081414 -0.000025976 0.000033341 36 1 -0.000000930 -0.000026489 0.000004122 37 1 -0.000035125 0.000063941 -0.000006735 38 6 -0.000286416 -0.000133272 0.000103187 39 1 -0.000027660 -0.000012661 0.000006215 40 7 -0.000707660 0.000023654 0.000011844 41 1 -0.000026524 -0.000005940 -0.000008382 42 1 -0.000026514 -0.000023653 0.000022654 43 1 -0.000020304 -0.000001179 0.000003757 44 1 0.000495041 0.000285089 0.000014445 45 1 -0.000021111 -0.000001653 0.000014616 46 6 -0.000100774 -0.000096772 0.000020478 47 1 -0.000008345 -0.000015214 -0.000004076 48 1 -0.000003524 -0.000003511 -0.000004107 49 6 -0.000063611 0.000014998 0.000021961 50 6 -0.000084259 0.000110318 0.000061418 51 1 -0.000011340 0.000016743 0.000005956 52 1 0.000003366 0.000007923 0.000004134 53 1 -0.000009629 0.000005277 -0.000005647 54 6 -0.000030122 -0.000007502 -0.000005194 55 1 -0.000002446 -0.000004013 -0.000001964 56 6 -0.000013174 0.000030894 -0.000007581 57 1 -0.000000659 0.000005049 -0.000002292 58 1 -0.000003236 0.000003611 -0.000002561 59 17 0.000024569 0.000095708 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561212 RMS 0.000278154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14882 NET REACTION COORDINATE UP TO THIS POINT = 6.76309 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.566468 -0.235331 -0.241875 2 6 0 -2.191637 1.037554 -0.105104 3 6 0 -1.987909 -0.010787 0.742240 4 6 0 -1.733698 -1.382303 0.195672 5 6 0 -3.024634 -2.222797 0.184113 6 6 0 -4.062911 -1.532877 -0.688102 7 1 0 -2.089158 0.829177 -1.170463 8 1 0 -1.338327 -1.324178 -0.822285 9 1 0 -0.983572 -1.893195 0.808427 10 1 0 -2.816515 -3.216711 -0.219435 11 1 0 -3.398808 -2.375422 1.200797 12 1 0 -3.724749 -1.477601 -1.727022 13 6 0 -5.069922 0.714941 -1.265779 14 1 0 -4.511541 0.675194 -2.199368 15 1 0 -6.103324 0.412159 -1.487057 16 1 0 -5.128129 1.739751 -0.897060 17 6 0 -5.114138 -0.066349 1.127625 18 1 0 -5.082390 0.974877 1.453931 19 1 0 -6.179154 -0.341274 1.069920 20 1 0 -4.649849 -0.707045 1.874608 21 6 0 -1.950165 0.118572 2.235162 22 1 0 -0.906654 0.214879 2.557839 23 1 0 -2.492612 0.984320 2.615499 24 1 0 -2.339160 -0.778745 2.725067 25 6 0 -2.303765 2.487283 0.245702 26 1 0 -3.256700 2.887510 -0.127072 27 1 0 -2.306298 2.636848 1.327472 28 6 0 -1.178447 3.330693 -0.407265 29 1 0 -1.248164 3.224363 -1.494988 30 1 0 -1.397754 4.382050 -0.183417 31 6 0 1.101500 2.479659 -0.833480 32 1 0 0.736331 2.296309 -1.845567 33 6 0 0.228326 3.004178 0.041702 34 6 0 0.558237 3.369265 1.462276 35 1 0 -0.129327 2.896660 2.172608 36 1 0 1.570258 3.085676 1.749091 37 1 0 0.461451 4.450969 1.610668 38 6 0 2.533959 2.094754 -0.620238 39 1 0 2.885027 2.368476 0.377724 40 7 0 -6.286061 -3.734663 -0.832041 41 1 0 -5.877477 -4.402884 -1.477704 42 1 0 -6.429310 -4.227425 0.043538 43 1 0 -7.207192 -3.510323 -1.194077 44 1 0 -4.982180 -2.190304 -0.699959 45 1 0 3.154717 2.651659 -1.332490 46 6 0 2.745880 0.583418 -0.834199 47 1 0 2.105259 0.038342 -0.133170 48 1 0 2.400991 0.323688 -1.845056 49 6 0 4.172337 0.118338 -0.675427 50 6 0 5.146788 0.631897 -1.696926 51 1 0 5.354874 1.697004 -1.548187 52 1 0 6.101057 0.105921 -1.680453 53 1 0 4.729690 0.528968 -2.704140 54 6 0 4.484086 -0.714893 0.330336 55 1 0 3.687000 -1.035868 0.998330 56 6 0 5.819125 -1.286243 0.642933 57 1 0 6.083071 -1.138017 1.690736 58 1 0 6.618867 -0.890107 0.021432 59 17 0 5.826275 -3.085718 0.402469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2858541 0.0923298 0.0762423 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.7133781752 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000000 0.000020 -0.000017 Rot= 1.000000 -0.000007 0.000005 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95396495 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97901406D+02 **** Warning!!: The smallest alpha delta epsilon is 0.92751001D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001329446 0.000129280 0.000667732 2 6 -0.000628087 -0.000211466 -0.000269807 3 6 -0.000143795 -0.000241365 -0.000010270 4 6 0.000291445 -0.000131812 0.000007114 5 6 0.000307284 -0.000124467 -0.000232895 6 6 0.001095446 0.000894581 0.000003783 7 1 0.000006049 -0.000011458 -0.000008522 8 1 0.000021970 0.000004718 0.000017693 9 1 0.000006815 0.000015321 0.000014293 10 1 0.000033597 0.000008822 -0.000020662 11 1 0.000020582 -0.000022823 -0.000032197 12 1 -0.000002449 -0.000038402 0.000071169 13 6 0.001814131 0.001009715 0.000650506 14 1 0.000350901 0.000072898 -0.000426847 15 1 -0.000862404 -0.000431727 -0.000230179 16 1 0.000162571 0.000344209 0.000174372 17 6 0.000582435 0.000152291 0.000394612 18 1 0.000011141 -0.000204253 -0.000054085 19 1 0.000423479 0.000208181 0.000048319 20 1 -0.000103587 0.000235469 -0.000304763 21 6 -0.000252199 0.000009969 -0.000030558 22 1 -0.000112017 0.000011518 -0.000040156 23 1 0.000027841 -0.000095042 -0.000042312 24 1 0.000033909 0.000085799 -0.000049648 25 6 -0.000549990 -0.000207150 -0.000237364 26 1 -0.000000542 -0.000028516 -0.000020376 27 1 -0.000038943 -0.000009467 -0.000021817 28 6 -0.000387254 -0.000344746 -0.000172672 29 1 -0.000014900 -0.000020711 -0.000003375 30 1 -0.000022264 -0.000016817 -0.000015178 31 6 -0.000330118 -0.000298547 0.000035383 32 1 -0.000011848 -0.000019035 0.000005707 33 6 -0.000417574 -0.000289593 -0.000035199 34 6 -0.000496610 -0.000112875 -0.000042082 35 1 -0.000008899 0.000023077 -0.000027448 36 1 -0.000054144 -0.000005138 0.000006587 37 1 -0.000017497 -0.000034270 -0.000008876 38 6 -0.000300744 -0.000145823 0.000105420 39 1 -0.000020159 -0.000010060 0.000009355 40 7 -0.000640002 -0.000004077 0.000042585 41 1 -0.000046583 -0.000017444 -0.000011360 42 1 -0.000058657 -0.000025503 -0.000003995 43 1 -0.000063261 -0.000007572 0.000003983 44 1 -0.000598857 -0.000266176 -0.000000499 45 1 -0.000017346 -0.000000124 0.000014290 46 6 -0.000114117 -0.000105171 0.000009680 47 1 0.000000544 -0.000010768 -0.000005275 48 1 -0.000000005 -0.000000840 0.000002292 49 6 -0.000070790 0.000014505 0.000025832 50 6 -0.000093357 0.000121809 0.000054563 51 1 -0.000010874 0.000002919 0.000003933 52 1 -0.000004067 0.000014847 0.000004559 53 1 -0.000000470 0.000005827 0.000005189 54 6 -0.000036789 -0.000007745 -0.000005263 55 1 0.000000327 -0.000005293 -0.000002310 56 6 -0.000015236 0.000032038 -0.000012410 57 1 0.000000724 0.000001127 -0.000001612 58 1 -0.000000928 0.000001264 -0.000001588 59 17 0.000026724 0.000106092 0.000002651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814131 RMS 0.000289460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14699 NET REACTION COORDINATE UP TO THIS POINT = 6.91008 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.558017 -0.232093 -0.239475 2 6 0 -2.195658 1.035694 -0.106463 3 6 0 -1.988955 -0.011996 0.741736 4 6 0 -1.731497 -1.383131 0.195906 5 6 0 -3.022192 -2.223787 0.182626 6 6 0 -4.058910 -1.530439 -0.688004 7 1 0 -2.091058 0.827071 -1.171542 8 1 0 -1.334783 -1.324527 -0.821470 9 1 0 -0.981751 -1.892751 0.810092 10 1 0 -2.814112 -3.216916 -0.222791 11 1 0 -3.396649 -2.378050 1.198934 12 1 0 -3.722048 -1.476227 -1.727121 13 6 0 -5.061098 0.720233 -1.263334 14 1 0 -4.494769 0.689803 -2.193878 15 1 0 -6.091090 0.404334 -1.495773 16 1 0 -5.132213 1.742738 -0.890221 17 6 0 -5.108438 -0.064176 1.128927 18 1 0 -5.076491 0.976283 1.455169 19 1 0 -6.172399 -0.336904 1.070642 20 1 0 -4.645004 -0.704491 1.874908 21 6 0 -1.951889 0.118474 2.234366 22 1 0 -0.908742 0.216712 2.556664 23 1 0 -2.495529 0.983357 2.614101 24 1 0 -2.339112 -0.779050 2.724639 25 6 0 -2.307672 2.485607 0.243944 26 1 0 -3.259894 2.886204 -0.129779 27 1 0 -2.310891 2.635461 1.325654 28 6 0 -1.181287 3.328220 -0.408493 29 1 0 -1.250325 3.221592 -1.496212 30 1 0 -1.400612 4.379691 -0.185177 31 6 0 1.099083 2.477501 -0.833221 32 1 0 0.734400 2.293607 -1.845380 33 6 0 0.225303 3.002033 0.041397 34 6 0 0.554729 3.368324 1.461790 35 1 0 -0.132943 2.896396 2.172288 36 1 0 1.566583 3.084982 1.749204 37 1 0 0.457962 4.450049 1.609358 38 6 0 2.531786 2.093681 -0.619512 39 1 0 2.882263 2.367259 0.378701 40 7 0 -6.290085 -3.734041 -0.831699 41 1 0 -5.881255 -4.401802 -1.477764 42 1 0 -6.433182 -4.227688 0.043491 43 1 0 -7.211644 -3.510709 -1.193458 44 1 0 -4.983269 -2.185132 -0.698992 45 1 0 3.152348 2.651456 -1.331264 46 6 0 2.745046 0.582629 -0.834130 47 1 0 2.104714 0.036696 -0.133506 48 1 0 2.400616 0.323112 -1.845189 49 6 0 4.171792 0.118410 -0.675266 50 6 0 5.146100 0.632700 -1.696537 51 1 0 5.353636 1.697880 -1.547549 52 1 0 6.100658 0.107241 -1.680000 53 1 0 4.729234 0.529741 -2.703838 54 6 0 4.483812 -0.714968 0.330290 55 1 0 3.686805 -1.036490 0.998116 56 6 0 5.819001 -1.286021 0.642834 57 1 0 6.083021 -1.137691 1.690604 58 1 0 6.618636 -0.889817 0.021237 59 17 0 5.826319 -3.085477 0.402495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2860488 0.0923795 0.0762851 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.2603212659 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000004 0.000038 -0.000029 Rot= 1.000000 -0.000005 0.000005 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95408581 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97792007D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93598937D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001337491 0.001075930 0.000051629 2 6 -0.000442292 -0.000321214 -0.000108117 3 6 -0.000103257 -0.000099133 -0.000122194 4 6 0.000330901 -0.000051054 0.000059400 5 6 0.000329514 -0.000149912 -0.000206176 6 6 -0.000485801 -0.000453067 0.000047428 7 1 -0.000030614 -0.000015918 0.000009737 8 1 0.000028682 -0.000009052 0.000013294 9 1 0.000007699 0.000002285 0.000014756 10 1 0.000011883 0.000005915 -0.000026761 11 1 0.000020158 -0.000028065 -0.000014932 12 1 0.000051338 0.000061451 -0.000078888 13 6 0.000657452 0.000012916 -0.000022798 14 1 -0.000033097 0.000076430 0.000266052 15 1 0.000685198 0.000314979 0.000117602 16 1 0.000043913 0.000139847 0.000060597 17 6 0.001053718 0.000509318 -0.000047148 18 1 0.000133013 0.000271286 0.000154203 19 1 -0.000413434 -0.000156615 -0.000085890 20 1 0.000148470 -0.000300142 0.000368411 21 6 -0.000238578 -0.000015340 -0.000178241 22 1 0.000076596 0.000031371 0.000016728 23 1 -0.000072033 0.000056224 0.000007511 24 1 -0.000026252 -0.000071974 0.000033569 25 6 -0.000531619 -0.000240367 -0.000245696 26 1 -0.000031908 -0.000003342 -0.000031684 27 1 -0.000041594 -0.000010854 -0.000014953 28 6 -0.000393663 -0.000341403 -0.000161551 29 1 -0.000017279 -0.000025829 -0.000012770 30 1 -0.000024546 -0.000019168 -0.000018249 31 6 -0.000334157 -0.000289938 0.000044751 32 1 -0.000016656 -0.000024704 0.000000762 33 6 -0.000408293 -0.000287719 -0.000039029 34 6 -0.000491576 -0.000143565 -0.000083576 35 1 -0.000068354 -0.000011638 0.000018421 36 1 -0.000011447 -0.000019529 0.000007606 37 1 -0.000026412 0.000025883 -0.000017250 38 6 -0.000300281 -0.000146291 0.000111419 39 1 -0.000025734 -0.000011992 0.000008419 40 7 -0.000678737 -0.000005056 0.000053921 41 1 -0.000038357 0.000023179 0.000009997 42 1 -0.000016675 0.000018113 -0.000029071 43 1 -0.000011499 0.000022273 0.000006735 44 1 0.000751375 0.000433818 -0.000032353 45 1 -0.000019339 -0.000001946 0.000012411 46 6 -0.000112839 -0.000104720 0.000013060 47 1 -0.000004418 -0.000012396 -0.000005295 48 1 -0.000003985 -0.000004241 -0.000002028 49 6 -0.000072711 0.000014058 0.000025917 50 6 -0.000090400 0.000123898 0.000060506 51 1 -0.000014338 0.000004966 0.000003598 52 1 -0.000006991 0.000015179 0.000004556 53 1 -0.000002282 0.000005779 0.000003613 54 6 -0.000035037 -0.000008963 -0.000004420 55 1 -0.000001952 -0.000004580 -0.000002467 56 6 -0.000013917 0.000034335 -0.000013532 57 1 -0.000000739 0.000004360 -0.000000905 58 1 -0.000002655 0.000003147 -0.000001867 59 17 0.000028345 0.000102786 0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337491 RMS 0.000238445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14925 NET REACTION COORDINATE UP TO THIS POINT = 7.05932 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548271 -0.226346 -0.237389 2 6 0 -2.199270 1.033809 -0.107570 3 6 0 -1.989714 -0.013218 0.741387 4 6 0 -1.729276 -1.383794 0.196229 5 6 0 -3.019842 -2.224554 0.181061 6 6 0 -4.056963 -1.529510 -0.688026 7 1 0 -2.092944 0.824826 -1.172327 8 1 0 -1.331131 -1.324886 -0.820543 9 1 0 -0.980156 -1.892455 0.811886 10 1 0 -2.811843 -3.216965 -0.226062 11 1 0 -3.394407 -2.380683 1.197086 12 1 0 -3.719402 -1.473849 -1.727216 13 6 0 -5.052505 0.724613 -1.261431 14 1 0 -4.481791 0.700650 -2.188605 15 1 0 -6.077238 0.402828 -1.500528 16 1 0 -5.133620 1.745567 -0.886058 17 6 0 -5.102348 -0.061276 1.130451 18 1 0 -5.068335 0.978273 1.461761 19 1 0 -6.167890 -0.332158 1.065706 20 1 0 -4.644501 -0.707218 1.876875 21 6 0 -1.953318 0.118354 2.233711 22 1 0 -0.910292 0.217846 2.555681 23 1 0 -2.497526 0.982937 2.612779 24 1 0 -2.339445 -0.779132 2.724557 25 6 0 -2.311581 2.483842 0.242247 26 1 0 -3.263196 2.884688 -0.132545 27 1 0 -2.315550 2.634133 1.323891 28 6 0 -1.184203 3.325704 -0.409716 29 1 0 -1.252565 3.218700 -1.497439 30 1 0 -1.403584 4.377283 -0.186983 31 6 0 1.096598 2.475314 -0.832922 32 1 0 0.732403 2.290863 -1.845168 33 6 0 0.222206 2.999829 0.041133 34 6 0 0.551095 3.367316 1.461349 35 1 0 -0.137069 2.896327 2.172104 36 1 0 1.562799 3.083961 1.749410 37 1 0 0.454636 4.449285 1.607785 38 6 0 2.529546 2.092588 -0.618745 39 1 0 2.879433 2.366037 0.379700 40 7 0 -6.294150 -3.734223 -0.831493 41 1 0 -5.885960 -4.402041 -1.477748 42 1 0 -6.437103 -4.227707 0.043630 43 1 0 -7.215498 -3.509977 -1.192920 44 1 0 -4.978133 -2.180251 -0.699333 45 1 0 3.149881 2.651216 -1.330037 46 6 0 2.744173 0.581830 -0.834036 47 1 0 2.104125 0.035033 -0.133818 48 1 0 2.400170 0.322498 -1.845292 49 6 0 4.171228 0.118515 -0.675086 50 6 0 5.145377 0.633576 -1.696121 51 1 0 5.352323 1.698831 -1.546904 52 1 0 6.100208 0.108634 -1.679532 53 1 0 4.728745 0.530561 -2.703512 54 6 0 4.483538 -0.715030 0.330239 55 1 0 3.686600 -1.037112 0.997884 56 6 0 5.818888 -1.285770 0.642717 57 1 0 6.082956 -1.137304 1.690460 58 1 0 6.618393 -0.889451 0.021028 59 17 0 5.826396 -3.085209 0.402470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2862246 0.0924289 0.0763275 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.7883303463 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000012 0.000031 -0.000015 Rot= 1.000000 -0.000009 0.000005 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95420742 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99712536D+02 **** Warning!!: The smallest alpha delta epsilon is 0.94102474D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001339144 0.000179331 0.000414315 2 6 -0.000577275 -0.000250315 -0.000217577 3 6 -0.000115209 -0.000208233 -0.000001996 4 6 0.000285803 -0.000133842 0.000027315 5 6 0.000297748 -0.000104848 -0.000232843 6 6 0.001341504 0.000999283 -0.000028799 7 1 -0.000002949 -0.000018578 -0.000006667 8 1 0.000032607 0.000001110 0.000011392 9 1 0.000010909 0.000006319 0.000021520 10 1 0.000036274 -0.000006498 -0.000028041 11 1 0.000022147 -0.000027731 -0.000020110 12 1 0.000008238 -0.000016349 0.000076771 13 6 0.001254548 0.000871441 0.000536197 14 1 0.000267153 0.000073330 -0.000162525 15 1 -0.000317492 -0.000156528 -0.000040195 16 1 0.000141053 0.000166779 -0.000027581 17 6 0.000577775 0.000211675 0.000357488 18 1 0.000019104 -0.000196683 -0.000034813 19 1 0.000410329 0.000204554 0.000054197 20 1 -0.000097835 0.000210437 -0.000275607 21 6 -0.000218140 -0.000024483 -0.000246340 22 1 0.000160166 0.000041856 0.000021545 23 1 -0.000131721 0.000140489 0.000032592 24 1 -0.000047676 -0.000155149 0.000049715 25 6 -0.000530136 -0.000222492 -0.000231771 26 1 -0.000019219 -0.000022096 -0.000029354 27 1 -0.000046721 -0.000011490 -0.000019830 28 6 -0.000388302 -0.000343348 -0.000168834 29 1 -0.000019691 -0.000027175 -0.000010571 30 1 -0.000029129 -0.000021858 -0.000019282 31 6 -0.000332010 -0.000296411 0.000035761 32 1 -0.000016495 -0.000024292 0.000004760 33 6 -0.000417394 -0.000292567 -0.000036533 34 6 -0.000505755 -0.000129459 -0.000055701 35 1 -0.000040754 0.000009819 -0.000007654 36 1 -0.000038160 -0.000016506 0.000007143 37 1 -0.000024550 -0.000015174 -0.000016025 38 6 -0.000304678 -0.000149001 0.000103884 39 1 -0.000026469 -0.000011506 0.000013500 40 7 -0.000590117 0.000087548 0.000018743 41 1 -0.000043407 -0.000035575 -0.000026703 42 1 -0.000074204 -0.000054822 0.000042103 43 1 -0.000080477 -0.000003680 0.000001096 44 1 -0.000795594 -0.000400614 0.000013518 45 1 -0.000022332 -0.000000504 0.000014633 46 6 -0.000117921 -0.000108178 0.000012665 47 1 -0.000004578 -0.000016359 -0.000003386 48 1 -0.000002626 -0.000003545 -0.000000796 49 6 -0.000077071 0.000013059 0.000026502 50 6 -0.000100211 0.000120418 0.000059790 51 1 -0.000013961 0.000011140 0.000005108 52 1 -0.000001799 0.000015612 0.000005759 53 1 -0.000003798 0.000006568 0.000003412 54 6 -0.000039288 -0.000009034 -0.000004396 55 1 -0.000000728 -0.000006024 -0.000002907 56 6 -0.000017104 0.000033958 -0.000011960 57 1 0.000000099 0.000003140 -0.000002106 58 1 -0.000001740 0.000003232 -0.000002627 59 17 0.000030116 0.000109847 0.000002110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341504 RMS 0.000264274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14903 NET REACTION COORDINATE UP TO THIS POINT = 7.20835 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.539167 -0.222671 -0.235384 2 6 0 -2.203226 1.031725 -0.108790 3 6 0 -1.990487 -0.014495 0.741056 4 6 0 -1.726822 -1.384691 0.196681 5 6 0 -3.017283 -2.225502 0.179439 6 6 0 -4.052409 -1.526729 -0.688152 7 1 0 -2.094935 0.822366 -1.173227 8 1 0 -1.326989 -1.325388 -0.819402 9 1 0 -0.978372 -1.892242 0.814010 10 1 0 -2.809277 -3.217111 -0.229642 11 1 0 -3.392230 -2.383354 1.195049 12 1 0 -3.716180 -1.472170 -1.727550 13 6 0 -5.044461 0.729364 -1.259061 14 1 0 -4.468287 0.711915 -2.183569 15 1 0 -6.065396 0.399003 -1.505032 16 1 0 -5.135125 1.748810 -0.882474 17 6 0 -5.096259 -0.058869 1.131636 18 1 0 -5.060924 0.979751 1.464094 19 1 0 -6.161204 -0.326642 1.065616 20 1 0 -4.640445 -0.705773 1.877143 21 6 0 -1.954726 0.118251 2.233061 22 1 0 -0.911147 0.222154 2.554545 23 1 0 -2.502737 0.981584 2.611628 24 1 0 -2.337277 -0.781346 2.724389 25 6 0 -2.315656 2.481983 0.240430 26 1 0 -3.266582 2.883056 -0.135545 27 1 0 -2.320547 2.632695 1.322009 28 6 0 -1.187230 3.323045 -0.411022 29 1 0 -1.254911 3.215537 -1.498736 30 1 0 -1.406748 4.374743 -0.189002 31 6 0 1.094011 2.473017 -0.832631 32 1 0 0.730286 2.287925 -1.844931 33 6 0 0.218983 2.997544 0.040824 34 6 0 0.547237 3.366253 1.460878 35 1 0 -0.141847 2.896642 2.171765 36 1 0 1.558577 3.082374 1.749885 37 1 0 0.451509 4.448498 1.606048 38 6 0 2.527192 2.091406 -0.617927 39 1 0 2.876359 2.364670 0.380830 40 7 0 -6.298161 -3.733077 -0.831056 41 1 0 -5.890275 -4.400660 -1.477909 42 1 0 -6.441239 -4.227578 0.043674 43 1 0 -7.219866 -3.509107 -1.192042 44 1 0 -4.979781 -2.175140 -0.698649 45 1 0 3.147323 2.650985 -1.328651 46 6 0 2.743240 0.580955 -0.833947 47 1 0 2.103476 0.033206 -0.134196 48 1 0 2.399724 0.321858 -1.845430 49 6 0 4.170610 0.118576 -0.674898 50 6 0 5.144587 0.634485 -1.695669 51 1 0 5.350747 1.699876 -1.546236 52 1 0 6.099807 0.110248 -1.678951 53 1 0 4.728232 0.531340 -2.703160 54 6 0 4.483221 -0.715136 0.330193 55 1 0 3.686360 -1.037834 0.997634 56 6 0 5.818741 -1.285534 0.642602 57 1 0 6.082896 -1.136928 1.690303 58 1 0 6.618101 -0.889111 0.020789 59 17 0 5.826446 -3.084964 0.402483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2864464 0.0924808 0.0763741 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.3619475584 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000013 0.000045 -0.000022 Rot= 1.000000 -0.000004 0.000004 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95432621 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97792968D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95031486D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001220148 0.000939727 0.000255715 2 6 -0.000469218 -0.000302826 -0.000121840 3 6 -0.000040311 -0.000145731 -0.000066802 4 6 0.000357151 -0.000069308 0.000078156 5 6 0.000335721 -0.000130489 -0.000208682 6 6 -0.000712580 -0.000574951 0.000018759 7 1 -0.000020766 -0.000017392 -0.000004611 8 1 0.000027211 -0.000009091 0.000022155 9 1 0.000006724 0.000005508 0.000015227 10 1 0.000011823 0.000013114 -0.000026371 11 1 0.000016675 -0.000027481 -0.000018684 12 1 0.000060217 0.000058299 -0.000076276 13 6 0.001124461 0.000323893 0.000110795 14 1 0.000050117 0.000057348 0.000049968 15 1 -0.000017229 0.000051856 -0.000011094 16 1 0.000137184 0.000181896 0.000123825 17 6 0.001030802 0.000459027 0.000037571 18 1 0.000115698 0.000130348 0.000082784 19 1 -0.000259477 -0.000069452 -0.000068119 20 1 0.000094937 -0.000175723 0.000208360 21 6 -0.000143414 0.000003526 0.000194486 22 1 -0.000337279 0.000008954 -0.000084110 23 1 0.000147896 -0.000279093 -0.000093936 24 1 0.000125164 0.000265675 -0.000106296 25 6 -0.000531368 -0.000255995 -0.000240487 26 1 -0.000024028 -0.000012931 -0.000027162 27 1 -0.000042268 -0.000011581 -0.000019903 28 6 -0.000403055 -0.000351877 -0.000170352 29 1 -0.000017230 -0.000025994 -0.000010051 30 1 -0.000023430 -0.000019922 -0.000019249 31 6 -0.000341862 -0.000298939 0.000041966 32 1 -0.000015620 -0.000023644 0.000002063 33 6 -0.000426325 -0.000296266 -0.000038676 34 6 -0.000520398 -0.000137518 -0.000023808 35 1 -0.000010435 0.000028384 -0.000037877 36 1 -0.000070194 -0.000003870 0.000002925 37 1 -0.000014877 -0.000040621 -0.000014771 38 6 -0.000310598 -0.000153502 0.000115877 39 1 -0.000026024 -0.000012990 0.000007130 40 7 -0.000645590 0.000031595 0.000067521 41 1 -0.000050198 0.000036890 0.000019736 42 1 -0.000015183 0.000034897 -0.000052828 43 1 -0.000001243 0.000019975 0.000010698 44 1 0.001011480 0.000616690 -0.000026462 45 1 -0.000018952 -0.000001540 0.000014663 46 6 -0.000123235 -0.000111995 0.000013309 47 1 -0.000003264 -0.000012087 -0.000005854 48 1 -0.000003110 -0.000003510 -0.000000951 49 6 -0.000080071 0.000012558 0.000027306 50 6 -0.000101891 0.000133488 0.000064893 51 1 -0.000015557 0.000003683 0.000003874 52 1 -0.000005659 0.000016541 0.000005470 53 1 -0.000002410 0.000004934 0.000002949 54 6 -0.000040734 -0.000010808 -0.000005174 55 1 -0.000001710 -0.000005586 -0.000002439 56 6 -0.000016687 0.000036423 -0.000014684 57 1 -0.000000426 0.000003235 -0.000001098 58 1 -0.000002853 0.000002073 -0.000001793 59 17 0.000033355 0.000112172 0.000002261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220148 RMS 0.000247473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14945 NET REACTION COORDINATE UP TO THIS POINT = 7.35780 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.530012 -0.217282 -0.233246 2 6 0 -2.206926 1.029650 -0.109895 3 6 0 -1.990939 -0.015797 0.740862 4 6 0 -1.724416 -1.385459 0.197221 5 6 0 -3.014860 -2.226186 0.177822 6 6 0 -4.050401 -1.525694 -0.688309 7 1 0 -2.096699 0.819853 -1.174008 8 1 0 -1.322892 -1.325907 -0.818140 9 1 0 -0.976815 -1.892158 0.816200 10 1 0 -2.806887 -3.216967 -0.233214 11 1 0 -3.390068 -2.386221 1.193048 12 1 0 -3.712823 -1.469066 -1.727582 13 6 0 -5.036001 0.734319 -1.257172 14 1 0 -4.456256 0.722384 -2.179210 15 1 0 -6.053646 0.398141 -1.509199 16 1 0 -5.133286 1.751906 -0.878247 17 6 0 -5.089815 -0.055784 1.133023 18 1 0 -5.052845 0.982040 1.468360 19 1 0 -6.155695 -0.321638 1.062921 20 1 0 -4.637603 -0.706256 1.878463 21 6 0 -1.955801 0.118104 2.232539 22 1 0 -0.913257 0.220899 2.553609 23 1 0 -2.501824 0.981459 2.610382 24 1 0 -2.338808 -0.779672 2.724323 25 6 0 -2.319657 2.480047 0.238653 26 1 0 -3.269948 2.881272 -0.138538 27 1 0 -2.325549 2.631269 1.320143 28 6 0 -1.190260 3.320372 -0.412341 29 1 0 -1.257259 3.212321 -1.500039 30 1 0 -1.409938 4.372184 -0.191059 31 6 0 1.091429 2.470737 -0.832338 32 1 0 0.728192 2.284988 -1.844704 33 6 0 0.215767 2.995285 0.040512 34 6 0 0.543364 3.365162 1.460421 35 1 0 -0.146149 2.896439 2.171276 36 1 0 1.554378 3.081283 1.750245 37 1 0 0.447903 4.447447 1.604648 38 6 0 2.524839 2.090235 -0.617087 39 1 0 2.873268 2.363273 0.381981 40 7 0 -6.302200 -3.733202 -0.830877 41 1 0 -5.895594 -4.400963 -1.478156 42 1 0 -6.445501 -4.227754 0.043595 43 1 0 -7.223624 -3.507731 -1.191349 44 1 0 -4.973290 -2.169442 -0.699335 45 1 0 3.144801 2.650767 -1.327214 46 6 0 2.742306 0.580097 -0.833868 47 1 0 2.102825 0.031403 -0.134587 48 1 0 2.399277 0.321234 -1.845579 49 6 0 4.169996 0.118670 -0.674704 50 6 0 5.143789 0.635452 -1.695206 51 1 0 5.349088 1.700979 -1.545600 52 1 0 6.099418 0.111974 -1.678308 53 1 0 4.727760 0.532080 -2.702812 54 6 0 4.482918 -0.715216 0.330142 55 1 0 3.686130 -1.038559 0.997367 56 6 0 5.818620 -1.285254 0.642484 57 1 0 6.082842 -1.136500 1.690150 58 1 0 6.617828 -0.888712 0.020554 59 17 0 5.826560 -3.084658 0.402480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2866346 0.0925311 0.0764181 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.9261247676 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000032 0.000045 -0.000023 Rot= 1.000000 -0.000008 0.000005 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95444329 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98352986D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95508489D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354571 0.000313952 0.000162804 2 6 -0.000531069 -0.000317015 -0.000170088 3 6 -0.000098845 -0.000168236 -0.000016311 4 6 0.000304167 -0.000139166 0.000066293 5 6 0.000295499 -0.000104293 -0.000237041 6 6 0.001748077 0.001264255 -0.000067079 7 1 -0.000007983 -0.000015193 0.000005692 8 1 0.000028826 0.000000860 0.000011843 9 1 0.000003733 0.000002013 0.000016590 10 1 0.000028255 0.000000573 -0.000020188 11 1 0.000023054 -0.000020593 -0.000028967 12 1 -0.000024139 -0.000034864 0.000103147 13 6 0.001033608 0.000309180 0.000266653 14 1 0.000190582 0.000017002 -0.000103318 15 1 0.000027119 0.000081211 0.000102492 16 1 0.000014690 0.000406216 0.000079869 17 6 0.000731042 0.000332110 0.000238995 18 1 0.000046007 0.000010358 0.000088625 19 1 0.000155523 0.000078375 -0.000001232 20 1 -0.000040730 0.000058540 -0.000078354 21 6 -0.000191029 -0.000076308 -0.000472375 22 1 0.000454182 0.000079371 0.000093905 23 1 -0.000292450 0.000374297 0.000107441 24 1 -0.000129749 -0.000382732 0.000154523 25 6 -0.000547182 -0.000241094 -0.000241527 26 1 -0.000011729 -0.000016245 -0.000023680 27 1 -0.000038580 -0.000009246 -0.000020783 28 6 -0.000404790 -0.000360764 -0.000176082 29 1 -0.000016966 -0.000024018 -0.000010576 30 1 -0.000024463 -0.000020005 -0.000017502 31 6 -0.000345941 -0.000305131 0.000039781 32 1 -0.000013612 -0.000020908 0.000003804 33 6 -0.000428441 -0.000298221 -0.000042155 34 6 -0.000522318 -0.000160430 -0.000085616 35 1 -0.000069698 -0.000007500 0.000022392 36 1 -0.000015023 -0.000022870 0.000009205 37 1 -0.000023845 0.000027401 -0.000015015 38 6 -0.000318427 -0.000158852 0.000117550 39 1 -0.000023691 -0.000011367 0.000010032 40 7 -0.000593276 0.000130613 0.000034788 41 1 -0.000035772 -0.000038713 -0.000028731 42 1 -0.000061006 -0.000045450 0.000031241 43 1 -0.000073171 0.000000978 -0.000000539 44 1 -0.001156390 -0.000672133 -0.000015525 45 1 -0.000020859 -0.000002127 0.000014934 46 6 -0.000127023 -0.000114917 0.000011919 47 1 -0.000003518 -0.000013140 -0.000004496 48 1 -0.000002390 -0.000002288 -0.000000456 49 6 -0.000085049 0.000011930 0.000027939 50 6 -0.000108176 0.000133531 0.000065507 51 1 -0.000013970 0.000008169 0.000002977 52 1 -0.000004945 0.000016877 0.000005979 53 1 -0.000001671 0.000005327 0.000004470 54 6 -0.000044132 -0.000013386 -0.000005371 55 1 -0.000000331 -0.000004771 -0.000003196 56 6 -0.000019986 0.000036835 -0.000014047 57 1 -0.000000067 0.000003717 -0.000001561 58 1 -0.000001319 0.000003825 -0.000002118 59 17 0.000034820 0.000114462 0.000002534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748077 RMS 0.000285720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14907 NET REACTION COORDINATE UP TO THIS POINT = 7.50687 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520602 -0.213267 -0.231654 2 6 0 -2.210623 1.027392 -0.110879 3 6 0 -1.991434 -0.017121 0.740748 4 6 0 -1.721899 -1.386407 0.197907 5 6 0 -3.012415 -2.227027 0.176175 6 6 0 -4.045634 -1.522627 -0.688495 7 1 0 -2.098665 0.817139 -1.174641 8 1 0 -1.318491 -1.326512 -0.816682 9 1 0 -0.975227 -1.892237 0.818634 10 1 0 -2.804401 -3.216971 -0.236816 11 1 0 -3.388015 -2.388753 1.190929 12 1 0 -3.709969 -1.467805 -1.728062 13 6 0 -5.028287 0.738314 -1.255390 14 1 0 -4.444783 0.731567 -2.175285 15 1 0 -6.042131 0.396870 -1.511671 16 1 0 -5.133977 1.755793 -0.875265 17 6 0 -5.083881 -0.053244 1.134239 18 1 0 -5.043506 0.983448 1.474079 19 1 0 -6.150493 -0.314851 1.059856 20 1 0 -4.636631 -0.708026 1.879181 21 6 0 -1.956726 0.117987 2.232085 22 1 0 -0.912973 0.226568 2.552565 23 1 0 -2.507795 0.980145 2.609347 24 1 0 -2.335368 -0.782702 2.724742 25 6 0 -2.323688 2.478061 0.236885 26 1 0 -3.273336 2.879315 -0.141574 27 1 0 -2.330591 2.629841 1.318276 28 6 0 -1.193362 3.317631 -0.413677 29 1 0 -1.259722 3.208910 -1.501355 30 1 0 -1.413267 4.369561 -0.193240 31 6 0 1.088773 2.468413 -0.832044 32 1 0 0.725994 2.281949 -1.844449 33 6 0 0.212476 2.992991 0.040183 34 6 0 0.539339 3.364043 1.459955 35 1 0 -0.151351 2.896818 2.170879 36 1 0 1.549920 3.079550 1.750870 37 1 0 0.444650 4.446675 1.602814 38 6 0 2.522389 2.088998 -0.616216 39 1 0 2.870011 2.361772 0.383206 40 7 0 -6.305925 -3.731606 -0.830385 41 1 0 -5.900270 -4.399685 -1.478083 42 1 0 -6.449376 -4.226566 0.043947 43 1 0 -7.227614 -3.505776 -1.190269 44 1 0 -4.976139 -2.165307 -0.699258 45 1 0 3.142166 2.650523 -1.325700 46 6 0 2.741290 0.579188 -0.833797 47 1 0 2.102089 0.029494 -0.135031 48 1 0 2.398760 0.320599 -1.845749 49 6 0 4.169299 0.118725 -0.674533 50 6 0 5.142898 0.636433 -1.694745 51 1 0 5.347213 1.702136 -1.544971 52 1 0 6.098994 0.113837 -1.677622 53 1 0 4.727223 0.532823 -2.702467 54 6 0 4.482547 -0.715339 0.330062 55 1 0 3.685842 -1.039340 0.997065 56 6 0 5.818434 -1.284993 0.642333 57 1 0 6.082741 -1.136073 1.689956 58 1 0 6.617484 -0.888323 0.020276 59 17 0 5.826597 -3.084402 0.402468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2868690 0.0925838 0.0764670 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.4818758366 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000044 0.000041 -0.000009 Rot= 1.000000 -0.000005 0.000003 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95455790 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97838628D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96497960D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001210757 0.000819424 0.000443559 2 6 -0.000499767 -0.000289750 -0.000136762 3 6 0.000017871 -0.000200111 -0.000008111 4 6 0.000380225 -0.000092139 0.000100444 5 6 0.000358980 -0.000112869 -0.000228089 6 6 -0.001095319 -0.000841142 0.000017129 7 1 -0.000005375 -0.000013982 -0.000013948 8 1 0.000019441 -0.000008822 0.000019853 9 1 0.000006877 0.000003281 0.000017556 10 1 0.000006133 0.000008822 -0.000023111 11 1 0.000003636 -0.000022881 -0.000004969 12 1 0.000102555 0.000086697 -0.000123339 13 6 0.001311946 0.001109497 0.000470174 14 1 0.000089493 0.000043675 -0.000059179 15 1 -0.000439288 -0.000113394 -0.000077962 16 1 0.000227943 -0.000324643 -0.000103182 17 6 0.000800223 0.000328316 0.000274614 18 1 0.000040001 -0.000240585 -0.000130462 19 1 0.000183618 0.000138739 0.000045928 20 1 -0.000052599 0.000107920 -0.000170792 21 6 -0.000045257 0.000055900 0.000352727 22 1 -0.000510774 -0.000006496 -0.000131307 23 1 0.000223982 -0.000400517 -0.000121245 24 1 0.000181090 0.000368515 -0.000163325 25 6 -0.000539111 -0.000286624 -0.000248443 26 1 -0.000017796 -0.000012168 -0.000022350 27 1 -0.000029459 -0.000007106 -0.000010917 28 6 -0.000420379 -0.000377803 -0.000186469 29 1 -0.000010107 -0.000018432 -0.000005281 30 1 -0.000015616 -0.000011862 -0.000015051 31 6 -0.000357249 -0.000315603 0.000042778 32 1 -0.000009839 -0.000015339 0.000002385 33 6 -0.000445799 -0.000306239 -0.000043451 34 6 -0.000574363 -0.000140303 -0.000029543 35 1 -0.000003153 0.000029295 -0.000036600 36 1 -0.000049422 -0.000009391 0.000006944 37 1 -0.000004745 -0.000032998 -0.000009917 38 6 -0.000331076 -0.000167401 0.000132237 39 1 -0.000018136 -0.000009596 0.000006621 40 7 -0.000638120 0.000120881 0.000024389 41 1 -0.000035925 0.000033821 0.000012989 42 1 -0.000012257 0.000017346 -0.000008305 43 1 0.000012441 0.000021510 0.000014288 44 1 0.001383003 0.000892633 0.000026780 45 1 -0.000010178 0.000000848 0.000011413 46 6 -0.000132953 -0.000121045 0.000009834 47 1 -0.000002847 -0.000008976 -0.000004529 48 1 -0.000001784 -0.000001381 -0.000001382 49 6 -0.000087650 0.000011236 0.000028543 50 6 -0.000115255 0.000150734 0.000073975 51 1 -0.000013572 0.000003247 0.000002120 52 1 -0.000001521 0.000013010 0.000004928 53 1 -0.000001595 0.000001631 0.000000898 54 6 -0.000046593 -0.000014298 -0.000007950 55 1 -0.000001899 -0.000004676 -0.000001856 56 6 -0.000019759 0.000038126 -0.000015924 57 1 -0.000000699 0.000001174 -0.000001361 58 1 -0.000002778 0.000000161 -0.000001713 59 17 0.000039799 0.000122132 0.000003722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383003 RMS 0.000295824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14836 NET REACTION COORDINATE UP TO THIS POINT = 7.65523 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.512127 -0.208402 -0.229547 2 6 0 -2.214302 1.025164 -0.112004 3 6 0 -1.991565 -0.018473 0.740675 4 6 0 -1.719309 -1.387273 0.198649 5 6 0 -3.009926 -2.227663 0.174451 6 6 0 -4.043661 -1.521639 -0.688891 7 1 0 -2.100255 0.814354 -1.175427 8 1 0 -1.313780 -1.327252 -0.815057 9 1 0 -0.973790 -1.892360 0.821357 10 1 0 -2.801844 -3.216689 -0.240713 11 1 0 -3.385959 -2.391862 1.188729 12 1 0 -3.705680 -1.463841 -1.728177 13 6 0 -5.020505 0.743616 -1.253231 14 1 0 -4.433609 0.741390 -2.171271 15 1 0 -6.032300 0.396660 -1.514799 16 1 0 -5.129737 1.758268 -0.872128 17 6 0 -5.077309 -0.050221 1.135314 18 1 0 -5.035171 0.985478 1.474758 19 1 0 -6.143534 -0.308432 1.060943 20 1 0 -4.631100 -0.705681 1.878900 21 6 0 -1.957499 0.117985 2.231690 22 1 0 -0.914742 0.228777 2.551445 23 1 0 -2.509680 0.978573 2.608457 24 1 0 -2.333662 -0.782722 2.724525 25 6 0 -2.327677 2.475986 0.235037 26 1 0 -3.276668 2.877296 -0.144850 27 1 0 -2.335851 2.628290 1.316338 28 6 0 -1.196391 3.314841 -0.415072 29 1 0 -1.262079 3.205361 -1.502714 30 1 0 -1.416623 4.366883 -0.195565 31 6 0 1.086206 2.466080 -0.831719 32 1 0 0.723897 2.278862 -1.844167 33 6 0 0.209251 2.990701 0.039862 34 6 0 0.535259 3.362965 1.459511 35 1 0 -0.157163 2.897885 2.170246 36 1 0 1.545041 3.077011 1.751937 37 1 0 0.442182 4.445978 1.600870 38 6 0 2.520013 2.087757 -0.615236 39 1 0 2.866690 2.360157 0.384613 40 7 0 -6.310027 -3.731459 -0.830180 41 1 0 -5.906093 -4.399552 -1.478774 42 1 0 -6.453822 -4.226952 0.043746 43 1 0 -7.231511 -3.503689 -1.189143 44 1 0 -4.968545 -2.158356 -0.699789 45 1 0 3.139685 2.650375 -1.323941 46 6 0 2.740367 0.578289 -0.833745 47 1 0 2.101402 0.027521 -0.135578 48 1 0 2.398388 0.320045 -1.845980 49 6 0 4.168702 0.118811 -0.674325 50 6 0 5.142088 0.637517 -1.694220 51 1 0 5.345126 1.703463 -1.544400 52 1 0 6.098777 0.116023 -1.676731 53 1 0 4.726854 0.533411 -2.702084 54 6 0 4.482255 -0.715457 0.330000 55 1 0 3.685601 -1.040199 0.996718 56 6 0 5.818337 -1.284719 0.642210 57 1 0 6.082718 -1.135628 1.689788 58 1 0 6.617200 -0.887920 0.020002 59 17 0 5.826774 -3.084095 0.402477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870715 0.0926326 0.0765107 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.0713476497 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000058 0.000072 -0.000031 Rot= 1.000000 -0.000005 0.000005 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95467117 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97866915D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96945555D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001326191 0.000459020 -0.000048843 2 6 -0.000519216 -0.000387069 -0.000143336 3 6 -0.000079062 -0.000138425 -0.000026480 4 6 0.000335191 -0.000153125 0.000106801 5 6 0.000296929 -0.000115140 -0.000262657 6 6 0.002190181 0.001549339 -0.000122871 7 1 -0.000007148 -0.000002143 0.000013653 8 1 0.000007628 0.000001284 0.000012086 9 1 -0.000013661 0.000001399 -0.000000382 10 1 0.000014977 0.000007065 -0.000001885 11 1 0.000016418 -0.000009091 -0.000025408 12 1 -0.000098014 -0.000075884 0.000164445 13 6 0.001183729 -0.000280616 -0.000167273 14 1 -0.000011124 -0.000057988 0.000017293 15 1 0.000169206 0.000208268 0.000166671 16 1 -0.000141558 0.000816168 0.000300662 17 6 0.001167873 0.000582756 -0.000057904 18 1 0.000084516 0.000396273 0.000278730 19 1 -0.000443237 -0.000178328 -0.000124007 20 1 0.000105848 -0.000271229 0.000335276 21 6 -0.000142424 -0.000083133 -0.000156252 22 1 0.000095607 0.000063470 0.000021558 23 1 -0.000067828 0.000054049 0.000012759 24 1 0.000011892 -0.000045190 0.000042737 25 6 -0.000584336 -0.000279013 -0.000267307 26 1 0.000008202 -0.000006854 -0.000007149 27 1 -0.000015338 -0.000003553 -0.000011644 28 6 -0.000436774 -0.000398049 -0.000197284 29 1 -0.000004352 -0.000010193 -0.000003712 30 1 -0.000007525 -0.000007189 -0.000008819 31 6 -0.000370730 -0.000329590 0.000046759 32 1 -0.000002510 -0.000007849 0.000003318 33 6 -0.000466934 -0.000315754 -0.000045472 34 6 -0.000593037 -0.000144954 -0.000005159 35 1 0.000027625 0.000045867 -0.000051889 36 1 -0.000077087 0.000009658 -0.000000815 37 1 0.000011609 -0.000061759 -0.000006887 38 6 -0.000346682 -0.000178057 0.000145794 39 1 -0.000008980 -0.000005963 0.000004168 40 7 -0.000637553 0.000164510 0.000077638 41 1 -0.000030373 -0.000035313 -0.000018962 42 1 -0.000029030 -0.000022078 -0.000018043 43 1 -0.000040162 -0.000002023 -0.000002571 44 1 -0.001476125 -0.000954567 -0.000065521 45 1 -0.000006421 -0.000000495 0.000011268 46 6 -0.000140878 -0.000128074 0.000006136 47 1 0.000001898 -0.000002502 -0.000004977 48 1 0.000001912 0.000001956 0.000000761 49 6 -0.000095249 0.000010643 0.000028703 50 6 -0.000123514 0.000160489 0.000073685 51 1 -0.000008357 0.000000130 -0.000001002 52 1 -0.000003850 0.000013885 0.000004975 53 1 0.000004085 0.000000643 0.000005228 54 6 -0.000052382 -0.000020638 -0.000009452 55 1 0.000001800 -0.000001704 -0.000002676 56 6 -0.000024783 0.000039919 -0.000018809 57 1 0.000001131 0.000002145 0.000000419 58 1 0.000000924 0.000002347 -0.000000108 59 17 0.000040862 0.000122247 0.000004031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190181 RMS 0.000340587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14760 NET REACTION COORDINATE UP TO THIS POINT = 7.80283 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.502722 -0.204154 -0.228336 2 6 0 -2.217851 1.022750 -0.112845 3 6 0 -1.991881 -0.019833 0.740728 4 6 0 -1.716839 -1.388321 0.199530 5 6 0 -3.007599 -2.228473 0.172887 6 6 0 -4.038706 -1.518454 -0.689145 7 1 0 -2.102151 0.811496 -1.175929 8 1 0 -1.309512 -1.328001 -0.813411 9 1 0 -0.972360 -1.892755 0.823869 10 1 0 -2.799570 -3.216686 -0.244136 11 1 0 -3.384178 -2.394267 1.186637 12 1 0 -3.703057 -1.462761 -1.728688 13 6 0 -5.012937 0.747339 -1.251857 14 1 0 -4.425335 0.748525 -2.168488 15 1 0 -6.021937 0.397662 -1.514724 16 1 0 -5.129145 1.763105 -0.869413 17 6 0 -5.071119 -0.047204 1.136520 18 1 0 -5.025208 0.987700 1.482197 19 1 0 -6.139436 -0.301988 1.055571 20 1 0 -4.631316 -0.708910 1.880589 21 6 0 -1.958022 0.117774 2.231386 22 1 0 -0.915488 0.229426 2.550599 23 1 0 -2.509860 0.978342 2.607460 24 1 0 -2.333451 -0.782097 2.725347 25 6 0 -2.331668 2.473847 0.233313 26 1 0 -3.280077 2.875182 -0.147608 27 1 0 -2.340624 2.626778 1.314504 28 6 0 -1.199603 3.312034 -0.416452 29 1 0 -1.264579 3.201948 -1.504078 30 1 0 -1.419983 4.364207 -0.197740 31 6 0 1.083469 2.463727 -0.831397 32 1 0 0.721739 2.275870 -1.843935 33 6 0 0.205835 2.988398 0.039507 34 6 0 0.531135 3.361828 1.459029 35 1 0 -0.161973 2.898079 2.169625 36 1 0 1.540341 3.075454 1.752457 37 1 0 0.438907 4.444879 1.599385 38 6 0 2.517478 2.086483 -0.614283 39 1 0 2.863367 2.358543 0.385936 40 7 0 -6.313443 -3.729820 -0.829725 41 1 0 -5.911326 -4.398555 -1.478942 42 1 0 -6.457287 -4.225637 0.044034 43 1 0 -7.235083 -3.500878 -1.187757 44 1 0 -4.971369 -2.155355 -0.700376 45 1 0 3.137066 2.650134 -1.322247 46 6 0 2.739265 0.577362 -0.833712 47 1 0 2.100573 0.025567 -0.136110 48 1 0 2.397856 0.319492 -1.846229 49 6 0 4.167917 0.118869 -0.674178 50 6 0 5.141113 0.638561 -1.693752 51 1 0 5.342926 1.704744 -1.543934 52 1 0 6.098405 0.118195 -1.675805 53 1 0 4.726430 0.533911 -2.701777 54 6 0 4.481815 -0.715586 0.329881 55 1 0 3.685260 -1.041018 0.996376 56 6 0 5.818097 -1.284419 0.642042 57 1 0 6.082557 -1.135166 1.689585 58 1 0 6.616826 -0.887494 0.019735 59 17 0 5.826794 -3.083801 0.402465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2873092 0.0926868 0.0765617 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.6355140418 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000065 0.000032 0.000003 Rot= 1.000000 -0.000006 0.000002 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95478647 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96343110D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97949273D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001342610 0.000779763 0.000510359 2 6 -0.000511912 -0.000325532 -0.000151513 3 6 0.000049103 -0.000238649 0.000021119 4 6 0.000405959 -0.000104647 0.000145844 5 6 0.000375638 -0.000078781 -0.000246863 6 6 -0.001169511 -0.000813373 0.000023519 7 1 0.000006371 -0.000005435 -0.000000691 8 1 0.000009919 -0.000003970 0.000011554 9 1 0.000006988 0.000004077 0.000017294 10 1 0.000001717 0.000005023 -0.000014635 11 1 -0.000004244 -0.000008794 -0.000001017 12 1 0.000123550 0.000079366 -0.000161274 13 6 0.001076126 0.001394677 0.000871000 14 1 0.000295760 0.000016207 -0.000414195 15 1 -0.000572682 -0.000160444 -0.000088046 16 1 0.000260883 -0.000554589 -0.000190149 17 6 0.000540474 0.000198528 0.000440570 18 1 -0.000022989 -0.000447121 -0.000221940 19 1 0.000566816 0.000260754 0.000142801 20 1 -0.000187735 0.000318749 -0.000423948 21 6 -0.000061307 -0.000009558 -0.000296123 22 1 0.000301546 0.000065759 0.000051452 23 1 -0.000230349 0.000271533 0.000081917 24 1 -0.000079167 -0.000301710 0.000102688 25 6 -0.000545488 -0.000296677 -0.000256985 26 1 -0.000011139 -0.000010107 -0.000014663 27 1 -0.000015085 -0.000001334 -0.000002913 28 6 -0.000435168 -0.000399766 -0.000197749 29 1 -0.000007226 -0.000010481 -0.000001058 30 1 -0.000010761 -0.000006321 -0.000009293 31 6 -0.000371014 -0.000327385 0.000050083 32 1 -0.000006378 -0.000008652 0.000002471 33 6 -0.000454288 -0.000311632 -0.000050090 34 6 -0.000588976 -0.000170266 -0.000105430 35 1 -0.000068831 -0.000013480 0.000037206 36 1 0.000025530 -0.000026690 0.000014084 37 1 -0.000008740 0.000044236 -0.000012516 38 6 -0.000347700 -0.000179719 0.000154279 39 1 -0.000012249 -0.000007133 0.000004067 40 7 -0.000630780 0.000162354 0.000000003 41 1 -0.000020527 0.000044355 0.000018598 42 1 -0.000003724 0.000019776 0.000004201 43 1 0.000012809 0.000023284 0.000017459 44 1 0.001391111 0.000930565 0.000041207 45 1 -0.000009358 -0.000001312 0.000008453 46 6 -0.000138607 -0.000124972 0.000004998 47 1 -0.000002508 -0.000005189 -0.000004465 48 1 -0.000002905 0.000000569 -0.000000520 49 6 -0.000092331 0.000011436 0.000029702 50 6 -0.000117371 0.000166918 0.000083373 51 1 -0.000011953 -0.000000699 -0.000001444 52 1 -0.000006018 0.000010500 0.000004104 53 1 0.000000229 -0.000000709 0.000001201 54 6 -0.000050225 -0.000018243 -0.000011771 55 1 -0.000002441 -0.000002283 -0.000001509 56 6 -0.000022018 0.000039322 -0.000015867 57 1 -0.000002459 0.000000622 -0.000001795 58 1 -0.000003332 -0.000000217 -0.000001518 59 17 0.000046358 0.000127498 0.000004373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394677 RMS 0.000316670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14680 NET REACTION COORDINATE UP TO THIS POINT = 7.94964 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.494039 -0.199238 -0.226363 2 6 0 -2.221503 1.020303 -0.113906 3 6 0 -1.991736 -0.021340 0.740763 4 6 0 -1.714073 -1.389264 0.200371 5 6 0 -3.005164 -2.228911 0.171122 6 6 0 -4.036654 -1.517244 -0.689653 7 1 0 -2.103595 0.808462 -1.176587 8 1 0 -1.304541 -1.328787 -0.811638 9 1 0 -0.970950 -1.893140 0.826768 10 1 0 -2.797143 -3.216338 -0.247719 11 1 0 -3.382257 -2.396732 1.184378 12 1 0 -3.698917 -1.459248 -1.729053 13 6 0 -5.005897 0.752308 -1.249875 14 1 0 -4.414135 0.758012 -2.165599 15 1 0 -6.013263 0.397330 -1.517375 16 1 0 -5.125056 1.765387 -0.866625 17 6 0 -5.065065 -0.044523 1.137478 18 1 0 -5.016410 0.988843 1.484263 19 1 0 -6.132702 -0.294454 1.056073 20 1 0 -4.627693 -0.707728 1.879734 21 6 0 -1.958320 0.117893 2.231078 22 1 0 -0.914553 0.238634 2.549151 23 1 0 -2.517916 0.975827 2.606524 24 1 0 -2.326402 -0.786440 2.725946 25 6 0 -2.335553 2.471642 0.231518 26 1 0 -3.283424 2.872953 -0.150547 27 1 0 -2.345483 2.625063 1.312617 28 6 0 -1.202655 3.309155 -0.417900 29 1 0 -1.267067 3.198302 -1.505482 30 1 0 -1.423475 4.361399 -0.200083 31 6 0 1.080897 2.461343 -0.831062 32 1 0 0.719642 2.272735 -1.843645 33 6 0 0.202584 2.986051 0.039157 34 6 0 0.526988 3.360698 1.458550 35 1 0 -0.167984 2.899211 2.169114 36 1 0 1.535447 3.072987 1.753486 37 1 0 0.436253 4.444208 1.597197 38 6 0 2.515063 2.085174 -0.613227 39 1 0 2.859938 2.356798 0.387447 40 7 0 -6.317403 -3.728988 -0.829471 41 1 0 -5.917128 -4.397859 -1.479444 42 1 0 -6.461236 -4.224816 0.044185 43 1 0 -7.238985 -3.498097 -1.186253 44 1 0 -4.964698 -2.147928 -0.701031 45 1 0 3.134493 2.649947 -1.320387 46 6 0 2.738339 0.576433 -0.833673 47 1 0 2.099864 0.023483 -0.136747 48 1 0 2.397466 0.318975 -1.846486 49 6 0 4.167327 0.118960 -0.673970 50 6 0 5.140302 0.639707 -1.693193 51 1 0 5.340572 1.706193 -1.543485 52 1 0 6.098254 0.120636 -1.674705 53 1 0 4.726168 0.534335 -2.701379 54 6 0 4.481526 -0.715728 0.329794 55 1 0 3.684995 -1.041931 0.995958 56 6 0 5.818003 -1.284146 0.641925 57 1 0 6.082477 -1.134692 1.689429 58 1 0 6.616534 -0.887055 0.019479 59 17 0 5.827020 -3.083502 0.402488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2875341 0.0927333 0.0766057 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1938526118 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000046 0.000084 -0.000025 Rot= 1.000000 -0.000003 0.000004 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95489975 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97298052D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98469122D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001307598 0.000476293 0.000062786 2 6 -0.000568946 -0.000400491 -0.000147677 3 6 -0.000017602 -0.000170702 0.000022453 4 6 0.000348866 -0.000175599 0.000111049 5 6 0.000283044 -0.000103944 -0.000278107 6 6 0.001969398 0.001388768 -0.000129087 7 1 -0.000001093 0.000004629 0.000004738 8 1 0.000001512 -0.000000954 0.000001523 9 1 -0.000016839 0.000001970 -0.000002587 10 1 0.000012631 -0.000007425 -0.000002495 11 1 0.000003520 -0.000012770 0.000009453 12 1 -0.000080260 -0.000036041 0.000144611 13 6 0.001369534 0.000023272 -0.000424365 14 1 -0.000333278 -0.000097944 0.000333196 15 1 0.000221441 0.000207774 0.000162752 16 1 -0.000129525 0.000562553 0.000203901 17 6 0.001170998 0.000640828 -0.000008835 18 1 0.000034708 0.000211187 0.000117115 19 1 -0.000385664 -0.000118561 -0.000088637 20 1 0.000114149 -0.000229927 0.000234560 21 6 0.000058816 0.000047337 0.000598072 22 1 -0.000827200 -0.000041190 -0.000203829 23 1 0.000403500 -0.000644695 -0.000181647 24 1 0.000294013 0.000663214 -0.000279121 25 6 -0.000585693 -0.000332867 -0.000262137 26 1 0.000011279 0.000003588 -0.000007053 27 1 -0.000003623 0.000000469 0.000006470 28 6 -0.000463561 -0.000432126 -0.000205869 29 1 0.000008204 -0.000002078 0.000000752 30 1 0.000004107 0.000006247 -0.000004160 31 6 -0.000390786 -0.000351061 0.000047462 32 1 0.000005803 0.000000288 0.000003004 33 6 -0.000491065 -0.000328715 -0.000048936 34 6 -0.000660089 -0.000146954 -0.000028246 35 1 0.000027801 0.000036109 -0.000043159 36 1 -0.000022290 -0.000004286 0.000010751 37 1 0.000021092 -0.000025203 -0.000000446 38 6 -0.000374233 -0.000195220 0.000166074 39 1 0.000002862 0.000000179 0.000003295 40 7 -0.000663619 0.000285154 0.000057946 41 1 -0.000012628 -0.000051193 -0.000035822 42 1 -0.000017950 -0.000047222 0.000019225 43 1 -0.000009337 -0.000014023 -0.000004818 44 1 -0.001220276 -0.000802238 -0.000023148 45 1 0.000011951 0.000006684 0.000004057 46 6 -0.000152912 -0.000139815 0.000000782 47 1 0.000005979 0.000003539 -0.000002682 48 1 0.000006899 0.000003564 0.000000157 49 6 -0.000104727 0.000010103 0.000028575 50 6 -0.000143424 0.000179268 0.000080721 51 1 -0.000002279 -0.000000625 -0.000001764 52 1 0.000007978 0.000006857 0.000002920 53 1 0.000006219 -0.000003339 0.000003277 54 6 -0.000061288 -0.000025375 -0.000013704 55 1 0.000003399 -0.000000627 -0.000001660 56 6 -0.000031751 0.000041781 -0.000019978 57 1 0.000003454 -0.000000762 0.000002122 58 1 0.000003190 -0.000000483 0.000000959 59 17 0.000047990 0.000132800 0.000005214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969398 RMS 0.000344104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14728 NET REACTION COORDINATE UP TO THIS POINT = 8.09692 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.484900 -0.194972 -0.225161 2 6 0 -2.225368 1.017731 -0.114832 3 6 0 -1.991776 -0.022716 0.740865 4 6 0 -1.711481 -1.390407 0.201311 5 6 0 -3.002798 -2.229665 0.169653 6 6 0 -4.031715 -1.514181 -0.690066 7 1 0 -2.105657 0.805557 -1.177209 8 1 0 -1.300353 -1.329635 -0.810019 9 1 0 -0.969388 -1.893729 0.829218 10 1 0 -2.795016 -3.216414 -0.250855 11 1 0 -3.380688 -2.398935 1.182401 12 1 0 -3.695258 -1.456984 -1.729513 13 6 0 -4.998464 0.756345 -1.248444 14 1 0 -4.409440 0.762781 -2.163459 15 1 0 -6.004372 0.400602 -1.514328 16 1 0 -5.121095 1.770052 -0.865415 17 6 0 -5.058432 -0.041149 1.138360 18 1 0 -5.008834 0.991678 1.487079 19 1 0 -6.126810 -0.289547 1.053976 20 1 0 -4.623753 -0.706758 1.880610 21 6 0 -1.958561 0.117776 2.230824 22 1 0 -0.916839 0.236404 2.548219 23 1 0 -2.515106 0.975218 2.605979 24 1 0 -2.327355 -0.783707 2.725873 25 6 0 -2.339650 2.469290 0.229857 26 1 0 -3.286935 2.871022 -0.152837 27 1 0 -2.349882 2.623241 1.310885 28 6 0 -1.206020 3.306175 -0.419263 29 1 0 -1.269563 3.195017 -1.506851 30 1 0 -1.426764 4.358581 -0.202016 31 6 0 1.078046 2.458859 -0.830661 32 1 0 0.717580 2.269893 -1.843451 33 6 0 0.198969 2.983521 0.038857 34 6 0 0.522738 3.359551 1.458072 35 1 0 -0.173601 2.900457 2.168823 36 1 0 1.530498 3.070304 1.754228 37 1 0 0.434242 4.443553 1.595136 38 6 0 2.512441 2.083843 -0.612179 39 1 0 2.856707 2.355193 0.388788 40 7 0 -6.320909 -3.727406 -0.829047 41 1 0 -5.921941 -4.396452 -1.479868 42 1 0 -6.464613 -4.224182 0.044237 43 1 0 -7.242657 -3.495802 -1.184995 44 1 0 -4.965478 -2.143891 -0.701470 45 1 0 3.131837 2.649651 -1.318626 46 6 0 2.737188 0.575466 -0.833616 47 1 0 2.099026 0.021492 -0.137236 48 1 0 2.396940 0.318435 -1.846737 49 6 0 4.166505 0.119041 -0.673798 50 6 0 5.139312 0.640811 -1.692668 51 1 0 5.338451 1.707509 -1.543017 52 1 0 6.097865 0.122813 -1.673702 53 1 0 4.725809 0.534809 -2.701043 54 6 0 4.481058 -0.715869 0.329669 55 1 0 3.684643 -1.042777 0.995617 56 6 0 5.817745 -1.283832 0.641772 57 1 0 6.082284 -1.134264 1.689255 58 1 0 6.616179 -0.886622 0.019269 59 17 0 5.827076 -3.083171 0.402465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2877866 0.0927887 0.0766580 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.8303392139 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000034 0.000048 -0.000003 Rot= 1.000000 -0.000004 0.000001 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95502158 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95501528D+02 **** Warning!!: The smallest alpha delta epsilon is 0.99438009D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001415443 0.000788836 0.000262989 2 6 -0.000520468 -0.000401396 -0.000133118 3 6 0.000041630 -0.000191528 -0.000012135 4 6 0.000404109 -0.000098132 0.000158411 5 6 0.000335571 -0.000051144 -0.000225199 6 6 -0.000452862 -0.000207480 -0.000007720 7 1 -0.000001035 -0.000005513 0.000011319 8 1 0.000012662 -0.000005316 0.000013155 9 1 0.000006130 0.000003187 0.000019233 10 1 0.000010251 0.000006339 -0.000012354 11 1 0.000002401 -0.000006540 -0.000013917 12 1 0.000054592 0.000011635 -0.000072793 13 6 0.000920013 0.000783342 0.000949338 14 1 0.000506159 -0.000022436 -0.000776576 15 1 -0.000614820 -0.000173661 -0.000075949 16 1 0.000160010 0.000000756 0.000057049 17 6 0.000813121 0.000364108 0.000001934 18 1 0.000057405 0.000099168 0.000071768 19 1 0.000020002 -0.000009804 -0.000003705 20 1 0.000012611 -0.000046441 0.000075681 21 6 -0.000173118 -0.000095432 -0.000574506 22 1 0.000686292 0.000127343 0.000157491 23 1 -0.000341766 0.000466666 0.000126473 24 1 -0.000163754 -0.000514308 0.000232149 25 6 -0.000535835 -0.000283076 -0.000238270 26 1 -0.000009850 -0.000016296 -0.000010646 27 1 -0.000022274 -0.000006116 -0.000001421 28 6 -0.000434152 -0.000405613 -0.000186601 29 1 -0.000014808 -0.000016993 -0.000001918 30 1 -0.000018282 -0.000013455 -0.000009548 31 6 -0.000367951 -0.000329669 0.000055071 32 1 -0.000011835 -0.000014418 0.000003481 33 6 -0.000466734 -0.000325089 -0.000039635 34 6 -0.000576376 -0.000122336 -0.000013667 35 1 0.000014714 0.000041777 -0.000047784 36 1 -0.000072748 0.000005583 -0.000001876 37 1 0.000002389 -0.000092996 -0.000014848 38 6 -0.000345411 -0.000179888 0.000146704 39 1 -0.000017652 -0.000009383 0.000008624 40 7 -0.000601004 0.000171866 0.000048293 41 1 -0.000023600 0.000049532 0.000022479 42 1 0.000000003 0.000039586 -0.000040528 43 1 -0.000004164 0.000016929 0.000010610 44 1 0.000752569 0.000466980 -0.000025655 45 1 -0.000018533 -0.000004986 0.000012119 46 6 -0.000139540 -0.000123909 0.000008059 47 1 -0.000003943 -0.000008103 -0.000005372 48 1 -0.000004915 -0.000000698 0.000000387 49 6 -0.000094782 0.000011777 0.000029657 50 6 -0.000116067 0.000156758 0.000082174 51 1 -0.000013664 0.000004450 0.000001280 52 1 -0.000008341 0.000011907 0.000005391 53 1 -0.000001950 0.000002260 0.000002005 54 6 -0.000052163 -0.000018650 -0.000012066 55 1 -0.000002811 -0.000003391 -0.000002121 56 6 -0.000024836 0.000040339 -0.000013397 57 1 -0.000003152 0.000002436 -0.000001867 58 1 -0.000004041 0.000002113 -0.000001528 59 17 0.000051160 0.000128524 0.000003397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415443 RMS 0.000271984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14722 NET REACTION COORDINATE UP TO THIS POINT = 8.24414 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.475024 -0.189363 -0.223571 2 6 0 -2.229376 1.015005 -0.115797 3 6 0 -1.991569 -0.024375 0.740943 4 6 0 -1.708628 -1.391453 0.202201 5 6 0 -3.000450 -2.229951 0.168061 6 6 0 -4.028819 -1.512211 -0.690516 7 1 0 -2.107417 0.802437 -1.177767 8 1 0 -1.295699 -1.330515 -0.808336 9 1 0 -0.967843 -1.894311 0.831957 10 1 0 -2.792890 -3.216123 -0.253801 11 1 0 -3.378991 -2.400616 1.180330 12 1 0 -3.691699 -1.454575 -1.729967 13 6 0 -4.991914 0.760798 -1.246827 14 1 0 -4.399894 0.770834 -2.162370 15 1 0 -5.997132 0.399707 -1.514946 16 1 0 -5.118362 1.773692 -0.863215 17 6 0 -5.052175 -0.038016 1.139254 18 1 0 -5.001255 0.993799 1.492659 19 1 0 -6.121106 -0.284577 1.049992 20 1 0 -4.622130 -0.707485 1.881527 21 6 0 -1.958414 0.117619 2.230494 22 1 0 -0.915034 0.243989 2.546676 23 1 0 -2.520531 0.973510 2.604894 24 1 0 -2.321250 -0.787163 2.727290 25 6 0 -2.343652 2.466889 0.228249 26 1 0 -3.290472 2.868828 -0.154961 27 1 0 -2.354196 2.621230 1.309220 28 6 0 -1.209323 3.303100 -0.420672 29 1 0 -1.272322 3.191441 -1.508224 30 1 0 -1.430344 4.355569 -0.204051 31 6 0 1.075251 2.456319 -0.830324 32 1 0 0.715349 2.266716 -1.843202 33 6 0 0.195461 2.981011 0.038480 34 6 0 0.518572 3.358317 1.457508 35 1 0 -0.178080 2.900406 2.168216 36 1 0 1.525843 3.069071 1.754469 37 1 0 0.430559 4.442129 1.593601 38 6 0 2.509847 2.082463 -0.611176 39 1 0 2.853309 2.353518 0.390141 40 7 0 -6.324491 -3.725985 -0.828774 41 1 0 -5.926315 -4.394934 -1.479977 42 1 0 -6.467835 -4.222672 0.044455 43 1 0 -7.246280 -3.493590 -1.183956 44 1 0 -4.961041 -2.137512 -0.702434 45 1 0 3.129017 2.649294 -1.316967 46 6 0 2.736123 0.574471 -0.833539 47 1 0 2.098250 0.019411 -0.137742 48 1 0 2.396374 0.317799 -1.846919 49 6 0 4.165789 0.119118 -0.673591 50 6 0 5.138403 0.641912 -1.692109 51 1 0 5.336419 1.708795 -1.542375 52 1 0 6.097426 0.124864 -1.672804 53 1 0 4.725359 0.535514 -2.700627 54 6 0 4.480675 -0.716013 0.329581 55 1 0 3.684313 -1.043659 0.995241 56 6 0 5.817567 -1.283520 0.641674 57 1 0 6.082089 -1.133763 1.689131 58 1 0 6.615832 -0.886125 0.019079 59 17 0 5.827269 -3.082839 0.402513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2880410 0.0928386 0.0767070 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3928812113 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000006 0.000051 -0.000014 Rot= 1.000000 -0.000004 0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95514136 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96639545D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001348690 0.000504078 0.000347450 2 6 -0.000623029 -0.000377340 -0.000167297 3 6 0.000056291 -0.000227920 0.000057196 4 6 0.000357217 -0.000169654 0.000110239 5 6 0.000272187 -0.000053911 -0.000230497 6 6 0.001032391 0.000804393 -0.000046061 7 1 0.000002173 -0.000011186 0.000003136 8 1 0.000027317 -0.000001909 0.000003511 9 1 -0.000003814 0.000005255 0.000012118 10 1 0.000023046 -0.000010100 -0.000021480 11 1 0.000007783 -0.000018516 0.000006608 12 1 0.000019016 0.000025161 0.000018836 13 6 0.000975792 0.000498015 -0.000380878 14 1 -0.000365484 -0.000068337 0.000310758 15 1 0.000416164 0.000224501 0.000170129 16 1 0.000026693 0.000042651 0.000028926 17 6 0.000598654 0.000372620 0.000310397 18 1 -0.000014103 -0.000252244 -0.000152468 19 1 0.000340886 0.000158040 0.000074491 20 1 -0.000025719 0.000152876 -0.000208389 21 6 0.000239100 0.000021163 0.000372391 22 1 -0.000590317 -0.000050147 -0.000176555 23 1 0.000155892 -0.000321596 -0.000083093 24 1 0.000197413 0.000391781 -0.000196717 25 6 -0.000537339 -0.000323334 -0.000202972 26 1 -0.000017192 -0.000009666 -0.000020882 27 1 -0.000026339 -0.000006509 -0.000001825 28 6 -0.000448527 -0.000417644 -0.000168761 29 1 -0.000008489 -0.000020202 -0.000008111 30 1 -0.000016711 -0.000009053 -0.000015238 31 6 -0.000378473 -0.000337913 0.000046367 32 1 -0.000007879 -0.000017685 0.000002953 33 6 -0.000457468 -0.000323472 -0.000044956 34 6 -0.000567659 -0.000206849 -0.000164547 35 1 -0.000128654 -0.000049566 0.000083705 36 1 0.000077138 -0.000047889 0.000027679 37 1 -0.000024282 0.000132453 -0.000012543 38 6 -0.000357430 -0.000184290 0.000146699 39 1 -0.000015863 -0.000007501 0.000008399 40 7 -0.000583839 0.000307091 0.000036784 41 1 -0.000016557 -0.000027426 -0.000030744 42 1 -0.000027056 -0.000032018 0.000030868 43 1 -0.000025317 -0.000003458 -0.000002069 44 1 -0.000472566 -0.000255680 0.000020282 45 1 -0.000004244 0.000004918 0.000007315 46 6 -0.000148735 -0.000132505 0.000010050 47 1 -0.000000740 -0.000008352 -0.000003092 48 1 0.000001162 -0.000001827 -0.000002047 49 6 -0.000103721 0.000009963 0.000029061 50 6 -0.000138965 0.000157861 0.000081670 51 1 -0.000009346 0.000011031 0.000004080 52 1 0.000010563 0.000007917 0.000004496 53 1 -0.000002585 0.000001510 -0.000000862 54 6 -0.000060028 -0.000021966 -0.000010501 55 1 0.000000329 -0.000004305 -0.000002558 56 6 -0.000031812 0.000041090 -0.000014412 57 1 0.000001291 0.000002210 0.000000471 58 1 -0.000000110 0.000001747 -0.000000753 59 17 0.000053205 0.000133648 0.000003238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348690 RMS 0.000253912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14910 NET REACTION COORDINATE UP TO THIS POINT = 8.39324 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.465958 -0.184925 -0.222177 2 6 0 -2.233724 1.012244 -0.116771 3 6 0 -1.991217 -0.025845 0.741065 4 6 0 -1.705762 -1.392595 0.203194 5 6 0 -2.998025 -2.230457 0.166592 6 6 0 -4.024338 -1.509282 -0.690922 7 1 0 -2.109773 0.799317 -1.178394 8 1 0 -1.290943 -1.331471 -0.806572 9 1 0 -0.966226 -1.894954 0.834716 10 1 0 -2.790601 -3.215926 -0.257054 11 1 0 -3.377315 -2.402734 1.178368 12 1 0 -3.687176 -1.451363 -1.730326 13 6 0 -4.984667 0.764874 -1.245744 14 1 0 -4.396867 0.774569 -2.161743 15 1 0 -5.988856 0.404820 -1.510389 16 1 0 -5.111221 1.777524 -0.862336 17 6 0 -5.045693 -0.034680 1.139971 18 1 0 -4.996153 0.996598 1.491890 19 1 0 -6.113102 -0.281346 1.051589 20 1 0 -4.614548 -0.702309 1.881492 21 6 0 -1.958140 0.117652 2.230222 22 1 0 -0.915966 0.245696 2.545345 23 1 0 -2.521780 0.971987 2.604387 24 1 0 -2.318538 -0.787062 2.727085 25 6 0 -2.347909 2.464396 0.226712 26 1 0 -3.294145 2.866790 -0.157234 27 1 0 -2.358977 2.619142 1.307632 28 6 0 -1.212769 3.299888 -0.421931 29 1 0 -1.275053 3.187632 -1.509467 30 1 0 -1.433942 4.352510 -0.206131 31 6 0 1.072334 2.453706 -0.829916 32 1 0 0.713040 2.263449 -1.842892 33 6 0 0.191834 2.978340 0.038233 34 6 0 0.514266 3.357080 1.457051 35 1 0 -0.184564 2.902005 2.168125 36 1 0 1.520874 3.065979 1.755533 37 1 0 0.428549 4.441761 1.590997 38 6 0 2.507157 2.081078 -0.610125 39 1 0 2.849844 2.351845 0.391541 40 7 0 -6.328123 -3.724186 -0.828419 41 1 0 -5.930548 -4.393024 -1.480218 42 1 0 -6.471209 -4.221595 0.044524 43 1 0 -7.250146 -3.491738 -1.183004 44 1 0 -4.959802 -2.131761 -0.702982 45 1 0 3.126203 2.648998 -1.315200 46 6 0 2.734971 0.573463 -0.833446 47 1 0 2.097412 0.017317 -0.138217 48 1 0 2.395813 0.317156 -1.847117 49 6 0 4.164978 0.119191 -0.673376 50 6 0 5.137403 0.643053 -1.691529 51 1 0 5.334362 1.710121 -1.541638 52 1 0 6.096964 0.126962 -1.671943 53 1 0 4.724827 0.536312 -2.700207 54 6 0 4.480214 -0.716173 0.329487 55 1 0 3.683944 -1.044579 0.994884 56 6 0 5.817324 -1.283207 0.641542 57 1 0 6.081895 -1.133306 1.688973 58 1 0 6.615443 -0.885639 0.018867 59 17 0 5.827382 -3.082502 0.402474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2883149 0.0928931 0.0767601 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0649072691 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000003 0.000073 -0.000007 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95526211 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94335174D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001400043 0.000753907 0.000036582 2 6 -0.000558194 -0.000428566 -0.000100871 3 6 0.000054090 -0.000159038 -0.000022491 4 6 0.000404946 -0.000112104 0.000137570 5 6 0.000299956 -0.000073353 -0.000200620 6 6 0.000142764 0.000164189 -0.000060327 7 1 -0.000014042 -0.000011195 0.000003508 8 1 0.000015932 -0.000008846 0.000027542 9 1 -0.000001063 -0.000000015 0.000017054 10 1 0.000010864 0.000019468 -0.000006078 11 1 0.000011244 -0.000012499 -0.000025592 12 1 0.000020296 -0.000002216 0.000006722 13 6 0.001089444 0.000668208 0.000955657 14 1 0.000470223 -0.000047047 -0.000663552 15 1 -0.000795717 -0.000274526 -0.000121742 16 1 0.000121360 0.000246507 0.000067055 17 6 0.001116110 0.000599503 -0.000300251 18 1 0.000106132 0.000405487 0.000202276 19 1 -0.000463014 -0.000184198 -0.000130895 20 1 0.000197649 -0.000337496 0.000429454 21 6 -0.000157279 -0.000006800 -0.000125932 22 1 0.000189577 0.000099843 0.000045109 23 1 0.000023358 -0.000027831 -0.000024549 24 1 0.000011916 -0.000078954 0.000052859 25 6 -0.000551035 -0.000302488 -0.000205582 26 1 0.000001319 -0.000019430 -0.000007690 27 1 -0.000028465 -0.000011289 -0.000014292 28 6 -0.000444614 -0.000424411 -0.000169412 29 1 -0.000015267 -0.000022547 -0.000002473 30 1 -0.000018331 -0.000020199 -0.000013335 31 6 -0.000371577 -0.000342937 0.000049297 32 1 -0.000011949 -0.000016880 0.000005135 33 6 -0.000478416 -0.000339542 -0.000030488 34 6 -0.000593262 -0.000109090 0.000040306 35 1 0.000068110 0.000070817 -0.000103420 36 1 -0.000115962 0.000011818 -0.000005644 37 1 0.000004949 -0.000131514 -0.000009927 38 6 -0.000346368 -0.000181345 0.000134955 39 1 -0.000020719 -0.000011486 0.000007621 40 7 -0.000552750 0.000248269 0.000039096 41 1 -0.000026310 0.000022284 0.000001983 42 1 -0.000016218 0.000013012 -0.000008745 43 1 -0.000014427 0.000017244 0.000006540 44 1 0.000288054 0.000160179 -0.000033891 45 1 -0.000018661 -0.000003563 0.000016234 46 6 -0.000144947 -0.000129839 0.000011836 47 1 -0.000003080 -0.000009588 -0.000005755 48 1 -0.000003274 -0.000000953 -0.000000156 49 6 -0.000100226 0.000008480 0.000030142 50 6 -0.000123665 0.000153397 0.000082033 51 1 -0.000014382 0.000005475 0.000003533 52 1 -0.000006127 0.000015134 0.000006048 53 1 -0.000003069 0.000004186 0.000001528 54 6 -0.000057348 -0.000020601 -0.000009159 55 1 -0.000001634 -0.000005071 -0.000002953 56 6 -0.000028661 0.000042136 -0.000011899 57 1 -0.000001662 0.000001981 -0.000001784 58 1 -0.000003206 0.000002331 -0.000001548 59 17 0.000056582 0.000133602 0.000003376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400043 RMS 0.000268090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14951 NET REACTION COORDINATE UP TO THIS POINT = 8.54274 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.455608 -0.179133 -0.220887 2 6 0 -2.238102 1.009386 -0.117684 3 6 0 -1.990897 -0.027480 0.741183 4 6 0 -1.702907 -1.393714 0.204193 5 6 0 -2.995742 -2.230783 0.165101 6 6 0 -4.020807 -1.506905 -0.691445 7 1 0 -2.112067 0.796145 -1.178934 8 1 0 -1.286296 -1.332521 -0.804764 9 1 0 -0.964771 -1.895669 0.837579 10 1 0 -2.788534 -3.215643 -0.259900 11 1 0 -3.375771 -2.404426 1.176356 12 1 0 -3.683312 -1.449042 -1.730784 13 6 0 -4.978791 0.769207 -1.244052 14 1 0 -4.389734 0.780338 -2.161323 15 1 0 -5.983568 0.403455 -1.508910 16 1 0 -5.108360 1.781988 -0.862094 17 6 0 -5.039145 -0.031239 1.140652 18 1 0 -4.988933 0.999534 1.497490 19 1 0 -6.107911 -0.277410 1.045702 20 1 0 -4.612920 -0.703449 1.883315 21 6 0 -1.957624 0.117440 2.229894 22 1 0 -0.915052 0.248858 2.543615 23 1 0 -2.521929 0.970968 2.603484 24 1 0 -2.315054 -0.787627 2.728227 25 6 0 -2.352027 2.461883 0.225223 26 1 0 -3.297682 2.864691 -0.159215 27 1 0 -2.363415 2.617015 1.306074 28 6 0 -1.216157 3.296619 -0.423254 29 1 0 -1.277845 3.183781 -1.510747 30 1 0 -1.437531 4.349349 -0.208203 31 6 0 1.069468 2.451075 -0.829570 32 1 0 0.710734 2.260151 -1.842618 33 6 0 0.188261 2.975730 0.037892 34 6 0 0.510067 3.355880 1.456494 35 1 0 -0.189266 2.902275 2.167457 36 1 0 1.516067 3.064322 1.755939 37 1 0 0.425298 4.440468 1.589367 38 6 0 2.504517 2.079674 -0.609157 39 1 0 2.846419 2.350155 0.392853 40 7 0 -6.331448 -3.722467 -0.828130 41 1 0 -5.934503 -4.391098 -1.480478 42 1 0 -6.474312 -4.220246 0.044621 43 1 0 -7.253526 -3.489436 -1.182100 44 1 0 -4.956451 -2.125806 -0.703904 45 1 0 3.123382 2.648648 -1.313536 46 6 0 2.733859 0.572439 -0.833377 47 1 0 2.096594 0.015242 -0.138712 48 1 0 2.395242 0.316486 -1.847316 49 6 0 4.164204 0.119238 -0.673164 50 6 0 5.136433 0.644150 -1.690956 51 1 0 5.332340 1.711382 -1.540885 52 1 0 6.096474 0.128983 -1.671106 53 1 0 4.724289 0.537121 -2.699783 54 6 0 4.479782 -0.716329 0.329417 55 1 0 3.683586 -1.045486 0.994536 56 6 0 5.817111 -1.282875 0.641455 57 1 0 6.081704 -1.132801 1.688855 58 1 0 6.615059 -0.885127 0.018678 59 17 0 5.827566 -3.082146 0.402535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2885869 0.0929444 0.0768112 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.6500074208 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000018 0.000028 -0.000021 Rot= 1.000000 -0.000003 0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95538418 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96501739D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001320663 0.000600939 0.000417373 2 6 -0.000660136 -0.000402161 -0.000153992 3 6 0.000068017 -0.000232623 0.000044961 4 6 0.000375544 -0.000168766 0.000140736 5 6 0.000286893 -0.000015887 -0.000206484 6 6 0.000681884 0.000594795 -0.000035536 7 1 0.000003992 -0.000016784 -0.000000616 8 1 0.000033515 -0.000002031 0.000010596 9 1 0.000001239 0.000005207 0.000014820 10 1 0.000023342 -0.000004250 -0.000025989 11 1 0.000010437 -0.000013405 -0.000011922 12 1 0.000031320 0.000022012 -0.000009265 13 6 0.000592568 0.000131532 -0.000533315 14 1 -0.000293422 -0.000032991 0.000209729 15 1 0.000692389 0.000324032 0.000228408 16 1 0.000033795 0.000177521 0.000130458 17 6 0.000445050 0.000204181 0.000418584 18 1 -0.000021470 -0.000314169 -0.000150080 19 1 0.000594259 0.000228384 0.000132382 20 1 -0.000113634 0.000344272 -0.000386225 21 6 0.000258627 -0.000098581 -0.000132483 22 1 0.000016207 0.000013311 -0.000033499 23 1 -0.000196507 0.000179004 0.000068508 24 1 0.000024229 -0.000068545 0.000013711 25 6 -0.000547029 -0.000316775 -0.000187351 26 1 -0.000024203 -0.000014932 -0.000016776 27 1 -0.000031724 -0.000011123 -0.000010722 28 6 -0.000447099 -0.000431113 -0.000157117 29 1 -0.000017593 -0.000026403 -0.000009586 30 1 -0.000023503 -0.000019982 -0.000016632 31 6 -0.000377121 -0.000341416 0.000052902 32 1 -0.000013911 -0.000023502 0.000001958 33 6 -0.000458203 -0.000335927 -0.000034091 34 6 -0.000533769 -0.000192546 -0.000114146 35 1 -0.000093032 -0.000019966 0.000045889 36 1 0.000003387 -0.000024641 0.000011915 37 1 -0.000022733 0.000057610 -0.000015378 38 6 -0.000350201 -0.000181702 0.000140426 39 1 -0.000022769 -0.000011635 0.000008105 40 7 -0.000526444 0.000273550 0.000050291 41 1 -0.000033984 0.000003028 -0.000003606 42 1 -0.000024539 0.000005351 -0.000016012 43 1 -0.000030084 0.000011217 0.000003595 44 1 -0.000174795 -0.000048921 -0.000002487 45 1 -0.000017103 -0.000001191 0.000011489 46 6 -0.000147746 -0.000130983 0.000010359 47 1 -0.000003911 -0.000013015 -0.000004236 48 1 -0.000002126 -0.000003578 -0.000001300 49 6 -0.000103360 0.000008104 0.000030481 50 6 -0.000132107 0.000154220 0.000081105 51 1 -0.000013679 0.000007890 0.000004280 52 1 -0.000001018 0.000013851 0.000005930 53 1 -0.000002346 0.000004254 0.000002753 54 6 -0.000060027 -0.000022298 -0.000008539 55 1 -0.000001249 -0.000005550 -0.000002844 56 6 -0.000030806 0.000041530 -0.000013392 57 1 -0.000000527 0.000004143 0.000000070 58 1 -0.000001928 0.000003434 -0.000000839 59 17 0.000058483 0.000134021 0.000002645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320663 RMS 0.000231306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14958 NET REACTION COORDINATE UP TO THIS POINT = 8.69233 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.446530 -0.174396 -0.219498 2 6 0 -2.242784 1.006470 -0.118599 3 6 0 -1.990409 -0.029039 0.741347 4 6 0 -1.699963 -1.394853 0.205286 5 6 0 -2.993413 -2.231027 0.163663 6 6 0 -4.016625 -1.503871 -0.691771 7 1 0 -2.114540 0.792898 -1.179489 8 1 0 -1.281301 -1.333566 -0.802816 9 1 0 -0.963276 -1.896390 0.840593 10 1 0 -2.786314 -3.215172 -0.263107 11 1 0 -3.374163 -2.406284 1.174385 12 1 0 -3.678890 -1.445837 -1.731049 13 6 0 -4.971892 0.772722 -1.243599 14 1 0 -4.387419 0.783534 -2.162135 15 1 0 -5.975530 0.408871 -1.503826 16 1 0 -5.101202 1.785994 -0.860744 17 6 0 -5.032889 -0.027822 1.141341 18 1 0 -4.984341 1.002399 1.497261 19 1 0 -6.099588 -0.274570 1.047660 20 1 0 -4.605043 -0.697593 1.883039 21 6 0 -1.956780 0.117530 2.229617 22 1 0 -0.913947 0.255301 2.541771 23 1 0 -2.526801 0.968755 2.602919 24 1 0 -2.308378 -0.790076 2.728810 25 6 0 -2.356302 2.459330 0.223830 26 1 0 -3.301376 2.862639 -0.161227 27 1 0 -2.368160 2.614762 1.304620 28 6 0 -1.219598 3.293277 -0.424427 29 1 0 -1.280700 3.179674 -1.511884 30 1 0 -1.441263 4.346130 -0.210321 31 6 0 1.066570 2.448447 -0.829128 32 1 0 0.708330 2.256673 -1.842204 33 6 0 0.184686 2.973083 0.037689 34 6 0 0.505845 3.354619 1.456066 35 1 0 -0.194617 2.902771 2.167152 36 1 0 1.511334 3.062509 1.756627 37 1 0 0.422022 4.439504 1.587437 38 6 0 2.501840 2.078280 -0.608102 39 1 0 2.842899 2.348412 0.394285 40 7 0 -6.334901 -3.720546 -0.827868 41 1 0 -5.939002 -4.389327 -1.480694 42 1 0 -6.477622 -4.218640 0.044676 43 1 0 -7.257139 -3.486984 -1.181127 44 1 0 -4.954426 -2.119678 -0.704882 45 1 0 3.120514 2.648344 -1.311767 46 6 0 2.732714 0.571428 -0.833286 47 1 0 2.095744 0.013105 -0.139234 48 1 0 2.394678 0.315843 -1.847516 49 6 0 4.163395 0.119295 -0.672939 50 6 0 5.135422 0.645294 -1.690355 51 1 0 5.330173 1.712722 -1.540119 52 1 0 6.096008 0.131151 -1.670191 53 1 0 4.723751 0.537919 -2.699340 54 6 0 4.479318 -0.716508 0.329331 55 1 0 3.683203 -1.046453 0.994163 56 6 0 5.816865 -1.282578 0.641329 57 1 0 6.081492 -1.132337 1.688703 58 1 0 6.614650 -0.884624 0.018472 59 17 0 5.827684 -3.081828 0.402484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2888695 0.0929974 0.0768645 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.3124160073 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000006 0.000084 0.000000 Rot= 1.000000 -0.000000 -0.000001 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95550602 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96584777D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001391769 0.000742201 -0.000021225 2 6 -0.000614977 -0.000435207 -0.000106274 3 6 0.000100541 -0.000177506 -0.000002444 4 6 0.000411953 -0.000125551 0.000141129 5 6 0.000303973 -0.000071403 -0.000200755 6 6 0.000343647 0.000193612 -0.000076333 7 1 -0.000024111 -0.000012258 0.000008858 8 1 0.000017587 -0.000009699 0.000022575 9 1 -0.000000195 -0.000003136 0.000017870 10 1 0.000007630 0.000015501 -0.000007963 11 1 0.000007841 -0.000012791 -0.000013797 12 1 0.000041060 0.000025134 -0.000001529 13 6 0.001082888 0.001179440 0.001071530 14 1 0.000381801 -0.000017321 -0.000442938 15 1 -0.000869549 -0.000339605 -0.000162632 16 1 0.000208281 -0.000180887 -0.000189589 17 6 0.001192086 0.000741890 -0.000230243 18 1 0.000079175 0.000276647 0.000117636 19 1 -0.000477019 -0.000170422 -0.000124182 20 1 0.000188680 -0.000315426 0.000386859 21 6 0.000049588 0.000081621 0.000280244 22 1 -0.000358440 0.000021392 -0.000092072 23 1 0.000269833 -0.000382156 -0.000117182 24 1 0.000162708 0.000298786 -0.000120593 25 6 -0.000567263 -0.000343911 -0.000197297 26 1 -0.000007584 -0.000014105 -0.000008298 27 1 -0.000025565 -0.000010799 -0.000002475 28 6 -0.000462463 -0.000461229 -0.000166213 29 1 -0.000012837 -0.000022696 -0.000001155 30 1 -0.000018156 -0.000015787 -0.000012396 31 6 -0.000386235 -0.000357354 0.000051579 32 1 -0.000011172 -0.000016682 0.000006185 33 6 -0.000476640 -0.000350635 -0.000037480 34 6 -0.000592539 -0.000165344 -0.000090302 35 1 -0.000055747 -0.000003811 0.000017238 36 1 0.000010448 -0.000031632 0.000017396 37 1 -0.000014615 0.000033679 -0.000012660 38 6 -0.000358114 -0.000190672 0.000139245 39 1 -0.000018144 -0.000009603 0.000008023 40 7 -0.000527135 0.000302409 0.000008787 41 1 -0.000024184 0.000008960 -0.000007159 42 1 -0.000024225 -0.000005257 0.000023752 43 1 -0.000011306 0.000023397 0.000009314 44 1 0.000146784 0.000109324 -0.000004446 45 1 -0.000013537 -0.000000382 0.000012601 46 6 -0.000150278 -0.000137289 0.000008833 47 1 -0.000002947 -0.000008697 -0.000004910 48 1 -0.000002563 -0.000000904 -0.000000308 49 6 -0.000104747 0.000006459 0.000031364 50 6 -0.000130200 0.000159894 0.000084799 51 1 -0.000014111 0.000004285 0.000002998 52 1 -0.000004921 0.000015225 0.000005554 53 1 -0.000001801 0.000003918 0.000002935 54 6 -0.000060670 -0.000023362 -0.000009147 55 1 -0.000001831 -0.000005011 -0.000002742 56 6 -0.000030928 0.000043293 -0.000011134 57 1 -0.000001649 0.000000734 -0.000001926 58 1 -0.000002723 0.000001771 -0.000001652 59 17 0.000062848 0.000138957 0.000004145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391769 RMS 0.000287534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14976 NET REACTION COORDINATE UP TO THIS POINT = 8.84209 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.436449 -0.168803 -0.218372 2 6 0 -2.247472 1.003499 -0.119511 3 6 0 -1.989791 -0.030623 0.741492 4 6 0 -1.697035 -1.396005 0.206345 5 6 0 -2.991133 -2.231340 0.162202 6 6 0 -4.012853 -1.501415 -0.692419 7 1 0 -2.117432 0.789625 -1.180032 8 1 0 -1.276569 -1.334683 -0.800948 9 1 0 -0.961817 -1.897250 0.843481 10 1 0 -2.784247 -3.214872 -0.265940 11 1 0 -3.372728 -2.407931 1.172382 12 1 0 -3.674471 -1.443056 -1.731570 13 6 0 -4.966547 0.777122 -1.241840 14 1 0 -4.382174 0.787402 -2.162105 15 1 0 -5.971576 0.408920 -1.500796 16 1 0 -5.095502 1.789859 -0.862348 17 6 0 -5.026213 -0.024155 1.141895 18 1 0 -4.978369 1.005764 1.500535 19 1 0 -6.093717 -0.271628 1.043301 20 1 0 -4.601438 -0.696503 1.884814 21 6 0 -1.955877 0.117424 2.229298 22 1 0 -0.913914 0.255873 2.540051 23 1 0 -2.524659 0.967849 2.602362 24 1 0 -2.305962 -0.789051 2.729329 25 6 0 -2.360524 2.456699 0.222427 26 1 0 -3.305002 2.860631 -0.162978 27 1 0 -2.372624 2.612450 1.303174 28 6 0 -1.223039 3.289826 -0.425668 29 1 0 -1.283521 3.175626 -1.513080 30 1 0 -1.444872 4.342816 -0.212354 31 6 0 1.063688 2.445743 -0.828752 32 1 0 0.705999 2.253321 -1.841895 33 6 0 0.181085 2.970297 0.037417 34 6 0 0.501604 3.353427 1.455539 35 1 0 -0.200994 2.904649 2.166962 36 1 0 1.506283 3.059246 1.757682 37 1 0 0.420323 4.439075 1.584741 38 6 0 2.499197 2.076858 -0.607130 39 1 0 2.839495 2.346729 0.395588 40 7 0 -6.338112 -3.718668 -0.827613 41 1 0 -5.943052 -4.387339 -1.481048 42 1 0 -6.480771 -4.217194 0.044734 43 1 0 -7.260370 -3.484267 -1.180202 44 1 0 -4.951571 -2.113543 -0.705823 45 1 0 3.117675 2.648003 -1.310104 46 6 0 2.731603 0.570390 -0.833222 47 1 0 2.094918 0.011025 -0.139737 48 1 0 2.394117 0.315169 -1.847725 49 6 0 4.162619 0.119340 -0.672715 50 6 0 5.134450 0.646427 -1.689751 51 1 0 5.328096 1.714027 -1.539345 52 1 0 6.095542 0.133256 -1.669305 53 1 0 4.723238 0.538735 -2.698891 54 6 0 4.478881 -0.716669 0.329269 55 1 0 3.682835 -1.047381 0.993808 56 6 0 5.816652 -1.282233 0.641258 57 1 0 6.081290 -1.131838 1.688603 58 1 0 6.614265 -0.884088 0.018305 59 17 0 5.827900 -3.081453 0.402546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2891554 0.0930481 0.0769160 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.9237974813 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000017 0.000034 -0.000027 Rot= 1.000000 -0.000000 0.000002 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95563128 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99982898D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315875 0.000674672 0.000320128 2 6 -0.000705195 -0.000458414 -0.000118317 3 6 0.000072341 -0.000198527 0.000020088 4 6 0.000392232 -0.000160055 0.000154692 5 6 0.000275827 -0.000002845 -0.000201839 6 6 0.000606982 0.000568530 -0.000056917 7 1 0.000009212 -0.000017056 -0.000013477 8 1 0.000031007 -0.000004573 0.000011892 9 1 0.000003798 -0.000001253 0.000018830 10 1 0.000023247 -0.000002701 -0.000021076 11 1 0.000010787 -0.000010890 -0.000013324 12 1 0.000008075 0.000002277 0.000018626 13 6 0.000719764 -0.000446246 -0.000732502 14 1 -0.000239728 -0.000032590 0.000195138 15 1 0.000582990 0.000293678 0.000207181 16 1 -0.000095451 0.000737304 0.000349055 17 6 0.000608378 0.000282051 0.000229060 18 1 0.000006534 -0.000094949 -0.000035148 19 1 0.000378340 0.000129904 0.000076478 20 1 -0.000051059 0.000196809 -0.000196484 21 6 0.000100102 -0.000101715 -0.000362337 22 1 0.000407799 0.000093992 0.000068897 23 1 -0.000252614 0.000313452 0.000089177 24 1 -0.000059687 -0.000298086 0.000128626 25 6 -0.000565299 -0.000328058 -0.000177188 26 1 -0.000019403 -0.000012112 -0.000012635 27 1 -0.000029207 -0.000013032 -0.000011355 28 6 -0.000463063 -0.000461377 -0.000152804 29 1 -0.000017663 -0.000026797 -0.000009158 30 1 -0.000020934 -0.000021512 -0.000015155 31 6 -0.000384998 -0.000361850 0.000059528 32 1 -0.000013738 -0.000022519 0.000001496 33 6 -0.000494489 -0.000365479 -0.000017112 34 6 -0.000591026 -0.000112550 0.000065829 35 1 0.000086353 0.000083249 -0.000122739 36 1 -0.000145191 0.000025458 -0.000012375 37 1 0.000008358 -0.000162373 -0.000013453 38 6 -0.000358701 -0.000188479 0.000139843 39 1 -0.000021391 -0.000011306 0.000008568 40 7 -0.000510710 0.000301289 0.000047455 41 1 -0.000034930 0.000005586 -0.000002318 42 1 -0.000021677 0.000007640 -0.000015610 43 1 -0.000021774 0.000017798 0.000003760 44 1 -0.000062423 -0.000009200 -0.000024174 45 1 -0.000017747 -0.000002523 0.000012091 46 6 -0.000150946 -0.000135733 0.000009967 47 1 -0.000003103 -0.000012378 -0.000004647 48 1 -0.000001929 -0.000003522 -0.000001289 49 6 -0.000106726 0.000006292 0.000030998 50 6 -0.000135925 0.000158058 0.000083906 51 1 -0.000013728 0.000006801 0.000004274 52 1 -0.000001915 0.000014635 0.000006232 53 1 -0.000001584 0.000004227 0.000003308 54 6 -0.000062861 -0.000024592 -0.000008974 55 1 -0.000000843 -0.000005623 -0.000002983 56 6 -0.000032696 0.000042315 -0.000012778 57 1 -0.000000234 0.000004524 0.000000751 58 1 -0.000001784 0.000003669 -0.000000388 59 17 0.000064369 0.000136707 0.000002682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315875 RMS 0.000245161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14937 NET REACTION COORDINATE UP TO THIS POINT = 8.99146 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.426934 -0.163521 -0.217123 2 6 0 -2.252486 1.000442 -0.120364 3 6 0 -1.989288 -0.032256 0.741678 4 6 0 -1.694116 -1.397158 0.207468 5 6 0 -2.988951 -2.231432 0.160885 6 6 0 -4.008763 -1.498292 -0.692736 7 1 0 -2.119870 0.786384 -1.180551 8 1 0 -1.271755 -1.335818 -0.799008 9 1 0 -0.960402 -1.898074 0.846511 10 1 0 -2.782246 -3.214344 -0.268773 11 1 0 -3.371291 -2.409409 1.170541 12 1 0 -3.670132 -1.440112 -1.731757 13 6 0 -4.960099 0.780356 -1.241672 14 1 0 -4.380187 0.790225 -2.163270 15 1 0 -5.964420 0.412330 -1.495600 16 1 0 -5.091391 1.795501 -0.861422 17 6 0 -5.020005 -0.020572 1.142479 18 1 0 -4.973752 1.008911 1.501916 19 1 0 -6.086135 -0.269010 1.043076 20 1 0 -4.595153 -0.692146 1.885134 21 6 0 -1.954608 0.117464 2.228998 22 1 0 -0.911435 0.263663 2.537632 23 1 0 -2.528783 0.965822 2.601618 24 1 0 -2.298064 -0.791937 2.730738 25 6 0 -2.364791 2.454084 0.221190 26 1 0 -3.308665 2.858723 -0.164580 27 1 0 -2.377068 2.610076 1.301882 28 6 0 -1.226504 3.286371 -0.426773 29 1 0 -1.286414 3.171457 -1.514149 30 1 0 -1.448565 4.339487 -0.214363 31 6 0 1.060777 2.443074 -0.828268 32 1 0 0.703592 2.249800 -1.841440 33 6 0 0.177486 2.967634 0.037247 34 6 0 0.497484 3.352205 1.455106 35 1 0 -0.204866 2.904239 2.166260 36 1 0 1.501663 3.058446 1.757898 37 1 0 0.416351 4.437385 1.583590 38 6 0 2.496533 2.075466 -0.606100 39 1 0 2.836083 2.345022 0.396953 40 7 0 -6.341288 -3.716737 -0.827379 41 1 0 -5.947516 -4.385579 -1.481438 42 1 0 -6.484067 -4.215781 0.044651 43 1 0 -7.263553 -3.481326 -1.179286 44 1 0 -4.948912 -2.107377 -0.706886 45 1 0 3.114782 2.647664 -1.308419 46 6 0 2.730460 0.569378 -0.833129 47 1 0 2.094082 0.008919 -0.140234 48 1 0 2.393546 0.314522 -1.847915 49 6 0 4.161801 0.119382 -0.672490 50 6 0 5.133437 0.647538 -1.689149 51 1 0 5.325971 1.715317 -1.538584 52 1 0 6.095057 0.135367 -1.668381 53 1 0 4.722720 0.539502 -2.698452 54 6 0 4.478404 -0.716857 0.329189 55 1 0 3.682447 -1.048338 0.993451 56 6 0 5.816393 -1.281941 0.641148 57 1 0 6.081059 -1.131384 1.688472 58 1 0 6.613855 -0.883590 0.018131 59 17 0 5.828014 -3.081138 0.402503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2894431 0.0931001 0.0769693 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.5647034688 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000002 0.000075 0.000001 Rot= 1.000000 -0.000001 -0.000002 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95575643 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10428118D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001416111 0.000778696 0.000119092 2 6 -0.000693794 -0.000454569 -0.000139285 3 6 0.000140913 -0.000215569 0.000028914 4 6 0.000418154 -0.000148208 0.000158471 5 6 0.000314243 -0.000025263 -0.000195626 6 6 0.000488186 0.000314873 -0.000057062 7 1 -0.000026260 -0.000012168 0.000030229 8 1 0.000026406 -0.000008147 0.000015031 9 1 0.000002420 0.000000076 0.000016955 10 1 0.000009199 0.000007778 -0.000017038 11 1 0.000004761 -0.000008961 -0.000007793 12 1 0.000051922 0.000032612 -0.000030464 13 6 0.000549981 0.001618603 0.001093613 14 1 0.000335404 0.000051966 -0.000387005 15 1 -0.000450672 -0.000202755 -0.000103568 16 1 0.000342439 -0.000886829 -0.000418903 17 6 0.000998604 0.000631875 -0.000031160 18 1 0.000044918 0.000068227 0.000019707 19 1 -0.000156979 -0.000044117 -0.000049999 20 1 0.000095184 -0.000086936 0.000124044 21 6 0.000388045 0.000018777 0.000318076 22 1 -0.000536972 -0.000050755 -0.000154684 23 1 0.000157737 -0.000291015 -0.000063499 24 1 0.000190022 0.000373109 -0.000169387 25 6 -0.000582123 -0.000358563 -0.000185622 26 1 -0.000019716 -0.000020058 -0.000007028 27 1 -0.000028515 -0.000012436 0.000001905 28 6 -0.000474217 -0.000488079 -0.000155837 29 1 -0.000017447 -0.000027775 -0.000001553 30 1 -0.000024499 -0.000018323 -0.000013804 31 6 -0.000397419 -0.000367441 0.000057116 32 1 -0.000015025 -0.000022627 0.000007121 33 6 -0.000466937 -0.000360826 -0.000041335 34 6 -0.000534519 -0.000237774 -0.000236174 35 1 -0.000206957 -0.000083894 0.000157803 36 1 0.000114574 -0.000063139 0.000033070 37 1 -0.000039416 0.000195527 -0.000017936 38 6 -0.000364315 -0.000193991 0.000139759 39 1 -0.000021414 -0.000010598 0.000009699 40 7 -0.000502081 0.000289204 0.000027303 41 1 -0.000029242 0.000019041 0.000002057 42 1 -0.000021224 0.000017221 -0.000008253 43 1 -0.000019749 0.000027623 0.000009759 44 1 0.000012292 0.000059936 -0.000002642 45 1 -0.000017206 -0.000000856 0.000011114 46 6 -0.000151522 -0.000139290 0.000008552 47 1 -0.000005303 -0.000011867 -0.000004162 48 1 -0.000003889 -0.000002520 -0.000000603 49 6 -0.000106004 0.000006061 0.000032156 50 6 -0.000131705 0.000158869 0.000086870 51 1 -0.000015467 0.000007764 0.000003986 52 1 -0.000004567 0.000014859 0.000006186 53 1 -0.000003195 0.000004426 0.000002839 54 6 -0.000061030 -0.000024277 -0.000008802 55 1 -0.000003126 -0.000005929 -0.000002604 56 6 -0.000031509 0.000043728 -0.000009638 57 1 -0.000002614 0.000001145 -0.000002369 58 1 -0.000003386 0.000002407 -0.000001823 59 17 0.000068500 0.000141149 0.000004233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618603 RMS 0.000291309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14974 NET REACTION COORDINATE UP TO THIS POINT = 9.14120 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.417399 -0.158181 -0.215953 2 6 0 -2.257543 0.997305 -0.121278 3 6 0 -1.988304 -0.033800 0.741846 4 6 0 -1.691046 -1.398309 0.208592 5 6 0 -2.986685 -2.231541 0.159445 6 6 0 -4.004847 -1.495488 -0.693290 7 1 0 -2.123136 0.782977 -1.181049 8 1 0 -1.266778 -1.336978 -0.797055 9 1 0 -0.958923 -1.899042 0.849484 10 1 0 -2.780183 -3.213822 -0.271713 11 1 0 -3.369841 -2.410899 1.168571 12 1 0 -3.665692 -1.437029 -1.732258 13 6 0 -4.955058 0.784409 -1.240328 14 1 0 -4.375644 0.793244 -2.164187 15 1 0 -5.960433 0.415252 -1.492263 16 1 0 -5.081490 1.797339 -0.863121 17 6 0 -5.013503 -0.016821 1.143026 18 1 0 -4.968262 1.012366 1.503854 19 1 0 -6.079562 -0.265993 1.040914 20 1 0 -4.589906 -0.689157 1.886262 21 6 0 -1.953207 0.117553 2.228661 22 1 0 -0.911432 0.265140 2.535868 23 1 0 -2.528545 0.964323 2.601324 24 1 0 -2.294197 -0.791295 2.730646 25 6 0 -2.369120 2.451354 0.219882 26 1 0 -3.312421 2.856700 -0.166130 27 1 0 -2.381640 2.607550 1.300554 28 6 0 -1.229994 3.282743 -0.427922 29 1 0 -1.289341 3.167079 -1.515240 30 1 0 -1.452313 4.336002 -0.216449 31 6 0 1.057876 2.440300 -0.827859 32 1 0 0.701151 2.246214 -1.841035 33 6 0 0.173888 2.964738 0.037039 34 6 0 0.493253 3.350944 1.454612 35 1 0 -0.211783 2.906380 2.166397 36 1 0 1.496716 3.055088 1.759145 37 1 0 0.414642 4.437215 1.580504 38 6 0 2.493873 2.074028 -0.605106 39 1 0 2.832592 2.343292 0.398311 40 7 0 -6.344406 -3.714708 -0.827207 41 1 0 -5.951744 -4.383618 -1.481801 42 1 0 -6.487176 -4.213920 0.044666 43 1 0 -7.266705 -3.478249 -1.178342 44 1 0 -4.946767 -2.100991 -0.708022 45 1 0 3.111879 2.647349 -1.306723 46 6 0 2.729361 0.568337 -0.833067 47 1 0 2.093256 0.006790 -0.140777 48 1 0 2.393004 0.313852 -1.848131 49 6 0 4.161038 0.119433 -0.672256 50 6 0 5.132469 0.648700 -1.688524 51 1 0 5.323769 1.716687 -1.537822 52 1 0 6.094639 0.137592 -1.667418 53 1 0 4.722230 0.540279 -2.697984 54 6 0 4.477973 -0.717026 0.329128 55 1 0 3.682072 -1.049303 0.993070 56 6 0 5.816184 -1.281600 0.641079 57 1 0 6.080850 -1.130886 1.688375 58 1 0 6.613465 -0.883036 0.017969 59 17 0 5.828247 -3.080767 0.402546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2897458 0.0931498 0.0770216 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.2085997007 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000003 0.000048 -0.000028 Rot= 1.000000 0.000001 0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95588363 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10720591D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001370951 0.000680485 0.000115023 2 6 -0.000747203 -0.000492094 -0.000084425 3 6 0.000099477 -0.000170348 -0.000004740 4 6 0.000423448 -0.000137484 0.000153336 5 6 0.000262565 -0.000021086 -0.000193261 6 6 0.000423592 0.000398233 -0.000064399 7 1 0.000000713 -0.000019177 -0.000024356 8 1 0.000025932 -0.000007969 0.000016900 9 1 0.000004326 -0.000010643 0.000022204 10 1 0.000017583 0.000008501 -0.000010768 11 1 0.000011229 -0.000008637 -0.000015020 12 1 0.000018499 0.000020768 0.000023585 13 6 0.001329422 -0.000713925 -0.000902413 14 1 -0.000316302 -0.000059610 0.000405599 15 1 0.000151509 0.000116180 0.000121820 16 1 -0.000283127 0.001303835 0.000471218 17 6 0.000824043 0.000480178 0.000127581 18 1 0.000017336 -0.000008273 -0.000004695 19 1 0.000117105 0.000037632 0.000015428 20 1 0.000006122 0.000061506 -0.000033738 21 6 -0.000119494 0.000064340 -0.000274955 22 1 0.000431578 0.000145985 0.000095022 23 1 -0.000005746 0.000065808 -0.000012605 24 1 -0.000037749 -0.000277565 0.000141643 25 6 -0.000592555 -0.000366089 -0.000163636 26 1 -0.000012020 -0.000003550 -0.000008730 27 1 -0.000024581 -0.000013941 -0.000011081 28 6 -0.000488016 -0.000499939 -0.000151460 29 1 -0.000014451 -0.000025803 -0.000006268 30 1 -0.000015993 -0.000020474 -0.000013730 31 6 -0.000400685 -0.000388258 0.000061888 32 1 -0.000011444 -0.000019687 0.000001690 33 6 -0.000520663 -0.000394141 -0.000009828 34 6 -0.000652678 -0.000093325 0.000097786 35 1 0.000128838 0.000098874 -0.000158575 36 1 -0.000144493 0.000019161 -0.000010638 37 1 0.000015252 -0.000182166 -0.000012133 38 6 -0.000372180 -0.000198641 0.000144373 39 1 -0.000018535 -0.000010329 0.000005444 40 7 -0.000514740 0.000357666 0.000015751 41 1 -0.000026454 0.000000679 -0.000010085 42 1 -0.000019127 -0.000008670 0.000020148 43 1 -0.000005437 0.000020893 0.000004367 44 1 0.000133467 0.000077664 -0.000005900 45 1 -0.000013931 -0.000001423 0.000011433 46 6 -0.000155734 -0.000143793 0.000008540 47 1 -0.000001492 -0.000009793 -0.000004782 48 1 -0.000000922 -0.000002982 -0.000001246 49 6 -0.000110130 0.000004716 0.000032120 50 6 -0.000140843 0.000165981 0.000087546 51 1 -0.000013013 0.000003722 0.000003646 52 1 -0.000001583 0.000015048 0.000005857 53 1 -0.000000363 0.000003630 0.000003569 54 6 -0.000065940 -0.000027117 -0.000009434 55 1 -0.000000323 -0.000005296 -0.000002997 56 6 -0.000034320 0.000043168 -0.000012232 57 1 0.000000176 0.000003684 0.000001263 58 1 -0.000001320 0.000003159 0.000000045 59 17 0.000070423 0.000140730 0.000003302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370951 RMS 0.000278573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14932 NET REACTION COORDINATE UP TO THIS POINT = 9.29053 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.407421 -0.152524 -0.215009 2 6 0 -2.262799 0.994197 -0.122055 3 6 0 -1.987781 -0.035453 0.742052 4 6 0 -1.688221 -1.399435 0.209689 5 6 0 -2.984669 -2.231616 0.158255 6 6 0 -4.001054 -1.492731 -0.693785 7 1 0 -2.125886 0.779758 -1.181512 8 1 0 -1.262216 -1.338163 -0.795181 9 1 0 -0.957629 -1.899962 0.852434 10 1 0 -2.778337 -3.213370 -0.274055 11 1 0 -3.368638 -2.412028 1.166862 12 1 0 -3.661015 -1.434080 -1.732471 13 6 0 -4.949086 0.787924 -1.239940 14 1 0 -4.374578 0.795772 -2.164694 15 1 0 -5.954681 0.415724 -1.486391 16 1 0 -5.081403 1.805258 -0.863701 17 6 0 -5.007300 -0.013071 1.143365 18 1 0 -4.964390 1.015771 1.505047 19 1 0 -6.072436 -0.264147 1.039118 20 1 0 -4.584205 -0.684909 1.887074 21 6 0 -1.951688 0.117512 2.228356 22 1 0 -0.908544 0.271678 2.533016 23 1 0 -2.529109 0.962792 2.600533 24 1 0 -2.286824 -0.793290 2.732731 25 6 0 -2.373341 2.448697 0.218809 26 1 0 -3.316003 2.854976 -0.167349 27 1 0 -2.385831 2.605077 1.299434 28 6 0 -1.233425 3.279195 -0.428933 29 1 0 -1.292203 3.162860 -1.516210 30 1 0 -1.455882 4.332598 -0.218331 31 6 0 1.055006 2.437600 -0.827359 32 1 0 0.698795 2.242744 -1.840578 33 6 0 0.170323 2.961979 0.036923 34 6 0 0.489218 3.349847 1.454182 35 1 0 -0.216713 2.907568 2.165830 36 1 0 1.491795 3.052709 1.759858 37 1 0 0.412522 4.436133 1.578582 38 6 0 2.491272 2.072650 -0.604126 39 1 0 2.829335 2.341661 0.399572 40 7 0 -6.347334 -3.712906 -0.826979 41 1 0 -5.955962 -4.381926 -1.482274 42 1 0 -6.490412 -4.212782 0.044536 43 1 0 -7.269482 -3.475121 -1.177539 44 1 0 -4.943200 -2.095076 -0.709009 45 1 0 3.109027 2.647006 -1.305132 46 6 0 2.728252 0.567336 -0.832985 47 1 0 2.092457 0.004754 -0.141249 48 1 0 2.392453 0.313199 -1.848319 49 6 0 4.160241 0.119468 -0.672034 50 6 0 5.131485 0.649786 -1.687927 51 1 0 5.321707 1.717937 -1.537073 52 1 0 6.094171 0.139661 -1.666502 53 1 0 4.721750 0.541022 -2.697552 54 6 0 4.477505 -0.717210 0.329057 55 1 0 3.681692 -1.050238 0.992726 56 6 0 5.815931 -1.281304 0.640995 57 1 0 6.080613 -1.130445 1.688276 58 1 0 6.613073 -0.882535 0.017836 59 17 0 5.828381 -3.080441 0.402523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2900305 0.0932003 0.0770735 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.8204750740 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000014 0.000070 -0.000001 Rot= 1.000000 0.000001 -0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95601159 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11028633D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001403412 0.000886747 0.000310900 2 6 -0.000804026 -0.000501294 -0.000147827 3 6 0.000148329 -0.000246969 0.000053106 4 6 0.000420874 -0.000191751 0.000181551 5 6 0.000333527 0.000045940 -0.000195182 6 6 0.000825224 0.000646255 -0.000080726 7 1 -0.000005614 -0.000011859 0.000024603 8 1 0.000029237 -0.000004833 0.000009791 9 1 0.000001676 0.000006072 0.000012001 10 1 0.000013049 -0.000009314 -0.000026427 11 1 0.000000955 -0.000007805 0.000000259 12 1 0.000019014 -0.000007322 -0.000009540 13 6 -0.000208084 0.001723350 0.001103156 14 1 0.000394748 0.000109323 -0.000560318 15 1 0.000157783 0.000027669 -0.000017465 16 1 0.000436686 -0.001454217 -0.000492912 17 6 0.000863971 0.000547010 -0.000062058 18 1 0.000037139 0.000084419 0.000032958 19 1 0.000041022 0.000008591 -0.000011033 20 1 0.000070468 -0.000032668 0.000057338 21 6 0.000732160 -0.000211560 0.000125420 22 1 -0.000407327 -0.000082985 -0.000150190 23 1 -0.000171464 0.000077143 0.000077269 24 1 0.000142753 0.000287947 -0.000151711 25 6 -0.000608682 -0.000362636 -0.000174373 26 1 -0.000026457 -0.000027701 -0.000005034 27 1 -0.000029312 -0.000012892 0.000002520 28 6 -0.000490340 -0.000526466 -0.000145950 29 1 -0.000020348 -0.000029309 -0.000003717 30 1 -0.000025982 -0.000020510 -0.000013273 31 6 -0.000408310 -0.000389935 0.000067217 32 1 -0.000017096 -0.000024729 0.000006676 33 6 -0.000498069 -0.000391179 -0.000026042 34 6 -0.000541876 -0.000184443 -0.000092246 35 1 -0.000066278 0.000004202 0.000024382 36 1 -0.000037200 -0.000004697 0.000006227 37 1 -0.000013945 -0.000000100 -0.000013737 38 6 -0.000374016 -0.000200464 0.000140419 39 1 -0.000021896 -0.000010490 0.000011817 40 7 -0.000484608 0.000296095 0.000043209 41 1 -0.000031939 0.000019040 0.000004372 42 1 -0.000021331 0.000026485 -0.000028369 43 1 -0.000027333 0.000025378 0.000008841 44 1 -0.000252224 -0.000064514 -0.000026754 45 1 -0.000020647 -0.000002382 0.000010990 46 6 -0.000152359 -0.000143461 0.000007922 47 1 -0.000006214 -0.000013659 -0.000003705 48 1 -0.000004312 -0.000003282 -0.000000930 49 6 -0.000107155 0.000005243 0.000032521 50 6 -0.000133976 0.000160663 0.000089814 51 1 -0.000015601 0.000009396 0.000004317 52 1 -0.000004844 0.000014659 0.000006707 53 1 -0.000003424 0.000004404 0.000002598 54 6 -0.000061946 -0.000026199 -0.000008817 55 1 -0.000003195 -0.000006124 -0.000002599 56 6 -0.000032191 0.000043892 -0.000008427 57 1 -0.000002806 0.000001978 -0.000002116 58 1 -0.000003426 0.000002937 -0.000001526 59 17 0.000073828 0.000142911 0.000004097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723350 RMS 0.000315046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14915 NET REACTION COORDINATE UP TO THIS POINT = 9.43967 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398470 -0.147301 -0.213752 2 6 0 -2.268167 0.990892 -0.122957 3 6 0 -1.986598 -0.036994 0.742230 4 6 0 -1.685064 -1.400626 0.210894 5 6 0 -2.982445 -2.231459 0.156872 6 6 0 -3.996766 -1.489188 -0.694148 7 1 0 -2.128975 0.776244 -1.182004 8 1 0 -1.257026 -1.339440 -0.793113 9 1 0 -0.956170 -1.901009 0.855564 10 1 0 -2.776401 -3.212578 -0.277169 11 1 0 -3.367182 -2.413393 1.164963 12 1 0 -3.656792 -1.431006 -1.732860 13 6 0 -4.944638 0.791196 -1.239225 14 1 0 -4.370240 0.798719 -2.166727 15 1 0 -5.950229 0.420629 -1.483454 16 1 0 -5.069413 1.804979 -0.864538 17 6 0 -5.001064 -0.009276 1.143915 18 1 0 -4.958871 1.019350 1.507256 19 1 0 -6.065709 -0.260876 1.037730 20 1 0 -4.578742 -0.681805 1.887908 21 6 0 -1.949635 0.117790 2.227986 22 1 0 -0.907666 0.275952 2.530811 23 1 0 -2.532207 0.960648 2.600336 24 1 0 -2.280282 -0.793703 2.732450 25 6 0 -2.377703 2.445916 0.217604 26 1 0 -3.319835 2.852900 -0.168747 27 1 0 -2.390491 2.602365 1.298228 28 6 0 -1.236926 3.275453 -0.430008 29 1 0 -1.295241 3.158126 -1.517214 30 1 0 -1.459804 4.328984 -0.220540 31 6 0 1.052115 2.434804 -0.826893 32 1 0 0.696220 2.238784 -1.840008 33 6 0 0.166770 2.959186 0.036743 34 6 0 0.485107 3.348559 1.453708 35 1 0 -0.221383 2.907620 2.165331 36 1 0 1.487161 3.051590 1.760396 37 1 0 0.408683 4.434721 1.576948 38 6 0 2.488629 2.071220 -0.603098 39 1 0 2.825755 2.339855 0.401027 40 7 0 -6.350329 -3.710755 -0.826889 41 1 0 -5.960366 -4.379840 -1.482930 42 1 0 -6.493539 -4.211061 0.044315 43 1 0 -7.272589 -3.471826 -1.176519 44 1 0 -4.942035 -2.088109 -0.710211 45 1 0 3.106090 2.646741 -1.303377 46 6 0 2.727190 0.566303 -0.832926 47 1 0 2.091649 0.002564 -0.141854 48 1 0 2.391959 0.312555 -1.848553 49 6 0 4.159505 0.119503 -0.671796 50 6 0 5.130538 0.650943 -1.687287 51 1 0 5.319346 1.719349 -1.536331 52 1 0 6.093842 0.142028 -1.665428 53 1 0 4.721321 0.541713 -2.697076 54 6 0 4.477085 -0.717401 0.328999 55 1 0 3.681315 -1.051251 0.992320 56 6 0 5.815724 -1.280995 0.640937 57 1 0 6.080395 -1.129969 1.688192 58 1 0 6.612683 -0.881998 0.017691 59 17 0 5.828599 -3.080108 0.402556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2903469 0.0932481 0.0771258 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1944.4832653303 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000006 0.000048 -0.000028 Rot= 1.000000 -0.000001 0.000002 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95614123 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11240551D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515411 0.000748256 -0.000035699 2 6 -0.000803395 -0.000532696 -0.000094808 3 6 0.000177527 -0.000171565 -0.000012376 4 6 0.000484840 -0.000110019 0.000172202 5 6 0.000251082 -0.000045640 -0.000195443 6 6 0.000098592 0.000114664 -0.000030998 7 1 -0.000021134 -0.000008563 0.000005097 8 1 0.000014598 -0.000008232 0.000020705 9 1 -0.000002439 -0.000013306 0.000017236 10 1 0.000005806 0.000034242 0.000004040 11 1 0.000011233 0.000000576 -0.000024363 12 1 0.000042504 0.000061367 -0.000016511 13 6 0.001912698 -0.000541096 -0.000936963 14 1 -0.000429490 -0.000087485 0.000635037 15 1 -0.000297865 -0.000096624 -0.000005417 16 1 -0.000384949 0.001475551 0.000457554 17 6 0.000946372 0.000581866 0.000223449 18 1 0.000004930 -0.000087671 -0.000056427 19 1 0.000004029 0.000023299 0.000007451 20 1 -0.000009831 0.000089494 -0.000058530 21 6 -0.000237971 0.000333439 -0.000053183 22 1 0.000197697 0.000144393 0.000064690 23 1 0.000333868 -0.000311348 -0.000142444 24 1 0.000028257 -0.000152207 0.000098484 25 6 -0.000639953 -0.000421772 -0.000161804 26 1 0.000000290 0.000004099 -0.000002471 27 1 -0.000012667 -0.000008210 -0.000007113 28 6 -0.000530118 -0.000552913 -0.000155903 29 1 -0.000005908 -0.000018559 0.000001377 30 1 -0.000007339 -0.000010858 -0.000012350 31 6 -0.000435826 -0.000419128 0.000065324 32 1 -0.000004800 -0.000013778 0.000004027 33 6 -0.000516972 -0.000407450 -0.000027967 34 6 -0.000631471 -0.000232523 -0.000189099 35 1 -0.000145923 -0.000061578 0.000110512 36 1 0.000114286 -0.000064641 0.000032697 37 1 -0.000021187 0.000181792 -0.000018048 38 6 -0.000397837 -0.000214609 0.000159931 39 1 -0.000011466 -0.000007684 -0.000001362 40 7 -0.000542697 0.000356729 0.000015255 41 1 -0.000018573 0.000014069 0.000001053 42 1 0.000000705 0.000009321 0.000003472 43 1 0.000015352 0.000028155 0.000006994 44 1 0.000412436 0.000197159 0.000007184 45 1 -0.000004309 0.000000800 0.000007731 46 6 -0.000163862 -0.000154367 0.000005050 47 1 0.000001647 -0.000002801 -0.000005409 48 1 0.000001117 -0.000000497 -0.000000538 49 6 -0.000113943 0.000003610 0.000033967 50 6 -0.000146403 0.000184223 0.000095883 51 1 -0.000010568 -0.000002259 0.000000665 52 1 -0.000001300 0.000013101 0.000004373 53 1 0.000002120 0.000000856 0.000003179 54 6 -0.000068911 -0.000031263 -0.000010938 55 1 0.000000369 -0.000003202 -0.000002686 56 6 -0.000035741 0.000044598 -0.000011843 57 1 0.000000429 0.000001418 0.000001331 58 1 -0.000000526 0.000001257 0.000000252 59 17 0.000077179 0.000146210 0.000004491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912698 RMS 0.000316846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14867 NET REACTION COORDINATE UP TO THIS POINT = 9.58834 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.388446 -0.141503 -0.212928 2 6 0 -2.273651 0.987725 -0.123681 3 6 0 -1.985771 -0.038589 0.742472 4 6 0 -1.682235 -1.401663 0.211985 5 6 0 -2.980581 -2.231437 0.155721 6 6 0 -3.993532 -1.486879 -0.694713 7 1 0 -2.132271 0.773047 -1.182353 8 1 0 -1.252603 -1.340555 -0.791272 9 1 0 -0.954970 -1.902076 0.858374 10 1 0 -2.774627 -3.212038 -0.279232 11 1 0 -3.366108 -2.414209 1.163304 12 1 0 -3.652179 -1.427904 -1.733124 13 6 0 -4.938762 0.794974 -1.238779 14 1 0 -4.369037 0.800963 -2.166747 15 1 0 -5.945241 0.420051 -1.478530 16 1 0 -5.069670 1.813037 -0.865931 17 6 0 -4.995054 -0.005499 1.144208 18 1 0 -4.955207 1.022736 1.507936 19 1 0 -6.058958 -0.258902 1.035900 20 1 0 -4.573121 -0.677217 1.888737 21 6 0 -1.948042 0.117807 2.227678 22 1 0 -0.905400 0.280925 2.528053 23 1 0 -2.530306 0.959151 2.599762 24 1 0 -2.273578 -0.794830 2.734339 25 6 0 -2.381920 2.443208 0.216645 26 1 0 -3.323388 2.851302 -0.169647 27 1 0 -2.394487 2.599831 1.297226 28 6 0 -1.240325 3.271798 -0.430927 29 1 0 -1.298026 3.153860 -1.518084 30 1 0 -1.463226 4.325510 -0.222332 31 6 0 1.049293 2.432062 -0.826401 32 1 0 0.693950 2.235432 -1.839584 33 6 0 0.163258 2.956230 0.036695 34 6 0 0.481127 3.347476 1.453298 35 1 0 -0.228663 2.911063 2.165733 36 1 0 1.482219 3.047253 1.761940 37 1 0 0.408629 4.435095 1.573291 38 6 0 2.486081 2.069848 -0.602152 39 1 0 2.822614 2.338267 0.402214 40 7 0 -6.353058 -3.709033 -0.826697 41 1 0 -5.964435 -4.378260 -1.483339 42 1 0 -6.496393 -4.209582 0.044289 43 1 0 -7.275075 -3.468437 -1.175672 44 1 0 -4.937929 -2.082609 -0.711355 45 1 0 3.103292 2.646410 -1.301827 46 6 0 2.726125 0.565323 -0.832872 47 1 0 2.090884 0.000594 -0.142346 48 1 0 2.391456 0.311941 -1.848770 49 6 0 4.158746 0.119558 -0.671585 50 6 0 5.129594 0.652043 -1.686700 51 1 0 5.317267 1.720624 -1.535690 52 1 0 6.093435 0.144160 -1.664455 53 1 0 4.720933 0.542343 -2.696664 54 6 0 4.476645 -0.717567 0.328916 55 1 0 3.680956 -1.052148 0.991965 56 6 0 5.815495 -1.280686 0.640854 57 1 0 6.080168 -1.129537 1.688097 58 1 0 6.612325 -0.881494 0.017568 59 17 0 5.828769 -3.079762 0.402530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2906318 0.0932967 0.0771766 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.0794292953 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000012 0.000076 -0.000005 Rot= 1.000000 0.000004 -0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95627736 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11465680D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426594 0.000862678 0.000296239 2 6 -0.000918894 -0.000565298 -0.000112625 3 6 0.000122470 -0.000230655 0.000049509 4 6 0.000423044 -0.000210884 0.000184754 5 6 0.000336623 0.000081910 -0.000198143 6 6 0.001077135 0.000877319 -0.000114677 7 1 0.000018644 -0.000014634 -0.000010628 8 1 0.000027096 -0.000003946 0.000000161 9 1 0.000007093 -0.000000410 0.000017194 10 1 0.000016945 -0.000026839 -0.000024897 11 1 -0.000002416 -0.000010022 0.000012193 12 1 -0.000002146 -0.000031602 0.000029842 13 6 -0.000291613 0.001278256 0.000801107 14 1 0.000341248 0.000117185 -0.000490474 15 1 0.000441831 0.000134422 0.000076097 16 1 0.000263883 -0.001105135 -0.000371036 17 6 0.000911150 0.000615126 -0.000133066 18 1 0.000025138 0.000123024 0.000057821 19 1 0.000048152 -0.000005445 -0.000016736 20 1 0.000064319 -0.000055690 0.000078713 21 6 0.000767719 -0.000350222 -0.000083795 22 1 -0.000099757 -0.000038337 -0.000080901 23 1 -0.000339192 0.000304100 0.000139181 24 1 0.000072501 0.000140472 -0.000073690 25 6 -0.000643073 -0.000385045 -0.000164047 26 1 -0.000022833 -0.000021721 -0.000003383 27 1 -0.000024596 -0.000012764 0.000005182 28 6 -0.000514813 -0.000579141 -0.000143102 29 1 -0.000018394 -0.000026252 -0.000004810 30 1 -0.000020415 -0.000019927 -0.000008339 31 6 -0.000419351 -0.000426712 0.000076934 32 1 -0.000015662 -0.000019377 0.000002416 33 6 -0.000561533 -0.000443752 0.000004040 34 6 -0.000676527 -0.000030640 0.000188213 35 1 0.000231117 0.000161555 -0.000250919 36 1 -0.000243308 0.000059744 -0.000029468 37 1 0.000033024 -0.000343383 -0.000005066 38 6 -0.000390667 -0.000212994 0.000146034 39 1 -0.000017124 -0.000007938 0.000012846 40 7 -0.000485684 0.000377632 0.000007086 41 1 -0.000025992 -0.000001759 -0.000009001 42 1 -0.000027457 -0.000008963 0.000017905 43 1 -0.000019004 0.000015759 0.000008129 44 1 -0.000399812 -0.000147279 -0.000014001 45 1 -0.000018761 -0.000002690 0.000009289 46 6 -0.000154048 -0.000151563 0.000003494 47 1 -0.000005951 -0.000013416 -0.000002134 48 1 -0.000003452 -0.000003513 -0.000001201 49 6 -0.000109246 0.000004390 0.000033427 50 6 -0.000139415 0.000167699 0.000093298 51 1 -0.000013440 0.000009379 0.000003499 52 1 -0.000003722 0.000013341 0.000006398 53 1 -0.000001620 0.000003433 0.000003252 54 6 -0.000063898 -0.000028509 -0.000010199 55 1 -0.000002777 -0.000005686 -0.000002071 56 6 -0.000033531 0.000043760 -0.000007852 57 1 -0.000002152 0.000002466 -0.000001291 58 1 -0.000002539 0.000003171 -0.000000855 59 17 0.000079092 0.000145320 0.000004153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426594 RMS 0.000309544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14843 NET REACTION COORDINATE UP TO THIS POINT = 9.73677 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.379075 -0.135945 -0.211886 2 6 0 -2.279524 0.984272 -0.124527 3 6 0 -1.984680 -0.040224 0.742653 4 6 0 -1.679107 -1.402887 0.213091 5 6 0 -2.978419 -2.231171 0.154540 6 6 0 -3.988910 -1.483062 -0.695122 7 1 0 -2.135154 0.769639 -1.182866 8 1 0 -1.247986 -1.341756 -0.789501 9 1 0 -0.953338 -1.903184 0.861114 10 1 0 -2.772984 -3.211374 -0.281676 11 1 0 -3.364847 -2.414981 1.161641 12 1 0 -3.647842 -1.425125 -1.733517 13 6 0 -4.934786 0.798124 -1.238161 14 1 0 -4.365710 0.804358 -2.168476 15 1 0 -5.940691 0.422928 -1.474487 16 1 0 -5.062576 1.814527 -0.867447 17 6 0 -4.988874 -0.001516 1.144458 18 1 0 -4.951052 1.026536 1.509842 19 1 0 -6.052085 -0.256627 1.033772 20 1 0 -4.567827 -0.673612 1.889622 21 6 0 -1.945583 0.118005 2.227295 22 1 0 -0.903386 0.286224 2.525567 23 1 0 -2.533369 0.957286 2.599259 24 1 0 -2.266304 -0.795429 2.734739 25 6 0 -2.386334 2.440372 0.215587 26 1 0 -3.327215 2.849572 -0.170511 27 1 0 -2.398628 2.597063 1.296168 28 6 0 -1.243872 3.267950 -0.431908 29 1 0 -1.301034 3.149458 -1.519033 30 1 0 -1.466919 4.321792 -0.224099 31 6 0 1.046379 2.429212 -0.825850 32 1 0 0.691505 2.231719 -1.839041 33 6 0 0.159609 2.953343 0.036588 34 6 0 0.477165 3.346312 1.452812 35 1 0 -0.231491 2.910421 2.164823 36 1 0 1.477681 3.046854 1.761797 37 1 0 0.404655 4.432932 1.572497 38 6 0 2.483472 2.068432 -0.601166 39 1 0 2.819384 2.336639 0.403471 40 7 0 -6.355841 -3.706948 -0.826596 41 1 0 -5.968254 -4.376130 -1.483957 42 1 0 -6.499492 -4.208461 0.043915 43 1 0 -7.277924 -3.465644 -1.174956 44 1 0 -4.936603 -2.075554 -0.712149 45 1 0 3.100306 2.646031 -1.300314 46 6 0 2.725074 0.564292 -0.832782 47 1 0 2.090128 -0.001501 -0.142829 48 1 0 2.390946 0.311274 -1.848948 49 6 0 4.158015 0.119588 -0.671338 50 6 0 5.128684 0.653110 -1.686072 51 1 0 5.315251 1.721870 -1.534979 52 1 0 6.093013 0.146195 -1.663472 53 1 0 4.720528 0.543014 -2.696197 54 6 0 4.476223 -0.717761 0.328873 55 1 0 3.680595 -1.053076 0.991630 56 6 0 5.815276 -1.280403 0.640821 57 1 0 6.079934 -1.129110 1.688046 58 1 0 6.611960 -0.881001 0.017481 59 17 0 5.828964 -3.079448 0.402570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2909530 0.0933439 0.0772286 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.7377785404 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000002 0.000049 -0.000025 Rot= 1.000000 -0.000000 0.000001 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95641852 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11633429D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001593617 0.000966059 0.000138114 2 6 -0.000907799 -0.000594614 -0.000137310 3 6 0.000251425 -0.000200837 0.000011390 4 6 0.000492568 -0.000110686 0.000184249 5 6 0.000260967 0.000035939 -0.000181680 6 6 0.000077003 0.000174463 -0.000006925 7 1 -0.000029099 -0.000011032 0.000049085 8 1 0.000036890 -0.000010723 0.000007464 9 1 0.000012014 -0.000011853 0.000028265 10 1 0.000013514 0.000021163 -0.000017770 11 1 0.000008166 0.000003628 -0.000014612 12 1 0.000057319 0.000060441 -0.000056815 13 6 0.001304678 0.000173186 -0.000515940 14 1 -0.000300519 -0.000029373 0.000364112 15 1 -0.000078265 -0.000079162 -0.000066941 16 1 -0.000150151 0.000511950 0.000227435 17 6 0.000855360 0.000556346 0.000146539 18 1 0.000023971 -0.000050312 -0.000050166 19 1 0.000082654 0.000045271 0.000011122 20 1 0.000019943 0.000076089 -0.000040841 21 6 0.000002959 0.000380206 0.000010193 22 1 0.000003013 0.000076165 -0.000010349 23 1 0.000311331 -0.000311069 -0.000124882 24 1 0.000060057 -0.000099192 0.000056928 25 6 -0.000651174 -0.000417659 -0.000150426 26 1 -0.000023405 -0.000014841 -0.000003709 27 1 -0.000028848 -0.000017209 0.000002274 28 6 -0.000539262 -0.000579985 -0.000133632 29 1 -0.000020357 -0.000036134 -0.000002201 30 1 -0.000027510 -0.000018684 -0.000015994 31 6 -0.000445051 -0.000423993 0.000075672 32 1 -0.000017522 -0.000032126 0.000007498 33 6 -0.000504327 -0.000421133 -0.000029604 34 6 -0.000513235 -0.000310656 -0.000339881 35 1 -0.000316124 -0.000137031 0.000256785 36 1 0.000183677 -0.000081322 0.000045207 37 1 -0.000050949 0.000310963 -0.000028851 38 6 -0.000400327 -0.000213919 0.000146594 39 1 -0.000022455 -0.000011130 0.000009175 40 7 -0.000510389 0.000300336 0.000061038 41 1 -0.000017079 0.000031647 0.000001529 42 1 0.000002804 0.000052684 -0.000041458 43 1 -0.000010953 0.000037972 0.000003744 44 1 0.000387834 0.000218243 -0.000010324 45 1 -0.000015426 0.000000066 0.000007036 46 6 -0.000160774 -0.000152321 0.000009487 47 1 -0.000002851 -0.000011727 -0.000004991 48 1 -0.000002384 -0.000004746 -0.000000863 49 6 -0.000112127 0.000005364 0.000034202 50 6 -0.000145281 0.000166772 0.000092229 51 1 -0.000015092 0.000009947 0.000006288 52 1 0.000003248 0.000012479 0.000006738 53 1 -0.000003223 0.000004102 0.000002669 54 6 -0.000064531 -0.000027825 -0.000009409 55 1 -0.000002338 -0.000006747 -0.000002701 56 6 -0.000033672 0.000044782 -0.000009581 57 1 -0.000001310 0.000002692 0.000000690 58 1 -0.000002624 0.000003005 -0.000000139 59 17 0.000081424 0.000146081 0.000004245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593617 RMS 0.000272169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14934 NET REACTION COORDINATE UP TO THIS POINT = 9.88612 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.369091 -0.129781 -0.210829 2 6 0 -2.285614 0.980833 -0.125283 3 6 0 -1.983466 -0.041807 0.742908 4 6 0 -1.676041 -1.403868 0.214182 5 6 0 -2.976533 -2.230783 0.153398 6 6 0 -3.985688 -1.480290 -0.695493 7 1 0 -2.138486 0.766335 -1.183131 8 1 0 -1.243427 -1.342808 -0.787748 9 1 0 -0.951917 -1.904287 0.863863 10 1 0 -2.771283 -3.210520 -0.283859 11 1 0 -3.363653 -2.415477 1.160074 12 1 0 -3.643635 -1.422002 -1.733776 13 6 0 -4.929298 0.801554 -1.238128 14 1 0 -4.363530 0.807006 -2.169248 15 1 0 -5.935312 0.423408 -1.471581 16 1 0 -5.059705 1.819412 -0.868150 17 6 0 -4.983016 0.002370 1.144797 18 1 0 -4.947042 1.029987 1.511220 19 1 0 -6.045452 -0.254012 1.031920 20 1 0 -4.562701 -0.669673 1.890325 21 6 0 -1.943654 0.118183 2.226911 22 1 0 -0.901324 0.290583 2.522537 23 1 0 -2.531577 0.955740 2.598846 24 1 0 -2.259325 -0.796427 2.736119 25 6 0 -2.390778 2.437537 0.214689 26 1 0 -3.331006 2.847937 -0.171240 27 1 0 -2.402830 2.594313 1.295273 28 6 0 -1.247386 3.264069 -0.432702 29 1 0 -1.303969 3.145008 -1.519786 30 1 0 -1.470495 4.318098 -0.225751 31 6 0 1.043491 2.426354 -0.825342 32 1 0 0.689088 2.228129 -1.838550 33 6 0 0.156049 2.950204 0.036595 34 6 0 0.473298 3.345049 1.452388 35 1 0 -0.238732 2.913657 2.165588 36 1 0 1.473070 3.042915 1.763223 37 1 0 0.404270 4.433222 1.568687 38 6 0 2.480889 2.067053 -0.600263 39 1 0 2.816242 2.335120 0.404599 40 7 0 -6.358513 -3.705179 -0.826478 41 1 0 -5.971538 -4.374207 -1.484273 42 1 0 -6.502070 -4.206783 0.043824 43 1 0 -7.280511 -3.462976 -1.174363 44 1 0 -4.933080 -2.069296 -0.713169 45 1 0 3.097373 2.645676 -1.298908 46 6 0 2.724028 0.563307 -0.832700 47 1 0 2.089411 -0.003471 -0.143253 48 1 0 2.390420 0.310591 -1.849107 49 6 0 4.157281 0.119655 -0.671115 50 6 0 5.127770 0.654174 -1.685492 51 1 0 5.313356 1.723080 -1.534260 52 1 0 6.092558 0.148127 -1.662610 53 1 0 4.720075 0.543755 -2.695766 54 6 0 4.475810 -0.717909 0.328808 55 1 0 3.680262 -1.053941 0.991301 56 6 0 5.815069 -1.280084 0.640750 57 1 0 6.079714 -1.128676 1.687967 58 1 0 6.611621 -0.880477 0.017375 59 17 0 5.829165 -3.079090 0.402541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2912608 0.0933912 0.0772804 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.3662512252 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000007 0.000066 -0.000014 Rot= 1.000000 0.000003 -0.000000 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95656425 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11810044D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001579588 0.000781517 0.000120903 2 6 -0.001011386 -0.000604960 -0.000099062 3 6 0.000144854 -0.000211664 0.000039446 4 6 0.000463519 -0.000172846 0.000161678 5 6 0.000290198 0.000052268 -0.000177289 6 6 0.000934582 0.000796537 -0.000061093 7 1 -0.000006257 -0.000027811 -0.000006984 8 1 0.000040691 -0.000007755 0.000017757 9 1 0.000007125 -0.000013449 0.000024431 10 1 0.000021191 0.000003401 -0.000015430 11 1 0.000010857 -0.000006627 -0.000008463 12 1 0.000024388 0.000011841 0.000025010 13 6 0.000302421 0.000836873 0.000381115 14 1 0.000152761 0.000093019 -0.000176803 15 1 0.000239605 0.000017877 0.000057552 16 1 0.000025750 -0.000353093 -0.000193499 17 6 0.000927022 0.000657200 -0.000013531 18 1 0.000027545 0.000042157 0.000022767 19 1 0.000045434 0.000016276 -0.000034033 20 1 0.000055514 0.000037990 0.000006875 21 6 0.000592402 -0.000345170 -0.000113478 22 1 0.000074198 0.000018280 -0.000027530 23 1 -0.000252563 0.000242472 0.000105808 24 1 0.000069893 0.000127164 -0.000063408 25 6 -0.000671173 -0.000410766 -0.000140192 26 1 -0.000026494 -0.000021455 -0.000001962 27 1 -0.000038718 -0.000024608 -0.000006977 28 6 -0.000536035 -0.000602689 -0.000120296 29 1 -0.000028312 -0.000043599 -0.000004527 30 1 -0.000029701 -0.000036525 -0.000014359 31 6 -0.000427846 -0.000447988 0.000072945 32 1 -0.000023068 -0.000031973 0.000004729 33 6 -0.000575331 -0.000476773 0.000014922 34 6 -0.000707260 -0.000045778 0.000178476 35 1 0.000215421 0.000144616 -0.000243655 36 1 -0.000204186 0.000028206 -0.000017430 37 1 0.000014150 -0.000291968 -0.000014390 38 6 -0.000392565 -0.000212484 0.000135275 39 1 -0.000028036 -0.000013147 0.000011383 40 7 -0.000475032 0.000391857 -0.000008130 41 1 -0.000025573 -0.000000160 -0.000014553 42 1 -0.000026590 -0.000014683 0.000041895 43 1 -0.000017792 0.000024555 0.000002997 44 1 -0.000266770 -0.000084128 0.000004353 45 1 -0.000027221 -0.000003203 0.000012961 46 6 -0.000153981 -0.000154260 0.000009855 47 1 -0.000007721 -0.000019065 -0.000002716 48 1 -0.000004927 -0.000006887 -0.000002521 49 6 -0.000108928 0.000003620 0.000034528 50 6 -0.000139153 0.000156854 0.000091171 51 1 -0.000017431 0.000013633 0.000007459 52 1 -0.000002369 0.000017130 0.000007953 53 1 -0.000005316 0.000006748 0.000002259 54 6 -0.000062949 -0.000026720 -0.000006887 55 1 -0.000003189 -0.000008448 -0.000003173 56 6 -0.000032501 0.000043877 -0.000006048 57 1 -0.000002145 0.000003931 -0.000000988 58 1 -0.000003181 0.000005218 -0.000000946 59 17 0.000082591 0.000145567 0.000003850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579588 RMS 0.000276697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15024 NET REACTION COORDINATE UP TO THIS POINT = 10.03636 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.359044 -0.123879 -0.210024 2 6 0 -2.292071 0.977267 -0.126041 3 6 0 -1.982245 -0.043435 0.743133 4 6 0 -1.672926 -1.404986 0.215236 5 6 0 -2.974527 -2.230449 0.152367 6 6 0 -3.981264 -1.476683 -0.695923 7 1 0 -2.141973 0.762929 -1.183504 8 1 0 -1.239005 -1.343944 -0.786083 9 1 0 -0.950361 -1.905483 0.866455 10 1 0 -2.769663 -3.209817 -0.285822 11 1 0 -3.362485 -2.415864 1.158592 12 1 0 -3.639074 -1.419098 -1.734136 13 6 0 -4.925346 0.804974 -1.237483 14 1 0 -4.360952 0.811071 -2.170252 15 1 0 -5.930738 0.423261 -1.467408 16 1 0 -5.057456 1.822952 -0.870309 17 6 0 -4.977013 0.006443 1.144787 18 1 0 -4.943682 1.033744 1.512341 19 1 0 -6.038656 -0.252019 1.029215 20 1 0 -4.557376 -0.665203 1.891034 21 6 0 -1.941108 0.118269 2.226529 22 1 0 -0.898969 0.295296 2.520387 23 1 0 -2.533470 0.954217 2.598191 24 1 0 -2.252964 -0.796559 2.736380 25 6 0 -2.395264 2.434673 0.213792 26 1 0 -3.334803 2.846437 -0.171827 27 1 0 -2.406900 2.591476 1.294373 28 6 0 -1.250927 3.260092 -0.433530 29 1 0 -1.306974 3.140498 -1.520579 30 1 0 -1.474093 4.314275 -0.227372 31 6 0 1.040597 2.423465 -0.824806 32 1 0 0.686620 2.224379 -1.838000 33 6 0 0.152442 2.947203 0.036557 34 6 0 0.469483 3.343919 1.451933 35 1 0 -0.241412 2.913080 2.164864 36 1 0 1.468834 3.042404 1.763096 37 1 0 0.400502 4.431294 1.567656 38 6 0 2.478338 2.065678 -0.599398 39 1 0 2.813170 2.333634 0.405672 40 7 0 -6.361054 -3.703233 -0.826354 41 1 0 -5.974679 -4.372130 -1.484715 42 1 0 -6.504802 -4.205718 0.043549 43 1 0 -7.283060 -3.460585 -1.173897 44 1 0 -4.931192 -2.062535 -0.713761 45 1 0 3.094407 2.645282 -1.297610 46 6 0 2.723010 0.562296 -0.832605 47 1 0 2.088707 -0.005450 -0.143648 48 1 0 2.389909 0.309865 -1.849249 49 6 0 4.156570 0.119673 -0.670876 50 6 0 5.126884 0.655151 -1.684912 51 1 0 5.311559 1.724196 -1.533526 52 1 0 6.092092 0.149914 -1.661795 53 1 0 4.719601 0.544476 -2.695329 54 6 0 4.475402 -0.718085 0.328782 55 1 0 3.679925 -1.054802 0.991015 56 6 0 5.814858 -1.279804 0.640726 57 1 0 6.079502 -1.128265 1.687925 58 1 0 6.611271 -0.879996 0.017298 59 17 0 5.829347 -3.078776 0.402579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2915834 0.0934378 0.0773319 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.0162522897 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000019 0.000050 -0.000025 Rot= 1.000000 0.000002 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95671519 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11962027D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001603281 0.001108835 0.000256066 2 6 -0.001038897 -0.000651377 -0.000099030 3 6 0.000251243 -0.000196789 -0.000001868 4 6 0.000506518 -0.000145146 0.000184439 5 6 0.000301399 0.000109624 -0.000165948 6 6 0.000259635 0.000381643 -0.000054010 7 1 -0.000017353 -0.000030494 0.000015330 8 1 0.000053140 -0.000013102 0.000015510 9 1 0.000021700 -0.000013473 0.000034363 10 1 0.000020417 0.000007748 -0.000033066 11 1 0.000007594 0.000000548 -0.000013188 12 1 0.000052471 0.000031376 -0.000029146 13 6 0.000646667 0.000426474 -0.000257625 14 1 -0.000151599 0.000031434 0.000136025 15 1 0.000303816 0.000038569 -0.000023219 16 1 -0.000026992 -0.000034473 0.000083632 17 6 0.000831817 0.000594849 -0.000036701 18 1 0.000043042 0.000060933 0.000003261 19 1 0.000133287 0.000041009 -0.000003599 20 1 0.000067113 0.000009505 0.000043322 21 6 0.000112831 0.000478421 -0.000069700 22 1 0.000011781 0.000046621 -0.000028982 23 1 0.000274451 -0.000247769 -0.000113704 24 1 0.000058531 -0.000235840 0.000137003 25 6 -0.000691758 -0.000425432 -0.000132443 26 1 -0.000044137 -0.000026462 -0.000002368 27 1 -0.000047037 -0.000029878 -0.000002830 28 6 -0.000549645 -0.000620159 -0.000112511 29 1 -0.000034309 -0.000054245 -0.000005826 30 1 -0.000042123 -0.000041017 -0.000020438 31 6 -0.000449786 -0.000441798 0.000081005 32 1 -0.000028236 -0.000046135 0.000008542 33 6 -0.000519956 -0.000455688 -0.000010416 34 6 -0.000480206 -0.000302058 -0.000304514 35 1 -0.000299866 -0.000113898 0.000227879 36 1 0.000114559 -0.000067174 0.000028472 37 1 -0.000057281 0.000249521 -0.000031676 38 6 -0.000396597 -0.000211174 0.000131570 39 1 -0.000035106 -0.000017063 0.000011243 40 7 -0.000460524 0.000291301 0.000046349 41 1 -0.000028615 0.000038695 0.000003460 42 1 -0.000015336 0.000052855 -0.000033487 43 1 -0.000025510 0.000040927 0.000007554 44 1 0.000264248 0.000202630 -0.000022234 45 1 -0.000032860 -0.000004470 0.000012446 46 6 -0.000156896 -0.000152367 0.000013052 47 1 -0.000007204 -0.000021266 -0.000004798 48 1 -0.000005661 -0.000008807 -0.000001158 49 6 -0.000108939 0.000004924 0.000035201 50 6 -0.000138526 0.000154483 0.000088028 51 1 -0.000020783 0.000012172 0.000009268 52 1 -0.000003953 0.000019416 0.000009135 53 1 -0.000005817 0.000008406 0.000004854 54 6 -0.000061160 -0.000025615 -0.000005541 55 1 -0.000003887 -0.000009903 -0.000003209 56 6 -0.000030573 0.000044696 -0.000007380 57 1 -0.000002526 0.000004708 0.000000107 58 1 -0.000004362 0.000005274 -0.000000357 59 17 0.000084474 0.000145475 0.000003857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603281 RMS 0.000262975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15074 NET REACTION COORDINATE UP TO THIS POINT = 10.18710 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.349212 -0.117521 -0.208906 2 6 0 -2.298643 0.973612 -0.126773 3 6 0 -1.981109 -0.045025 0.743397 4 6 0 -1.669750 -1.405961 0.216374 5 6 0 -2.972620 -2.229787 0.151234 6 6 0 -3.977815 -1.473300 -0.696191 7 1 0 -2.144681 0.759515 -1.183760 8 1 0 -1.234234 -1.345001 -0.784250 9 1 0 -0.948889 -1.906580 0.869341 10 1 0 -2.768049 -3.208700 -0.288194 11 1 0 -3.361241 -2.416218 1.157050 12 1 0 -3.635114 -1.416140 -1.734353 13 6 0 -4.920693 0.807863 -1.237740 14 1 0 -4.358479 0.814336 -2.171530 15 1 0 -5.924973 0.423991 -1.465518 16 1 0 -5.054226 1.825756 -0.870634 17 6 0 -4.971259 0.010490 1.144992 18 1 0 -4.939418 1.037388 1.514330 19 1 0 -6.032082 -0.248934 1.027024 20 1 0 -4.552755 -0.661839 1.891667 21 6 0 -1.938855 0.118511 2.226089 22 1 0 -0.896251 0.299679 2.516322 23 1 0 -2.531030 0.952770 2.597937 24 1 0 -2.244551 -0.798243 2.738553 25 6 0 -2.399833 2.431777 0.212973 26 1 0 -3.338712 2.844788 -0.172460 27 1 0 -2.411395 2.588553 1.293573 28 6 0 -1.254437 3.256036 -0.434192 29 1 0 -1.309991 3.135699 -1.521189 30 1 0 -1.477783 4.310388 -0.229035 31 6 0 1.037759 2.420596 -0.824276 32 1 0 0.684112 2.220566 -1.837402 33 6 0 0.148951 2.944042 0.036632 34 6 0 0.465757 3.342657 1.451530 35 1 0 -0.248292 2.916064 2.165533 36 1 0 1.464351 3.038728 1.764387 37 1 0 0.399888 4.431373 1.564078 38 6 0 2.475823 2.064334 -0.598552 39 1 0 2.810065 2.332155 0.406747 40 7 0 -6.363551 -3.701459 -0.826283 41 1 0 -5.977668 -4.370142 -1.485076 42 1 0 -6.507292 -4.204139 0.043385 43 1 0 -7.285559 -3.458186 -1.173378 44 1 0 -4.928184 -2.055463 -0.714576 45 1 0 3.091444 2.644955 -1.296313 46 6 0 2.722028 0.561331 -0.832517 47 1 0 2.088045 -0.007401 -0.144057 48 1 0 2.389418 0.309146 -1.849382 49 6 0 4.155891 0.119725 -0.670645 50 6 0 5.126014 0.656166 -1.684343 51 1 0 5.309696 1.725360 -1.532779 52 1 0 6.091669 0.151797 -1.660970 53 1 0 4.719135 0.545233 -2.694894 54 6 0 4.475028 -0.718231 0.328744 55 1 0 3.679620 -1.055661 0.990704 56 6 0 5.814680 -1.279506 0.640676 57 1 0 6.079309 -1.127844 1.687864 58 1 0 6.610949 -0.879480 0.017208 59 17 0 5.829551 -3.078442 0.402555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2919044 0.0934828 0.0773832 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.6568104567 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000027 0.000055 -0.000017 Rot= 1.000000 0.000002 -0.000000 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95687153 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12091442D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001731319 0.000885127 0.000020078 2 6 -0.001130886 -0.000630793 -0.000170956 3 6 0.000216179 -0.000284454 0.000088992 4 6 0.000514926 -0.000143375 0.000179589 5 6 0.000274614 0.000043670 -0.000178044 6 6 0.000796257 0.000658913 -0.000017377 7 1 -0.000052843 -0.000023725 0.000052234 8 1 0.000046074 -0.000007779 0.000032095 9 1 -0.000001659 -0.000012472 0.000022595 10 1 0.000018816 0.000030126 -0.000009640 11 1 0.000019261 -0.000000303 -0.000027591 12 1 0.000057152 0.000057612 -0.000007853 13 6 0.000772616 0.000766169 0.000164724 14 1 0.000036767 0.000083568 0.000038213 15 1 -0.000026261 -0.000137204 -0.000002965 16 1 -0.000067419 -0.000016552 -0.000119334 17 6 0.000972427 0.000695458 0.000120023 18 1 0.000033636 -0.000027904 -0.000017140 19 1 0.000036761 0.000031478 -0.000042689 20 1 0.000041492 0.000122450 -0.000060665 21 6 0.000729426 -0.000684737 -0.000000439 22 1 0.000038484 0.000025638 -0.000042758 23 1 -0.000325450 0.000300351 0.000158636 24 1 0.000128870 0.000425162 -0.000237956 25 6 -0.000728847 -0.000462359 -0.000135110 26 1 -0.000033861 -0.000020007 -0.000003109 27 1 -0.000045800 -0.000029712 -0.000011293 28 6 -0.000577278 -0.000663895 -0.000109730 29 1 -0.000033162 -0.000053027 -0.000002755 30 1 -0.000034245 -0.000043146 -0.000017802 31 6 -0.000455304 -0.000478701 0.000079272 32 1 -0.000026729 -0.000039142 0.000007641 33 6 -0.000600174 -0.000517267 0.000018504 34 6 -0.000717240 -0.000079512 0.000162448 35 1 0.000196866 0.000135727 -0.000227817 36 1 -0.000198541 0.000023795 -0.000010991 37 1 0.000007131 -0.000262102 -0.000018095 38 6 -0.000406924 -0.000220701 0.000132870 39 1 -0.000031750 -0.000014761 0.000010627 40 7 -0.000464304 0.000368977 0.000000258 41 1 -0.000031549 0.000009706 -0.000008697 42 1 -0.000024613 -0.000000340 0.000027125 43 1 -0.000014084 0.000034969 0.000003654 44 1 -0.000144050 -0.000020776 0.000005045 45 1 -0.000030403 -0.000002719 0.000013717 46 6 -0.000157591 -0.000161935 0.000011210 47 1 -0.000007015 -0.000019953 -0.000004152 48 1 -0.000005159 -0.000007875 -0.000001978 49 6 -0.000109700 0.000002533 0.000036351 50 6 -0.000140677 0.000160090 0.000091780 51 1 -0.000020051 0.000011001 0.000007955 52 1 -0.000004926 0.000020830 0.000008582 53 1 -0.000005069 0.000007975 0.000003926 54 6 -0.000062498 -0.000027263 -0.000004985 55 1 -0.000002970 -0.000009272 -0.000003648 56 6 -0.000031131 0.000044747 -0.000005243 57 1 -0.000002018 0.000003877 -0.000000778 58 1 -0.000003299 0.000005401 -0.000000974 59 17 0.000086407 0.000148411 0.000004420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731319 RMS 0.000296078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15084 NET REACTION COORDINATE UP TO THIS POINT = 10.33794 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.338960 -0.111353 -0.208211 2 6 0 -2.305508 0.969969 -0.127458 3 6 0 -1.979435 -0.046610 0.743715 4 6 0 -1.666683 -1.406966 0.217463 5 6 0 -2.970811 -2.229338 0.150241 6 6 0 -3.973838 -1.469953 -0.696649 7 1 0 -2.149492 0.756026 -1.183911 8 1 0 -1.229829 -1.346093 -0.782513 9 1 0 -0.947570 -1.907921 0.871923 10 1 0 -2.766419 -3.207815 -0.290031 11 1 0 -3.360201 -2.416450 1.155596 12 1 0 -3.630339 -1.412797 -1.734683 13 6 0 -4.916781 0.811454 -1.237180 14 1 0 -4.355994 0.818990 -2.171912 15 1 0 -5.920293 0.421366 -1.462153 16 1 0 -5.054899 1.830056 -0.873015 17 6 0 -4.965538 0.014561 1.144922 18 1 0 -4.936350 1.041045 1.514995 19 1 0 -6.025498 -0.246915 1.024205 20 1 0 -4.547427 -0.656843 1.892226 21 6 0 -1.936016 0.118539 2.225765 22 1 0 -0.894022 0.303462 2.515123 23 1 0 -2.533167 0.951536 2.597295 24 1 0 -2.239918 -0.796970 2.737428 25 6 0 -2.404329 2.428898 0.212178 26 1 0 -3.342488 2.843342 -0.172949 27 1 0 -2.415517 2.585648 1.292771 28 6 0 -1.257922 3.251967 -0.434915 29 1 0 -1.312976 3.130950 -1.521857 30 1 0 -1.481375 4.306484 -0.230686 31 6 0 1.034943 2.417730 -0.823752 32 1 0 0.681614 2.216695 -1.836796 33 6 0 0.145461 2.941026 0.036642 34 6 0 0.462089 3.341566 1.451103 35 1 0 -0.251301 2.915998 2.164913 36 1 0 1.460158 3.037883 1.764535 37 1 0 0.396639 4.429695 1.562736 38 6 0 2.473368 2.063017 -0.597767 39 1 0 2.807081 2.330745 0.407736 40 7 0 -6.365858 -3.699756 -0.826187 41 1 0 -5.980816 -4.368501 -1.485444 42 1 0 -6.509853 -4.202912 0.043213 43 1 0 -7.287756 -3.455607 -1.172941 44 1 0 -4.925906 -2.049113 -0.715379 45 1 0 3.088542 2.644617 -1.295118 46 6 0 2.721075 0.560363 -0.832442 47 1 0 2.087396 -0.009289 -0.144446 48 1 0 2.388944 0.308421 -1.849525 49 6 0 4.155226 0.119737 -0.670425 50 6 0 5.125167 0.657097 -1.683802 51 1 0 5.307909 1.726433 -1.532087 52 1 0 6.091253 0.153565 -1.660188 53 1 0 4.718684 0.545906 -2.694487 54 6 0 4.474653 -0.718393 0.328721 55 1 0 3.679312 -1.056488 0.990426 56 6 0 5.814491 -1.279238 0.640652 57 1 0 6.079122 -1.127454 1.687823 58 1 0 6.610625 -0.879021 0.017131 59 17 0 5.829722 -3.078141 0.402588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2922218 0.0935276 0.0774333 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1948.2909278201 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000047 0.000052 -0.000030 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95703411 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12222416D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001663780 0.001224806 0.000319026 2 6 -0.001231354 -0.000761437 0.000034591 3 6 0.000231725 -0.000134699 -0.000060331 4 6 0.000557447 -0.000191999 0.000195502 5 6 0.000331228 0.000163215 -0.000174945 6 6 0.000554583 0.000629706 -0.000123434 7 1 0.000034242 -0.000051449 -0.000082608 8 1 0.000054128 -0.000016028 0.000013759 9 1 0.000030385 -0.000022650 0.000039885 10 1 0.000022284 -0.000001477 -0.000036604 11 1 0.000005279 -0.000001408 -0.000009533 12 1 0.000025750 -0.000003640 0.000021868 13 6 0.000222893 0.000474126 -0.000111982 14 1 -0.000042632 0.000076862 0.000000363 15 1 0.000562102 0.000149829 0.000019812 16 1 0.000016215 -0.000275991 0.000003813 17 6 0.000914934 0.000700879 -0.000164228 18 1 0.000039462 0.000126518 0.000036657 19 1 0.000121215 0.000025633 -0.000011189 20 1 0.000087588 -0.000044173 0.000100342 21 6 -0.000056255 0.001051699 -0.000241708 22 1 0.000103211 0.000063528 0.000000091 23 1 0.000479643 -0.000394938 -0.000216939 24 1 0.000008020 -0.000694823 0.000404871 25 6 -0.000771813 -0.000469142 -0.000132785 26 1 -0.000044958 -0.000026305 0.000000235 27 1 -0.000049023 -0.000032243 -0.000003000 28 6 -0.000592158 -0.000702228 -0.000110683 29 1 -0.000034168 -0.000056682 -0.000005912 30 1 -0.000042308 -0.000046097 -0.000020589 31 6 -0.000476507 -0.000485927 0.000090015 32 1 -0.000028626 -0.000047056 0.000008862 33 6 -0.000567453 -0.000506841 0.000003892 34 6 -0.000534440 -0.000286384 -0.000249288 35 1 -0.000239647 -0.000078971 0.000170971 36 1 0.000068737 -0.000054879 0.000021718 37 1 -0.000047640 0.000181763 -0.000030975 38 6 -0.000418269 -0.000222174 0.000134627 39 1 -0.000034792 -0.000016827 0.000009974 40 7 -0.000447363 0.000325151 0.000014567 41 1 -0.000033908 0.000028962 0.000002039 42 1 -0.000027663 0.000027297 -0.000004770 43 1 -0.000019717 0.000039676 0.000011546 44 1 0.000109953 0.000159528 -0.000027872 45 1 -0.000035047 -0.000005502 0.000012802 46 6 -0.000159856 -0.000160209 0.000011882 47 1 -0.000007455 -0.000021930 -0.000004187 48 1 -0.000005389 -0.000008835 -0.000001542 49 6 -0.000110088 0.000004117 0.000037210 50 6 -0.000141498 0.000162545 0.000091671 51 1 -0.000021301 0.000010702 0.000008137 52 1 -0.000006376 0.000021281 0.000009270 53 1 -0.000004616 0.000008062 0.000005719 54 6 -0.000061174 -0.000027096 -0.000005019 55 1 -0.000003719 -0.000009721 -0.000003052 56 6 -0.000029481 0.000045050 -0.000006628 57 1 -0.000002329 0.000004845 0.000000057 58 1 -0.000004060 0.000005328 -0.000000401 59 17 0.000088283 0.000148657 0.000004427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663780 RMS 0.000303429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15066 NET REACTION COORDINATE UP TO THIS POINT = 10.48861 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.329390 -0.105013 -0.207143 2 6 0 -2.312367 0.966167 -0.128107 3 6 0 -1.978704 -0.048197 0.743963 4 6 0 -1.663477 -1.407980 0.218659 5 6 0 -2.968938 -2.228550 0.149136 6 6 0 -3.970016 -1.466077 -0.696930 7 1 0 -2.150798 0.752561 -1.184233 8 1 0 -1.224930 -1.347224 -0.780586 9 1 0 -0.946115 -1.909041 0.874995 10 1 0 -2.764920 -3.206590 -0.292425 11 1 0 -3.359038 -2.416644 1.154058 12 1 0 -3.626356 -1.409917 -1.734879 13 6 0 -4.913010 0.813947 -1.237488 14 1 0 -4.353386 0.823085 -2.173274 15 1 0 -5.914403 0.421784 -1.460814 16 1 0 -5.052540 1.831669 -0.873345 17 6 0 -4.959910 0.018727 1.144971 18 1 0 -4.932652 1.044941 1.516798 19 1 0 -6.018947 -0.244172 1.021771 20 1 0 -4.542707 -0.653128 1.892943 21 6 0 -1.933866 0.118948 2.225245 22 1 0 -0.890555 0.308707 2.509429 23 1 0 -2.528839 0.950131 2.597185 24 1 0 -2.228760 -0.800550 2.741667 25 6 0 -2.408898 2.425994 0.211429 26 1 0 -3.346391 2.841754 -0.173461 27 1 0 -2.420125 2.582665 1.292051 28 6 0 -1.261358 3.247818 -0.435494 29 1 0 -1.315977 3.125879 -1.522369 30 1 0 -1.485083 4.302490 -0.232412 31 6 0 1.032219 2.414901 -0.823200 32 1 0 0.679103 2.212713 -1.836099 33 6 0 0.142100 2.937945 0.036752 34 6 0 0.458534 3.340333 1.450729 35 1 0 -0.256808 2.917718 2.165299 36 1 0 1.456063 3.035432 1.765434 37 1 0 0.394834 4.429241 1.559949 38 6 0 2.470975 2.061729 -0.596962 39 1 0 2.804084 2.329315 0.408773 40 7 0 -6.368116 -3.698030 -0.826124 41 1 0 -5.983854 -4.366627 -1.485955 42 1 0 -6.512403 -4.201694 0.042941 43 1 0 -7.289989 -3.453048 -1.172386 44 1 0 -4.923501 -2.041324 -0.716104 45 1 0 3.085639 2.644329 -1.293901 46 6 0 2.720180 0.559437 -0.832361 47 1 0 2.086803 -0.011193 -0.144861 48 1 0 2.388525 0.307721 -1.849659 49 6 0 4.154619 0.119776 -0.670197 50 6 0 5.124364 0.658066 -1.683253 51 1 0 5.306040 1.727570 -1.531391 52 1 0 6.090916 0.155464 -1.659342 53 1 0 4.718287 0.546580 -2.694065 54 6 0 4.474327 -0.718545 0.328693 55 1 0 3.679043 -1.057335 0.990122 56 6 0 5.814346 -1.278978 0.640614 57 1 0 6.078963 -1.127069 1.687773 58 1 0 6.610338 -0.878549 0.017050 59 17 0 5.829920 -3.077848 0.402570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2925468 0.0935699 0.0774831 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1948.9277834850 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000059 0.000044 -0.000017 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95720163 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12319540D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001951651 0.001126804 -0.000008682 2 6 -0.001300925 -0.000692658 -0.000359776 3 6 0.000310044 -0.000418870 0.000208116 4 6 0.000571377 -0.000120473 0.000242807 5 6 0.000289197 0.000080615 -0.000202135 6 6 0.000575764 0.000541618 0.000001308 7 1 -0.000107422 0.000011176 0.000185886 8 1 0.000039273 -0.000002419 0.000036178 9 1 -0.000018081 0.000001970 0.000013515 10 1 0.000012356 0.000036656 -0.000011023 11 1 0.000015789 0.000002971 -0.000024960 12 1 0.000068797 0.000079645 -0.000043839 13 6 0.001106351 0.000687075 -0.000073991 14 1 -0.000068908 0.000058164 0.000203688 15 1 -0.000201133 -0.000221005 -0.000065814 16 1 -0.000122502 0.000196394 -0.000018029 17 6 0.001012690 0.000760542 0.000125590 18 1 0.000035125 -0.000030279 -0.000030913 19 1 0.000037450 0.000031405 -0.000022576 20 1 0.000036345 0.000111009 -0.000050390 21 6 0.001264874 -0.001597554 0.000244602 22 1 -0.000133922 -0.000011796 -0.000112776 23 1 -0.000671136 0.000565040 0.000333840 24 1 0.000229357 0.001143826 -0.000637794 25 6 -0.000815806 -0.000530964 -0.000142432 26 1 -0.000030533 -0.000018204 -0.000004791 27 1 -0.000041076 -0.000023632 -0.000007405 28 6 -0.000643817 -0.000763232 -0.000109688 29 1 -0.000027660 -0.000049324 0.000001244 30 1 -0.000028656 -0.000034455 -0.000018162 31 6 -0.000503076 -0.000527316 0.000091865 32 1 -0.000021591 -0.000034757 0.000008583 33 6 -0.000631546 -0.000567204 0.000014269 34 6 -0.000721869 -0.000160438 0.000013738 35 1 0.000046692 0.000060073 -0.000085007 36 1 -0.000079698 -0.000012256 0.000004919 37 1 -0.000005342 -0.000087661 -0.000022198 38 6 -0.000440779 -0.000239150 0.000142195 39 1 -0.000025743 -0.000012107 0.000008374 40 7 -0.000480215 0.000335917 0.000030848 41 1 -0.000030029 0.000018877 0.000000191 42 1 -0.000012857 0.000025592 -0.000013629 43 1 -0.000007440 0.000043013 0.000005285 44 1 0.000060682 0.000051493 -0.000009274 45 1 -0.000023146 -0.000000767 0.000010575 46 6 -0.000165342 -0.000174382 0.000009504 47 1 -0.000004070 -0.000014603 -0.000005232 48 1 -0.000003323 -0.000005840 -0.000000988 49 6 -0.000113234 0.000002943 0.000039029 50 6 -0.000148710 0.000177131 0.000098813 51 1 -0.000018532 0.000007729 0.000005567 52 1 -0.000003591 0.000019556 0.000007873 53 1 -0.000002607 0.000005549 0.000003940 54 6 -0.000063361 -0.000030109 -0.000005782 55 1 -0.000002129 -0.000007636 -0.000003488 56 6 -0.000030842 0.000046063 -0.000005728 57 1 -0.000001451 0.000002647 -0.000000632 58 1 -0.000002466 0.000003889 -0.000000820 59 17 0.000090752 0.000153709 0.000005610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951651 RMS 0.000368047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15021 NET REACTION COORDINATE UP TO THIS POINT = 10.63882 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.319405 -0.098654 -0.206456 2 6 0 -2.319445 0.962451 -0.128743 3 6 0 -1.976587 -0.049731 0.744438 4 6 0 -1.660503 -1.408846 0.219847 5 6 0 -2.967342 -2.227885 0.148103 6 6 0 -3.966660 -1.462862 -0.697361 7 1 0 -2.156355 0.749064 -1.184067 8 1 0 -1.220468 -1.348239 -0.778683 9 1 0 -0.945109 -1.910453 0.877708 10 1 0 -2.763333 -3.205377 -0.294516 11 1 0 -3.358109 -2.416905 1.152575 12 1 0 -3.621898 -1.406429 -1.735172 13 6 0 -4.909141 0.817297 -1.237347 14 1 0 -4.350619 0.828021 -2.173353 15 1 0 -5.909252 0.418167 -1.459327 16 1 0 -5.054639 1.835715 -0.875003 17 6 0 -4.954566 0.022709 1.144935 18 1 0 -4.928985 1.048429 1.517999 19 1 0 -6.012803 -0.241374 1.019186 20 1 0 -4.538167 -0.649032 1.893351 21 6 0 -1.930207 0.118784 2.225043 22 1 0 -0.888118 0.311946 2.508701 23 1 0 -2.532455 0.948852 2.596838 24 1 0 -2.225446 -0.797081 2.738805 25 6 0 -2.413338 2.423125 0.210694 26 1 0 -3.350117 2.840240 -0.173996 27 1 0 -2.424411 2.579709 1.291321 28 6 0 -1.264746 3.243725 -0.436117 29 1 0 -1.318880 3.120930 -1.522916 30 1 0 -1.488651 4.298574 -0.234126 31 6 0 1.029519 2.412114 -0.822676 32 1 0 0.676659 2.208886 -1.835457 33 6 0 0.138749 2.934904 0.036836 34 6 0 0.454968 3.339346 1.450340 35 1 0 -0.262398 2.920429 2.165218 36 1 0 1.451458 3.032163 1.766594 37 1 0 0.394248 4.428814 1.557007 38 6 0 2.468629 2.060481 -0.596215 39 1 0 2.801188 2.327964 0.409730 40 7 0 -6.370203 -3.696567 -0.826064 41 1 0 -5.987164 -4.365323 -1.486416 42 1 0 -6.514843 -4.200404 0.042770 43 1 0 -7.291845 -3.450023 -1.171830 44 1 0 -4.920721 -2.035209 -0.717160 45 1 0 3.082830 2.644075 -1.292733 46 6 0 2.719290 0.558536 -0.832311 47 1 0 2.086198 -0.012992 -0.145281 48 1 0 2.388099 0.307055 -1.849818 49 6 0 4.153996 0.119799 -0.669993 50 6 0 5.123556 0.658988 -1.682735 51 1 0 5.304139 1.728670 -1.530794 52 1 0 6.090600 0.157354 -1.658484 53 1 0 4.717922 0.547127 -2.693686 54 6 0 4.473972 -0.718694 0.328662 55 1 0 3.678744 -1.058138 0.989827 56 6 0 5.814161 -1.278729 0.640586 57 1 0 6.078779 -1.126706 1.687729 58 1 0 6.610026 -0.878121 0.016973 59 17 0 5.830056 -3.077569 0.402590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2928545 0.0936123 0.0775314 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1949.5338729857 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000071 0.000064 -0.000035 Rot= 1.000000 0.000005 0.000003 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95737822 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12412834D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001873097 0.001281672 0.000259308 2 6 -0.001464222 -0.000884398 0.000161264 3 6 0.000267365 -0.000121446 -0.000115182 4 6 0.000643251 -0.000228326 0.000220496 5 6 0.000338938 0.000171606 -0.000206104 6 6 0.000917638 0.000872388 -0.000130222 7 1 0.000058226 -0.000064402 -0.000160043 8 1 0.000035985 -0.000016196 0.000009909 9 1 0.000022960 -0.000031255 0.000030329 10 1 0.000017954 0.000007594 -0.000015445 11 1 0.000004949 -0.000000143 -0.000017653 12 1 0.000019326 -0.000000015 0.000032429 13 6 0.000194812 0.000713294 0.000082196 14 1 0.000051164 0.000113586 -0.000048461 15 1 0.000456797 0.000106014 0.000041334 16 1 0.000015141 -0.000388576 -0.000122318 17 6 0.001115718 0.000825178 -0.000064838 18 1 0.000018135 0.000044250 0.000008218 19 1 0.000036579 0.000016486 -0.000028397 20 1 0.000045473 0.000037257 0.000007967 21 6 -0.000338346 0.001968062 -0.000432338 22 1 0.000156354 0.000101251 0.000064716 23 1 0.000849069 -0.000695116 -0.000389325 24 1 -0.000070492 -0.001318661 0.000737318 25 6 -0.000885952 -0.000552200 -0.000145839 26 1 -0.000028389 -0.000017486 0.000001045 27 1 -0.000033112 -0.000025225 -0.000005554 28 6 -0.000662432 -0.000824897 -0.000121453 29 1 -0.000023594 -0.000042673 -0.000003911 30 1 -0.000028111 -0.000035114 -0.000015555 31 6 -0.000518518 -0.000556602 0.000105159 32 1 -0.000021743 -0.000034397 0.000006839 33 6 -0.000669648 -0.000590565 0.000029215 34 6 -0.000712640 -0.000154064 0.000049486 35 1 0.000096634 0.000090612 -0.000131290 36 1 -0.000158352 0.000030642 -0.000009584 37 1 0.000010246 -0.000177549 -0.000013006 38 6 -0.000458741 -0.000244694 0.000151977 39 1 -0.000023571 -0.000010752 0.000008063 40 7 -0.000470459 0.000376338 -0.000007835 41 1 -0.000033644 0.000010795 -0.000000296 42 1 -0.000026944 -0.000001661 0.000017263 43 1 -0.000001388 0.000031893 0.000012213 44 1 -0.000122323 0.000028975 -0.000010650 45 1 -0.000024316 -0.000002905 0.000009638 46 6 -0.000166098 -0.000175733 0.000006546 47 1 -0.000005753 -0.000015874 -0.000002672 48 1 -0.000003128 -0.000005662 -0.000002070 49 6 -0.000112897 0.000003644 0.000039665 50 6 -0.000149874 0.000186965 0.000102503 51 1 -0.000017353 0.000005920 0.000003756 52 1 -0.000005666 0.000018616 0.000007702 53 1 -0.000001123 0.000003809 0.000004567 54 6 -0.000063199 -0.000031195 -0.000007139 55 1 -0.000002699 -0.000006955 -0.000002413 56 6 -0.000029434 0.000045987 -0.000006919 57 1 -0.000001631 0.000003064 -0.000000010 58 1 -0.000002709 0.000003254 -0.000000402 59 17 0.000092690 0.000155585 0.000005800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968062 RMS 0.000387037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14929 NET REACTION COORDINATE UP TO THIS POINT = 10.78811 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.309753 -0.092385 -0.205597 2 6 0 -2.326651 0.958553 -0.129272 3 6 0 -1.975747 -0.051315 0.744688 4 6 0 -1.657341 -1.409898 0.221055 5 6 0 -2.965585 -2.227141 0.147078 6 6 0 -3.962610 -1.458976 -0.697781 7 1 0 -2.158740 0.745449 -1.184348 8 1 0 -1.215827 -1.349385 -0.776789 9 1 0 -0.943749 -1.911841 0.880592 10 1 0 -2.761835 -3.204214 -0.296530 11 1 0 -3.357188 -2.416911 1.151051 12 1 0 -3.617299 -1.403048 -1.735425 13 6 0 -4.906060 0.820069 -1.237249 14 1 0 -4.347782 0.833377 -2.174001 15 1 0 -5.903804 0.416252 -1.457615 16 1 0 -5.054987 1.837637 -0.876489 17 6 0 -4.949074 0.026850 1.144824 18 1 0 -4.926254 1.052316 1.518706 19 1 0 -6.006356 -0.239383 1.016470 20 1 0 -4.532775 -0.643925 1.893984 21 6 0 -1.928636 0.119585 2.224456 22 1 0 -0.885349 0.317509 2.503668 23 1 0 -2.527186 0.947630 2.596454 24 1 0 -2.213830 -0.801913 2.743486 25 6 0 -2.417822 2.420215 0.210005 26 1 0 -3.353892 2.838810 -0.174347 27 1 0 -2.428756 2.576768 1.290637 28 6 0 -1.268075 3.239523 -0.436681 29 1 0 -1.321780 3.115797 -1.523408 30 1 0 -1.492257 4.294518 -0.235839 31 6 0 1.026921 2.409325 -0.822088 32 1 0 0.674213 2.204809 -1.834678 33 6 0 0.135500 2.931958 0.036945 34 6 0 0.451613 3.338241 1.449965 35 1 0 -0.265169 2.920254 2.164633 36 1 0 1.447541 3.031616 1.766814 37 1 0 0.391003 4.427036 1.555883 38 6 0 2.466387 2.059255 -0.595430 39 1 0 2.798377 2.326607 0.410737 40 7 0 -6.372180 -3.695025 -0.825987 41 1 0 -5.990583 -4.364005 -1.486954 42 1 0 -6.517481 -4.199403 0.042486 43 1 0 -7.293613 -3.446951 -1.171234 44 1 0 -4.918734 -2.027947 -0.718066 45 1 0 3.080053 2.643831 -1.291571 46 6 0 2.718505 0.557649 -0.832248 47 1 0 2.085686 -0.014823 -0.145711 48 1 0 2.387775 0.306418 -1.849973 49 6 0 4.153481 0.119819 -0.669787 50 6 0 5.122847 0.659901 -1.682222 51 1 0 5.302274 1.729778 -1.530253 52 1 0 6.090390 0.159275 -1.657588 53 1 0 4.717664 0.547600 -2.693305 54 6 0 4.473714 -0.718862 0.328623 55 1 0 3.678532 -1.058960 0.989518 56 6 0 5.814069 -1.278521 0.640541 57 1 0 6.078675 -1.126382 1.687672 58 1 0 6.609800 -0.877725 0.016880 59 17 0 5.830272 -3.077327 0.402572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2931737 0.0936518 0.0775784 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1950.1612860647 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000054 0.000030 -0.000021 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95756424 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12501882D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002100421 0.001478210 0.000175711 2 6 -0.001601704 -0.000868512 -0.000306895 3 6 0.000310301 -0.000372444 0.000213007 4 6 0.000639829 -0.000147574 0.000306707 5 6 0.000341108 0.000195548 -0.000227798 6 6 0.000489772 0.000635028 -0.000105286 7 1 -0.000010978 0.000018320 0.000115813 8 1 0.000035317 -0.000002368 0.000015263 9 1 -0.000000468 0.000004083 0.000027419 10 1 0.000007823 0.000007176 -0.000027896 11 1 0.000003695 0.000004988 -0.000002851 12 1 0.000022138 0.000017840 -0.000004681 13 6 0.000841376 0.000437917 -0.000321395 14 1 -0.000149996 0.000030808 0.000200960 15 1 0.000134079 -0.000023236 -0.000069984 16 1 -0.000103992 0.000119081 0.000115617 17 6 0.001044770 0.000887063 -0.000128819 18 1 0.000022876 0.000084562 0.000015190 19 1 0.000079101 0.000009252 0.000014775 20 1 0.000059051 -0.000054323 0.000095514 21 6 0.001483209 -0.001996991 0.000296887 22 1 -0.000078909 -0.000010872 -0.000141910 23 1 -0.000833805 0.000684908 0.000391519 24 1 0.000244075 0.001381146 -0.000717549 25 6 -0.000931225 -0.000599135 -0.000158697 26 1 -0.000022602 -0.000019283 0.000000518 27 1 -0.000032031 -0.000012558 0.000005015 28 6 -0.000721857 -0.000888590 -0.000119498 29 1 -0.000017670 -0.000038443 0.000003122 30 1 -0.000022462 -0.000020135 -0.000016728 31 6 -0.000563229 -0.000585099 0.000110227 32 1 -0.000012873 -0.000029249 0.000009477 33 6 -0.000653116 -0.000608918 0.000000605 34 6 -0.000648225 -0.000345494 -0.000331990 35 1 -0.000299214 -0.000114423 0.000245271 36 1 0.000171516 -0.000084632 0.000040680 37 1 -0.000039263 0.000302110 -0.000033103 38 6 -0.000486392 -0.000258308 0.000161132 39 1 -0.000016896 -0.000008819 0.000004617 40 7 -0.000499417 0.000339937 0.000025374 41 1 -0.000022127 0.000020859 0.000002524 42 1 -0.000010672 0.000026659 -0.000016993 43 1 0.000000119 0.000039550 0.000010816 44 1 0.000233270 0.000161320 -0.000030008 45 1 -0.000014282 -0.000000349 0.000006331 46 6 -0.000174774 -0.000184032 0.000006838 47 1 -0.000000240 -0.000008225 -0.000005176 48 1 -0.000000459 -0.000002883 0.000000086 49 6 -0.000117452 0.000005733 0.000042227 50 6 -0.000158986 0.000199498 0.000107249 51 1 -0.000014620 0.000003859 0.000002067 52 1 -0.000001111 0.000015914 0.000006766 53 1 0.000001273 0.000001744 0.000004083 54 6 -0.000065211 -0.000033136 -0.000008609 55 1 -0.000000736 -0.000005235 -0.000002734 56 6 -0.000031499 0.000046838 -0.000007391 57 1 -0.000000355 0.000001805 0.000000042 58 1 -0.000000964 0.000002370 -0.000000186 59 17 0.000094695 0.000159137 0.000006729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100421 RMS 0.000417545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14904 NET REACTION COORDINATE UP TO THIS POINT = 10.93715 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.300160 -0.085725 -0.204767 2 6 0 -2.334029 0.954632 -0.129882 3 6 0 -1.974014 -0.052863 0.745211 4 6 0 -1.654253 -1.410735 0.222290 5 6 0 -2.964003 -2.226144 0.146025 6 6 0 -3.959339 -1.455327 -0.698155 7 1 0 -2.161023 0.742148 -1.184293 8 1 0 -1.211393 -1.350354 -0.774933 9 1 0 -0.942565 -1.913150 0.883423 10 1 0 -2.760561 -3.202794 -0.298697 11 1 0 -3.356303 -2.416799 1.149578 12 1 0 -3.613707 -1.400276 -1.735715 13 6 0 -4.902470 0.822731 -1.237669 14 1 0 -4.345083 0.838236 -2.174394 15 1 0 -5.897888 0.414292 -1.457841 16 1 0 -5.056287 1.840105 -0.876627 17 6 0 -4.943918 0.030955 1.144749 18 1 0 -4.922940 1.056004 1.520719 19 1 0 -6.000298 -0.236674 1.013922 20 1 0 -4.529023 -0.640806 1.894555 21 6 0 -1.924557 0.119176 2.224319 22 1 0 -0.881711 0.321635 2.501143 23 1 0 -2.529970 0.946190 2.596256 24 1 0 -2.208675 -0.798545 2.742236 25 6 0 -2.422353 2.417304 0.209280 26 1 0 -3.357689 2.837407 -0.174710 27 1 0 -2.433011 2.573851 1.289932 28 6 0 -1.271462 3.235343 -0.437223 29 1 0 -1.324558 3.111019 -1.523906 30 1 0 -1.495680 4.290543 -0.237366 31 6 0 1.024280 2.406564 -0.821549 32 1 0 0.671957 2.201252 -1.834100 33 6 0 0.132191 2.928802 0.037095 34 6 0 0.448203 3.337139 1.449598 35 1 0 -0.271694 2.923665 2.165532 36 1 0 1.443422 3.028025 1.768094 37 1 0 0.390953 4.427412 1.552057 38 6 0 2.464106 2.058066 -0.594703 39 1 0 2.795706 2.325373 0.411596 40 7 0 -6.374142 -3.693632 -0.825922 41 1 0 -5.993557 -4.362567 -1.487466 42 1 0 -6.519864 -4.198418 0.042207 43 1 0 -7.295362 -3.444153 -1.170672 44 1 0 -4.915796 -2.020771 -0.718876 45 1 0 3.077293 2.643560 -1.290508 46 6 0 2.717653 0.556812 -0.832190 47 1 0 2.085135 -0.016510 -0.146086 48 1 0 2.387384 0.305817 -1.850116 49 6 0 4.152888 0.119881 -0.669580 50 6 0 5.122085 0.660800 -1.681719 51 1 0 5.300516 1.730833 -1.529765 52 1 0 6.090079 0.161076 -1.656708 53 1 0 4.717392 0.548045 -2.692945 54 6 0 4.473375 -0.718983 0.328591 55 1 0 3.678258 -1.059683 0.989254 56 6 0 5.813888 -1.278281 0.640516 57 1 0 6.078497 -1.126043 1.687634 58 1 0 6.609521 -0.877334 0.016824 59 17 0 5.830377 -3.077053 0.402587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2934866 0.0936921 0.0776264 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1950.7578603059 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000028 0.000076 -0.000031 Rot= 1.000000 0.000005 0.000003 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95776573 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12566252D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002302884 0.001354991 0.000064997 2 6 -0.001646350 -0.001010960 -0.000171286 3 6 0.000431149 -0.000318712 0.000046833 4 6 0.000706558 -0.000178466 0.000265996 5 6 0.000303035 0.000183929 -0.000231928 6 6 0.000959743 0.000939113 0.000004190 7 1 -0.000085052 -0.000007416 0.000131041 8 1 0.000035751 -0.000008058 0.000011801 9 1 -0.000003884 -0.000019177 0.000014450 10 1 0.000022923 0.000023530 -0.000005883 11 1 0.000008415 0.000001828 -0.000014886 12 1 0.000066848 0.000074594 -0.000050002 13 6 0.000663829 0.000978269 0.000178717 14 1 0.000089348 0.000114147 -0.000031941 15 1 -0.000041122 -0.000138542 -0.000010186 16 1 -0.000036416 -0.000199705 -0.000153708 17 6 0.001168937 0.000877129 0.000117902 18 1 0.000018672 -0.000074232 -0.000047025 19 1 0.000025114 0.000042558 -0.000031642 20 1 0.000009141 0.000155050 -0.000113639 21 6 0.000119786 0.001601251 -0.000316369 22 1 -0.000078160 0.000039818 -0.000000383 23 1 0.000639130 -0.000537358 -0.000274429 24 1 -0.000005866 -0.000963875 0.000496049 25 6 -0.000964397 -0.000616560 -0.000157631 26 1 -0.000025870 -0.000019711 -0.000005388 27 1 -0.000035252 -0.000027270 -0.000002200 28 6 -0.000732219 -0.000932098 -0.000111267 29 1 -0.000026059 -0.000047029 -0.000001585 30 1 -0.000028095 -0.000031571 -0.000012550 31 6 -0.000551701 -0.000613627 0.000118424 32 1 -0.000023193 -0.000031779 0.000004044 33 6 -0.000746981 -0.000684181 0.000049103 34 6 -0.000867948 -0.000066789 0.000154885 35 1 0.000223487 0.000147452 -0.000249907 36 1 -0.000183426 0.000025199 -0.000011775 37 1 0.000021648 -0.000308403 -0.000014362 38 6 -0.000490248 -0.000262815 0.000157081 39 1 -0.000021379 -0.000008088 0.000012280 40 7 -0.000494635 0.000365580 0.000032191 41 1 -0.000024469 0.000004378 -0.000008681 42 1 -0.000012387 0.000011409 -0.000005485 43 1 -0.000006273 0.000034883 0.000001813 44 1 -0.000192872 -0.000066353 0.000010778 45 1 -0.000021710 -0.000000009 0.000006248 46 6 -0.000168953 -0.000186319 0.000006547 47 1 -0.000006322 -0.000015362 -0.000002162 48 1 -0.000003451 -0.000005656 -0.000001822 49 6 -0.000114584 0.000007591 0.000042321 50 6 -0.000156124 0.000191660 0.000107238 51 1 -0.000016751 0.000012815 0.000004366 52 1 0.000000482 0.000014807 0.000008020 53 1 -0.000002268 0.000002718 0.000003149 54 6 -0.000060966 -0.000030562 -0.000008633 55 1 -0.000003699 -0.000006596 -0.000002047 56 6 -0.000027964 0.000046882 -0.000007287 57 1 -0.000002245 0.000002711 -0.000000435 58 1 -0.000003008 0.000003093 -0.000000629 59 17 0.000095419 0.000159891 0.000006691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302884 RMS 0.000402492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14895 NET REACTION COORDINATE UP TO THIS POINT = 11.08610 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289949 -0.079130 -0.204171 2 6 0 -2.341853 0.950514 -0.130385 3 6 0 -1.972393 -0.054470 0.745664 4 6 0 -1.651168 -1.411623 0.223483 5 6 0 -2.962454 -2.225310 0.145099 6 6 0 -3.955575 -1.451676 -0.698591 7 1 0 -2.166284 0.738625 -1.183935 8 1 0 -1.207375 -1.351125 -0.773237 9 1 0 -0.941257 -1.914726 0.885749 10 1 0 -2.759043 -3.201552 -0.300381 11 1 0 -3.355543 -2.416604 1.148206 12 1 0 -3.609055 -1.396568 -1.736113 13 6 0 -4.899454 0.826017 -1.237456 14 1 0 -4.341930 0.844446 -2.174472 15 1 0 -5.892830 0.410109 -1.456586 16 1 0 -5.058936 1.842874 -0.878634 17 6 0 -4.938724 0.034922 1.144515 18 1 0 -4.920418 1.059478 1.521203 19 1 0 -5.994181 -0.234636 1.011055 20 1 0 -4.524052 -0.635783 1.894822 21 6 0 -1.922591 0.120038 2.223788 22 1 0 -0.879907 0.325418 2.497796 23 1 0 -2.526532 0.945090 2.596076 24 1 0 -2.199485 -0.801689 2.744410 25 6 0 -2.426833 2.414326 0.208628 26 1 0 -3.361360 2.836113 -0.174965 27 1 0 -2.437018 2.570988 1.289276 28 6 0 -1.274787 3.231072 -0.437718 29 1 0 -1.327346 3.106311 -1.524370 30 1 0 -1.499027 4.286446 -0.238657 31 6 0 1.021722 2.403785 -0.820961 32 1 0 0.669717 2.197647 -1.833461 33 6 0 0.128909 2.925712 0.037244 34 6 0 0.444943 3.336157 1.449203 35 1 0 -0.274307 2.924033 2.164992 36 1 0 1.439577 3.026932 1.768220 37 1 0 0.388532 4.425765 1.550670 38 6 0 2.461941 2.056891 -0.594002 39 1 0 2.793206 2.324211 0.412413 40 7 0 -6.375879 -3.692318 -0.825822 41 1 0 -5.996355 -4.361391 -1.487851 42 1 0 -6.522082 -4.197482 0.041985 43 1 0 -7.296831 -3.441440 -1.170252 44 1 0 -4.913870 -2.014479 -0.719662 45 1 0 3.074582 2.643263 -1.289568 46 6 0 2.716902 0.555962 -0.832122 47 1 0 2.084663 -0.018173 -0.146418 48 1 0 2.387038 0.305192 -1.850232 49 6 0 4.152394 0.119910 -0.669388 50 6 0 5.121426 0.661615 -1.681255 51 1 0 5.298962 1.731796 -1.529299 52 1 0 6.089807 0.162667 -1.655942 53 1 0 4.717132 0.548475 -2.692599 54 6 0 4.473128 -0.719132 0.328553 55 1 0 3.678060 -1.060377 0.989000 56 6 0 5.813791 -1.278088 0.640476 57 1 0 6.078380 -1.125753 1.687585 58 1 0 6.609312 -0.876987 0.016746 59 17 0 5.830568 -3.076826 0.402583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2938014 0.0937309 0.0776724 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1951.3764121078 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000012 0.000027 -0.000029 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95797871 A.U. after 12 cycles NFock= 12 Conv=0.95D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12632752D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002253679 0.001633209 0.000333483 2 6 -0.001967935 -0.001029550 0.000091917 3 6 0.000276641 -0.000232874 0.000066416 4 6 0.000714206 -0.000182393 0.000288399 5 6 0.000360967 0.000276160 -0.000218172 6 6 0.000581031 0.000871310 -0.000169201 7 1 0.000110503 -0.000070438 -0.000189328 8 1 0.000057727 -0.000013628 -0.000000839 9 1 0.000041471 -0.000033091 0.000066443 10 1 0.000021753 0.000004637 -0.000032495 11 1 0.000006308 0.000009940 -0.000010377 12 1 0.000011109 -0.000014049 0.000042160 13 6 0.000425570 0.000370835 -0.000308661 14 1 -0.000099332 0.000067993 0.000067734 15 1 0.000475753 0.000155605 0.000019878 16 1 -0.000073062 -0.000037337 0.000081963 17 6 0.001137288 0.000953716 -0.000254526 18 1 0.000026861 0.000115953 0.000043263 19 1 0.000102016 0.000018199 -0.000021090 20 1 0.000079498 -0.000053108 0.000104440 21 6 0.000825476 -0.001124988 0.000075828 22 1 0.000306784 0.000129237 -0.000014701 23 1 -0.000378291 0.000322343 0.000158494 24 1 0.000147442 0.000706744 -0.000337833 25 6 -0.001014228 -0.000644219 -0.000159371 26 1 -0.000038926 -0.000027611 0.000007228 27 1 -0.000053462 -0.000033248 0.000000915 28 6 -0.000759498 -0.000971559 -0.000104215 29 1 -0.000033959 -0.000063519 -0.000004254 30 1 -0.000044021 -0.000044042 -0.000018095 31 6 -0.000580860 -0.000616836 0.000124747 32 1 -0.000028388 -0.000051866 0.000009734 33 6 -0.000705293 -0.000677356 0.000027116 34 6 -0.000631754 -0.000351032 -0.000272437 35 1 -0.000248227 -0.000075225 0.000185280 36 1 0.000064370 -0.000045536 0.000021499 37 1 -0.000035648 0.000193713 -0.000036975 38 6 -0.000498358 -0.000257764 0.000156503 39 1 -0.000029069 -0.000013010 0.000009879 40 7 -0.000475781 0.000352878 0.000009814 41 1 -0.000026751 0.000018771 -0.000003250 42 1 -0.000023750 0.000012497 0.000005086 43 1 -0.000009902 0.000033687 0.000009045 44 1 0.000235068 0.000218480 -0.000022905 45 1 -0.000029806 -0.000002243 0.000007849 46 6 -0.000173755 -0.000183115 0.000012313 47 1 -0.000004225 -0.000019379 -0.000003336 48 1 -0.000002764 -0.000008169 -0.000001585 49 6 -0.000116133 0.000010146 0.000043792 50 6 -0.000158997 0.000188419 0.000105036 51 1 -0.000018243 0.000012598 0.000006432 52 1 0.000002538 0.000017283 0.000008848 53 1 -0.000002959 0.000004413 0.000002956 54 6 -0.000062296 -0.000028161 -0.000007552 55 1 -0.000002039 -0.000008871 -0.000002802 56 6 -0.000029602 0.000046322 -0.000006908 57 1 -0.000000523 0.000003701 0.000000089 58 1 -0.000001779 0.000004333 -0.000000386 59 17 0.000095554 0.000161093 0.000006718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253679 RMS 0.000393748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15008 NET REACTION COORDINATE UP TO THIS POINT = 11.23618 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.280184 -0.072201 -0.203283 2 6 0 -2.349986 0.946300 -0.130870 3 6 0 -1.970985 -0.056081 0.746127 4 6 0 -1.647856 -1.412484 0.224662 5 6 0 -2.960842 -2.224081 0.144109 6 6 0 -3.952128 -1.447616 -0.698917 7 1 0 -2.166392 0.735118 -1.184176 8 1 0 -1.202913 -1.352164 -0.771577 9 1 0 -0.939846 -1.916142 0.888641 10 1 0 -2.757786 -3.200008 -0.302296 11 1 0 -3.354615 -2.416062 1.146820 12 1 0 -3.605707 -1.394055 -1.736383 13 6 0 -4.896396 0.828437 -1.237944 14 1 0 -4.339818 0.849637 -2.175215 15 1 0 -5.886803 0.408970 -1.456351 16 1 0 -5.060185 1.844609 -0.878840 17 6 0 -4.933581 0.039121 1.144217 18 1 0 -4.917510 1.063218 1.523102 19 1 0 -5.988142 -0.232003 1.007850 20 1 0 -4.520356 -0.632445 1.895269 21 6 0 -1.919245 0.119729 2.223584 22 1 0 -0.875807 0.331027 2.494816 23 1 0 -2.526812 0.943943 2.595114 24 1 0 -2.193318 -0.799813 2.745053 25 6 0 -2.431465 2.411347 0.207956 26 1 0 -3.365196 2.834893 -0.175098 27 1 0 -2.441319 2.567963 1.288642 28 6 0 -1.278149 3.226744 -0.438146 29 1 0 -1.330143 3.101468 -1.524772 30 1 0 -1.502489 4.282294 -0.239966 31 6 0 1.019167 2.401049 -0.820407 32 1 0 0.667453 2.193975 -1.832823 33 6 0 0.125674 2.922540 0.037443 34 6 0 0.441775 3.334975 1.448834 35 1 0 -0.279146 2.925954 2.165689 36 1 0 1.435984 3.024827 1.768862 37 1 0 0.387273 4.425376 1.547754 38 6 0 2.459771 2.055773 -0.593335 39 1 0 2.790711 2.323108 0.413183 40 7 0 -6.377635 -3.691006 -0.825724 41 1 0 -5.998714 -4.359937 -1.488204 42 1 0 -6.524235 -4.196681 0.041733 43 1 0 -7.298442 -3.439276 -1.169853 44 1 0 -4.910925 -2.006695 -0.720078 45 1 0 3.071862 2.642994 -1.288682 46 6 0 2.716133 0.555169 -0.832045 47 1 0 2.084208 -0.019787 -0.146718 48 1 0 2.386684 0.304568 -1.850331 49 6 0 4.151878 0.119976 -0.669188 50 6 0 5.120749 0.662427 -1.680800 51 1 0 5.297472 1.732735 -1.528801 52 1 0 6.089505 0.164209 -1.655218 53 1 0 4.716840 0.548962 -2.692261 54 6 0 4.472851 -0.719239 0.328527 55 1 0 3.677846 -1.061050 0.988764 56 6 0 5.813659 -1.277875 0.640445 57 1 0 6.078253 -1.125441 1.687542 58 1 0 6.609085 -0.876626 0.016685 59 17 0 5.830692 -3.076576 0.402584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2941245 0.0937690 0.0777195 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1951.9880721265 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000013 0.000073 -0.000028 Rot= 1.000000 0.000005 0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95820524 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12690289D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002616589 0.001587675 0.000005808 2 6 -0.001875465 -0.001187495 -0.000475077 3 6 0.000520742 -0.000408671 0.000183864 4 6 0.000786824 -0.000152813 0.000315179 5 6 0.000316723 0.000250015 -0.000234766 6 6 0.000927431 0.001005260 0.000032678 7 1 -0.000183988 0.000034859 0.000365114 8 1 0.000055405 -0.000006292 0.000036400 9 1 -0.000015479 -0.000005841 0.000002520 10 1 0.000026298 0.000030644 -0.000018769 11 1 0.000011775 0.000007094 -0.000014233 12 1 0.000096851 0.000102003 -0.000070037 13 6 0.000921744 0.000988652 0.000102548 14 1 0.000069888 0.000092870 -0.000027000 15 1 -0.000245358 -0.000258654 -0.000049892 16 1 -0.000052897 -0.000016862 -0.000069660 17 6 0.001123702 0.000939428 0.000054826 18 1 0.000030394 -0.000040252 -0.000026948 19 1 0.000123162 0.000062954 -0.000028992 20 1 0.000025913 0.000141013 -0.000089365 21 6 0.000907053 0.000942714 -0.000247238 22 1 -0.000376299 -0.000114155 -0.000141973 23 1 0.000165721 -0.000145479 -0.000061344 24 1 0.000089722 -0.000542966 0.000287798 25 6 -0.001057258 -0.000681749 -0.000149909 26 1 -0.000047813 -0.000028139 -0.000004043 27 1 -0.000060493 -0.000038818 -0.000005930 28 6 -0.000797070 -0.001029884 -0.000086966 29 1 -0.000040621 -0.000073624 0.000000212 30 1 -0.000044556 -0.000056526 -0.000020758 31 6 -0.000588359 -0.000653786 0.000121602 32 1 -0.000030408 -0.000050310 0.000013136 33 6 -0.000771715 -0.000747307 0.000048685 34 6 -0.000831835 -0.000187588 -0.000015490 35 1 0.000037860 0.000058993 -0.000083526 36 1 -0.000060143 -0.000030734 0.000013146 37 1 -0.000017333 -0.000094126 -0.000033047 38 6 -0.000505821 -0.000264912 0.000150017 39 1 -0.000033170 -0.000013491 0.000011017 40 7 -0.000473117 0.000339169 0.000047645 41 1 -0.000026212 0.000007821 -0.000014694 42 1 -0.000019214 0.000018436 -0.000009427 43 1 -0.000021898 0.000040539 -0.000002481 44 1 -0.000164549 -0.000019973 0.000009188 45 1 -0.000035526 -0.000001477 0.000010381 46 6 -0.000172206 -0.000189931 0.000015723 47 1 -0.000005764 -0.000019882 -0.000004390 48 1 -0.000004602 -0.000008079 -0.000001462 49 6 -0.000114535 0.000011057 0.000044653 50 6 -0.000154156 0.000185708 0.000105586 51 1 -0.000020740 0.000014757 0.000007009 52 1 -0.000001689 0.000019973 0.000009982 53 1 -0.000004801 0.000005840 0.000003182 54 6 -0.000059565 -0.000028076 -0.000005497 55 1 -0.000002969 -0.000008661 -0.000003499 56 6 -0.000026329 0.000048019 -0.000006826 57 1 -0.000002082 0.000003788 -0.000000759 58 1 -0.000003441 0.000004447 -0.000000816 59 17 0.000095679 0.000162824 0.000006916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002616589 RMS 0.000422200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15049 NET REACTION COORDINATE UP TO THIS POINT = 11.38667 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.269797 -0.065250 -0.202813 2 6 0 -2.358279 0.941950 -0.131421 3 6 0 -1.969055 -0.057597 0.746746 4 6 0 -1.644778 -1.413186 0.225925 5 6 0 -2.959434 -2.223005 0.143248 6 6 0 -3.948640 -1.443863 -0.699284 7 1 0 -2.172598 0.731714 -1.183379 8 1 0 -1.199000 -1.352707 -0.769844 9 1 0 -0.938574 -1.917717 0.890805 10 1 0 -2.756340 -3.198526 -0.303950 11 1 0 -3.353895 -2.415631 1.145572 12 1 0 -3.601340 -1.390470 -1.736768 13 6 0 -4.893590 0.831602 -1.237980 14 1 0 -4.337093 0.855756 -2.175427 15 1 0 -5.882007 0.403939 -1.455576 16 1 0 -5.063651 1.847324 -0.880438 17 6 0 -4.928713 0.043024 1.143822 18 1 0 -4.915159 1.066504 1.524137 19 1 0 -5.982152 -0.229876 1.004872 20 1 0 -4.516100 -0.628134 1.895276 21 6 0 -1.916581 0.120436 2.223107 22 1 0 -0.874369 0.332421 2.491641 23 1 0 -2.525602 0.942697 2.595627 24 1 0 -2.184852 -0.802199 2.746030 25 6 0 -2.435928 2.408325 0.207372 26 1 0 -3.368848 2.833593 -0.175216 27 1 0 -2.445343 2.565015 1.288065 28 6 0 -1.281428 3.222413 -0.438525 29 1 0 -1.332885 3.096664 -1.525117 30 1 0 -1.505800 4.278149 -0.241199 31 6 0 1.016705 2.398344 -0.819868 32 1 0 0.665277 2.190433 -1.832205 33 6 0 0.122510 2.919404 0.037631 34 6 0 0.438695 3.333966 1.448458 35 1 0 -0.282751 2.927253 2.165747 36 1 0 1.432421 3.022956 1.769324 37 1 0 0.385727 4.424486 1.545474 38 6 0 2.457709 2.054690 -0.592737 39 1 0 2.788366 2.322097 0.413858 40 7 0 -6.379208 -3.689860 -0.825626 41 1 0 -6.000882 -4.358739 -1.488521 42 1 0 -6.526138 -4.195874 0.041545 43 1 0 -7.299828 -3.437184 -1.169570 44 1 0 -4.909218 -2.000148 -0.720622 45 1 0 3.069234 2.642731 -1.287906 46 6 0 2.715428 0.554390 -0.831971 47 1 0 2.083790 -0.021289 -0.146978 48 1 0 2.386345 0.303951 -1.850410 49 6 0 4.151410 0.120015 -0.669004 50 6 0 5.120129 0.663158 -1.680383 51 1 0 5.296114 1.733581 -1.528339 52 1 0 6.089211 0.165588 -1.654572 53 1 0 4.716548 0.549413 -2.691946 54 6 0 4.472612 -0.719354 0.328506 55 1 0 3.677662 -1.061658 0.988556 56 6 0 5.813555 -1.277685 0.640419 57 1 0 6.078143 -1.125161 1.687505 58 1 0 6.608883 -0.876302 0.016622 59 17 0 5.830837 -3.076355 0.402598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2944390 0.0938061 0.0777646 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1952.5914619910 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000017 0.000015 -0.000027 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95844480 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12713011D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002513155 0.001815677 0.000330607 2 6 -0.002340845 -0.001127325 0.000281042 3 6 0.000333240 -0.000286637 0.000006082 4 6 0.000816693 -0.000180087 0.000287601 5 6 0.000363384 0.000328546 -0.000214825 6 6 0.000671633 0.001020642 -0.000152994 7 1 0.000144939 -0.000127001 -0.000325917 8 1 0.000071313 -0.000016036 0.000012279 9 1 0.000050182 -0.000051216 0.000085383 10 1 0.000029970 0.000027571 -0.000029669 11 1 0.000014005 0.000014010 -0.000024951 12 1 0.000030508 0.000009212 0.000038728 13 6 0.000299774 0.000490906 -0.000194430 14 1 -0.000033065 0.000099530 -0.000023565 15 1 0.000524029 0.000176273 0.000063971 16 1 -0.000053365 -0.000100092 0.000003136 17 6 0.001270699 0.001050551 -0.000198565 18 1 0.000038980 0.000064373 0.000017785 19 1 0.000078089 0.000029598 -0.000073813 20 1 0.000089146 0.000017510 0.000050994 21 6 0.000039015 -0.000751185 0.000098274 22 1 0.000723957 0.000346288 0.000110285 23 1 0.000097579 -0.000056132 -0.000038321 24 1 0.000131630 0.000516810 -0.000262271 25 6 -0.001121750 -0.000737118 -0.000156048 26 1 -0.000060462 -0.000026109 0.000004471 27 1 -0.000072232 -0.000055273 -0.000007729 28 6 -0.000818310 -0.001093532 -0.000090265 29 1 -0.000046242 -0.000085167 -0.000004349 30 1 -0.000057214 -0.000072512 -0.000022002 31 6 -0.000607106 -0.000671236 0.000132663 32 1 -0.000038352 -0.000064780 0.000010796 33 6 -0.000781258 -0.000771130 0.000058608 34 6 -0.000727879 -0.000275928 -0.000098834 35 1 -0.000073323 0.000016674 0.000011323 36 1 -0.000076640 -0.000012374 -0.000001451 37 1 -0.000025985 -0.000019239 -0.000036063 38 6 -0.000513994 -0.000261925 0.000149578 39 1 -0.000039369 -0.000016219 0.000011446 40 7 -0.000456803 0.000333833 0.000013687 41 1 -0.000036103 0.000021668 -0.000000776 42 1 -0.000031211 0.000010309 0.000002697 43 1 -0.000016075 0.000037455 0.000006746 44 1 0.000220655 0.000232262 -0.000018348 45 1 -0.000043993 -0.000003848 0.000011348 46 6 -0.000171822 -0.000186025 0.000015952 47 1 -0.000007592 -0.000027093 -0.000002663 48 1 -0.000005181 -0.000011369 -0.000001811 49 6 -0.000113810 0.000012141 0.000046301 50 6 -0.000155840 0.000184278 0.000103509 51 1 -0.000022712 0.000014943 0.000008255 52 1 -0.000002090 0.000022414 0.000010624 53 1 -0.000004937 0.000007274 0.000004556 54 6 -0.000058655 -0.000025071 -0.000005144 55 1 -0.000003342 -0.000010888 -0.000002960 56 6 -0.000025837 0.000046864 -0.000006750 57 1 -0.000001336 0.000005043 -0.000000303 58 1 -0.000003091 0.000005637 -0.000000880 59 17 0.000095246 0.000164257 0.000006969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513155 RMS 0.000425051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15081 NET REACTION COORDINATE UP TO THIS POINT = 11.53748 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.259915 -0.058213 -0.202003 2 6 0 -2.366962 0.937557 -0.131763 3 6 0 -1.967650 -0.059298 0.747199 4 6 0 -1.641430 -1.413989 0.227077 5 6 0 -2.957940 -2.221662 0.142322 6 6 0 -3.945272 -1.439722 -0.699597 7 1 0 -2.172477 0.728031 -1.183573 8 1 0 -1.194542 -1.353709 -0.768212 9 1 0 -0.937269 -1.919261 0.893732 10 1 0 -2.754983 -3.196808 -0.305760 11 1 0 -3.352997 -2.414968 1.144257 12 1 0 -3.597761 -1.387539 -1.737000 13 6 0 -4.890957 0.834062 -1.238384 14 1 0 -4.335440 0.861212 -2.176375 15 1 0 -5.876308 0.402666 -1.454699 16 1 0 -5.065143 1.848907 -0.881188 17 6 0 -4.923750 0.047152 1.143388 18 1 0 -4.912547 1.070085 1.525341 19 1 0 -5.976294 -0.227357 1.001154 20 1 0 -4.512166 -0.624204 1.895542 21 6 0 -1.913770 0.120084 2.222921 22 1 0 -0.869397 0.339802 2.488539 23 1 0 -2.522912 0.942032 2.593908 24 1 0 -2.179082 -0.800181 2.747332 25 6 0 -2.440533 2.405323 0.206771 26 1 0 -3.372633 2.832459 -0.175303 27 1 0 -2.449800 2.561892 1.287506 28 6 0 -1.284688 3.217999 -0.438862 29 1 0 -1.335684 3.091558 -1.525406 30 1 0 -1.509305 4.273868 -0.242516 31 6 0 1.014293 2.395690 -0.819322 32 1 0 0.663012 2.186636 -1.831492 33 6 0 0.119423 2.916331 0.037853 34 6 0 0.435715 3.332873 1.448105 35 1 0 -0.286073 2.927934 2.165863 36 1 0 1.429086 3.021843 1.769564 37 1 0 0.383458 4.423396 1.543521 38 6 0 2.455689 2.053662 -0.592142 39 1 0 2.785981 2.321094 0.414566 40 7 0 -6.380738 -3.688740 -0.825536 41 1 0 -6.003137 -4.357591 -1.488838 42 1 0 -6.528159 -4.195153 0.041318 43 1 0 -7.301168 -3.435057 -1.169237 44 1 0 -4.906315 -1.992487 -0.721049 45 1 0 3.066600 2.642529 -1.287140 46 6 0 2.714757 0.553655 -0.831897 47 1 0 2.083411 -0.022818 -0.147257 48 1 0 2.386039 0.303335 -1.850487 49 6 0 4.150973 0.120071 -0.668818 50 6 0 5.119529 0.663894 -1.679975 51 1 0 5.294708 1.734450 -1.527869 52 1 0 6.088967 0.167032 -1.653917 53 1 0 4.716267 0.549872 -2.691633 54 6 0 4.472390 -0.719453 0.328488 55 1 0 3.677489 -1.062291 0.988333 56 6 0 5.813463 -1.277502 0.640387 57 1 0 6.078054 -1.124873 1.687460 58 1 0 6.608689 -0.875974 0.016551 59 17 0 5.830964 -3.076137 0.402596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2947600 0.0938418 0.0778097 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1953.2079703576 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000035 0.000080 -0.000035 Rot= 1.000000 0.000007 0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95869854 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12772237D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002878155 0.001894180 0.000024270 2 6 -0.002235175 -0.001372563 -0.000535975 3 6 0.000552213 -0.000463064 0.000286947 4 6 0.000897446 -0.000188392 0.000375843 5 6 0.000356514 0.000335656 -0.000254642 6 6 0.001021880 0.001162082 -0.000033418 7 1 -0.000186614 0.000040868 0.000396906 8 1 0.000065161 -0.000009775 0.000043352 9 1 -0.000016112 -0.000002440 -0.000001400 10 1 0.000023657 0.000033395 -0.000025173 11 1 0.000012314 0.000012336 -0.000018777 12 1 0.000081872 0.000077360 -0.000027740 13 6 0.000980109 0.000878088 -0.000023081 14 1 0.000034388 0.000072401 0.000003217 15 1 -0.000224727 -0.000249285 -0.000055324 16 1 -0.000075411 0.000131456 0.000003986 17 6 0.001191004 0.001047494 -0.000132779 18 1 0.000030317 0.000070806 0.000034194 19 1 0.000169479 0.000055505 -0.000023890 20 1 0.000047563 0.000073095 -0.000010606 21 6 0.001926574 0.000853747 -0.000399646 22 1 -0.000865950 -0.000365370 -0.000293570 23 1 -0.000286295 0.000252937 0.000128684 24 1 0.000150635 -0.000584208 0.000340402 25 6 -0.001204686 -0.000790142 -0.000150019 26 1 -0.000049194 -0.000032311 0.000003138 27 1 -0.000071775 -0.000040324 -0.000007462 28 6 -0.000886044 -0.001189147 -0.000075849 29 1 -0.000044686 -0.000086938 0.000000997 30 1 -0.000051814 -0.000066134 -0.000025487 31 6 -0.000642573 -0.000713946 0.000135850 32 1 -0.000032800 -0.000060117 0.000016862 33 6 -0.000815605 -0.000818388 0.000049477 34 6 -0.000789554 -0.000327482 -0.000169780 35 1 -0.000132397 -0.000012884 0.000073125 36 1 0.000013327 -0.000050196 0.000022219 37 1 -0.000035631 0.000089736 -0.000042585 38 6 -0.000538365 -0.000274715 0.000153147 39 1 -0.000035582 -0.000014477 0.000008181 40 7 -0.000467629 0.000327372 0.000030382 41 1 -0.000033765 0.000012353 -0.000009387 42 1 -0.000030787 0.000009125 -0.000001820 43 1 -0.000012189 0.000040780 0.000004619 44 1 -0.000144695 0.000029914 -0.000008103 45 1 -0.000039291 -0.000001550 0.000010994 46 6 -0.000178092 -0.000198112 0.000018787 47 1 -0.000003534 -0.000019152 -0.000005613 48 1 -0.000003718 -0.000008355 -0.000001243 49 6 -0.000115213 0.000013226 0.000047890 50 6 -0.000157957 0.000196436 0.000108227 51 1 -0.000022166 0.000010375 0.000006123 52 1 -0.000004419 0.000023710 0.000010039 53 1 -0.000003492 0.000006149 0.000004366 54 6 -0.000059456 -0.000028097 -0.000003717 55 1 -0.000001834 -0.000008728 -0.000003928 56 6 -0.000024912 0.000049119 -0.000007282 57 1 -0.000001169 0.000003894 -0.000000679 58 1 -0.000002824 0.000004416 -0.000000891 59 17 0.000095522 0.000168282 0.000007637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878155 RMS 0.000490450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15066 NET REACTION COORDINATE UP TO THIS POINT = 11.68814 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.249714 -0.051097 -0.201565 2 6 0 -2.375485 0.933051 -0.132308 3 6 0 -1.965773 -0.060767 0.747917 4 6 0 -1.638289 -1.414671 0.228440 5 6 0 -2.956617 -2.220390 0.141464 6 6 0 -3.941915 -1.435751 -0.699930 7 1 0 -2.177069 0.724704 -1.182690 8 1 0 -1.190427 -1.354299 -0.766340 9 1 0 -0.936068 -1.920932 0.896071 10 1 0 -2.753674 -3.195127 -0.307456 11 1 0 -3.352299 -2.414291 1.143019 12 1 0 -3.593901 -1.384430 -1.737330 13 6 0 -4.888453 0.836897 -1.238640 14 1 0 -4.333356 0.866884 -2.176800 15 1 0 -5.871617 0.397943 -1.454206 16 1 0 -5.068943 1.851463 -0.882434 17 6 0 -4.919081 0.051056 1.142862 18 1 0 -4.910330 1.073409 1.527114 19 1 0 -5.970411 -0.225140 0.997892 20 1 0 -4.508566 -0.620586 1.895542 21 6 0 -1.910674 0.121030 2.222369 22 1 0 -0.868843 0.339132 2.485109 23 1 0 -2.524264 0.940790 2.595109 24 1 0 -2.169663 -0.803064 2.748190 25 6 0 -2.444958 2.402267 0.206258 26 1 0 -3.376249 2.831148 -0.175279 27 1 0 -2.453929 2.558859 1.287006 28 6 0 -1.287897 3.213605 -0.439139 29 1 0 -1.338381 3.086508 -1.525632 30 1 0 -1.512646 4.269656 -0.243803 31 6 0 1.011948 2.393079 -0.818798 32 1 0 0.660875 2.183058 -1.830832 33 6 0 0.116407 2.913231 0.038090 34 6 0 0.432808 3.331821 1.447772 35 1 0 -0.290470 2.929939 2.166435 36 1 0 1.425724 3.019623 1.770251 37 1 0 0.382510 4.423062 1.540638 38 6 0 2.453742 2.052667 -0.591601 39 1 0 2.783757 2.320179 0.415171 40 7 0 -6.382146 -3.687764 -0.825445 41 1 0 -6.005172 -4.356547 -1.489174 42 1 0 -6.530077 -4.194592 0.041086 43 1 0 -7.302345 -3.433060 -1.168983 44 1 0 -4.904685 -1.985402 -0.721498 45 1 0 3.064059 2.642328 -1.286451 46 6 0 2.714111 0.552946 -0.831826 47 1 0 2.083047 -0.024205 -0.147490 48 1 0 2.385738 0.302751 -1.850555 49 6 0 4.150545 0.120116 -0.668644 50 6 0 5.118947 0.664579 -1.679592 51 1 0 5.293392 1.735244 -1.527449 52 1 0 6.088709 0.168374 -1.653304 53 1 0 4.716001 0.550281 -2.691345 54 6 0 4.472171 -0.719554 0.328471 55 1 0 3.677325 -1.062860 0.988141 56 6 0 5.813367 -1.277332 0.640359 57 1 0 6.077967 -1.124618 1.687418 58 1 0 6.608501 -0.875683 0.016485 59 17 0 5.831074 -3.075937 0.402600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950722 0.0938768 0.0778534 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1953.7913732335 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000031 0.000000 -0.000020 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95896738 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12728493D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002902436 0.002107761 0.000233599 2 6 -0.002673213 -0.001335802 0.000115520 3 6 0.000452654 -0.000380537 0.000037267 4 6 0.000949607 -0.000161492 0.000360912 5 6 0.000375148 0.000411229 -0.000238856 6 6 0.000792056 0.001156681 -0.000106383 7 1 0.000038360 -0.000099390 -0.000173159 8 1 0.000065843 -0.000010960 0.000025630 9 1 0.000034725 -0.000048162 0.000076771 10 1 0.000032150 0.000033319 -0.000029459 11 1 0.000011634 0.000011149 -0.000019764 12 1 0.000070100 0.000059437 -0.000011892 13 6 0.000360201 0.000763821 -0.000080033 14 1 0.000027312 0.000115506 -0.000057180 15 1 0.000364962 0.000081839 0.000060043 16 1 -0.000014521 -0.000170202 -0.000072193 17 6 0.001398205 0.001190522 -0.000093976 18 1 0.000038675 -0.000032987 -0.000042926 19 1 0.000068225 0.000042077 -0.000077589 20 1 0.000069552 0.000091726 -0.000031819 21 6 -0.000774595 -0.000811961 0.000309087 22 1 0.001183011 0.000612752 0.000224412 23 1 0.000543704 -0.000454293 -0.000209135 24 1 0.000143282 0.000708036 -0.000393006 25 6 -0.001261328 -0.000860933 -0.000162838 26 1 -0.000064270 -0.000025654 -0.000003308 27 1 -0.000069876 -0.000059409 -0.000007912 28 6 -0.000916928 -0.001273187 -0.000083781 29 1 -0.000045440 -0.000088685 -0.000001760 30 1 -0.000054930 -0.000074163 -0.000023908 31 6 -0.000659499 -0.000751558 0.000146969 32 1 -0.000037289 -0.000062258 0.000011401 33 6 -0.000877420 -0.000882461 0.000081992 34 6 -0.000891956 -0.000204422 0.000015931 35 1 0.000070554 0.000081775 -0.000123287 36 1 -0.000130269 -0.000005114 -0.000000087 37 1 -0.000012248 -0.000167885 -0.000033696 38 6 -0.000553946 -0.000278300 0.000153029 39 1 -0.000037006 -0.000014024 0.000011972 40 7 -0.000461377 0.000310276 0.000035981 41 1 -0.000037723 0.000017215 -0.000002626 42 1 -0.000030614 0.000014029 -0.000013200 43 1 -0.000016127 0.000044118 0.000004245 44 1 0.000156144 0.000186525 -0.000004921 45 1 -0.000042517 -0.000002826 0.000010365 46 6 -0.000174649 -0.000195614 0.000015333 47 1 -0.000007444 -0.000025740 -0.000002287 48 1 -0.000004957 -0.000010363 -0.000001216 49 6 -0.000114545 0.000014291 0.000049724 50 6 -0.000161038 0.000197770 0.000108715 51 1 -0.000023110 0.000014422 0.000006801 52 1 -0.000003009 0.000022839 0.000010625 53 1 -0.000003966 0.000006121 0.000004810 54 6 -0.000056838 -0.000025120 -0.000004915 55 1 -0.000003301 -0.000009957 -0.000002705 56 6 -0.000023221 0.000048336 -0.000007512 57 1 -0.000001341 0.000004485 -0.000000653 58 1 -0.000003121 0.000004888 -0.000001208 59 17 0.000095092 0.000170511 0.000008056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902436 RMS 0.000497244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15036 NET REACTION COORDINATE UP TO THIS POINT = 11.83850 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.239796 -0.043953 -0.200973 2 6 0 -2.384548 0.928518 -0.132591 3 6 0 -1.964171 -0.062457 0.748471 4 6 0 -1.635057 -1.415320 0.229643 5 6 0 -2.955298 -2.218962 0.140619 6 6 0 -3.938704 -1.431653 -0.700280 7 1 0 -2.180256 0.721027 -1.182365 8 1 0 -1.186322 -1.355035 -0.764689 9 1 0 -0.934890 -1.922528 0.898741 10 1 0 -2.752251 -3.193263 -0.309204 11 1 0 -3.351588 -2.413661 1.141785 12 1 0 -3.589829 -1.380839 -1.737581 13 6 0 -4.886188 0.839483 -1.238991 14 1 0 -4.331624 0.872504 -2.177671 15 1 0 -5.866445 0.395458 -1.453172 16 1 0 -5.070974 1.853000 -0.883784 17 6 0 -4.914395 0.055049 1.142330 18 1 0 -4.908072 1.076749 1.527652 19 1 0 -5.964660 -0.222889 0.994429 20 1 0 -4.504346 -0.616224 1.895453 21 6 0 -1.908141 0.120326 2.222307 22 1 0 -0.862952 0.347838 2.481947 23 1 0 -2.519260 0.939835 2.593358 24 1 0 -2.164249 -0.800846 2.749196 25 6 0 -2.449386 2.399268 0.205721 26 1 0 -3.379866 2.830003 -0.175306 27 1 0 -2.458166 2.555769 1.286504 28 6 0 -1.291022 3.209193 -0.439442 29 1 0 -1.341053 3.081359 -1.525875 30 1 0 -1.516019 4.265379 -0.245134 31 6 0 1.009690 2.390524 -0.818277 32 1 0 0.658733 2.179378 -1.830126 33 6 0 0.113471 2.910246 0.038310 34 6 0 0.429993 3.330888 1.447409 35 1 0 -0.293268 2.930606 2.166196 36 1 0 1.422434 3.018447 1.770546 37 1 0 0.380440 4.421828 1.538906 38 6 0 2.451880 2.051730 -0.591079 39 1 0 2.781572 2.319311 0.415782 40 7 0 -6.383470 -3.686840 -0.825344 41 1 0 -6.007385 -4.355656 -1.489525 42 1 0 -6.532068 -4.194040 0.040825 43 1 0 -7.303376 -3.430771 -1.168687 44 1 0 -4.902201 -1.978119 -0.722003 45 1 0 3.061564 2.642168 -1.285808 46 6 0 2.713531 0.552280 -0.831762 47 1 0 2.082736 -0.025593 -0.147743 48 1 0 2.385480 0.302183 -1.850620 49 6 0 4.150177 0.120173 -0.668472 50 6 0 5.118422 0.665248 -1.679225 51 1 0 5.292082 1.736048 -1.527069 52 1 0 6.088520 0.169726 -1.652679 53 1 0 4.715779 0.550644 -2.691065 54 6 0 4.471996 -0.719635 0.328461 55 1 0 3.677191 -1.063415 0.987946 56 6 0 5.813305 -1.277168 0.640336 57 1 0 6.077910 -1.124354 1.687381 58 1 0 6.608342 -0.875400 0.016416 59 17 0 5.831194 -3.075741 0.402619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2953843 0.0939099 0.0778961 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1954.4007750838 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000038 0.000082 -0.000044 Rot= 1.000000 0.000008 0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95925332 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12787106D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003110381 0.002236870 0.000161315 2 6 -0.002854044 -0.001506753 -0.000086195 3 6 0.000550166 -0.000506983 0.000267097 4 6 0.001012486 -0.000223441 0.000424665 5 6 0.000378406 0.000432334 -0.000277470 6 6 0.001053774 0.001341005 -0.000127507 7 1 0.000047020 -0.000042857 0.000000961 8 1 0.000073561 -0.000015421 0.000019654 9 1 0.000007528 -0.000020401 0.000028196 10 1 0.000022273 0.000037519 -0.000024186 11 1 0.000015067 0.000020509 -0.000030442 12 1 0.000035705 0.000028468 0.000031211 13 6 0.000843710 0.000676659 -0.000216716 14 1 -0.000037362 0.000068631 0.000042855 15 1 0.000019341 -0.000091310 -0.000023664 16 1 -0.000103277 0.000206168 0.000056719 17 6 0.001413512 0.001213399 -0.000306801 18 1 0.000029781 0.000144078 0.000073094 19 1 0.000090018 0.000020984 -0.000049318 20 1 0.000072082 0.000014466 0.000067082 21 6 0.002737444 0.000882083 -0.000545934 22 1 -0.001213680 -0.000520066 -0.000370225 23 1 -0.000579046 0.000518680 0.000237389 24 1 0.000173869 -0.000684515 0.000432779 25 6 -0.001366018 -0.000936956 -0.000155347 26 1 -0.000050471 -0.000023711 0.000009585 27 1 -0.000074535 -0.000042599 -0.000001379 28 6 -0.000981413 -0.001384161 -0.000081432 29 1 -0.000042756 -0.000089672 0.000000516 30 1 -0.000055305 -0.000065594 -0.000025531 31 6 -0.000699972 -0.000789138 0.000158026 32 1 -0.000033775 -0.000063949 0.000015734 33 6 -0.000890806 -0.000914709 0.000063755 34 6 -0.000800491 -0.000390765 -0.000205481 35 1 -0.000172970 -0.000020720 0.000107173 36 1 -0.000006568 -0.000030760 0.000011395 37 1 -0.000030258 0.000111762 -0.000040849 38 6 -0.000581407 -0.000288796 0.000161931 39 1 -0.000033331 -0.000012495 0.000008281 40 7 -0.000475259 0.000315479 0.000022908 41 1 -0.000037818 0.000013930 -0.000004082 42 1 -0.000035133 0.000002328 -0.000001492 43 1 -0.000001335 0.000041637 0.000009093 44 1 -0.000003572 0.000110542 -0.000032614 45 1 -0.000036950 0.000000084 0.000007933 46 6 -0.000183490 -0.000206916 0.000019219 47 1 -0.000002802 -0.000018754 -0.000004965 48 1 -0.000002582 -0.000008255 -0.000001438 49 6 -0.000116316 0.000017159 0.000051538 50 6 -0.000166986 0.000210088 0.000112272 51 1 -0.000021656 0.000010563 0.000005097 52 1 -0.000001599 0.000023067 0.000009867 53 1 -0.000002078 0.000004808 0.000004628 54 6 -0.000058488 -0.000027191 -0.000003901 55 1 -0.000001703 -0.000008482 -0.000003419 56 6 -0.000023136 0.000049442 -0.000008926 57 1 -0.000000459 0.000004080 -0.000000381 58 1 -0.000002060 0.000004199 -0.000000866 59 17 0.000094786 0.000174351 0.000008590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110381 RMS 0.000569658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15007 NET REACTION COORDINATE UP TO THIS POINT = 11.98857 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.229919 -0.036744 -0.200430 2 6 0 -2.393463 0.923892 -0.132984 3 6 0 -1.962488 -0.064038 0.749152 4 6 0 -1.631767 -1.416061 0.231009 5 6 0 -2.954025 -2.217518 0.139741 6 6 0 -3.935466 -1.427500 -0.700611 7 1 0 -2.179974 0.717691 -1.182043 8 1 0 -1.182057 -1.355804 -0.762884 9 1 0 -0.933685 -1.924353 0.901353 10 1 0 -2.751028 -3.191423 -0.310884 11 1 0 -3.350883 -2.412737 1.140516 12 1 0 -3.586469 -1.378048 -1.737857 13 6 0 -4.883875 0.842038 -1.239391 14 1 0 -4.330363 0.877698 -2.178359 15 1 0 -5.861641 0.392395 -1.452543 16 1 0 -5.074228 1.855395 -0.884821 17 6 0 -4.909816 0.059000 1.141735 18 1 0 -4.906049 1.080184 1.529450 19 1 0 -5.959074 -0.220748 0.990578 20 1 0 -4.501020 -0.612701 1.895658 21 6 0 -1.904794 0.121515 2.221694 22 1 0 -0.862656 0.347136 2.478461 23 1 0 -2.521179 0.939244 2.594129 24 1 0 -2.154655 -0.803011 2.750725 25 6 0 -2.453872 2.396161 0.205255 26 1 0 -3.383492 2.828894 -0.175158 27 1 0 -2.462427 2.552684 1.286065 28 6 0 -1.294195 3.204691 -0.439654 29 1 0 -1.343712 3.076191 -1.526039 30 1 0 -1.519388 4.261051 -0.246388 31 6 0 1.007423 2.387971 -0.817731 32 1 0 0.656633 2.175778 -1.829423 33 6 0 0.110533 2.907182 0.038591 34 6 0 0.427210 3.329788 1.447112 35 1 0 -0.297071 2.931935 2.166740 36 1 0 1.419330 3.016964 1.770978 37 1 0 0.378915 4.421222 1.536490 38 6 0 2.450017 2.050803 -0.590552 39 1 0 2.779448 2.318467 0.416369 40 7 0 -6.384725 -3.686041 -0.825272 41 1 0 -6.009561 -4.354913 -1.489894 42 1 0 -6.534054 -4.193646 0.040538 43 1 0 -7.304297 -3.428562 -1.168419 44 1 0 -4.899890 -1.970834 -0.722557 45 1 0 3.059093 2.642008 -1.285169 46 6 0 2.712931 0.551621 -0.831687 47 1 0 2.082411 -0.026922 -0.147962 48 1 0 2.385216 0.301636 -1.850681 49 6 0 4.149784 0.120224 -0.668301 50 6 0 5.117875 0.665906 -1.678863 51 1 0 5.290786 1.736825 -1.526698 52 1 0 6.088310 0.171059 -1.652068 53 1 0 4.715550 0.550995 -2.690793 54 6 0 4.471797 -0.719732 0.328445 55 1 0 3.677043 -1.063963 0.987761 56 6 0 5.813220 -1.277024 0.640299 57 1 0 6.077839 -1.124126 1.687330 58 1 0 6.608170 -0.875138 0.016344 59 17 0 5.831285 -3.075565 0.402600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2956965 0.0939433 0.0779389 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1954.9782418047 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000010 0.000009 -0.000021 Rot= 1.000000 -0.000001 0.000002 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95955982 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12687700D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003398110 0.002414570 0.000048601 2 6 -0.002885601 -0.001745632 -0.000538979 3 6 0.000615613 -0.000465046 0.000221946 4 6 0.001105857 -0.000153683 0.000462076 5 6 0.000390306 0.000515292 -0.000277897 6 6 0.001076936 0.001416666 -0.000070674 7 1 -0.000236122 0.000034573 0.000426220 8 1 0.000061778 -0.000008495 0.000038865 9 1 0.000006560 -0.000029074 0.000042868 10 1 0.000032781 0.000031224 -0.000031182 11 1 0.000007091 0.000012332 -0.000008072 12 1 0.000100385 0.000091900 -0.000046170 13 6 0.000568023 0.001039939 0.000011549 14 1 0.000091170 0.000110653 -0.000086379 15 1 0.000041787 -0.000098575 0.000012380 16 1 0.000004468 -0.000145732 -0.000089308 17 6 0.001399558 0.001294826 -0.000134281 18 1 0.000022289 -0.000025973 -0.000035571 19 1 0.000172683 0.000069314 -0.000025664 20 1 0.000046621 0.000109051 -0.000062092 21 6 -0.000642943 -0.000616889 0.000269070 22 1 0.001129808 0.000590993 0.000174019 23 1 0.000557056 -0.000495658 -0.000212516 24 1 0.000146689 0.000587749 -0.000347536 25 6 -0.001414195 -0.000959424 -0.000167061 26 1 -0.000050324 -0.000042628 0.000000042 27 1 -0.000068536 -0.000053069 -0.000006798 28 6 -0.001035160 -0.001466891 -0.000067970 29 1 -0.000046411 -0.000095256 0.000001135 30 1 -0.000052962 -0.000071615 -0.000025657 31 6 -0.000720398 -0.000834494 0.000162395 32 1 -0.000034327 -0.000061511 0.000014394 33 6 -0.000955915 -0.000986397 0.000088036 34 6 -0.000968126 -0.000278949 -0.000079387 35 1 -0.000013589 0.000041138 -0.000038867 36 1 -0.000039196 -0.000040375 0.000019456 37 1 -0.000022181 -0.000050885 -0.000045687 38 6 -0.000598843 -0.000295237 0.000160992 39 1 -0.000033660 -0.000012249 0.000009656 40 7 -0.000472951 0.000300326 0.000038454 41 1 -0.000037263 0.000010065 -0.000008289 42 1 -0.000034111 0.000005967 -0.000008989 43 1 -0.000007523 0.000046216 0.000005041 44 1 -0.000074748 0.000075583 0.000006789 45 1 -0.000040628 -0.000002233 0.000009187 46 6 -0.000180928 -0.000206685 0.000016974 47 1 -0.000004629 -0.000021007 -0.000003374 48 1 -0.000003833 -0.000008396 -0.000000342 49 6 -0.000116143 0.000018616 0.000053547 50 6 -0.000166544 0.000214890 0.000115286 51 1 -0.000022596 0.000011729 0.000004736 52 1 -0.000003686 0.000022988 0.000010425 53 1 -0.000002621 0.000004336 0.000004255 54 6 -0.000055937 -0.000025519 -0.000004855 55 1 -0.000002167 -0.000008445 -0.000003060 56 6 -0.000021201 0.000050254 -0.000008755 57 1 -0.000001027 0.000003424 -0.000001053 58 1 -0.000002825 0.000003808 -0.000001342 59 17 0.000094278 0.000177601 0.000009412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398110 RMS 0.000558944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14998 NET REACTION COORDINATE UP TO THIS POINT = 12.13856 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.219839 -0.029377 -0.200157 2 6 0 -2.402706 0.919067 -0.133338 3 6 0 -1.960594 -0.065665 0.749937 4 6 0 -1.628565 -1.416581 0.232317 5 6 0 -2.952840 -2.215962 0.138968 6 6 0 -3.932271 -1.423321 -0.700978 7 1 0 -2.186668 0.714376 -1.180618 8 1 0 -1.178359 -1.356279 -0.761239 9 1 0 -0.932483 -1.926030 0.903626 10 1 0 -2.749704 -3.189485 -0.312435 11 1 0 -3.350332 -2.411894 1.139378 12 1 0 -3.582527 -1.374654 -1.738219 13 6 0 -4.881946 0.844701 -1.239800 14 1 0 -4.328529 0.883132 -2.179136 15 1 0 -5.857167 0.388779 -1.451849 16 1 0 -5.076817 1.857002 -0.886417 17 6 0 -4.905385 0.062908 1.141046 18 1 0 -4.904260 1.083396 1.530349 19 1 0 -5.953261 -0.218694 0.987733 20 1 0 -4.497140 -0.608674 1.895289 21 6 0 -1.902267 0.120907 2.221644 22 1 0 -0.857374 0.354827 2.475278 23 1 0 -2.517373 0.937718 2.593099 24 1 0 -2.148331 -0.802095 2.751290 25 6 0 -2.458136 2.393099 0.204799 26 1 0 -3.386929 2.827607 -0.175008 27 1 0 -2.466225 2.549760 1.285614 28 6 0 -1.297269 3.200261 -0.439896 29 1 0 -1.346224 3.071280 -1.526244 30 1 0 -1.522497 4.256814 -0.247549 31 6 0 1.005259 2.385473 -0.817230 32 1 0 0.654712 2.172472 -1.828823 33 6 0 0.107663 2.904146 0.038833 34 6 0 0.424526 3.328874 1.446754 35 1 0 -0.300469 2.933509 2.167034 36 1 0 1.416238 3.015178 1.771438 37 1 0 0.377810 4.420593 1.534034 38 6 0 2.448259 2.049932 -0.590095 39 1 0 2.777530 2.317742 0.416838 40 7 0 -6.385883 -3.685249 -0.825145 41 1 0 -6.011464 -4.354092 -1.490217 42 1 0 -6.535933 -4.193319 0.040269 43 1 0 -7.305101 -3.426424 -1.168190 44 1 0 -4.898401 -1.963772 -0.722886 45 1 0 3.056726 2.641832 -1.284656 46 6 0 2.712400 0.551011 -0.831627 47 1 0 2.082144 -0.028135 -0.148154 48 1 0 2.384977 0.301123 -1.850733 49 6 0 4.149449 0.120293 -0.668143 50 6 0 5.117397 0.666518 -1.678536 51 1 0 5.289669 1.737535 -1.526404 52 1 0 6.088101 0.172236 -1.651515 53 1 0 4.715364 0.551296 -2.690548 54 6 0 4.471642 -0.719793 0.328434 55 1 0 3.676936 -1.064419 0.987604 56 6 0 5.813167 -1.276868 0.640277 57 1 0 6.077796 -1.123894 1.687294 58 1 0 6.608039 -0.874898 0.016278 59 17 0 5.831387 -3.075379 0.402628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2960047 0.0939745 0.0779802 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1955.5705635530 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000013 0.000066 -0.000037 Rot= 1.000000 0.000007 -0.000000 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95988556 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12699517D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003363803 0.002546453 0.000257746 2 6 -0.003534254 -0.001585850 0.000494108 3 6 0.000607265 -0.000563588 0.000186378 4 6 0.001141530 -0.000209209 0.000463609 5 6 0.000382361 0.000552099 -0.000273428 6 6 0.000833472 0.001405909 -0.000145206 7 1 0.000264478 -0.000172566 -0.000506712 8 1 0.000089427 -0.000013007 0.000006928 9 1 0.000041329 -0.000054373 0.000071493 10 1 0.000034015 0.000044408 -0.000030923 11 1 0.000015883 0.000027702 -0.000031324 12 1 0.000053279 0.000046733 0.000013230 13 6 0.000676751 0.000610887 -0.000322889 14 1 -0.000056693 0.000102126 0.000019545 15 1 0.000227851 0.000032586 0.000038368 16 1 -0.000112504 0.000194253 0.000042931 17 6 0.001662173 0.001398525 -0.000282601 18 1 0.000046911 0.000064143 0.000021112 19 1 -0.000012960 0.000004373 -0.000118139 20 1 0.000093301 0.000061636 0.000032909 21 6 0.002284726 0.000589552 -0.000336624 22 1 -0.000847287 -0.000305667 -0.000269356 23 1 -0.000331690 0.000285487 0.000134931 24 1 0.000204911 -0.000366075 0.000264533 25 6 -0.001471821 -0.001086011 -0.000155874 26 1 -0.000079399 -0.000018081 0.000006133 27 1 -0.000087985 -0.000067292 -0.000000110 28 6 -0.001058401 -0.001552043 -0.000078579 29 1 -0.000053172 -0.000108978 -0.000002531 30 1 -0.000071204 -0.000085961 -0.000024552 31 6 -0.000738035 -0.000855831 0.000179323 32 1 -0.000044189 -0.000076058 0.000012020 33 6 -0.000988273 -0.001041763 0.000101019 34 6 -0.000916598 -0.000308422 -0.000078001 35 1 -0.000028185 0.000052627 -0.000037848 36 1 -0.000104200 -0.000007844 -0.000001756 37 1 -0.000022549 -0.000087877 -0.000041656 38 6 -0.000610397 -0.000297456 0.000162885 39 1 -0.000039359 -0.000013291 0.000013219 40 7 -0.000461998 0.000280875 0.000043986 41 1 -0.000040683 0.000016253 -0.000005444 42 1 -0.000037654 0.000010198 -0.000014963 43 1 -0.000012667 0.000048640 0.000004683 44 1 0.000280811 0.000263493 -0.000016616 45 1 -0.000047269 -0.000000295 0.000006630 46 6 -0.000183476 -0.000209190 0.000021156 47 1 -0.000005953 -0.000026728 -0.000002999 48 1 -0.000004140 -0.000011520 -0.000001599 49 6 -0.000115788 0.000023427 0.000054916 50 6 -0.000171305 0.000209503 0.000112080 51 1 -0.000023613 0.000018429 0.000006956 52 1 0.000001706 0.000022877 0.000011514 53 1 -0.000003860 0.000005799 0.000004908 54 6 -0.000054991 -0.000022519 -0.000004278 55 1 -0.000002868 -0.000010152 -0.000002800 56 6 -0.000020314 0.000049023 -0.000010033 57 1 -0.000000556 0.000005528 -0.000000327 58 1 -0.000002381 0.000005259 -0.000001192 59 17 0.000092688 0.000178845 0.000009114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534254 RMS 0.000603157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15040 NET REACTION COORDINATE UP TO THIS POINT = 12.28895 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.210070 -0.021986 -0.199603 2 6 0 -2.412355 0.914304 -0.133544 3 6 0 -1.958877 -0.067351 0.750598 4 6 0 -1.625133 -1.417247 0.233654 5 6 0 -2.951630 -2.214298 0.138154 6 6 0 -3.929285 -1.419104 -0.701322 7 1 0 -2.184171 0.710913 -1.180799 8 1 0 -1.174282 -1.356943 -0.759624 9 1 0 -0.931159 -1.927967 0.906201 10 1 0 -2.748413 -3.187443 -0.314024 11 1 0 -3.349656 -2.410822 1.138193 12 1 0 -3.579120 -1.371533 -1.738488 13 6 0 -4.879814 0.847191 -1.240282 14 1 0 -4.327811 0.888121 -2.180125 15 1 0 -5.852472 0.386726 -1.450644 16 1 0 -5.079523 1.859355 -0.887691 17 6 0 -4.900888 0.066858 1.140374 18 1 0 -4.902302 1.086684 1.531418 19 1 0 -5.948005 -0.216683 0.983404 20 1 0 -4.493639 -0.604842 1.895326 21 6 0 -1.899063 0.121700 2.221159 22 1 0 -0.856156 0.355671 2.472123 23 1 0 -2.517202 0.937216 2.593193 24 1 0 -2.140194 -0.802773 2.752694 25 6 0 -2.462611 2.389950 0.204357 26 1 0 -3.390511 2.826709 -0.174750 27 1 0 -2.470383 2.546600 1.285216 28 6 0 -1.300379 3.195686 -0.440082 29 1 0 -1.348830 3.066189 -1.526399 30 1 0 -1.525821 4.252390 -0.248644 31 6 0 1.003085 2.382972 -0.816688 32 1 0 0.652698 2.168983 -1.828146 33 6 0 0.104783 2.901087 0.039130 34 6 0 0.421871 3.327845 1.446436 35 1 0 -0.303057 2.933937 2.167100 36 1 0 1.413321 3.014361 1.771547 37 1 0 0.375626 4.419369 1.532356 38 6 0 2.446495 2.049071 -0.589610 39 1 0 2.775549 2.316998 0.417369 40 7 0 -6.386998 -3.684613 -0.825051 41 1 0 -6.013504 -4.353496 -1.490570 42 1 0 -6.537871 -4.193081 0.039952 43 1 0 -7.305841 -3.424260 -1.167954 44 1 0 -4.895148 -1.956542 -0.723260 45 1 0 3.054328 2.641683 -1.284129 46 6 0 2.711861 0.550399 -0.831551 47 1 0 2.081870 -0.029400 -0.148346 48 1 0 2.384743 0.300593 -1.850776 49 6 0 4.149109 0.120356 -0.667979 50 6 0 5.116910 0.667122 -1.678208 51 1 0 5.288513 1.738258 -1.526076 52 1 0 6.087917 0.173433 -1.650961 53 1 0 4.715154 0.551615 -2.690296 54 6 0 4.471481 -0.719868 0.328422 55 1 0 3.676819 -1.064909 0.987441 56 6 0 5.813107 -1.276737 0.640243 57 1 0 6.077750 -1.123670 1.687246 58 1 0 6.607897 -0.874659 0.016208 59 17 0 5.831476 -3.075214 0.402618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2963174 0.0940060 0.0780217 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1956.1570957023 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000024 0.000027 -0.000032 Rot= 1.000000 0.000001 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96023204 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12580415D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003764032 0.002706119 -0.000028432 2 6 -0.003219162 -0.002114540 -0.000823128 3 6 0.000692219 -0.000513491 0.000343439 4 6 0.001255204 -0.000152179 0.000517501 5 6 0.000398185 0.000622737 -0.000293223 6 6 0.001430705 0.001756650 -0.000078786 7 1 -0.000338310 0.000085415 0.000720397 8 1 0.000084922 -0.000014657 0.000039176 9 1 0.000009966 -0.000033474 0.000039973 10 1 0.000040052 0.000050560 -0.000030703 11 1 0.000014690 0.000029125 -0.000020402 12 1 0.000086815 0.000084131 -0.000012408 13 6 0.000652414 0.001109022 -0.000034166 14 1 0.000086138 0.000109063 -0.000089575 15 1 -0.000055145 -0.000154090 -0.000007078 16 1 -0.000011168 -0.000069349 -0.000068181 17 6 0.001402244 0.001351707 -0.000338360 18 1 0.000011724 0.000095606 0.000040702 19 1 0.000289439 0.000095150 -0.000006728 20 1 0.000063811 0.000086992 -0.000018213 21 6 0.000293723 -0.000244779 -0.000037630 22 1 0.000680682 0.000350775 0.000039468 23 1 0.000211969 -0.000172118 -0.000087427 24 1 0.000166235 0.000161428 -0.000087575 25 6 -0.001556286 -0.001064448 -0.000157525 26 1 -0.000057940 -0.000054530 0.000014897 27 1 -0.000091229 -0.000061922 -0.000003910 28 6 -0.001131447 -0.001641792 -0.000047349 29 1 -0.000060430 -0.000123931 0.000001119 30 1 -0.000069795 -0.000094042 -0.000028798 31 6 -0.000768589 -0.000898872 0.000176582 32 1 -0.000042168 -0.000079991 0.000020834 33 6 -0.001016350 -0.001082779 0.000095183 34 6 -0.000921650 -0.000434166 -0.000214152 35 1 -0.000172748 -0.000021469 0.000104463 36 1 0.000009444 -0.000053066 0.000020580 37 1 -0.000041826 0.000116406 -0.000062420 38 6 -0.000629379 -0.000303181 0.000164489 39 1 -0.000041124 -0.000014274 0.000008393 40 7 -0.000466992 0.000280689 0.000039365 41 1 -0.000041756 0.000007258 -0.000012643 42 1 -0.000042636 -0.000002374 -0.000001965 43 1 -0.000003086 0.000050302 0.000005269 44 1 -0.000317796 0.000001732 -0.000013585 45 1 -0.000051177 -0.000002096 0.000009380 46 6 -0.000186019 -0.000213890 0.000023324 47 1 -0.000002823 -0.000023174 -0.000004901 48 1 -0.000003904 -0.000010310 -0.000000191 49 6 -0.000116454 0.000024654 0.000056749 50 6 -0.000168325 0.000218405 0.000115573 51 1 -0.000024838 0.000012455 0.000005718 52 1 -0.000004021 0.000026269 0.000011587 53 1 -0.000003572 0.000005645 0.000004621 54 6 -0.000054127 -0.000022679 -0.000003185 55 1 -0.000001456 -0.000009489 -0.000003793 56 6 -0.000019233 0.000051501 -0.000009759 57 1 -0.000000545 0.000004075 -0.000001256 58 1 -0.000002729 0.000004466 -0.000001472 59 17 0.000091623 0.000182812 0.000010134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003764032 RMS 0.000612369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15069 NET REACTION COORDINATE UP TO THIS POINT = 12.43964 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.200012 -0.014469 -0.199512 2 6 0 -2.421792 0.909175 -0.133890 3 6 0 -1.956919 -0.068981 0.751506 4 6 0 -1.621815 -1.417705 0.235001 5 6 0 -2.950533 -2.212569 0.137424 6 6 0 -3.926057 -1.414705 -0.701629 7 1 0 -2.190674 0.707813 -1.178825 8 1 0 -1.170619 -1.357386 -0.758050 9 1 0 -0.929888 -1.929777 0.908380 10 1 0 -2.747124 -3.185368 -0.315363 11 1 0 -3.349088 -2.409569 1.137132 12 1 0 -3.575741 -1.368615 -1.738870 13 6 0 -4.878184 0.849747 -1.240821 14 1 0 -4.326497 0.893079 -2.181076 15 1 0 -5.848511 0.383324 -1.450050 16 1 0 -5.082130 1.860997 -0.889278 17 6 0 -4.896625 0.070731 1.139480 18 1 0 -4.900925 1.089933 1.532878 19 1 0 -5.942179 -0.214658 0.980735 20 1 0 -4.490148 -0.601154 1.894883 21 6 0 -1.896247 0.121563 2.220992 22 1 0 -0.851946 0.361755 2.468957 23 1 0 -2.515621 0.935845 2.592473 24 1 0 -2.132462 -0.803076 2.753746 25 6 0 -2.466811 2.386794 0.204003 26 1 0 -3.393889 2.825325 -0.174359 27 1 0 -2.474067 2.543693 1.284868 28 6 0 -1.303445 3.191181 -0.440224 29 1 0 -1.351314 3.061267 -1.526515 30 1 0 -1.528877 4.248102 -0.249675 31 6 0 1.000984 2.380518 -0.816188 32 1 0 0.650853 2.165770 -1.827555 33 6 0 0.101965 2.898005 0.039417 34 6 0 0.419315 3.326819 1.446109 35 1 0 -0.306852 2.935831 2.167907 36 1 0 1.410497 3.012523 1.771985 37 1 0 0.374879 4.419104 1.529484 38 6 0 2.444804 2.048256 -0.589188 39 1 0 2.773777 2.316374 0.417761 40 7 0 -6.388022 -3.683934 -0.824940 41 1 0 -6.015109 -4.352761 -1.490850 42 1 0 -6.539547 -4.192829 0.039707 43 1 0 -7.306512 -3.422399 -1.167805 44 1 0 -4.894567 -1.949415 -0.723555 45 1 0 3.052024 2.641519 -1.283707 46 6 0 2.711360 0.549831 -0.831481 47 1 0 2.081640 -0.030508 -0.148485 48 1 0 2.384516 0.300102 -1.850806 49 6 0 4.148791 0.120433 -0.667825 50 6 0 5.116458 0.667687 -1.677909 51 1 0 5.287536 1.738896 -1.525800 52 1 0 6.087698 0.174475 -1.650482 53 1 0 4.714963 0.551913 -2.690071 54 6 0 4.471335 -0.719917 0.328415 55 1 0 3.676726 -1.065313 0.987311 56 6 0 5.813055 -1.276594 0.640218 57 1 0 6.077714 -1.123463 1.687208 58 1 0 6.607778 -0.874443 0.016147 59 17 0 5.831555 -3.075040 0.402634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2966286 0.0940359 0.0780623 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1956.7376346283 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000005 0.000051 -0.000025 Rot= 1.000000 0.000006 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96059732 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12510895D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003640290 0.002851939 0.000194666 2 6 -0.003999478 -0.001756806 0.000530282 3 6 0.000755188 -0.000659935 0.000227420 4 6 0.001310096 -0.000181677 0.000517605 5 6 0.000400683 0.000693575 -0.000267514 6 6 0.000618091 0.001449339 -0.000141792 7 1 0.000256845 -0.000201489 -0.000530588 8 1 0.000102724 -0.000009922 0.000029655 9 1 0.000045918 -0.000067057 0.000075945 10 1 0.000040900 0.000052968 -0.000044302 11 1 0.000012861 0.000033285 -0.000020650 12 1 0.000103923 0.000090413 -0.000028302 13 6 0.000663747 0.000737253 -0.000314732 14 1 -0.000026173 0.000132266 -0.000025802 15 1 0.000204623 0.000001012 0.000062749 16 1 -0.000109318 0.000176129 0.000005312 17 6 0.001796762 0.001578448 -0.000229238 18 1 0.000065177 -0.000013921 -0.000031722 19 1 -0.000022740 0.000005930 -0.000168457 20 1 0.000108854 0.000117404 -0.000015921 21 6 0.001585876 0.000274446 -0.000054514 22 1 -0.000373120 -0.000052399 -0.000179493 23 1 0.000003681 -0.000027517 0.000012248 24 1 0.000256893 0.000010453 0.000035135 25 6 -0.001577997 -0.001227603 -0.000136312 26 1 -0.000109165 -0.000025320 0.000003943 27 1 -0.000106915 -0.000092535 -0.000008004 28 6 -0.001144769 -0.001719111 -0.000060166 29 1 -0.000068836 -0.000138984 -0.000001366 30 1 -0.000089068 -0.000119850 -0.000028724 31 6 -0.000779989 -0.000924916 0.000191448 32 1 -0.000053975 -0.000091964 0.000015319 33 6 -0.001073842 -0.001167275 0.000128274 34 6 -0.001034575 -0.000265987 -0.000010586 35 1 0.000055633 0.000092685 -0.000121638 36 1 -0.000135525 -0.000019029 0.000002875 37 1 -0.000032586 -0.000194961 -0.000051926 38 6 -0.000634650 -0.000303485 0.000158984 39 1 -0.000049211 -0.000016197 0.000015057 40 7 -0.000438206 0.000252325 0.000048773 41 1 -0.000046520 0.000017740 -0.000006800 42 1 -0.000046735 0.000007390 -0.000013018 43 1 -0.000021970 0.000056813 0.000002069 44 1 0.000511147 0.000398566 0.000014548 45 1 -0.000063362 -0.000002759 0.000009450 46 6 -0.000182936 -0.000211624 0.000025771 47 1 -0.000008099 -0.000033737 -0.000002547 48 1 -0.000006292 -0.000014494 -0.000001248 49 6 -0.000113845 0.000028814 0.000058089 50 6 -0.000168831 0.000208019 0.000111482 51 1 -0.000027452 0.000021942 0.000008543 52 1 -0.000001652 0.000026970 0.000013399 53 1 -0.000005964 0.000007985 0.000005574 54 6 -0.000051221 -0.000017980 -0.000002866 55 1 -0.000003422 -0.000011861 -0.000003083 56 6 -0.000016694 0.000049912 -0.000010364 57 1 -0.000000959 0.000006399 -0.000000908 58 1 -0.000003355 0.000006159 -0.000001799 59 17 0.000089537 0.000183814 0.000009768 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999478 RMS 0.000639827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15096 NET REACTION COORDINATE UP TO THIS POINT = 12.59061 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.190331 -0.006903 -0.199133 2 6 0 -2.431837 0.904238 -0.134019 3 6 0 -1.954969 -0.070698 0.752264 4 6 0 -1.618277 -1.418231 0.236366 5 6 0 -2.949401 -2.210670 0.136693 6 6 0 -3.923349 -1.410451 -0.702008 7 1 0 -2.188775 0.704392 -1.178720 8 1 0 -1.166715 -1.357861 -0.756490 9 1 0 -0.928497 -1.931832 0.910738 10 1 0 -2.745798 -3.183090 -0.316917 11 1 0 -3.348465 -2.408374 1.136071 12 1 0 -3.572154 -1.365188 -1.739152 13 6 0 -4.876309 0.852271 -1.241365 14 1 0 -4.326069 0.897969 -2.182289 15 1 0 -5.844270 0.381131 -1.448462 16 1 0 -5.084758 1.863373 -0.890856 17 6 0 -4.892280 0.074663 1.138701 18 1 0 -4.899063 1.093049 1.533428 19 1 0 -5.937069 -0.212814 0.976264 20 1 0 -4.486516 -0.597152 1.894627 21 6 0 -1.893215 0.121953 2.220664 22 1 0 -0.849778 0.363843 2.465848 23 1 0 -2.513648 0.935125 2.592314 24 1 0 -2.125351 -0.802843 2.754668 25 6 0 -2.471182 2.383588 0.203628 26 1 0 -3.397416 2.824321 -0.174004 27 1 0 -2.478135 2.540458 1.284534 28 6 0 -1.306497 3.186555 -0.440367 29 1 0 -1.353912 3.056076 -1.526618 30 1 0 -1.532186 4.243608 -0.250741 31 6 0 0.998899 2.378061 -0.815671 32 1 0 0.648890 2.162307 -1.826883 33 6 0 0.099161 2.894946 0.039720 34 6 0 0.416765 3.325859 1.445776 35 1 0 -0.308933 2.936003 2.167762 36 1 0 1.407715 3.011803 1.772059 37 1 0 0.372505 4.417687 1.527986 38 6 0 2.443132 2.047454 -0.588758 39 1 0 2.771894 2.315715 0.418229 40 7 0 -6.389004 -3.683437 -0.824820 41 1 0 -6.017016 -4.352278 -1.491208 42 1 0 -6.541484 -4.192819 0.039361 43 1 0 -7.307081 -3.420279 -1.167605 44 1 0 -4.890722 -1.942258 -0.723644 45 1 0 3.049680 2.641394 -1.283278 46 6 0 2.710879 0.549264 -0.831408 47 1 0 2.081415 -0.031698 -0.148653 48 1 0 2.384303 0.299586 -1.850833 49 6 0 4.148498 0.120504 -0.667670 50 6 0 5.116024 0.668241 -1.677613 51 1 0 5.286484 1.739564 -1.525504 52 1 0 6.087531 0.175565 -1.649984 53 1 0 4.714763 0.552214 -2.689839 54 6 0 4.471206 -0.719972 0.328409 55 1 0 3.676635 -1.065754 0.987164 56 6 0 5.813017 -1.276468 0.640189 57 1 0 6.077688 -1.123244 1.687164 58 1 0 6.607658 -0.874222 0.016075 59 17 0 5.831641 -3.074881 0.402638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2969415 0.0940653 0.0781025 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1957.3293866007 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000036 0.000033 -0.000039 Rot= 1.000000 0.000002 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96098149 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12369621D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003967644 0.002989981 -0.000051056 2 6 -0.003661922 -0.002304771 -0.000659395 3 6 0.000745342 -0.000586083 0.000394743 4 6 0.001415182 -0.000152830 0.000559059 5 6 0.000410471 0.000753319 -0.000296276 6 6 0.001715330 0.002046695 -0.000093087 7 1 -0.000281437 0.000041728 0.000603707 8 1 0.000108257 -0.000017050 0.000037197 9 1 0.000031228 -0.000054345 0.000059546 10 1 0.000046497 0.000077990 -0.000027962 11 1 0.000024354 0.000047649 -0.000038998 12 1 0.000073458 0.000080918 0.000015037 13 6 0.000578011 0.001084205 -0.000134013 14 1 0.000056758 0.000116040 -0.000077594 15 1 0.000048248 -0.000096854 0.000009492 16 1 -0.000040512 -0.000025860 -0.000064276 17 6 0.001505854 0.001447432 -0.000491169 18 1 0.000010563 0.000175113 0.000083309 19 1 0.000324416 0.000104659 -0.000027047 20 1 0.000090673 0.000087180 0.000007106 21 6 0.000989977 -0.000016415 -0.000233142 22 1 0.000371494 0.000196959 -0.000039210 23 1 -0.000009473 0.000048127 -0.000000589 24 1 0.000212955 -0.000098622 0.000082761 25 6 -0.001684194 -0.001221801 -0.000137865 26 1 -0.000077056 -0.000056441 0.000022749 27 1 -0.000111210 -0.000078492 -0.000002629 28 6 -0.001225624 -0.001828383 -0.000030604 29 1 -0.000072584 -0.000151358 0.000001419 30 1 -0.000085661 -0.000120339 -0.000033415 31 6 -0.000817836 -0.000971117 0.000192096 32 1 -0.000050723 -0.000097309 0.000024197 33 6 -0.001090915 -0.001191305 0.000114267 34 6 -0.000922802 -0.000516820 -0.000244928 35 1 -0.000220779 -0.000031701 0.000139500 36 1 -0.000016170 -0.000044367 0.000009437 37 1 -0.000050046 0.000149174 -0.000071256 38 6 -0.000661109 -0.000312088 0.000166311 39 1 -0.000048979 -0.000016045 0.000007872 40 7 -0.000452632 0.000241065 0.000053165 41 1 -0.000049296 0.000010297 -0.000012454 42 1 -0.000050826 0.000001460 -0.000012972 43 1 0.000000219 0.000057196 0.000007282 44 1 -0.000480397 -0.000027914 -0.000034387 45 1 -0.000062239 -0.000001927 0.000009731 46 6 -0.000188644 -0.000220270 0.000028185 47 1 -0.000002462 -0.000027134 -0.000005344 48 1 -0.000004320 -0.000012839 -0.000000234 49 6 -0.000115636 0.000029624 0.000059965 50 6 -0.000170785 0.000222137 0.000115360 51 1 -0.000027428 0.000013540 0.000006559 52 1 -0.000004710 0.000029937 0.000012706 53 1 -0.000004263 0.000007213 0.000005716 54 6 -0.000051878 -0.000019672 -0.000001207 55 1 -0.000001024 -0.000010484 -0.000004242 56 6 -0.000016857 0.000052421 -0.000010871 57 1 0.000000036 0.000005310 -0.000001149 58 1 -0.000002558 0.000005396 -0.000001721 59 17 0.000088017 0.000187871 0.000010620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003967644 RMS 0.000670068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15109 NET REACTION COORDINATE UP TO THIS POINT = 12.74169 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.180545 0.000650 -0.199157 2 6 0 -2.441466 0.898956 -0.134263 3 6 0 -1.953011 -0.072364 0.753223 4 6 0 -1.614778 -1.418644 0.237741 5 6 0 -2.948358 -2.208735 0.135998 6 6 0 -3.920119 -1.405848 -0.702267 7 1 0 -2.193371 0.701339 -1.176773 8 1 0 -1.162947 -1.358294 -0.754960 9 1 0 -0.927148 -1.933811 0.912968 10 1 0 -2.744491 -3.180807 -0.318112 11 1 0 -3.347843 -2.406759 1.135062 12 1 0 -3.569105 -1.362363 -1.739526 13 6 0 -4.874923 0.854690 -1.242024 14 1 0 -4.325278 0.902488 -2.183461 15 1 0 -5.840559 0.378575 -1.447822 16 1 0 -5.087225 1.865045 -0.892508 17 6 0 -4.888109 0.078546 1.137662 18 1 0 -4.897884 1.096363 1.534932 19 1 0 -5.931340 -0.210760 0.973446 20 1 0 -4.483095 -0.593467 1.894129 21 6 0 -1.890149 0.122096 2.220430 22 1 0 -0.846120 0.368998 2.462680 23 1 0 -2.513072 0.933942 2.591800 24 1 0 -2.116655 -0.803681 2.756158 25 6 0 -2.475356 2.380331 0.203359 26 1 0 -3.400787 2.822887 -0.173461 27 1 0 -2.481845 2.537458 1.284280 28 6 0 -1.309562 3.181944 -0.440438 29 1 0 -1.356414 3.050975 -1.526657 30 1 0 -1.535268 4.239215 -0.251764 31 6 0 0.996838 2.375622 -0.815166 32 1 0 0.647056 2.159053 -1.826266 33 6 0 0.096376 2.891842 0.040043 34 6 0 0.414286 3.324778 1.445467 35 1 0 -0.312629 2.937746 2.168645 36 1 0 1.405020 3.010163 1.772385 37 1 0 0.371672 4.417400 1.525158 38 6 0 2.441487 2.046681 -0.588361 39 1 0 2.770182 2.315153 0.418583 40 7 0 -6.389928 -3.682864 -0.824724 41 1 0 -6.018512 -4.351659 -1.491475 42 1 0 -6.543087 -4.192580 0.039114 43 1 0 -7.307624 -3.418493 -1.167495 44 1 0 -4.890738 -1.935003 -0.723998 45 1 0 3.047396 2.641260 -1.282914 46 6 0 2.710408 0.548726 -0.831332 47 1 0 2.081218 -0.032754 -0.148768 48 1 0 2.384096 0.299104 -1.850849 49 6 0 4.148203 0.120585 -0.667520 50 6 0 5.115596 0.668776 -1.677335 51 1 0 5.285564 1.740166 -1.525244 52 1 0 6.087327 0.176554 -1.649541 53 1 0 4.714574 0.552503 -2.689627 54 6 0 4.471074 -0.720012 0.328405 55 1 0 3.676557 -1.066127 0.987049 56 6 0 5.812971 -1.276335 0.640160 57 1 0 6.077668 -1.123047 1.687121 58 1 0 6.607550 -0.874021 0.016012 59 17 0 5.831706 -3.074719 0.402645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2972577 0.0940937 0.0781426 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1957.9069071010 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000003 0.000047 -0.000022 Rot= 1.000000 0.000005 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96138255 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12519982D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003842376 0.003141275 0.000074958 2 6 -0.004256083 -0.001996250 0.000307477 3 6 0.000886630 -0.000747695 0.000331034 4 6 0.001492688 -0.000154426 0.000587972 5 6 0.000423578 0.000851935 -0.000267255 6 6 0.000516947 0.001549507 -0.000167729 7 1 0.000142931 -0.000166571 -0.000307952 8 1 0.000115291 -0.000010564 0.000045687 9 1 0.000042523 -0.000068465 0.000066356 10 1 0.000044598 0.000060473 -0.000054862 11 1 0.000011425 0.000041878 -0.000012698 12 1 0.000126496 0.000112932 -0.000037529 13 6 0.000714669 0.000925132 -0.000315847 14 1 -0.000011191 0.000148279 -0.000032443 15 1 0.000101655 -0.000084513 0.000053113 16 1 -0.000101616 0.000154296 -0.000027381 17 6 0.001869957 0.001722227 -0.000280310 18 1 0.000069934 -0.000012276 -0.000039844 19 1 0.000018014 0.000013749 -0.000174939 20 1 0.000119515 0.000139426 -0.000030143 21 6 0.001340913 0.000110372 0.000081847 22 1 -0.000134022 0.000077467 -0.000145715 23 1 0.000155352 -0.000164493 -0.000041250 24 1 0.000304238 0.000187210 -0.000071942 25 6 -0.001694878 -0.001364247 -0.000109996 26 1 -0.000121135 -0.000040245 0.000008237 27 1 -0.000120288 -0.000105193 -0.000009048 28 6 -0.001244342 -0.001905026 -0.000040861 29 1 -0.000080654 -0.000164845 0.000000556 30 1 -0.000101959 -0.000142337 -0.000033478 31 6 -0.000833438 -0.001002882 0.000206617 32 1 -0.000060980 -0.000105540 0.000018896 33 6 -0.001153203 -0.001283326 0.000145803 34 6 -0.001104161 -0.000301479 -0.000026565 35 1 0.000044791 0.000091617 -0.000115045 36 1 -0.000128664 -0.000031498 0.000009513 37 1 -0.000043822 -0.000193691 -0.000062989 38 6 -0.000668991 -0.000313835 0.000158713 39 1 -0.000055361 -0.000017568 0.000015631 40 7 -0.000421761 0.000232665 0.000044151 41 1 -0.000052122 0.000016942 -0.000006931 42 1 -0.000055577 -0.000003381 -0.000003488 43 1 -0.000020952 0.000065430 0.000001707 44 1 0.000661360 0.000476356 0.000026191 45 1 -0.000074120 -0.000004105 0.000010771 46 6 -0.000184459 -0.000217757 0.000029198 47 1 -0.000008276 -0.000037048 -0.000002661 48 1 -0.000007098 -0.000016153 -0.000000706 49 6 -0.000112512 0.000033465 0.000061483 50 6 -0.000169308 0.000213495 0.000112392 51 1 -0.000030294 0.000022799 0.000008991 52 1 -0.000004541 0.000030590 0.000014499 53 1 -0.000006627 0.000009068 0.000006439 54 6 -0.000047848 -0.000014765 -0.000001404 55 1 -0.000003562 -0.000012735 -0.000003130 56 6 -0.000013179 0.000051549 -0.000011020 57 1 -0.000000964 0.000006660 -0.000001487 58 1 -0.000003852 0.000006441 -0.000002242 59 17 0.000085958 0.000189675 0.000010660 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256083 RMS 0.000684320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15114 NET REACTION COORDINATE UP TO THIS POINT = 12.89283 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.171109 0.008344 -0.199020 2 6 0 -2.451554 0.893852 -0.134353 3 6 0 -1.950864 -0.074105 0.754118 4 6 0 -1.611118 -1.419048 0.239152 5 6 0 -2.947281 -2.206591 0.135326 6 6 0 -3.917618 -1.401501 -0.702693 7 1 0 -2.193105 0.698095 -1.176075 8 1 0 -1.159141 -1.358643 -0.753426 9 1 0 -0.925667 -1.935961 0.915116 10 1 0 -2.743180 -3.178303 -0.319620 11 1 0 -3.347254 -2.405346 1.134090 12 1 0 -3.565605 -1.358911 -1.739830 13 6 0 -4.873301 0.857263 -1.242657 14 1 0 -4.325054 0.907190 -2.184767 15 1 0 -5.836800 0.375999 -1.446215 16 1 0 -5.089903 1.867411 -0.894323 17 6 0 -4.883885 0.082510 1.136741 18 1 0 -4.896234 1.099475 1.535369 19 1 0 -5.926215 -0.209054 0.969225 20 1 0 -4.479408 -0.589428 1.893629 21 6 0 -1.887044 0.122331 2.220205 22 1 0 -0.843403 0.371819 2.459599 23 1 0 -2.510432 0.933070 2.591570 24 1 0 -2.109532 -0.803144 2.756909 25 6 0 -2.479614 2.377030 0.203086 26 1 0 -3.404266 2.821600 -0.172987 27 1 0 -2.485780 2.534226 1.284033 28 6 0 -1.312610 3.177237 -0.440537 29 1 0 -1.359016 3.045649 -1.526704 30 1 0 -1.538545 4.234658 -0.252845 31 6 0 0.994789 2.373164 -0.814657 32 1 0 0.645127 2.155601 -1.825596 33 6 0 0.093596 2.888736 0.040363 34 6 0 0.411791 3.323809 1.445130 35 1 0 -0.314709 2.938021 2.168591 36 1 0 1.402327 3.009387 1.772489 37 1 0 0.369391 4.416035 1.523528 38 6 0 2.439859 2.045913 -0.587966 39 1 0 2.768378 2.314564 0.418995 40 7 0 -6.390783 -3.682483 -0.824594 41 1 0 -6.020385 -4.351328 -1.491845 42 1 0 -6.545037 -4.192773 0.038737 43 1 0 -7.307991 -3.416289 -1.167327 44 1 0 -4.886435 -1.928046 -0.723970 45 1 0 3.045069 2.641148 -1.282557 46 6 0 2.709964 0.548188 -0.831258 47 1 0 2.081029 -0.033881 -0.148911 48 1 0 2.383899 0.298598 -1.850863 49 6 0 4.147939 0.120664 -0.667368 50 6 0 5.115193 0.669301 -1.677060 51 1 0 5.284587 1.740795 -1.524975 52 1 0 6.087167 0.177574 -1.649079 53 1 0 4.714385 0.552787 -2.689409 54 6 0 4.470965 -0.720052 0.328406 55 1 0 3.676485 -1.066526 0.986920 56 6 0 5.812945 -1.276213 0.640135 57 1 0 6.077656 -1.122839 1.687080 58 1 0 6.607446 -0.873818 0.015940 59 17 0 5.831785 -3.074564 0.402657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975736 0.0941216 0.0781821 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1958.5022077693 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000036 0.000034 -0.000039 Rot= 1.000000 0.000003 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96179845 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12687745D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004004907 0.003202483 -0.000082638 2 6 -0.004042569 -0.002385930 -0.000338245 3 6 0.000834456 -0.000664736 0.000416341 4 6 0.001578310 -0.000141220 0.000605299 5 6 0.000428856 0.000909531 -0.000298370 6 6 0.001927853 0.002269338 -0.000096198 7 1 -0.000152404 -0.000027454 0.000344146 8 1 0.000125622 -0.000015126 0.000035924 9 1 0.000050318 -0.000074792 0.000076559 10 1 0.000050590 0.000099534 -0.000028200 11 1 0.000029624 0.000063622 -0.000048744 12 1 0.000084642 0.000096768 0.000007623 13 6 0.000447048 0.001044984 -0.000223631 14 1 0.000045241 0.000133597 -0.000086089 15 1 0.000175115 -0.000022985 0.000031568 16 1 -0.000071376 0.000006526 -0.000070572 17 6 0.001643861 0.001593427 -0.000547605 18 1 0.000020635 0.000179438 0.000075303 19 1 0.000289076 0.000099710 -0.000059538 20 1 0.000115808 0.000111502 0.000003746 21 6 0.001350358 0.000091101 -0.000264365 22 1 0.000243305 0.000154958 -0.000078162 23 1 -0.000060080 0.000092573 0.000026120 24 1 0.000259751 -0.000170077 0.000136832 25 6 -0.001774108 -0.001385463 -0.000105185 26 1 -0.000099873 -0.000056694 0.000024543 27 1 -0.000125660 -0.000096755 -0.000001776 28 6 -0.001314495 -0.002005000 -0.000019039 29 1 -0.000083337 -0.000176406 0.000001651 30 1 -0.000099821 -0.000143212 -0.000037732 31 6 -0.000869315 -0.001048634 0.000210000 32 1 -0.000059187 -0.000112039 0.000025588 33 6 -0.001173315 -0.001308950 0.000137007 34 6 -0.000987439 -0.000541753 -0.000230515 35 1 -0.000206669 -0.000018376 0.000117755 36 1 -0.000042833 -0.000043478 0.000005826 37 1 -0.000055957 0.000115261 -0.000079185 38 6 -0.000696627 -0.000323900 0.000167182 39 1 -0.000055748 -0.000017340 0.000009142 40 7 -0.000432970 0.000200652 0.000068613 41 1 -0.000056106 0.000013374 -0.000013502 42 1 -0.000059470 0.000008106 -0.000025443 43 1 0.000003480 0.000064913 0.000010346 44 1 -0.000608464 -0.000045427 -0.000037532 45 1 -0.000072736 -0.000002190 0.000009685 46 6 -0.000190585 -0.000227069 0.000032137 47 1 -0.000002838 -0.000031506 -0.000005438 48 1 -0.000004967 -0.000015207 -0.000000101 49 6 -0.000114694 0.000034887 0.000063351 50 6 -0.000173825 0.000226305 0.000115517 51 1 -0.000029979 0.000016427 0.000007391 52 1 -0.000004764 0.000032722 0.000013920 53 1 -0.000005077 0.000008461 0.000006710 54 6 -0.000048764 -0.000016229 0.000000477 55 1 -0.000000924 -0.000011347 -0.000004473 56 6 -0.000013875 0.000053473 -0.000012007 57 1 0.000000435 0.000006364 -0.000001118 58 1 -0.000002542 0.000006202 -0.000002117 59 17 0.000084096 0.000193052 0.000011218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004042569 RMS 0.000716737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15119 NET REACTION COORDINATE UP TO THIS POINT = 13.04402 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.161771 0.015846 -0.199177 2 6 0 -2.461225 0.888508 -0.134461 3 6 0 -1.948809 -0.075806 0.755113 4 6 0 -1.607392 -1.419397 0.240569 5 6 0 -2.946257 -2.204408 0.134665 6 6 0 -3.914373 -1.396718 -0.702947 7 1 0 -2.195181 0.695106 -1.174336 8 1 0 -1.155262 -1.359023 -0.751927 9 1 0 -0.924212 -1.938131 0.917357 10 1 0 -2.741829 -3.175761 -0.320742 11 1 0 -3.346593 -2.403423 1.133123 12 1 0 -3.562518 -1.355809 -1.740227 13 6 0 -4.872135 0.859606 -1.243423 14 1 0 -4.324534 0.911581 -2.186143 15 1 0 -5.833241 0.374165 -1.445633 16 1 0 -5.092400 1.869151 -0.896066 17 6 0 -4.879794 0.086452 1.135619 18 1 0 -4.895010 1.102844 1.536436 19 1 0 -5.920711 -0.206934 0.966261 20 1 0 -4.475839 -0.585495 1.893054 21 6 0 -1.883773 0.122574 2.219978 22 1 0 -0.839837 0.376742 2.456325 23 1 0 -2.509887 0.931884 2.591257 24 1 0 -2.100276 -0.804032 2.758576 25 6 0 -2.483772 2.373657 0.202903 26 1 0 -3.407670 2.820043 -0.172357 27 1 0 -2.489568 2.531087 1.283872 28 6 0 -1.315711 3.172485 -0.440564 29 1 0 -1.361593 3.040263 -1.526684 30 1 0 -1.541700 4.230124 -0.253930 31 6 0 0.992722 2.370683 -0.814140 32 1 0 0.643249 2.152223 -1.824941 33 6 0 0.090791 2.885562 0.040713 34 6 0 0.409310 3.322701 1.444820 35 1 0 -0.318247 2.939567 2.169364 36 1 0 1.399635 3.007813 1.772788 37 1 0 0.368367 4.415603 1.520794 38 6 0 2.438219 2.045154 -0.587583 39 1 0 2.766659 2.314032 0.419335 40 7 0 -6.391641 -3.681984 -0.824490 41 1 0 -6.021843 -4.350759 -1.492134 42 1 0 -6.546680 -4.192567 0.038470 43 1 0 -7.308422 -3.414456 -1.167221 44 1 0 -4.886980 -1.920667 -0.724342 45 1 0 3.042743 2.641037 -1.282235 46 6 0 2.709515 0.547663 -0.831180 47 1 0 2.080856 -0.034931 -0.149019 48 1 0 2.383707 0.298110 -1.850871 49 6 0 4.147663 0.120751 -0.667220 50 6 0 5.114780 0.669823 -1.676794 51 1 0 5.283672 1.741392 -1.524731 52 1 0 6.086984 0.178560 -1.648647 53 1 0 4.714199 0.553064 -2.689204 54 6 0 4.470847 -0.720083 0.328404 55 1 0 3.676420 -1.066884 0.986810 56 6 0 5.812909 -1.276086 0.640103 57 1 0 6.077652 -1.122642 1.687033 58 1 0 6.607347 -0.873624 0.015870 59 17 0 5.831842 -3.074408 0.402659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2978982 0.0941488 0.0782220 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1959.0819461227 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000008 0.000050 -0.000026 Rot= 1.000000 0.000005 -0.000000 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96222567 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12841738D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003874291 0.003340158 -0.000066293 2 6 -0.004269078 -0.002199649 0.000012533 3 6 0.000984614 -0.000802904 0.000456898 4 6 0.001668151 -0.000123337 0.000642126 5 6 0.000445270 0.001013639 -0.000263809 6 6 0.000404963 0.001644154 -0.000224575 7 1 -0.000013668 -0.000110371 -0.000000126 8 1 0.000127641 -0.000013733 0.000052681 9 1 0.000046557 -0.000070809 0.000061063 10 1 0.000047068 0.000072135 -0.000059310 11 1 0.000013367 0.000054748 -0.000011204 12 1 0.000118631 0.000116662 -0.000017255 13 6 0.000739483 0.001085852 -0.000375190 14 1 -0.000027096 0.000153755 0.000007800 15 1 0.000028738 -0.000143329 0.000032513 16 1 -0.000095958 0.000118750 -0.000051311 17 6 0.001903060 0.001808487 -0.000405686 18 1 0.000063320 0.000056000 -0.000009822 19 1 0.000075946 0.000027606 -0.000154253 20 1 0.000128820 0.000143267 -0.000022221 21 6 0.001439488 0.000067184 0.000111347 22 1 -0.000063046 0.000121810 -0.000142763 23 1 0.000174602 -0.000181191 -0.000047858 24 1 0.000341870 0.000213603 -0.000081533 25 6 -0.001779591 -0.001485008 -0.000069198 26 1 -0.000125010 -0.000058526 0.000014013 27 1 -0.000128684 -0.000110844 -0.000006703 28 6 -0.001339403 -0.002073134 -0.000023061 29 1 -0.000090068 -0.000186639 0.000002376 30 1 -0.000109888 -0.000157199 -0.000039271 31 6 -0.000891305 -0.001086096 0.000222412 32 1 -0.000066198 -0.000117152 0.000022495 33 6 -0.001230794 -0.001392267 0.000161584 34 6 -0.001147828 -0.000368408 -0.000053870 35 1 0.000011534 0.000083042 -0.000089315 36 1 -0.000133872 -0.000031300 0.000007000 37 1 -0.000050142 -0.000169685 -0.000071364 38 6 -0.000709472 -0.000328775 0.000162033 39 1 -0.000060043 -0.000018263 0.000014711 40 7 -0.000405143 0.000214300 0.000045159 41 1 -0.000057264 0.000015474 -0.000005965 42 1 -0.000061330 -0.000012531 0.000001149 43 1 -0.000018451 0.000075040 0.000000514 44 1 0.000829600 0.000538861 0.000018698 45 1 -0.000082166 -0.000004550 0.000011181 46 6 -0.000187557 -0.000227121 0.000032450 47 1 -0.000007438 -0.000038692 -0.000003141 48 1 -0.000007208 -0.000017368 -0.000000392 49 6 -0.000111630 0.000038115 0.000065145 50 6 -0.000171842 0.000223294 0.000114810 51 1 -0.000032423 0.000022290 0.000008794 52 1 -0.000006351 0.000033713 0.000015249 53 1 -0.000006750 0.000009425 0.000006852 54 6 -0.000044912 -0.000012026 0.000000100 55 1 -0.000003210 -0.000013022 -0.000003267 56 6 -0.000009773 0.000053543 -0.000012056 57 1 -0.000000661 0.000006839 -0.000001887 58 1 -0.000003969 0.000006484 -0.000002550 59 17 0.000082210 0.000195702 0.000011563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004269078 RMS 0.000716058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15119 NET REACTION COORDINATE UP TO THIS POINT = 13.19521 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.152784 0.023611 -0.199313 2 6 0 -2.471058 0.883291 -0.134502 3 6 0 -1.946491 -0.077560 0.756168 4 6 0 -1.603554 -1.419696 0.242025 5 6 0 -2.945192 -2.201974 0.134026 6 6 0 -3.912065 -1.392245 -0.703442 7 1 0 -2.197037 0.692039 -1.172920 8 1 0 -1.151423 -1.359313 -0.750413 9 1 0 -0.922589 -1.940363 0.919384 10 1 0 -2.740547 -3.173000 -0.322176 11 1 0 -3.345995 -2.401664 1.132202 12 1 0 -3.559322 -1.352456 -1.740561 13 6 0 -4.870743 0.862228 -1.244196 14 1 0 -4.324561 0.916036 -2.187469 15 1 0 -5.829839 0.371526 -1.444251 16 1 0 -5.095072 1.871450 -0.898034 17 6 0 -4.875622 0.090520 1.134534 18 1 0 -4.893626 1.106141 1.537048 19 1 0 -5.915490 -0.205256 0.962519 20 1 0 -4.472061 -0.581399 1.892358 21 6 0 -1.880366 0.122809 2.219828 22 1 0 -0.836811 0.380036 2.453302 23 1 0 -2.507241 0.930866 2.591058 24 1 0 -2.092447 -0.803523 2.759430 25 6 0 -2.487926 2.370228 0.202760 26 1 0 -3.411136 2.818343 -0.171772 27 1 0 -2.493377 2.527868 1.283737 28 6 0 -1.318815 3.167654 -0.440626 29 1 0 -1.364252 3.034711 -1.526680 30 1 0 -1.544959 4.225483 -0.255087 31 6 0 0.990643 2.368153 -0.813618 32 1 0 0.641299 2.148697 -1.824253 33 6 0 0.087963 2.882350 0.041059 34 6 0 0.406793 3.321669 1.444480 35 1 0 -0.320408 2.939916 2.169447 36 1 0 1.396952 3.007083 1.772843 37 1 0 0.366113 4.414260 1.519015 38 6 0 2.436577 2.044389 -0.587201 39 1 0 2.764878 2.313485 0.419707 40 7 0 -6.392383 -3.681698 -0.824362 41 1 0 -6.023784 -4.350612 -1.492515 42 1 0 -6.548661 -4.192897 0.038058 43 1 0 -7.308582 -3.412055 -1.167076 44 1 0 -4.881960 -1.914045 -0.724381 45 1 0 3.040361 2.640929 -1.281927 46 6 0 2.709087 0.547130 -0.831101 47 1 0 2.080692 -0.036034 -0.149142 48 1 0 2.383522 0.297600 -1.850874 49 6 0 4.147414 0.120839 -0.667065 50 6 0 5.114391 0.670340 -1.676525 51 1 0 5.282734 1.742005 -1.524481 52 1 0 6.086824 0.179554 -1.648200 53 1 0 4.714018 0.553335 -2.688990 54 6 0 4.470751 -0.720113 0.328411 55 1 0 3.676361 -1.067255 0.986696 56 6 0 5.812892 -1.275965 0.640081 57 1 0 6.077653 -1.122442 1.686994 58 1 0 6.607254 -0.873434 0.015799 59 17 0 5.831913 -3.074255 0.402677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2982214 0.0941754 0.0782614 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1959.6863875137 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000031 0.000032 -0.000035 Rot= 1.000000 0.000004 0.000001 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96266007 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12962073D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003810069 0.003256996 -0.000137932 2 6 -0.004232556 -0.002345621 0.000090091 3 6 0.000938605 -0.000730541 0.000403057 4 6 0.001731020 -0.000117718 0.000648116 5 6 0.000457386 0.001079945 -0.000301084 6 6 0.002181739 0.002470427 -0.000089875 7 1 0.000041182 -0.000104730 -0.000011710 8 1 0.000137009 -0.000010204 0.000038705 9 1 0.000059810 -0.000087415 0.000078952 10 1 0.000052127 0.000113134 -0.000029921 11 1 0.000030574 0.000076802 -0.000049234 12 1 0.000110618 0.000122678 -0.000020556 13 6 0.000340671 0.001035519 -0.000271735 14 1 0.000065823 0.000156780 -0.000125260 15 1 0.000221484 0.000008988 0.000039413 16 1 -0.000100561 0.000043772 -0.000078532 17 6 0.001739036 0.001770641 -0.000526588 18 1 0.000040752 0.000123813 0.000025119 19 1 0.000224058 0.000088215 -0.000087260 20 1 0.000138594 0.000142742 -0.000015303 21 6 0.001526098 0.000133897 -0.000197701 22 1 0.000228912 0.000177907 -0.000091891 23 1 -0.000024980 0.000048264 0.000023145 24 1 0.000300281 -0.000143637 0.000127214 25 6 -0.001810353 -0.001524485 -0.000057112 26 1 -0.000119207 -0.000057556 0.000024694 27 1 -0.000134337 -0.000112096 -0.000001152 28 6 -0.001388954 -0.002145380 -0.000012885 29 1 -0.000091685 -0.000196986 0.000002403 30 1 -0.000110152 -0.000160427 -0.000043030 31 6 -0.000924760 -0.001128159 0.000228830 32 1 -0.000066511 -0.000124566 0.000026929 33 6 -0.001249673 -0.001418864 0.000155817 34 6 -0.001070912 -0.000560352 -0.000231070 35 1 -0.000198063 -0.000010915 0.000103696 36 1 -0.000043490 -0.000055327 0.000012030 37 1 -0.000064672 0.000091938 -0.000087719 38 6 -0.000736161 -0.000339801 0.000167779 39 1 -0.000061652 -0.000018609 0.000010994 40 7 -0.000409474 0.000170563 0.000078128 41 1 -0.000062049 0.000014240 -0.000016588 42 1 -0.000068514 0.000011760 -0.000031172 43 1 0.000009602 0.000071608 0.000014371 44 1 -0.000820342 -0.000104648 -0.000031220 45 1 -0.000082618 -0.000003074 0.000010016 46 6 -0.000192986 -0.000235842 0.000036097 47 1 -0.000003242 -0.000035638 -0.000005587 48 1 -0.000005514 -0.000017268 0.000000143 49 6 -0.000114045 0.000040449 0.000066877 50 6 -0.000176930 0.000231602 0.000116237 51 1 -0.000032447 0.000019820 0.000008059 52 1 -0.000004790 0.000035261 0.000015156 53 1 -0.000005775 0.000009428 0.000007672 54 6 -0.000045068 -0.000012573 0.000002002 55 1 -0.000000905 -0.000012068 -0.000004601 56 6 -0.000010560 0.000055169 -0.000013159 57 1 0.000000784 0.000007098 -0.000001204 58 1 -0.000002526 0.000006809 -0.000002574 59 17 0.000080230 0.000198233 0.000011911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232556 RMS 0.000744440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15118 NET REACTION COORDINATE UP TO THIS POINT = 13.34640 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.144117 0.030909 -0.199648 2 6 0 -2.480491 0.877982 -0.134447 3 6 0 -1.944266 -0.079291 0.757179 4 6 0 -1.599549 -1.419960 0.243491 5 6 0 -2.944143 -2.199497 0.133394 6 6 0 -3.908721 -1.387258 -0.703723 7 1 0 -2.195701 0.689197 -1.171541 8 1 0 -1.147385 -1.359603 -0.748927 9 1 0 -0.920988 -1.942750 0.921546 10 1 0 -2.739131 -3.170154 -0.323276 11 1 0 -3.345293 -2.399421 1.131273 12 1 0 -3.555940 -1.348823 -1.741011 13 6 0 -4.869806 0.864582 -1.245051 14 1 0 -4.324020 0.920687 -2.189004 15 1 0 -5.826484 0.369830 -1.443931 16 1 0 -5.097969 1.873309 -0.899869 17 6 0 -4.871631 0.094578 1.133373 18 1 0 -4.892132 1.109592 1.537252 19 1 0 -5.910288 -0.203018 0.959589 20 1 0 -4.468161 -0.577022 1.891676 21 6 0 -1.876844 0.123082 2.219663 22 1 0 -0.832995 0.385335 2.449786 23 1 0 -2.506290 0.929529 2.590955 24 1 0 -2.082620 -0.804230 2.761189 25 6 0 -2.492074 2.366724 0.202681 26 1 0 -3.414617 2.816556 -0.171065 27 1 0 -2.497304 2.524552 1.283688 28 6 0 -1.322000 3.162722 -0.440627 29 1 0 -1.366978 3.028892 -1.526604 30 1 0 -1.548234 4.220776 -0.256324 31 6 0 0.988505 2.365553 -0.813078 32 1 0 0.639306 2.145077 -1.823538 33 6 0 0.085073 2.879036 0.041436 34 6 0 0.404223 3.320513 1.444155 35 1 0 -0.324066 2.941456 2.170145 36 1 0 1.394150 3.005332 1.773246 37 1 0 0.364958 4.413737 1.516183 38 6 0 2.434882 2.043608 -0.586821 39 1 0 2.763075 2.312952 0.420052 40 7 0 -6.393210 -3.681229 -0.824240 41 1 0 -6.025262 -4.350031 -1.492856 42 1 0 -6.550427 -4.192741 0.037757 43 1 0 -7.308915 -3.410082 -1.166963 44 1 0 -4.883336 -1.906550 -0.724772 45 1 0 3.037904 2.640832 -1.281630 46 6 0 2.708643 0.546594 -0.831019 47 1 0 2.080537 -0.037129 -0.149258 48 1 0 2.383339 0.297083 -1.850877 49 6 0 4.147147 0.120934 -0.666914 50 6 0 5.113979 0.670870 -1.676263 51 1 0 5.281772 1.742626 -1.524246 52 1 0 6.086661 0.180585 -1.647755 53 1 0 4.713830 0.553608 -2.688784 54 6 0 4.470644 -0.720137 0.328411 55 1 0 3.676306 -1.067615 0.986582 56 6 0 5.812865 -1.275837 0.640044 57 1 0 6.077664 -1.122240 1.686940 58 1 0 6.607160 -0.873241 0.015717 59 17 0 5.831966 -3.074100 0.402676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2985594 0.0942016 0.0783016 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1960.2678963585 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000024 0.000057 -0.000036 Rot= 1.000000 0.000005 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96309607 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13098198D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003677205 0.003412183 -0.000235657 2 6 -0.003899742 -0.002303442 -0.000406373 3 6 0.001059495 -0.000819693 0.000615721 4 6 0.001812582 -0.000084890 0.000661209 5 6 0.000471781 0.001171108 -0.000254131 6 6 0.000134778 0.001627376 -0.000317587 7 1 -0.000259314 -0.000028412 0.000436065 8 1 0.000135770 -0.000018769 0.000053488 9 1 0.000056736 -0.000070261 0.000061476 10 1 0.000045179 0.000083464 -0.000058611 11 1 0.000017255 0.000067704 -0.000013360 12 1 0.000091297 0.000108420 0.000018980 13 6 0.000658533 0.001155445 -0.000504685 14 1 -0.000072809 0.000145714 0.000091944 15 1 0.000066127 -0.000109255 0.000014995 16 1 -0.000092047 0.000050442 -0.000064530 17 6 0.001899339 0.001823918 -0.000563385 18 1 0.000049046 0.000178743 0.000050427 19 1 0.000122934 0.000041479 -0.000118077 20 1 0.000133667 0.000135059 0.000003879 21 6 0.001728370 0.000089243 0.000102530 22 1 -0.000105181 0.000115051 -0.000154837 23 1 0.000131419 -0.000145507 -0.000029231 24 1 0.000376858 0.000179839 -0.000049752 25 6 -0.001805361 -0.001573049 -0.000003763 26 1 -0.000122376 -0.000077010 0.000015645 27 1 -0.000127957 -0.000107220 -0.000001954 28 6 -0.001417439 -0.002195994 -0.000009124 29 1 -0.000095615 -0.000200105 0.000004287 30 1 -0.000110223 -0.000160269 -0.000046880 31 6 -0.000952084 -0.001173293 0.000237820 32 1 -0.000069058 -0.000124491 0.000025518 33 6 -0.001304693 -0.001490735 0.000176427 34 6 -0.001202116 -0.000426326 -0.000051048 35 1 0.000007236 0.000086772 -0.000092883 36 1 -0.000162521 -0.000019670 -0.000001844 37 1 -0.000048855 -0.000173361 -0.000073944 38 6 -0.000756078 -0.000350437 0.000167506 39 1 -0.000063175 -0.000018617 0.000013025 40 7 -0.000384813 0.000195583 0.000051375 41 1 -0.000061468 0.000015896 -0.000002819 42 1 -0.000063651 -0.000016303 -0.000001106 43 1 -0.000017385 0.000084814 -0.000001032 44 1 0.001121141 0.000626575 0.000000493 45 1 -0.000086998 -0.000004457 0.000011378 46 6 -0.000191891 -0.000240478 0.000035871 47 1 -0.000006110 -0.000039022 -0.000003978 48 1 -0.000006936 -0.000018146 -0.000000320 49 6 -0.000110852 0.000042563 0.000069113 50 6 -0.000175734 0.000236948 0.000118906 51 1 -0.000034180 0.000020616 0.000008071 52 1 -0.000007481 0.000036433 0.000015733 53 1 -0.000006453 0.000009146 0.000006788 54 6 -0.000041932 -0.000009516 0.000001646 55 1 -0.000002653 -0.000012855 -0.000003484 56 6 -0.000006044 0.000056068 -0.000013430 57 1 -0.000000253 0.000006927 -0.000002144 58 1 -0.000003944 0.000006311 -0.000002777 59 17 0.000078671 0.000201745 0.000012427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003899742 RMS 0.000724345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15113 NET REACTION COORDINATE UP TO THIS POINT = 13.49753 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.135828 0.038662 -0.200093 2 6 0 -2.489637 0.872753 -0.134423 3 6 0 -1.941747 -0.081022 0.758436 4 6 0 -1.595493 -1.420156 0.244982 5 6 0 -2.943049 -2.196713 0.132758 6 6 0 -3.906672 -1.382688 -0.704335 7 1 0 -2.200836 0.686223 -1.169181 8 1 0 -1.143331 -1.359881 -0.747398 9 1 0 -0.919197 -1.945036 0.923564 10 1 0 -2.737881 -3.167081 -0.324622 11 1 0 -3.344644 -2.397175 1.130364 12 1 0 -3.553107 -1.345527 -1.741381 13 6 0 -4.868628 0.867203 -1.246054 14 1 0 -4.324381 0.924852 -2.190361 15 1 0 -5.823196 0.368043 -1.443066 16 1 0 -5.100414 1.875399 -0.901855 17 6 0 -4.867457 0.098823 1.132118 18 1 0 -4.890996 1.113272 1.538202 19 1 0 -5.904978 -0.201201 0.956386 20 1 0 -4.464238 -0.572756 1.890865 21 6 0 -1.872904 0.123416 2.219590 22 1 0 -0.829739 0.389110 2.446799 23 1 0 -2.503947 0.928267 2.590935 24 1 0 -2.073395 -0.803938 2.762313 25 6 0 -2.496106 2.363142 0.202717 26 1 0 -3.418111 2.814256 -0.170401 27 1 0 -2.501022 2.521323 1.283711 28 6 0 -1.325219 3.157733 -0.440662 29 1 0 -1.369788 3.022914 -1.526539 30 1 0 -1.551524 4.216031 -0.257687 31 6 0 0.986315 2.362862 -0.812517 32 1 0 0.637235 2.141304 -1.822784 33 6 0 0.082118 2.875655 0.041816 34 6 0 0.401582 3.319386 1.443812 35 1 0 -0.326317 2.941792 2.170250 36 1 0 1.391323 3.004669 1.773240 37 1 0 0.362600 4.412293 1.514304 38 6 0 2.433155 2.042802 -0.586427 39 1 0 2.761218 2.312409 0.420415 40 7 0 -6.393864 -3.681021 -0.824119 41 1 0 -6.027346 -4.350059 -1.493257 42 1 0 -6.552490 -4.193137 0.037302 43 1 0 -7.308872 -3.407369 -1.166827 44 1 0 -4.877257 -1.900295 -0.725048 45 1 0 3.035360 2.640727 -1.281342 46 6 0 2.708212 0.546039 -0.830930 47 1 0 2.080388 -0.038268 -0.149374 48 1 0 2.383161 0.296542 -1.850871 49 6 0 4.146903 0.121032 -0.666747 50 6 0 5.113583 0.671409 -1.675985 51 1 0 5.280800 1.743261 -1.524004 52 1 0 6.086506 0.181628 -1.647288 53 1 0 4.713653 0.553871 -2.688563 54 6 0 4.470556 -0.720160 0.328425 55 1 0 3.676258 -1.067980 0.986476 56 6 0 5.812855 -1.275713 0.640024 57 1 0 6.077680 -1.122039 1.686901 58 1 0 6.607073 -0.873054 0.015642 59 17 0 5.832033 -3.073944 0.402695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2988944 0.0942275 0.0783417 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1960.8908244804 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000021 0.000033 -0.000028 Rot= 1.000000 0.000004 -0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96352838 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13070329D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98617690D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003315738 0.003075904 -0.000196121 2 6 -0.004207217 -0.002110839 0.000751532 3 6 0.001039428 -0.000770450 0.000325105 4 6 0.001852679 -0.000090463 0.000678786 5 6 0.000491348 0.001246562 -0.000308141 6 6 0.002502742 0.002647954 -0.000085809 7 1 0.000368561 -0.000203887 -0.000591350 8 1 0.000136302 -0.000002361 0.000044613 9 1 0.000053006 -0.000086179 0.000060443 10 1 0.000048422 0.000111355 -0.000030620 11 1 0.000026229 0.000081556 -0.000039819 12 1 0.000131077 0.000141691 -0.000051763 13 6 0.000410068 0.001143533 -0.000263482 14 1 0.000115530 0.000179050 -0.000175913 15 1 0.000053921 -0.000096587 0.000014360 16 1 -0.000122624 0.000108326 -0.000083510 17 6 0.001746078 0.001959950 -0.000450062 18 1 0.000066257 0.000021109 -0.000059352 19 1 0.000146649 0.000071860 -0.000090699 20 1 0.000150830 0.000167548 -0.000044619 21 6 0.001605301 0.000129241 -0.000049359 22 1 0.000270636 0.000238886 -0.000088585 23 1 0.000057876 -0.000046111 0.000007272 24 1 0.000329781 -0.000040986 0.000068427 25 6 -0.001778844 -0.001622408 0.000006807 26 1 -0.000126070 -0.000054673 0.000023447 27 1 -0.000130687 -0.000118738 -0.000000959 28 6 -0.001439551 -0.002232017 -0.000018184 29 1 -0.000092146 -0.000202863 0.000004173 30 1 -0.000110607 -0.000161694 -0.000049850 31 6 -0.000987477 -0.001211967 0.000247788 32 1 -0.000069707 -0.000130563 0.000028473 33 6 -0.001312118 -0.001505465 0.000165691 34 6 -0.001151257 -0.000590952 -0.000256576 35 1 -0.000209954 -0.000014199 0.000111463 36 1 -0.000026071 -0.000070087 0.000022961 37 1 -0.000071156 0.000096388 -0.000091752 38 6 -0.000784184 -0.000363797 0.000169647 39 1 -0.000064445 -0.000019369 0.000012629 40 7 -0.000386056 0.000161476 0.000080340 41 1 -0.000066515 0.000010322 -0.000020953 42 1 -0.000075157 0.000009343 -0.000028772 43 1 0.000019816 0.000075534 0.000018248 44 1 -0.001120734 -0.000231366 -0.000025594 45 1 -0.000087607 -0.000004117 0.000010670 46 6 -0.000196776 -0.000249417 0.000039819 47 1 -0.000003102 -0.000037864 -0.000005951 48 1 -0.000005493 -0.000018257 0.000000400 49 6 -0.000113846 0.000045525 0.000070670 50 6 -0.000181327 0.000241793 0.000118797 51 1 -0.000034345 0.000021872 0.000007986 52 1 -0.000004756 0.000037318 0.000016089 53 1 -0.000005671 0.000009498 0.000008489 54 6 -0.000041009 -0.000009413 0.000003467 55 1 -0.000000751 -0.000012269 -0.000004676 56 6 -0.000006804 0.000057933 -0.000014582 57 1 0.000001161 0.000007227 -0.000001318 58 1 -0.000002346 0.000006929 -0.000002982 59 17 0.000076974 0.000203674 0.000012763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004207217 RMS 0.000752973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15099 NET REACTION COORDINATE UP TO THIS POINT = 13.64851 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.128160 0.045541 -0.200648 2 6 0 -2.498493 0.867662 -0.134159 3 6 0 -1.939307 -0.082757 0.759417 4 6 0 -1.591180 -1.420324 0.246479 5 6 0 -2.941924 -2.193897 0.132141 6 6 0 -3.903192 -1.377505 -0.704691 7 1 0 -2.195133 0.683651 -1.168493 8 1 0 -1.139091 -1.360058 -0.745915 9 1 0 -0.917403 -1.947631 0.925533 10 1 0 -2.736429 -3.163905 -0.325755 11 1 0 -3.343906 -2.394595 1.129463 12 1 0 -3.549401 -1.341299 -1.741915 13 6 0 -4.867871 0.869759 -1.246950 14 1 0 -4.323573 0.930124 -2.191887 15 1 0 -5.820279 0.365183 -1.443095 16 1 0 -5.104229 1.877560 -0.903854 17 6 0 -4.863611 0.103067 1.130947 18 1 0 -4.889170 1.116899 1.537319 19 1 0 -5.900062 -0.198891 0.953931 20 1 0 -4.459810 -0.567770 1.890006 21 6 0 -1.869013 0.123696 2.219538 22 1 0 -0.825426 0.395192 2.442907 23 1 0 -2.502185 0.926698 2.591111 24 1 0 -2.062871 -0.804191 2.764134 25 6 0 -2.500231 2.359527 0.202773 26 1 0 -3.421703 2.812150 -0.169597 27 1 0 -2.505082 2.517834 1.283803 28 6 0 -1.328527 3.152601 -0.440670 29 1 0 -1.372723 3.016515 -1.526419 30 1 0 -1.554932 4.211144 -0.259214 31 6 0 0.984027 2.360049 -0.811941 32 1 0 0.635044 2.137293 -1.821980 33 6 0 0.079077 2.872139 0.042211 34 6 0 0.398831 3.318139 1.443457 35 1 0 -0.330248 2.943355 2.170924 36 1 0 1.388319 3.002757 1.773768 37 1 0 0.361199 4.411671 1.511293 38 6 0 2.431335 2.041951 -0.586034 39 1 0 2.759241 2.311832 0.420785 40 7 0 -6.394654 -3.680564 -0.823982 41 1 0 -6.029114 -4.349583 -1.493697 42 1 0 -6.554530 -4.193103 0.036922 43 1 0 -7.309019 -3.404925 -1.166699 44 1 0 -4.879099 -1.893125 -0.725544 45 1 0 3.032670 2.640630 -1.281050 46 6 0 2.707755 0.545459 -0.830842 47 1 0 2.080246 -0.039469 -0.149506 48 1 0 2.382985 0.295964 -1.850870 49 6 0 4.146636 0.121134 -0.666587 50 6 0 5.113159 0.671969 -1.675711 51 1 0 5.279735 1.743936 -1.523771 52 1 0 6.086365 0.182764 -1.646796 53 1 0 4.713466 0.554137 -2.688345 54 6 0 4.470458 -0.720182 0.328428 55 1 0 3.676212 -1.068362 0.986355 56 6 0 5.812836 -1.275581 0.639984 57 1 0 6.077708 -1.121831 1.686841 58 1 0 6.606984 -0.872861 0.015548 59 17 0 5.832081 -3.073790 0.402698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2992487 0.0942530 0.0783827 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1961.4689255017 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000044 0.000062 -0.000048 Rot= 1.000000 0.000007 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96395114 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12832967D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97208347D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003235666 0.003338670 -0.000413737 2 6 -0.003083524 -0.002296433 -0.000941263 3 6 0.001100418 -0.000771460 0.000782222 4 6 0.001896043 -0.000042840 0.000636682 5 6 0.000518902 0.001315429 -0.000245827 6 6 -0.000048443 0.001539860 -0.000416753 7 1 -0.000581912 0.000081339 0.000998858 8 1 0.000133778 -0.000024308 0.000043732 9 1 0.000067300 -0.000061273 0.000066147 10 1 0.000036796 0.000088479 -0.000050026 11 1 0.000022453 0.000076458 -0.000021227 12 1 0.000068035 0.000098887 0.000045207 13 6 0.000257127 0.000993025 -0.000677059 14 1 -0.000113092 0.000123798 0.000161801 15 1 0.000380927 0.000152425 0.000024154 16 1 -0.000090642 -0.000072156 -0.000062539 17 6 0.001869317 0.001804142 -0.000672945 18 1 0.000038107 0.000293694 0.000100948 19 1 0.000095488 0.000040191 -0.000085127 20 1 0.000133354 0.000115626 0.000049032 21 6 0.002141030 0.000173526 0.000041166 22 1 -0.000204893 0.000078669 -0.000170706 23 1 0.000031394 -0.000061685 0.000012657 24 1 0.000393618 0.000073920 0.000023054 25 6 -0.001755879 -0.001601813 0.000089960 26 1 -0.000109160 -0.000086200 0.000012154 27 1 -0.000113442 -0.000089336 0.000005616 28 6 -0.001468856 -0.002251395 -0.000005212 29 1 -0.000092546 -0.000196692 0.000005465 30 1 -0.000098535 -0.000142763 -0.000055354 31 6 -0.001016558 -0.001264147 0.000253315 32 1 -0.000067095 -0.000123267 0.000026643 33 6 -0.001364670 -0.001564137 0.000185199 34 6 -0.001280222 -0.000475872 -0.000048600 35 1 0.000009845 0.000088205 -0.000103076 36 1 -0.000171896 -0.000014978 -0.000004609 37 1 -0.000042816 -0.000166832 -0.000071416 38 6 -0.000812055 -0.000382843 0.000175325 39 1 -0.000062657 -0.000018586 0.000010839 40 7 -0.000363174 0.000166855 0.000058120 41 1 -0.000065812 0.000025088 0.000003198 42 1 -0.000065248 -0.000005366 -0.000014570 43 1 -0.000008911 0.000088783 0.000004280 44 1 0.001255973 0.000649768 -0.000020538 45 1 -0.000084910 -0.000003900 0.000011243 46 6 -0.000198234 -0.000260076 0.000039581 47 1 -0.000004020 -0.000036847 -0.000005484 48 1 -0.000006023 -0.000017871 -0.000000481 49 6 -0.000110704 0.000046380 0.000073502 50 6 -0.000182186 0.000256105 0.000125532 51 1 -0.000035274 0.000017852 0.000006560 52 1 -0.000007227 0.000038039 0.000015749 53 1 -0.000005326 0.000007848 0.000006230 54 6 -0.000038521 -0.000007759 0.000003266 55 1 -0.000001870 -0.000012004 -0.000003853 56 6 -0.000001786 0.000059340 -0.000015198 57 1 0.000000277 0.000006795 -0.000002196 58 1 -0.000003661 0.000005843 -0.000002908 59 17 0.000075931 0.000207803 0.000013265 ------------------------------------------------------------------- Cartesian Forces: Max 0.003338670 RMS 0.000709903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15080 NET REACTION COORDINATE UP TO THIS POINT = 13.79932 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.120836 0.053070 -0.201411 2 6 0 -2.506361 0.862543 -0.134041 3 6 0 -1.936539 -0.084416 0.760879 4 6 0 -1.586852 -1.420413 0.247987 5 6 0 -2.940734 -2.190725 0.131483 6 6 0 -3.901240 -1.372836 -0.705437 7 1 0 -2.202432 0.680823 -1.165175 8 1 0 -1.134704 -1.360313 -0.744368 9 1 0 -0.915421 -1.949965 0.927581 10 1 0 -2.735188 -3.160503 -0.326956 11 1 0 -3.343157 -2.391755 1.128525 12 1 0 -3.546589 -1.337721 -1.742358 13 6 0 -4.866993 0.872205 -1.248276 14 1 0 -4.324029 0.934128 -2.193403 15 1 0 -5.816746 0.365807 -1.443305 16 1 0 -5.106245 1.879175 -0.905598 17 6 0 -4.859476 0.107550 1.129594 18 1 0 -4.887885 1.121083 1.537997 19 1 0 -5.895000 -0.196618 0.951092 20 1 0 -4.455736 -0.563063 1.889305 21 6 0 -1.864354 0.124208 2.219546 22 1 0 -0.821836 0.399958 2.439747 23 1 0 -2.500448 0.925013 2.591477 24 1 0 -2.051464 -0.804343 2.765699 25 6 0 -2.504139 2.355777 0.203044 26 1 0 -3.425249 2.809175 -0.168883 27 1 0 -2.508768 2.514583 1.284038 28 6 0 -1.331937 3.147412 -0.440684 29 1 0 -1.375766 3.009941 -1.526285 30 1 0 -1.558264 4.206293 -0.260929 31 6 0 0.981611 2.357069 -0.811308 32 1 0 0.632745 2.133116 -1.821123 33 6 0 0.075889 2.868493 0.042639 34 6 0 0.395914 3.316883 1.443112 35 1 0 -0.333090 2.943988 2.171023 36 1 0 1.385098 3.001655 1.773932 37 1 0 0.358974 4.410226 1.509085 38 6 0 2.429416 2.041043 -0.585598 39 1 0 2.757178 2.311230 0.421180 40 7 0 -6.395313 -3.680342 -0.823859 41 1 0 -6.031220 -4.349523 -1.494124 42 1 0 -6.556716 -4.193376 0.036450 43 1 0 -7.308894 -3.402005 -1.166542 44 1 0 -4.873377 -1.886806 -0.726178 45 1 0 3.029836 2.640518 -1.280727 46 6 0 2.707290 0.544845 -0.830737 47 1 0 2.080097 -0.040726 -0.149636 48 1 0 2.382806 0.295361 -1.850860 49 6 0 4.146376 0.121249 -0.666400 50 6 0 5.112724 0.672574 -1.675406 51 1 0 5.278618 1.744654 -1.523537 52 1 0 6.086220 0.183969 -1.646263 53 1 0 4.713288 0.554396 -2.688105 54 6 0 4.470371 -0.720199 0.328446 55 1 0 3.676170 -1.068749 0.986241 56 6 0 5.812832 -1.275442 0.639955 57 1 0 6.077745 -1.121615 1.686791 58 1 0 6.606895 -0.872662 0.015454 59 17 0 5.832146 -3.073622 0.402707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2996039 0.0942786 0.0784244 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1962.1114107278 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000014 0.000049 -0.000026 Rot= 1.000000 0.000005 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96436282 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11755461D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95801348D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002612300 0.002676025 -0.000301027 2 6 -0.003776757 -0.001725685 0.001203396 3 6 0.001138110 -0.000772035 0.000289777 4 6 0.001901046 -0.000047601 0.000665384 5 6 0.000507019 0.001364985 -0.000300564 6 6 0.002241985 0.002524255 -0.000161435 7 1 0.000569648 -0.000256096 -0.000992669 8 1 0.000124963 0.000002510 0.000046852 9 1 0.000039169 -0.000070398 0.000033372 10 1 0.000040837 0.000089102 -0.000032288 11 1 0.000019317 0.000076762 -0.000021410 12 1 0.000104275 0.000124193 -0.000041040 13 6 0.000853041 0.001468793 -0.000285605 14 1 0.000114286 0.000183304 -0.000113974 15 1 -0.000420187 -0.000421372 -0.000062359 16 1 -0.000117309 0.000181602 -0.000082620 17 6 0.001615293 0.002000424 -0.000465378 18 1 0.000064855 0.000025141 -0.000070808 19 1 0.000143631 0.000072241 -0.000032036 20 1 0.000133156 0.000171581 -0.000064683 21 6 0.001706896 0.000090894 0.000180884 22 1 0.000242784 0.000286232 -0.000089102 23 1 0.000164795 -0.000174641 -0.000019755 24 1 0.000352070 0.000142940 -0.000034796 25 6 -0.001657392 -0.001631006 0.000088652 26 1 -0.000113584 -0.000059257 0.000020032 27 1 -0.000109706 -0.000110139 0.000000599 28 6 -0.001448245 -0.002226072 -0.000035318 29 1 -0.000085418 -0.000190077 0.000006817 30 1 -0.000098787 -0.000144082 -0.000055485 31 6 -0.001049749 -0.001296615 0.000265329 32 1 -0.000068460 -0.000127005 0.000028273 33 6 -0.001359515 -0.001559407 0.000169004 34 6 -0.001232458 -0.000599172 -0.000229766 35 1 -0.000172243 0.000006917 0.000072855 36 1 -0.000058437 -0.000056617 0.000020548 37 1 -0.000062206 0.000038310 -0.000082905 38 6 -0.000839473 -0.000400364 0.000175377 39 1 -0.000063157 -0.000019493 0.000013923 40 7 -0.000361548 0.000188260 0.000077437 41 1 -0.000065032 -0.000002666 -0.000023831 42 1 -0.000071492 -0.000007032 -0.000013507 43 1 0.000017662 0.000081544 0.000011969 44 1 -0.000868923 -0.000209570 -0.000030699 45 1 -0.000086852 -0.000005442 0.000011752 46 6 -0.000202285 -0.000270376 0.000041683 47 1 -0.000002584 -0.000038034 -0.000006276 48 1 -0.000004950 -0.000017991 0.000000688 49 6 -0.000113590 0.000049175 0.000074996 50 6 -0.000187070 0.000259196 0.000124346 51 1 -0.000035456 0.000021385 0.000006807 52 1 -0.000005309 0.000038804 0.000016687 53 1 -0.000004500 0.000008265 0.000008932 54 6 -0.000036376 -0.000007078 0.000004660 55 1 -0.000000541 -0.000011894 -0.000004513 56 6 -0.000001722 0.000061644 -0.000016196 57 1 0.000001407 0.000006658 -0.000001566 58 1 -0.000002223 0.000006373 -0.000003202 59 17 0.000074990 0.000209703 0.000013781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003776757 RMS 0.000719033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15059 NET REACTION COORDINATE UP TO THIS POINT = 13.94991 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.114355 0.059587 -0.202303 2 6 0 -2.514353 0.857809 -0.133573 3 6 0 -1.933737 -0.086111 0.761922 4 6 0 -1.582236 -1.420467 0.249464 5 6 0 -2.939472 -2.187484 0.130863 6 6 0 -3.897986 -1.367615 -0.706003 7 1 0 -2.196223 0.678571 -1.164759 8 1 0 -1.130366 -1.360392 -0.742967 9 1 0 -0.913328 -1.952584 0.929284 10 1 0 -2.733857 -3.157045 -0.328035 11 1 0 -3.342383 -2.388779 1.127637 12 1 0 -3.543241 -1.333550 -1.743020 13 6 0 -4.866181 0.875263 -1.249275 14 1 0 -4.323059 0.939750 -2.194603 15 1 0 -5.814453 0.361076 -1.443765 16 1 0 -5.110721 1.881761 -0.907755 17 6 0 -4.855712 0.112097 1.128311 18 1 0 -4.886196 1.125197 1.537057 19 1 0 -5.890084 -0.194263 0.949938 20 1 0 -4.450977 -0.557702 1.888164 21 6 0 -1.859777 0.124541 2.219679 22 1 0 -0.817159 0.406501 2.435930 23 1 0 -2.497732 0.923183 2.591924 24 1 0 -2.040285 -0.803893 2.767428 25 6 0 -2.508182 2.352063 0.203302 26 1 0 -3.428875 2.806644 -0.167958 27 1 0 -2.512541 2.511190 1.284293 28 6 0 -1.335423 3.142079 -0.440749 29 1 0 -1.378865 3.003249 -1.526195 30 1 0 -1.561574 4.201312 -0.262712 31 6 0 0.979051 2.353883 -0.810669 32 1 0 0.630363 2.128805 -1.820285 33 6 0 0.072565 2.864649 0.043043 34 6 0 0.392858 3.315475 1.442708 35 1 0 -0.336849 2.945151 2.171590 36 1 0 1.381811 3.000061 1.774299 37 1 0 0.357013 4.409179 1.506237 38 6 0 2.427372 2.040042 -0.585167 39 1 0 2.755001 2.310563 0.421568 40 7 0 -6.395992 -3.679947 -0.823718 41 1 0 -6.033475 -4.349427 -1.494609 42 1 0 -6.558953 -4.193522 0.035999 43 1 0 -7.308738 -3.398890 -1.166391 44 1 0 -4.873069 -1.880937 -0.726921 45 1 0 3.026841 2.640353 -1.280406 46 6 0 2.706797 0.544167 -0.830638 47 1 0 2.079954 -0.042081 -0.149778 48 1 0 2.382631 0.294694 -1.850862 49 6 0 4.146099 0.121361 -0.666218 50 6 0 5.112270 0.673192 -1.675101 51 1 0 5.277468 1.745394 -1.523308 52 1 0 6.086071 0.185214 -1.645710 53 1 0 4.713109 0.554653 -2.687863 54 6 0 4.470283 -0.720219 0.328458 55 1 0 3.676137 -1.069150 0.986120 56 6 0 5.812828 -1.275298 0.639920 57 1 0 6.077792 -1.121401 1.686734 58 1 0 6.606817 -0.872470 0.015354 59 17 0 5.832199 -3.073455 0.402726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2999750 0.0943041 0.0784669 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1962.6968817278 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000054 0.000056 -0.000049 Rot= 1.000000 0.000008 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96475857 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11103968D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94524707D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002490083 0.002957801 -0.000475679 2 6 -0.002269877 -0.002034034 -0.000760738 3 6 0.001099824 -0.000630466 0.000722392 4 6 0.001867530 0.000002627 0.000570992 5 6 0.000562317 0.001405692 -0.000240874 6 6 0.000502658 0.001608681 -0.000395163 7 1 -0.000516997 0.000077202 0.000924832 8 1 0.000134604 -0.000020002 0.000027037 9 1 0.000077260 -0.000061342 0.000064706 10 1 0.000034405 0.000095975 -0.000039993 11 1 0.000028036 0.000090089 -0.000032366 12 1 0.000104662 0.000126622 -0.000004765 13 6 -0.000376317 0.000605195 -0.000711441 14 1 -0.000035792 0.000141821 0.000041238 15 1 0.000817999 0.000525871 0.000073641 16 1 -0.000110784 -0.000122555 -0.000061112 17 6 0.001777302 0.001892061 -0.000497196 18 1 0.000076645 0.000176326 0.000005871 19 1 -0.000073156 0.000012204 -0.000117961 20 1 0.000149223 0.000136563 0.000045066 21 6 0.002337102 0.000301045 -0.000024317 22 1 -0.000142326 0.000103337 -0.000157579 23 1 -0.000026196 -0.000010799 0.000041571 24 1 0.000379631 -0.000079099 0.000111904 25 6 -0.001579357 -0.001519913 0.000176463 26 1 -0.000108483 -0.000081046 0.000016617 27 1 -0.000105717 -0.000084595 0.000013274 28 6 -0.001440566 -0.002154414 -0.000016743 29 1 -0.000094027 -0.000197671 0.000000463 30 1 -0.000094355 -0.000135659 -0.000058016 31 6 -0.001057841 -0.001325068 0.000269281 32 1 -0.000072119 -0.000129677 0.000023333 33 6 -0.001376001 -0.001582407 0.000182791 34 6 -0.001315731 -0.000548158 -0.000125619 35 1 -0.000070758 0.000050674 -0.000033712 36 1 -0.000107381 -0.000048754 0.000012766 37 1 -0.000057089 -0.000076143 -0.000081863 38 6 -0.000857446 -0.000421399 0.000182375 39 1 -0.000067619 -0.000022099 0.000012306 40 7 -0.000334415 0.000143588 0.000059462 41 1 -0.000071085 0.000034435 0.000001777 42 1 -0.000071905 0.000014280 -0.000026394 43 1 0.000011555 0.000082699 0.000018322 44 1 0.000595426 0.000392342 -0.000015957 45 1 -0.000091565 -0.000006377 0.000012051 46 6 -0.000204943 -0.000282136 0.000043733 47 1 -0.000003007 -0.000040418 -0.000007153 48 1 -0.000005746 -0.000020070 -0.000000364 49 6 -0.000112055 0.000050216 0.000077455 50 6 -0.000187848 0.000266469 0.000129095 51 1 -0.000037505 0.000020956 0.000006732 52 1 -0.000005747 0.000039950 0.000017076 53 1 -0.000005210 0.000008072 0.000007227 54 6 -0.000033201 -0.000004850 0.000005259 55 1 -0.000001202 -0.000012400 -0.000004317 56 6 0.000002868 0.000062817 -0.000016290 57 1 0.000001036 0.000007481 -0.000001931 58 1 -0.000003105 0.000006340 -0.000003198 59 17 0.000074307 0.000212118 0.000013632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957801 RMS 0.000653249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15061 NET REACTION COORDINATE UP TO THIS POINT = 14.10052 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.108271 0.066496 -0.203326 2 6 0 -2.520741 0.852995 -0.133222 3 6 0 -1.930626 -0.087644 0.763419 4 6 0 -1.577526 -1.420397 0.250930 5 6 0 -2.938091 -2.183875 0.130183 6 6 0 -3.895671 -1.362774 -0.706848 7 1 0 -2.200769 0.676108 -1.161541 8 1 0 -1.125713 -1.360491 -0.741538 9 1 0 -0.911036 -1.955002 0.931120 10 1 0 -2.732516 -3.153294 -0.329060 11 1 0 -3.341483 -2.385304 1.126668 12 1 0 -3.539900 -1.329221 -1.743663 13 6 0 -4.865658 0.877520 -1.250897 14 1 0 -4.323091 0.944208 -2.196523 15 1 0 -5.810688 0.364359 -1.445171 16 1 0 -5.112583 1.883068 -0.909286 17 6 0 -4.851811 0.116893 1.127035 18 1 0 -4.883998 1.129700 1.536037 19 1 0 -5.885949 -0.191341 0.947033 20 1 0 -4.446707 -0.552193 1.887636 21 6 0 -1.854357 0.125219 2.219792 22 1 0 -0.812876 0.412667 2.432465 23 1 0 -2.496053 0.921066 2.592737 24 1 0 -2.026976 -0.804297 2.769378 25 6 0 -2.511992 2.348203 0.203825 26 1 0 -3.432514 2.803198 -0.167040 27 1 0 -2.516163 2.507888 1.284772 28 6 0 -1.339083 3.136684 -0.440770 29 1 0 -1.382225 2.996151 -1.526034 30 1 0 -1.564934 4.196340 -0.264704 31 6 0 0.976274 2.350443 -0.809939 32 1 0 0.627738 2.124125 -1.819341 33 6 0 0.069020 2.860584 0.043520 34 6 0 0.389523 3.313979 1.442337 35 1 0 -0.340756 2.946251 2.171876 36 1 0 1.378115 2.998145 1.774797 37 1 0 0.354900 4.407842 1.503395 38 6 0 2.425130 2.038931 -0.584658 39 1 0 2.752590 2.309801 0.422033 40 7 0 -6.396728 -3.679592 -0.823563 41 1 0 -6.035537 -4.349075 -1.495065 42 1 0 -6.561275 -4.193567 0.035554 43 1 0 -7.308616 -3.395822 -1.166189 44 1 0 -4.869765 -1.874637 -0.727727 45 1 0 3.023548 2.640169 -1.280017 46 6 0 2.706259 0.543426 -0.830516 47 1 0 2.079794 -0.043589 -0.149946 48 1 0 2.382444 0.293964 -1.850855 49 6 0 4.145803 0.121501 -0.666006 50 6 0 5.111772 0.673900 -1.674755 51 1 0 5.276168 1.746241 -1.523059 52 1 0 6.085918 0.186627 -1.645090 53 1 0 4.712912 0.554942 -2.687589 54 6 0 4.470198 -0.720227 0.328476 55 1 0 3.676106 -1.069585 0.985986 56 6 0 5.812834 -1.275131 0.639877 57 1 0 6.077855 -1.121157 1.686666 58 1 0 6.606733 -0.872243 0.015235 59 17 0 5.832265 -3.073263 0.402720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3003615 0.0943299 0.0785113 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1963.3454108336 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000024 0.000079 -0.000039 Rot= 1.000000 0.000005 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96513397 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11350863D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93324002D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001869948 0.002178987 -0.000450096 2 6 -0.002742253 -0.001382525 0.000883818 3 6 0.001183270 -0.000651929 0.000363796 4 6 0.001816979 0.000024468 0.000545844 5 6 0.000527518 0.001371886 -0.000257826 6 6 0.001334205 0.001980367 -0.000305399 7 1 0.000372593 -0.000187147 -0.000658349 8 1 0.000125004 -0.000000558 0.000042572 9 1 0.000051108 -0.000061858 0.000031490 10 1 0.000037217 0.000080576 -0.000030567 11 1 0.000020824 0.000082881 -0.000012121 12 1 0.000051693 0.000094341 0.000018210 13 6 0.001322277 0.001760318 -0.000410067 14 1 0.000031063 0.000158671 0.000077005 15 1 -0.000846335 -0.000719291 -0.000151125 16 1 -0.000086724 0.000207716 -0.000072340 17 6 0.001245631 0.001666909 -0.000696724 18 1 0.000020657 0.000276579 0.000067714 19 1 0.000321303 0.000140996 0.000092193 20 1 0.000102863 0.000156940 -0.000045880 21 6 0.001910006 0.000087349 0.000306203 22 1 0.000146934 0.000273096 -0.000103862 23 1 0.000181520 -0.000207040 -0.000019965 24 1 0.000373267 0.000228039 -0.000074105 25 6 -0.001428574 -0.001482120 0.000193069 26 1 -0.000106176 -0.000075383 0.000019297 27 1 -0.000092087 -0.000098435 0.000007409 28 6 -0.001376655 -0.002049722 -0.000048523 29 1 -0.000088785 -0.000186096 0.000008620 30 1 -0.000090788 -0.000132035 -0.000060275 31 6 -0.001081197 -0.001348495 0.000269832 32 1 -0.000072324 -0.000130159 0.000030355 33 6 -0.001362607 -0.001557421 0.000166212 34 6 -0.001284482 -0.000592250 -0.000138557 35 1 -0.000098437 0.000043609 -0.000008857 36 1 -0.000134467 -0.000031693 0.000005024 37 1 -0.000053158 -0.000065641 -0.000076387 38 6 -0.000878528 -0.000447586 0.000183141 39 1 -0.000068752 -0.000023068 0.000014833 40 7 -0.000313478 0.000207012 0.000075661 41 1 -0.000064188 -0.000004403 -0.000019143 42 1 -0.000066261 -0.000013290 -0.000005123 43 1 -0.000001263 0.000087613 0.000003204 44 1 -0.000093091 0.000037786 -0.000049433 45 1 -0.000094071 -0.000007653 0.000014807 46 6 -0.000209472 -0.000299744 0.000044184 47 1 -0.000001548 -0.000041611 -0.000008040 48 1 -0.000005124 -0.000020032 0.000000776 49 6 -0.000113354 0.000050061 0.000079100 50 6 -0.000189872 0.000271769 0.000130330 51 1 -0.000038504 0.000021329 0.000006714 52 1 -0.000006731 0.000042583 0.000018042 53 1 -0.000004791 0.000008454 0.000008856 54 6 -0.000030583 -0.000004354 0.000006892 55 1 -0.000000001 -0.000012526 -0.000004930 56 6 0.000004904 0.000065798 -0.000015933 57 1 0.000001736 0.000006660 -0.000002241 58 1 -0.000002378 0.000006417 -0.000003595 59 17 0.000074518 0.000214856 0.000014257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742253 RMS 0.000628593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15072 NET REACTION COORDINATE UP TO THIS POINT = 14.25124 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.103112 0.072638 -0.204655 2 6 0 -2.527129 0.848713 -0.132611 3 6 0 -1.927375 -0.089142 0.764618 4 6 0 -1.572646 -1.420263 0.252279 5 6 0 -2.936630 -2.180189 0.129559 6 6 0 -3.892977 -1.357784 -0.707680 7 1 0 -2.196910 0.674169 -1.160428 8 1 0 -1.121099 -1.360505 -0.740283 9 1 0 -0.908634 -1.957497 0.932652 10 1 0 -2.731203 -3.149560 -0.329927 11 1 0 -3.340520 -2.381675 1.125815 12 1 0 -3.537071 -1.325247 -1.744385 13 6 0 -4.864744 0.881076 -1.252131 14 1 0 -4.322111 0.949928 -2.197316 15 1 0 -5.808894 0.358351 -1.446318 16 1 0 -5.117366 1.885941 -0.911463 17 6 0 -4.848192 0.121696 1.125476 18 1 0 -4.882748 1.134619 1.535931 19 1 0 -5.880841 -0.188419 0.947986 20 1 0 -4.441788 -0.546555 1.886185 21 6 0 -1.848758 0.125723 2.220103 22 1 0 -0.807707 0.419845 2.428680 23 1 0 -2.492888 0.918898 2.593532 24 1 0 -2.014304 -0.803508 2.771245 25 6 0 -2.515786 2.344480 0.204400 26 1 0 -3.436163 2.799973 -0.165895 27 1 0 -2.519551 2.504619 1.285317 28 6 0 -1.342772 3.131277 -0.440894 29 1 0 -1.385651 2.989059 -1.525944 30 1 0 -1.568159 4.191398 -0.266826 31 6 0 0.973317 2.346735 -0.809210 32 1 0 0.624984 2.119253 -1.818407 33 6 0 0.065325 2.856348 0.043940 34 6 0 0.386015 3.312323 1.441901 35 1 0 -0.344542 2.946964 2.172202 36 1 0 1.374326 2.996701 1.775047 37 1 0 0.352294 4.406242 1.500659 38 6 0 2.422726 2.037667 -0.584151 39 1 0 2.750023 2.308932 0.422493 40 7 0 -6.397331 -3.679239 -0.823426 41 1 0 -6.038105 -4.349235 -1.495529 42 1 0 -6.563588 -4.193694 0.035105 43 1 0 -7.308303 -3.392338 -1.165980 44 1 0 -4.866786 -1.869894 -0.728877 45 1 0 3.020053 2.639898 -1.279616 46 6 0 2.705687 0.542573 -0.830400 47 1 0 2.079642 -0.045243 -0.150122 48 1 0 2.382256 0.293125 -1.850860 49 6 0 4.145494 0.121622 -0.665787 50 6 0 5.111251 0.674620 -1.674395 51 1 0 5.274829 1.747102 -1.522805 52 1 0 6.085756 0.188078 -1.644442 53 1 0 4.712712 0.555222 -2.687304 54 6 0 4.470119 -0.720244 0.328504 55 1 0 3.676089 -1.070043 0.985857 56 6 0 5.812848 -1.274956 0.639847 57 1 0 6.077937 -1.120912 1.686609 58 1 0 6.606661 -0.872028 0.015119 59 17 0 5.832330 -3.073068 0.402758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3007526 0.0943561 0.0785561 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1963.9456780139 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000051 0.000051 -0.000032 Rot= 1.000000 0.000010 -0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96548570 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12032451D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92262577D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001637645 0.002335262 -0.000449859 2 6 -0.001576547 -0.001507926 -0.000161707 3 6 0.001103011 -0.000478151 0.000556178 4 6 0.001724274 0.000038143 0.000457468 5 6 0.000587604 0.001402664 -0.000231005 6 6 0.001085004 0.001626724 -0.000356765 7 1 -0.000250971 -0.000003824 0.000426524 8 1 0.000128140 -0.000007468 0.000032184 9 1 0.000067389 -0.000047728 0.000031119 10 1 0.000028914 0.000090158 -0.000033058 11 1 0.000026426 0.000091447 -0.000022638 12 1 0.000123759 0.000134136 -0.000052626 13 6 -0.000869864 0.000246293 -0.000667617 14 1 0.000064831 0.000173642 -0.000117592 15 1 0.001136179 0.000816143 0.000114555 16 1 -0.000116250 -0.000142690 -0.000069584 17 6 0.001713350 0.002106686 -0.000099485 18 1 0.000153465 -0.000096153 -0.000178414 19 1 -0.000395845 -0.000080637 -0.000236374 20 1 0.000168534 0.000159146 0.000021348 21 6 0.002327695 0.000358240 0.000047001 22 1 -0.000075757 0.000145627 -0.000140618 23 1 0.000017645 -0.000046592 0.000042545 24 1 0.000382059 -0.000078575 0.000103508 25 6 -0.001307744 -0.001344769 0.000263498 26 1 -0.000115485 -0.000066927 0.000021663 27 1 -0.000091823 -0.000083784 0.000013092 28 6 -0.001331367 -0.001901159 -0.000038730 29 1 -0.000093151 -0.000189768 -0.000002048 30 1 -0.000086975 -0.000131425 -0.000062329 31 6 -0.001080077 -0.001354601 0.000273315 32 1 -0.000076813 -0.000136199 0.000024132 33 6 -0.001328513 -0.001523645 0.000162239 34 6 -0.001304159 -0.000613633 -0.000185387 35 1 -0.000145215 0.000017931 0.000030160 36 1 -0.000066777 -0.000074767 0.000027607 37 1 -0.000069565 -0.000000667 -0.000086621 38 6 -0.000888843 -0.000472112 0.000188761 39 1 -0.000075631 -0.000028479 0.000013539 40 7 -0.000300786 0.000166246 0.000054373 41 1 -0.000071530 0.000027178 -0.000005162 42 1 -0.000071361 0.000014595 -0.000017737 43 1 0.000022605 0.000077727 0.000022151 44 1 -0.000085663 0.000097476 -0.000010144 45 1 -0.000101203 -0.000011472 0.000016832 46 6 -0.000211980 -0.000314494 0.000046646 47 1 -0.000002160 -0.000046401 -0.000009392 48 1 -0.000005862 -0.000023526 -0.000000485 49 6 -0.000113052 0.000048616 0.000080190 50 6 -0.000190781 0.000275205 0.000133013 51 1 -0.000041228 0.000022670 0.000007428 52 1 -0.000007550 0.000044781 0.000019024 53 1 -0.000005261 0.000009121 0.000008973 54 6 -0.000026253 -0.000003473 0.000008894 55 1 -0.000000215 -0.000013538 -0.000005058 56 6 0.000009455 0.000067486 -0.000016278 57 1 0.000002051 0.000008260 -0.000001545 58 1 -0.000002644 0.000007042 -0.000003474 59 17 0.000074867 0.000215939 0.000013769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335262 RMS 0.000589693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15071 NET REACTION COORDINATE UP TO THIS POINT = 14.40195 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.098554 0.078448 -0.205848 2 6 0 -2.531912 0.844581 -0.131954 3 6 0 -1.923877 -0.090407 0.766035 4 6 0 -1.567717 -1.419986 0.253561 5 6 0 -2.935020 -2.176251 0.128872 6 6 0 -3.890299 -1.352980 -0.708653 7 1 0 -2.197788 0.672162 -1.157834 8 1 0 -1.116257 -1.360296 -0.739029 9 1 0 -0.906018 -1.959860 0.933915 10 1 0 -2.729734 -3.145583 -0.330774 11 1 0 -3.339441 -2.377632 1.124884 12 1 0 -3.533484 -1.320508 -1.745272 13 6 0 -4.864422 0.883167 -1.253987 14 1 0 -4.321562 0.955058 -2.199590 15 1 0 -5.804995 0.363589 -1.448908 16 1 0 -5.119053 1.886993 -0.912814 17 6 0 -4.844693 0.126829 1.124438 18 1 0 -4.879397 1.139351 1.532609 19 1 0 -5.878129 -0.185138 0.944319 20 1 0 -4.437439 -0.540093 1.885969 21 6 0 -1.842482 0.126566 2.220359 22 1 0 -0.802592 0.427351 2.424767 23 1 0 -2.490447 0.916378 2.594938 24 1 0 -1.999292 -0.803723 2.773335 25 6 0 -2.519365 2.340762 0.205232 26 1 0 -3.439895 2.796218 -0.164573 27 1 0 -2.522931 2.501301 1.286110 28 6 0 -1.346583 3.125915 -0.440974 29 1 0 -1.389378 2.981402 -1.525764 30 1 0 -1.571523 4.186508 -0.269275 31 6 0 0.970125 2.342752 -0.808386 32 1 0 0.621873 2.113784 -1.817297 33 6 0 0.061463 2.851952 0.044427 34 6 0 0.382197 3.310546 1.441510 35 1 0 -0.349616 2.948426 2.172536 36 1 0 1.369992 2.994013 1.775951 37 1 0 0.350100 4.404863 1.497296 38 6 0 2.420080 2.036238 -0.583542 39 1 0 2.747070 2.307865 0.423098 40 7 0 -6.398107 -3.678708 -0.823259 41 1 0 -6.040471 -4.348787 -1.496081 42 1 0 -6.566103 -4.193608 0.034645 43 1 0 -7.308097 -3.388736 -1.165737 44 1 0 -4.865145 -1.864319 -0.729906 45 1 0 3.016169 2.639596 -1.279088 46 6 0 2.705057 0.541623 -0.830264 47 1 0 2.079478 -0.047164 -0.150368 48 1 0 2.382064 0.292174 -1.850868 49 6 0 4.145159 0.121768 -0.665541 50 6 0 5.110670 0.675465 -1.673982 51 1 0 5.273207 1.748134 -1.522504 52 1 0 6.085619 0.189837 -1.643669 53 1 0 4.712499 0.555553 -2.686976 54 6 0 4.470044 -0.720255 0.328529 55 1 0 3.676079 -1.070582 0.985687 56 6 0 5.812877 -1.274758 0.639793 57 1 0 6.078048 -1.120634 1.686526 58 1 0 6.606584 -0.871769 0.014969 59 17 0 5.832399 -3.072853 0.402738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3011640 0.0943824 0.0786029 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1964.5851918238 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000037 0.000102 -0.000063 Rot= 1.000000 0.000006 0.000002 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96581245 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12177759D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91338169D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001254449 0.001699023 -0.000551358 2 6 -0.001605701 -0.001062412 0.000504949 3 6 0.001143999 -0.000446277 0.000395637 4 6 0.001623035 0.000103042 0.000359364 5 6 0.000560548 0.001287299 -0.000216603 6 6 0.000633731 0.001381426 -0.000385069 7 1 0.000108863 -0.000103158 -0.000256256 8 1 0.000109659 -0.000001628 0.000028762 9 1 0.000067934 -0.000053861 0.000046784 10 1 0.000027586 0.000064644 -0.000019773 11 1 0.000023626 0.000080062 -0.000009917 12 1 0.000033035 0.000075844 0.000045059 13 6 0.001631479 0.001870070 -0.000515714 14 1 -0.000033990 0.000114213 0.000252971 15 1 -0.001116787 -0.000897172 -0.000223428 16 1 -0.000058287 0.000224763 -0.000047870 17 6 0.000647641 0.001107875 -0.001026139 18 1 -0.000051412 0.000594966 0.000237472 19 1 0.000655087 0.000269106 0.000281469 20 1 0.000053766 0.000115748 -0.000010159 21 6 0.002121212 0.000101652 0.000314951 22 1 0.000044581 0.000234095 -0.000113477 23 1 0.000131748 -0.000156795 0.000008907 24 1 0.000383180 0.000230517 -0.000070314 25 6 -0.001174185 -0.001245944 0.000296523 26 1 -0.000085426 -0.000069339 0.000021965 27 1 -0.000061795 -0.000070595 0.000018919 28 6 -0.001259150 -0.001767719 -0.000074738 29 1 -0.000079690 -0.000158748 0.000012170 30 1 -0.000070224 -0.000103067 -0.000063805 31 6 -0.001095809 -0.001381281 0.000262069 32 1 -0.000067938 -0.000121809 0.000033319 33 6 -0.001317452 -0.001472359 0.000145293 34 6 -0.001320511 -0.000582099 -0.000061104 35 1 -0.000035088 0.000067684 -0.000078319 36 1 -0.000178499 -0.000018915 0.000001597 37 1 -0.000039312 -0.000127334 -0.000060425 38 6 -0.000914118 -0.000513135 0.000194498 39 1 -0.000069496 -0.000027422 0.000014303 40 7 -0.000275864 0.000205224 0.000066774 41 1 -0.000067082 0.000011580 -0.000005057 42 1 -0.000061530 0.000004564 -0.000017747 43 1 0.000002296 0.000079813 0.000010778 44 1 0.000389028 0.000183799 -0.000053799 45 1 -0.000090798 -0.000009931 0.000019076 46 6 -0.000219038 -0.000344792 0.000043566 47 1 0.000000587 -0.000042099 -0.000010870 48 1 -0.000004516 -0.000020783 0.000000484 49 6 -0.000113483 0.000043034 0.000082324 50 6 -0.000195555 0.000291349 0.000140212 51 1 -0.000041499 0.000017403 0.000005646 52 1 -0.000008846 0.000046802 0.000018877 53 1 -0.000003451 0.000007764 0.000008752 54 6 -0.000023328 -0.000005633 0.000010609 55 1 0.000001110 -0.000012745 -0.000005674 56 6 0.000014207 0.000070558 -0.000014840 57 1 0.000002374 0.000006224 -0.000002689 58 1 -0.000002152 0.000006062 -0.000003858 59 17 0.000077250 0.000220843 0.000014921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121212 RMS 0.000552505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15051 NET REACTION COORDINATE UP TO THIS POINT = 14.55246 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.094745 0.083938 -0.207536 2 6 0 -2.536235 0.840976 -0.131159 3 6 0 -1.920303 -0.091553 0.767299 4 6 0 -1.562808 -1.419628 0.254628 5 6 0 -2.933341 -2.172350 0.128261 6 6 0 -3.888119 -1.348545 -0.709685 7 1 0 -2.196476 0.670540 -1.156105 8 1 0 -1.111471 -1.360155 -0.738013 9 1 0 -0.903401 -1.962033 0.935225 10 1 0 -2.728379 -3.141800 -0.331316 11 1 0 -3.338196 -2.373447 1.124116 12 1 0 -3.530635 -1.316490 -1.745994 13 6 0 -4.863328 0.886987 -1.255497 14 1 0 -4.320184 0.960784 -2.200031 15 1 0 -5.803339 0.357800 -1.451327 16 1 0 -5.123668 1.889933 -0.914831 17 6 0 -4.841500 0.131650 1.122588 18 1 0 -4.878361 1.145054 1.532983 19 1 0 -5.873003 -0.181047 0.947703 20 1 0 -4.432704 -0.534284 1.884391 21 6 0 -1.835741 0.127328 2.220773 22 1 0 -0.796799 0.435587 2.420671 23 1 0 -2.487089 0.913772 2.596355 24 1 0 -1.984219 -0.802911 2.775440 25 6 0 -2.522743 2.337258 0.206201 26 1 0 -3.443490 2.792499 -0.162992 27 1 0 -2.525702 2.498296 1.287039 28 6 0 -1.350385 3.120725 -0.441185 29 1 0 -1.393114 2.974018 -1.525672 30 1 0 -1.574590 4.181886 -0.271879 31 6 0 0.966724 2.338468 -0.807560 32 1 0 0.618632 2.108167 -1.816202 33 6 0 0.057454 2.847489 0.044829 34 6 0 0.378175 3.308638 1.441077 35 1 0 -0.353952 2.948895 2.172464 36 1 0 1.365480 2.992176 1.776461 37 1 0 0.347093 4.402826 1.494667 38 6 0 2.417234 2.034590 -0.582914 39 1 0 2.743927 2.306614 0.423720 40 7 0 -6.398716 -3.678319 -0.823102 41 1 0 -6.043270 -4.348972 -1.496496 42 1 0 -6.568582 -4.193477 0.034249 43 1 0 -7.307685 -3.384905 -1.165420 44 1 0 -4.861047 -1.860587 -0.731384 45 1 0 3.012098 2.639163 -1.278483 46 6 0 2.704371 0.540504 -0.830138 47 1 0 2.079303 -0.049283 -0.150631 48 1 0 2.381861 0.291084 -1.850900 49 6 0 4.144799 0.121879 -0.665281 50 6 0 5.110040 0.676345 -1.673542 51 1 0 5.271461 1.749205 -1.522212 52 1 0 6.085473 0.191714 -1.642837 53 1 0 4.712287 0.555848 -2.686634 54 6 0 4.469978 -0.720278 0.328575 55 1 0 3.676086 -1.071160 0.985529 56 6 0 5.812924 -1.274537 0.639763 57 1 0 6.078195 -1.120338 1.686458 58 1 0 6.606517 -0.871510 0.014816 59 17 0 5.832484 -3.072618 0.402785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3015678 0.0944096 0.0786495 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1965.1842192977 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000047 0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000004 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96611657 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12105021D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90554928D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000928793 0.001675161 -0.000360537 2 6 -0.001091000 -0.000976255 0.000380205 3 6 0.001105994 -0.000324711 0.000394098 4 6 0.001503000 0.000069188 0.000325907 5 6 0.000592785 0.001294931 -0.000207013 6 6 0.001277347 0.001469992 -0.000367541 7 1 0.000025442 -0.000061371 -0.000062438 8 1 0.000100120 0.000004586 0.000028038 9 1 0.000039140 -0.000016005 -0.000016925 10 1 0.000018744 0.000057681 -0.000022887 11 1 0.000020487 0.000071361 -0.000004922 12 1 0.000075390 0.000082316 -0.000039842 13 6 -0.000932415 0.000112916 -0.000619844 14 1 0.000137061 0.000189435 -0.000187686 15 1 0.001118935 0.000830403 0.000128906 16 1 -0.000088134 -0.000134746 -0.000073839 17 6 0.001726281 0.002289478 0.000276805 18 1 0.000206220 -0.000333059 -0.000308826 19 1 -0.000782608 -0.000225485 -0.000368072 20 1 0.000151702 0.000161724 -0.000009603 21 6 0.002266015 0.000331546 0.000169893 22 1 -0.000074967 0.000175052 -0.000135983 23 1 0.000092167 -0.000111799 0.000029232 24 1 0.000372390 0.000040358 0.000019943 25 6 -0.001028743 -0.001093343 0.000340553 26 1 -0.000098840 -0.000041484 0.000026973 27 1 -0.000058653 -0.000069342 0.000011702 28 6 -0.001184121 -0.001579310 -0.000079018 29 1 -0.000076205 -0.000148848 -0.000003716 30 1 -0.000066378 -0.000100358 -0.000059446 31 6 -0.001086080 -0.001365807 0.000270083 32 1 -0.000070680 -0.000123335 0.000021015 33 6 -0.001242966 -0.001388649 0.000122461 34 6 -0.001266447 -0.000655929 -0.000199473 35 1 -0.000180904 0.000002770 0.000063378 36 1 -0.000061147 -0.000074654 0.000029284 37 1 -0.000058673 0.000046491 -0.000072387 38 6 -0.000918961 -0.000544578 0.000204072 39 1 -0.000072883 -0.000033174 0.000013486 40 7 -0.000270490 0.000225917 0.000044483 41 1 -0.000066101 0.000009938 -0.000011556 42 1 -0.000061370 0.000001516 0.000002196 43 1 0.000023192 0.000071531 0.000017338 44 1 -0.000336758 -0.000056493 -0.000022947 45 1 -0.000093666 -0.000015680 0.000021202 46 6 -0.000221872 -0.000365167 0.000042029 47 1 -0.000000545 -0.000046827 -0.000011597 48 1 -0.000004747 -0.000023883 -0.000000901 49 6 -0.000114606 0.000037355 0.000081949 50 6 -0.000198417 0.000297062 0.000143689 51 1 -0.000043433 0.000018795 0.000005949 52 1 -0.000010150 0.000048290 0.000019913 53 1 -0.000002669 0.000007604 0.000010270 54 6 -0.000017819 -0.000007849 0.000012760 55 1 0.000001131 -0.000013618 -0.000005474 56 6 0.000019941 0.000072423 -0.000015500 57 1 0.000003091 0.000007799 -0.000001136 58 1 -0.000001974 0.000006483 -0.000003374 59 17 0.000080057 0.000221657 0.000014672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289478 RMS 0.000537807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15019 NET REACTION COORDINATE UP TO THIS POINT = 14.70265 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.091482 0.088628 -0.208774 2 6 0 -2.539657 0.837739 -0.130251 3 6 0 -1.916445 -0.092445 0.768535 4 6 0 -1.557907 -1.419136 0.255539 5 6 0 -2.931471 -2.168334 0.127588 6 6 0 -3.885315 -1.344094 -0.710778 7 1 0 -2.194437 0.669263 -1.154298 8 1 0 -1.106902 -1.359590 -0.737193 9 1 0 -0.900449 -1.964051 0.935638 10 1 0 -2.726879 -3.137954 -0.331863 11 1 0 -3.336908 -2.369158 1.123271 12 1 0 -3.527643 -1.312409 -1.747081 13 6 0 -4.862907 0.889096 -1.257440 14 1 0 -4.318729 0.966439 -2.202081 15 1 0 -5.799573 0.362289 -1.454575 16 1 0 -5.125568 1.890945 -0.916143 17 6 0 -4.838434 0.137040 1.121796 18 1 0 -4.874816 1.150010 1.528575 19 1 0 -5.871525 -0.178258 0.943492 20 1 0 -4.428571 -0.527252 1.884373 21 6 0 -1.828580 0.128342 2.221093 22 1 0 -0.790957 0.444223 2.416279 23 1 0 -2.483582 0.910984 2.598239 24 1 0 -1.967905 -0.802533 2.777313 25 6 0 -2.525997 2.333972 0.207350 26 1 0 -3.447151 2.788989 -0.161051 27 1 0 -2.528291 2.495310 1.288137 28 6 0 -1.354226 3.115721 -0.441405 29 1 0 -1.397012 2.966584 -1.525588 30 1 0 -1.577644 4.177422 -0.274601 31 6 0 0.963101 2.333905 -0.806653 32 1 0 0.615144 2.102190 -1.815030 33 6 0 0.053317 2.842914 0.045261 34 6 0 0.373873 3.306578 1.440681 35 1 0 -0.359956 2.950520 2.172753 36 1 0 1.360458 2.988926 1.777611 37 1 0 0.344908 4.401300 1.491175 38 6 0 2.414135 2.032699 -0.582162 39 1 0 2.740409 2.305052 0.424513 40 7 0 -6.399471 -3.677615 -0.822977 41 1 0 -6.046170 -4.348690 -1.497111 42 1 0 -6.571196 -4.193227 0.033773 43 1 0 -7.307376 -3.380738 -1.165112 44 1 0 -4.859379 -1.856317 -0.732696 45 1 0 3.007699 2.638608 -1.277681 46 6 0 2.703617 0.539228 -0.830005 47 1 0 2.079106 -0.051744 -0.150989 48 1 0 2.381668 0.289848 -1.850961 49 6 0 4.144412 0.121995 -0.664994 50 6 0 5.109352 0.677366 -1.673026 51 1 0 5.269443 1.750454 -1.521856 52 1 0 6.085347 0.193907 -1.641843 53 1 0 4.712095 0.556190 -2.686233 54 6 0 4.469922 -0.720315 0.328619 55 1 0 3.676107 -1.071849 0.985324 56 6 0 5.812991 -1.274305 0.639714 57 1 0 6.078371 -1.120031 1.686375 58 1 0 6.606462 -0.871223 0.014646 59 17 0 5.832564 -3.072375 0.402771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3019899 0.0944372 0.0786980 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1965.7982189491 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000048 0.000106 -0.000078 Rot= 1.000000 0.000006 0.000002 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96639925 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11756669D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89887604D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000865196 0.001352017 -0.000542109 2 6 -0.000695369 -0.000832559 0.000159546 3 6 0.001040915 -0.000204463 0.000354589 4 6 0.001356843 0.000179641 0.000163934 5 6 0.000560554 0.001119403 -0.000164349 6 6 0.000383638 0.000936169 -0.000326081 7 1 -0.000119365 -0.000019631 0.000134642 8 1 0.000090686 0.000001665 -0.000004514 9 1 0.000086968 -0.000051740 0.000061476 10 1 0.000025453 0.000047835 -0.000009963 11 1 0.000031302 0.000075904 -0.000014905 12 1 0.000075973 0.000097112 -0.000004407 13 6 0.001305886 0.001485715 -0.000578999 14 1 -0.000060887 0.000077098 0.000285287 15 1 -0.000792429 -0.000623394 -0.000210142 16 1 -0.000035061 0.000150283 -0.000027911 17 6 0.000080479 0.000682151 -0.001130193 18 1 -0.000085459 0.000638207 0.000242935 19 1 0.000895245 0.000383583 0.000389673 20 1 0.000023728 0.000072210 0.000029262 21 6 0.002253627 0.000206722 0.000208694 22 1 -0.000044784 0.000186633 -0.000120049 23 1 0.000077931 -0.000099483 0.000031034 24 1 0.000365206 0.000134155 -0.000016914 25 6 -0.000914203 -0.000935998 0.000356580 26 1 -0.000064106 -0.000058008 0.000031088 27 1 -0.000034036 -0.000044648 0.000033254 28 6 -0.001106203 -0.001404287 -0.000097552 29 1 -0.000070258 -0.000125824 0.000006001 30 1 -0.000052544 -0.000067197 -0.000054447 31 6 -0.001066936 -0.001363294 0.000253374 32 1 -0.000065512 -0.000110305 0.000025821 33 6 -0.001225825 -0.001312830 0.000115784 34 6 -0.001319148 -0.000539997 -0.000022836 35 1 -0.000000198 0.000077094 -0.000115134 36 1 -0.000164098 -0.000032109 0.000016289 37 1 -0.000030892 -0.000162106 -0.000046723 38 6 -0.000928738 -0.000589330 0.000213589 39 1 -0.000067286 -0.000033558 0.000016396 40 7 -0.000253091 0.000205959 0.000050703 41 1 -0.000065401 0.000028555 0.000004327 42 1 -0.000052229 0.000026387 -0.000023561 43 1 0.000015220 0.000067393 0.000020226 44 1 0.000368454 0.000164545 -0.000013575 45 1 -0.000084101 -0.000014123 0.000022322 46 6 -0.000230713 -0.000401472 0.000035978 47 1 0.000002462 -0.000043882 -0.000014076 48 1 -0.000003505 -0.000021732 0.000000604 49 6 -0.000116237 0.000027462 0.000083337 50 6 -0.000205667 0.000308195 0.000151066 51 1 -0.000044160 0.000016555 0.000005147 52 1 -0.000008525 0.000049227 0.000020217 53 1 -0.000001246 0.000006875 0.000009881 54 6 -0.000013980 -0.000011878 0.000014529 55 1 0.000002502 -0.000013425 -0.000006349 56 6 0.000026546 0.000074086 -0.000012544 57 1 0.000003369 0.000005981 -0.000002463 58 1 -0.000001379 0.000005814 -0.000003872 59 17 0.000085388 0.000226638 0.000016082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253627 RMS 0.000473649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15006 NET REACTION COORDINATE UP TO THIS POINT = 14.85271 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088699 0.093331 -0.210588 2 6 0 -2.542194 0.834880 -0.129263 3 6 0 -1.912572 -0.093135 0.769727 4 6 0 -1.553125 -1.418503 0.256177 5 6 0 -2.929556 -2.164469 0.127050 6 6 0 -3.883299 -1.340269 -0.711837 7 1 0 -2.194821 0.668117 -1.152156 8 1 0 -1.102383 -1.359128 -0.736689 9 1 0 -0.897540 -1.965750 0.936365 10 1 0 -2.725349 -3.134348 -0.332091 11 1 0 -3.335271 -2.364789 1.122658 12 1 0 -3.524265 -1.308175 -1.747787 13 6 0 -4.861548 0.892660 -1.259295 14 1 0 -4.316708 0.971889 -2.202583 15 1 0 -5.797261 0.359648 -1.458416 16 1 0 -5.128756 1.893426 -0.917824 17 6 0 -4.835863 0.141661 1.119822 18 1 0 -4.873076 1.155865 1.527995 19 1 0 -5.867062 -0.172583 0.947988 20 1 0 -4.424646 -0.521588 1.883035 21 6 0 -1.820767 0.129426 2.221451 22 1 0 -0.784712 0.453151 2.411843 23 1 0 -2.479717 0.908134 2.600148 24 1 0 -1.950873 -0.801643 2.779398 25 6 0 -2.528951 2.330910 0.208685 26 1 0 -3.450649 2.785264 -0.158851 27 1 0 -2.530247 2.492730 1.289436 28 6 0 -1.358095 3.111048 -0.441703 29 1 0 -1.401005 2.959609 -1.525555 30 1 0 -1.580456 4.173370 -0.277299 31 6 0 0.959226 2.329023 -0.805718 32 1 0 0.611458 2.096040 -1.813854 33 6 0 0.049015 2.838349 0.045619 34 6 0 0.369346 3.304408 1.440269 35 1 0 -0.365073 2.950886 2.172299 36 1 0 1.355203 2.986300 1.778567 37 1 0 0.341753 4.398882 1.488731 38 6 0 2.410770 2.030504 -0.581341 39 1 0 2.736618 2.303176 0.425396 40 7 0 -6.400184 -3.677022 -0.822742 41 1 0 -6.048981 -4.348506 -1.497480 42 1 0 -6.573692 -4.192736 0.033513 43 1 0 -7.307042 -3.376739 -1.164622 44 1 0 -4.855914 -1.853173 -0.733963 45 1 0 3.003078 2.637852 -1.276718 46 6 0 2.702764 0.537715 -0.829886 47 1 0 2.078865 -0.054521 -0.151406 48 1 0 2.381441 0.288436 -1.851063 49 6 0 4.143972 0.122068 -0.664692 50 6 0 5.108568 0.678465 -1.672472 51 1 0 5.267187 1.751801 -1.521489 52 1 0 6.085202 0.196320 -1.640762 53 1 0 4.711883 0.556524 -2.685813 54 6 0 4.469881 -0.720361 0.328679 55 1 0 3.676158 -1.072615 0.985113 56 6 0 5.813095 -1.274022 0.639677 57 1 0 6.078605 -1.119672 1.686292 58 1 0 6.606422 -0.870898 0.014451 59 17 0 5.832681 -3.072082 0.402808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3024070 0.0944663 0.0787467 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1966.4032058720 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000050 0.000081 -0.000005 Rot= 1.000000 0.000009 -0.000004 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96666152 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11416355D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89343223D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000520273 0.001060999 -0.000279648 2 6 -0.000792134 -0.000578238 0.000658679 3 6 0.001045500 -0.000157675 0.000231460 4 6 0.001239236 0.000124240 0.000166189 5 6 0.000559347 0.001070320 -0.000164532 6 6 0.000971766 0.001119678 -0.000362469 7 1 0.000186236 -0.000075899 -0.000311906 8 1 0.000075395 0.000012547 0.000010284 9 1 0.000035020 -0.000001106 -0.000039912 10 1 0.000015838 0.000043895 -0.000007224 11 1 0.000019046 0.000059774 0.000008218 12 1 -0.000006939 0.000015867 0.000017902 13 6 -0.000307212 0.000335082 -0.000508616 14 1 0.000159062 0.000176347 -0.000160752 15 1 0.000532025 0.000397987 0.000051298 16 1 -0.000053775 -0.000017279 -0.000062967 17 6 0.001618810 0.002064071 0.000348104 18 1 0.000180026 -0.000276369 -0.000231797 19 1 -0.000928717 -0.000299556 -0.000410343 20 1 0.000096892 0.000177727 -0.000066241 21 6 0.002088011 0.000276930 0.000179497 22 1 0.000029963 0.000218985 -0.000116153 23 1 0.000113952 -0.000123116 0.000023859 24 1 0.000338364 0.000090578 -0.000025651 25 6 -0.000767393 -0.000784216 0.000375590 26 1 -0.000079006 -0.000030991 0.000036822 27 1 -0.000030206 -0.000055538 0.000014310 28 6 -0.001003698 -0.001187346 -0.000102802 29 1 -0.000067540 -0.000112998 -0.000005570 30 1 -0.000052226 -0.000068267 -0.000048841 31 6 -0.001042472 -0.001314594 0.000251906 32 1 -0.000067931 -0.000112860 0.000019021 33 6 -0.001118599 -0.001190594 0.000078405 34 6 -0.001159089 -0.000682865 -0.000173287 35 1 -0.000199764 -0.000004316 0.000080107 36 1 -0.000081217 -0.000063568 0.000019342 37 1 -0.000042082 0.000077432 -0.000062648 38 6 -0.000915298 -0.000621091 0.000225927 39 1 -0.000072003 -0.000040249 0.000014957 40 7 -0.000235705 0.000280459 0.000043082 41 1 -0.000055972 -0.000003677 -0.000013300 42 1 -0.000046151 -0.000004801 0.000012455 43 1 0.000007118 0.000067497 0.000008522 44 1 -0.000119482 -0.000028895 -0.000048642 45 1 -0.000088575 -0.000020360 0.000025593 46 6 -0.000234807 -0.000425581 0.000031445 47 1 0.000001468 -0.000049948 -0.000014768 48 1 -0.000003875 -0.000025507 -0.000001201 49 6 -0.000118863 0.000015843 0.000081053 50 6 -0.000206412 0.000311709 0.000156662 51 1 -0.000046330 0.000016642 0.000005620 52 1 -0.000011772 0.000052010 0.000021443 53 1 -0.000001047 0.000006731 0.000010725 54 6 -0.000008901 -0.000017395 0.000016559 55 1 0.000003204 -0.000014643 -0.000006144 56 6 0.000032894 0.000075703 -0.000011354 57 1 0.000004482 0.000007229 -0.000001216 58 1 -0.000001000 0.000006133 -0.000003405 59 17 0.000092264 0.000227119 0.000016350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088011 RMS 0.000456271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15018 NET REACTION COORDINATE UP TO THIS POINT = 15.00290 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.086112 0.097207 -0.211832 2 6 0 -2.544704 0.832531 -0.128140 3 6 0 -1.908500 -0.093597 0.770699 4 6 0 -1.548390 -1.417736 0.256530 5 6 0 -2.927441 -2.160577 0.126466 6 6 0 -3.880743 -1.336488 -0.712915 7 1 0 -2.191723 0.667692 -1.150764 8 1 0 -1.098459 -1.358183 -0.736622 9 1 0 -0.894163 -1.967186 0.935820 10 1 0 -2.723734 -3.130839 -0.332132 11 1 0 -3.333630 -2.360345 1.122030 12 1 0 -3.522358 -1.305336 -1.748898 13 6 0 -4.860678 0.895010 -1.261202 14 1 0 -4.314303 0.977807 -2.204040 15 1 0 -5.793928 0.361125 -1.462081 16 1 0 -5.131148 1.894716 -0.919279 17 6 0 -4.833237 0.147068 1.118975 18 1 0 -4.870780 1.161055 1.524281 19 1 0 -5.866251 -0.170747 0.943239 20 1 0 -4.421184 -0.514424 1.882928 21 6 0 -1.812749 0.130603 2.221702 22 1 0 -0.778020 0.463323 2.406912 23 1 0 -2.475889 0.904993 2.602272 24 1 0 -1.933075 -0.801084 2.780989 25 6 0 -2.531820 2.328273 0.210150 26 1 0 -3.454152 2.782272 -0.156132 27 1 0 -2.531771 2.490307 1.290852 28 6 0 -1.361893 3.106743 -0.442041 29 1 0 -1.405044 2.953136 -1.525584 30 1 0 -1.583073 4.169645 -0.279848 31 6 0 0.955189 2.323909 -0.804753 32 1 0 0.607662 2.089826 -1.812711 33 6 0 0.044659 2.833741 0.045958 34 6 0 0.364675 3.302052 1.439888 35 1 0 -0.371870 2.952720 2.172556 36 1 0 1.349582 2.982389 1.779868 37 1 0 0.339961 4.397218 1.485186 38 6 0 2.407187 2.027988 -0.580409 39 1 0 2.732546 2.300911 0.426417 40 7 0 -6.400869 -3.676175 -0.822645 41 1 0 -6.052065 -4.348357 -1.497989 42 1 0 -6.576048 -4.192160 0.033152 43 1 0 -7.306729 -3.372495 -1.164209 44 1 0 -4.853140 -1.850370 -0.735349 45 1 0 2.998234 2.636859 -1.275555 46 6 0 2.701831 0.535965 -0.829780 47 1 0 2.078601 -0.057690 -0.151914 48 1 0 2.381218 0.286815 -1.851216 49 6 0 4.143502 0.122098 -0.664366 50 6 0 5.107734 0.679673 -1.671832 51 1 0 5.264752 1.753265 -1.521023 52 1 0 6.085045 0.198949 -1.639545 53 1 0 4.711696 0.556913 -2.685330 54 6 0 4.469857 -0.720448 0.328748 55 1 0 3.676238 -1.073509 0.984876 56 6 0 5.813229 -1.273740 0.639647 57 1 0 6.078878 -1.119320 1.686218 58 1 0 6.606411 -0.870570 0.014263 59 17 0 5.832798 -3.071790 0.402819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3028311 0.0944960 0.0787962 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1966.9861569244 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000050 0.000095 -0.000077 Rot= 1.000000 0.000007 0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96690339 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11341848D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88867070D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607022 0.001072124 -0.000421533 2 6 -0.000185636 -0.000620440 0.000018634 3 6 0.000944141 -0.000012296 0.000253700 4 6 0.001066257 0.000239958 -0.000019080 5 6 0.000535952 0.000900767 -0.000100639 6 6 0.000501724 0.000736934 -0.000177038 7 1 -0.000173790 0.000019717 0.000287605 8 1 0.000080540 0.000010727 -0.000028803 9 1 0.000100026 -0.000048069 0.000053239 10 1 0.000028608 0.000033011 -0.000008029 11 1 0.000037142 0.000072353 -0.000007220 12 1 0.000126937 0.000123145 -0.000071650 13 6 0.000611558 0.000803796 -0.000584228 14 1 -0.000029817 0.000061346 0.000178673 15 1 -0.000135523 -0.000104320 -0.000115384 16 1 -0.000022029 0.000044925 -0.000021742 17 6 -0.000438562 0.000501965 -0.001014780 18 1 -0.000071226 0.000396961 0.000080508 19 1 0.001056668 0.000463940 0.000431877 20 1 0.000029567 0.000013758 0.000055500 21 6 0.002237224 0.000308650 0.000189361 22 1 -0.000234953 0.000101562 -0.000141925 23 1 0.000144457 -0.000156002 0.000012273 24 1 0.000362459 0.000187927 -0.000047415 25 6 -0.000690055 -0.000624360 0.000379587 26 1 -0.000066616 -0.000042405 0.000041954 27 1 -0.000022114 -0.000033487 0.000038989 28 6 -0.000928104 -0.000998760 -0.000090106 29 1 -0.000070704 -0.000104906 -0.000004967 30 1 -0.000046438 -0.000048780 -0.000042542 31 6 -0.000992410 -0.001270994 0.000236269 32 1 -0.000070130 -0.000108540 0.000018512 33 6 -0.001087224 -0.001099220 0.000084941 34 6 -0.001235170 -0.000450715 0.000026068 35 1 0.000039212 0.000091764 -0.000157304 36 1 -0.000159767 -0.000048630 0.000030054 37 1 -0.000029990 -0.000229232 -0.000035960 38 6 -0.000897738 -0.000654669 0.000231262 39 1 -0.000072799 -0.000044930 0.000020343 40 7 -0.000221250 0.000239731 0.000037113 41 1 -0.000058813 0.000027089 -0.000000354 42 1 -0.000043145 0.000029668 -0.000007645 43 1 0.000013341 0.000058017 0.000018691 44 1 0.000038672 0.000050650 0.000039292 45 1 -0.000086512 -0.000021507 0.000028315 46 6 -0.000241532 -0.000458675 0.000025369 47 1 0.000002306 -0.000053140 -0.000017808 48 1 -0.000003967 -0.000026636 -0.000000194 49 6 -0.000121406 0.000001219 0.000079708 50 6 -0.000213187 0.000308470 0.000160192 51 1 -0.000049092 0.000019730 0.000007498 52 1 -0.000008752 0.000053479 0.000023129 53 1 -0.000001199 0.000008100 0.000011356 54 6 -0.000004269 -0.000023201 0.000019045 55 1 0.000003917 -0.000016434 -0.000007092 56 6 0.000040270 0.000075908 -0.000007936 57 1 0.000004812 0.000006905 -0.000001770 58 1 -0.000000680 0.000006493 -0.000003806 59 17 0.000101785 0.000229560 0.000017898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237224 RMS 0.000399325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15034 NET REACTION COORDINATE UP TO THIS POINT = 15.15324 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.084178 0.101001 -0.213521 2 6 0 -2.545971 0.830425 -0.127070 3 6 0 -1.904279 -0.093765 0.771626 4 6 0 -1.543822 -1.416792 0.256614 5 6 0 -2.925269 -2.156963 0.126080 6 6 0 -3.878529 -1.333073 -0.713751 7 1 0 -2.192068 0.667143 -1.148615 8 1 0 -1.094351 -1.357289 -0.736795 9 1 0 -0.890851 -1.968337 0.935616 10 1 0 -2.721925 -3.127526 -0.332177 11 1 0 -3.331436 -2.356071 1.121714 12 1 0 -3.518450 -1.300949 -1.749463 13 6 0 -4.859076 0.897849 -1.263392 14 1 0 -4.311564 0.982656 -2.204966 15 1 0 -5.790749 0.362362 -1.466855 16 1 0 -5.132518 1.896500 -0.920813 17 6 0 -4.831361 0.151280 1.117081 18 1 0 -4.867611 1.166395 1.522026 19 1 0 -5.862500 -0.163490 0.948842 20 1 0 -4.417950 -0.509422 1.881639 21 6 0 -1.804077 0.132018 2.221803 22 1 0 -0.771745 0.471078 2.402222 23 1 0 -2.469809 0.902525 2.604389 24 1 0 -1.916008 -0.799083 2.782497 25 6 0 -2.534471 2.325815 0.211755 26 1 0 -3.457690 2.778834 -0.153307 27 1 0 -2.533213 2.488061 1.292452 28 6 0 -1.365776 3.102836 -0.442378 29 1 0 -1.409373 2.946735 -1.525579 30 1 0 -1.585829 4.166333 -0.282523 31 6 0 0.950909 2.318561 -0.803732 32 1 0 0.603427 2.082980 -1.811387 33 6 0 0.040207 2.829373 0.046230 34 6 0 0.359790 3.299686 1.439518 35 1 0 -0.377620 2.952791 2.171489 36 1 0 1.343658 2.979050 1.781318 37 1 0 0.336514 4.394286 1.483252 38 6 0 2.403313 2.025127 -0.579329 39 1 0 2.727951 2.298132 0.427722 40 7 0 -6.401744 -3.675196 -0.822361 41 1 0 -6.055002 -4.347682 -1.498411 42 1 0 -6.578488 -4.191309 0.033002 43 1 0 -7.306650 -3.368310 -1.163538 44 1 0 -4.850986 -1.847322 -0.736075 45 1 0 2.993137 2.635688 -1.274061 46 6 0 2.700771 0.533936 -0.829699 47 1 0 2.078261 -0.061361 -0.152586 48 1 0 2.380970 0.284981 -1.851440 49 6 0 4.142962 0.122065 -0.664025 50 6 0 5.106767 0.681024 -1.671117 51 1 0 5.261772 1.754962 -1.520485 52 1 0 6.084947 0.202081 -1.638111 53 1 0 4.711492 0.557310 -2.684801 54 6 0 4.469848 -0.720560 0.328830 55 1 0 3.676346 -1.074587 0.984589 56 6 0 5.813414 -1.273395 0.639616 57 1 0 6.079229 -1.118881 1.686131 58 1 0 6.606407 -0.870162 0.014030 59 17 0 5.832964 -3.071438 0.402846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3032619 0.0945274 0.0788466 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1967.6103873450 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000058 0.000099 -0.000005 Rot= 1.000000 0.000006 -0.000004 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96712465 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11308921D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88499554D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000373746 0.000633416 -0.000261131 2 6 -0.000551444 -0.000306867 0.000667515 3 6 0.000876957 -0.000001309 0.000085041 4 6 0.001023488 0.000170775 0.000006458 5 6 0.000518087 0.000846095 -0.000121530 6 6 0.000444377 0.000654554 -0.000331439 7 1 0.000171202 -0.000054031 -0.000300466 8 1 0.000043038 0.000016219 0.000000020 9 1 0.000042035 0.000008506 -0.000047801 10 1 0.000009346 0.000045408 0.000010495 11 1 0.000019126 0.000047635 0.000018491 12 1 -0.000066008 -0.000032356 0.000068384 13 6 0.000486815 0.000699259 -0.000403869 14 1 0.000120368 0.000125723 -0.000048723 15 1 -0.000175336 -0.000146045 -0.000065291 16 1 -0.000010360 0.000074689 -0.000057055 17 6 0.001723918 0.001692849 0.000344655 18 1 0.000132263 -0.000066623 -0.000046143 19 1 -0.001172900 -0.000410383 -0.000503828 20 1 0.000044367 0.000205860 -0.000090394 21 6 0.001774303 0.000231469 -0.000144559 22 1 0.000459103 0.000333928 -0.000049941 23 1 -0.000089183 0.000101265 0.000090046 24 1 0.000281154 -0.000211058 0.000112268 25 6 -0.000575234 -0.000514054 0.000381876 26 1 -0.000053518 -0.000021468 0.000040918 27 1 -0.000005706 -0.000035759 0.000015183 28 6 -0.000848162 -0.000815825 -0.000108186 29 1 -0.000054593 -0.000069910 0.000006341 30 1 -0.000032790 -0.000043589 -0.000039622 31 6 -0.000980159 -0.001227572 0.000211969 32 1 -0.000054161 -0.000092314 0.000029325 33 6 -0.000977492 -0.000959307 0.000032931 34 6 -0.000995712 -0.000733613 -0.000172524 35 1 -0.000247369 -0.000029102 0.000133693 36 1 -0.000076567 -0.000060325 0.000012081 37 1 -0.000018694 0.000191134 -0.000056191 38 6 -0.000886784 -0.000690790 0.000247880 39 1 -0.000068088 -0.000047977 0.000011515 40 7 -0.000214961 0.000299348 0.000038503 41 1 -0.000050228 0.000005657 0.000000372 42 1 -0.000029828 0.000007618 0.000001497 43 1 0.000004901 0.000058582 0.000009144 44 1 0.000247760 0.000058452 -0.000067387 45 1 -0.000077792 -0.000024858 0.000032786 46 6 -0.000251948 -0.000489153 0.000017623 47 1 0.000005940 -0.000047463 -0.000020575 48 1 -0.000002807 -0.000024439 -0.000001207 49 6 -0.000126224 -0.000017272 0.000077522 50 6 -0.000211583 0.000326376 0.000172424 51 1 -0.000049584 0.000004298 0.000003909 52 1 -0.000020635 0.000059012 0.000022625 53 1 0.000002564 0.000006141 0.000012057 54 6 -0.000003247 -0.000035253 0.000020627 55 1 0.000006520 -0.000015293 -0.000007758 56 6 0.000046654 0.000077263 -0.000005932 57 1 0.000005758 0.000005896 -0.000001458 58 1 -0.000000022 0.000005325 -0.000003278 59 17 0.000115328 0.000231255 0.000020115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774303 RMS 0.000398499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15034 NET REACTION COORDINATE UP TO THIS POINT = 15.30357 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.081712 0.104191 -0.214679 2 6 0 -2.547804 0.829018 -0.125797 3 6 0 -1.900696 -0.093794 0.772210 4 6 0 -1.539567 -1.415738 0.256262 5 6 0 -2.923085 -2.153462 0.125674 6 6 0 -3.876684 -1.330473 -0.714702 7 1 0 -2.189565 0.667616 -1.147228 8 1 0 -1.091450 -1.355893 -0.737654 9 1 0 -0.887058 -1.968899 0.934019 10 1 0 -2.720182 -3.124555 -0.331553 11 1 0 -3.329385 -2.351570 1.121495 12 1 0 -3.517370 -1.299264 -1.750398 13 6 0 -4.857599 0.900331 -1.265154 14 1 0 -4.308218 0.988415 -2.205485 15 1 0 -5.787653 0.360016 -1.471157 16 1 0 -5.135472 1.897844 -0.922534 17 6 0 -4.829096 0.156330 1.116149 18 1 0 -4.867181 1.171553 1.519690 19 1 0 -5.862523 -0.163020 0.942311 20 1 0 -4.415488 -0.502350 1.881763 21 6 0 -1.795581 0.133335 2.221799 22 1 0 -0.763566 0.486277 2.395512 23 1 0 -2.469068 0.897976 2.607026 24 1 0 -1.893432 -0.800639 2.784472 25 6 0 -2.536816 2.324021 0.213513 26 1 0 -3.460915 2.776533 -0.149795 27 1 0 -2.533604 2.486293 1.294197 28 6 0 -1.369323 3.099600 -0.442725 29 1 0 -1.413436 2.941617 -1.525590 30 1 0 -1.587951 4.163632 -0.284718 31 6 0 0.946717 2.313251 -0.802773 32 1 0 0.599444 2.076730 -1.810230 33 6 0 0.035949 2.825152 0.046463 34 6 0 0.355116 3.297209 1.439215 35 1 0 -0.385368 2.955312 2.171670 36 1 0 1.337632 2.974031 1.783040 37 1 0 0.335931 4.392883 1.479606 38 6 0 2.399424 2.022000 -0.578224 39 1 0 2.723382 2.294987 0.429040 40 7 0 -6.402327 -3.674318 -0.822271 41 1 0 -6.058142 -4.347679 -1.498747 42 1 0 -6.580596 -4.190318 0.032826 43 1 0 -7.306211 -3.363931 -1.163037 44 1 0 -4.846994 -1.846459 -0.737323 45 1 0 2.988135 2.634229 -1.272428 46 6 0 2.699660 0.531699 -0.829662 47 1 0 2.077918 -0.065262 -0.153329 48 1 0 2.380713 0.282983 -1.851728 49 6 0 4.142389 0.121931 -0.663684 50 6 0 5.105764 0.682383 -1.670343 51 1 0 5.258724 1.756615 -1.519887 52 1 0 6.084789 0.205277 -1.636575 53 1 0 4.711359 0.557690 -2.684243 54 6 0 4.469846 -0.720742 0.328921 55 1 0 3.676489 -1.075772 0.984307 56 6 0 5.813620 -1.273079 0.639608 57 1 0 6.079614 -1.118486 1.686067 58 1 0 6.606433 -0.869795 0.013821 59 17 0 5.833131 -3.071110 0.402886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3036605 0.0945586 0.0788945 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1968.1273491241 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000051 0.000079 -0.000070 Rot= 1.000000 0.000007 0.000001 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96732034 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11143473D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88213603D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000347883 0.000834150 -0.000243908 2 6 -0.000056746 -0.000392052 0.000016277 3 6 0.001035953 0.000010376 0.000254253 4 6 0.000790457 0.000300639 -0.000187448 5 6 0.000550705 0.000693982 -0.000029509 6 6 0.000937614 0.000812517 -0.000041353 7 1 -0.000089681 0.000016756 0.000193269 8 1 0.000059325 0.000023093 -0.000045012 9 1 0.000086528 -0.000031281 0.000035807 10 1 0.000020693 -0.000006455 -0.000006083 11 1 0.000028698 0.000048746 0.000005614 12 1 0.000112559 0.000089896 -0.000079050 13 6 -0.000176795 0.000005892 -0.000555514 14 1 0.000052241 0.000060357 -0.000021979 15 1 0.000595479 0.000468807 0.000037267 16 1 -0.000024895 -0.000030869 -0.000002388 17 6 -0.001049421 0.000387427 -0.000954715 18 1 -0.000061598 0.000111090 -0.000104595 19 1 0.001389867 0.000565782 0.000532351 20 1 0.000025773 -0.000080655 0.000072670 21 6 0.002480173 0.000214143 0.000808145 22 1 -0.001249802 -0.000244827 -0.000263593 23 1 0.000610723 -0.000610835 -0.000137580 24 1 0.000403485 0.001108857 -0.000552278 25 6 -0.000570171 -0.000388918 0.000402659 26 1 -0.000059091 -0.000011074 0.000044959 27 1 -0.000012131 -0.000020849 0.000031404 28 6 -0.000784068 -0.000687289 -0.000066385 29 1 -0.000054815 -0.000069128 -0.000020673 30 1 -0.000039365 -0.000018062 -0.000024172 31 6 -0.000934747 -0.001162641 0.000231197 32 1 -0.000061781 -0.000087335 0.000003369 33 6 -0.000940489 -0.000886573 0.000042692 34 6 -0.001143574 -0.000305213 0.000116758 35 1 0.000141172 0.000138244 -0.000239523 36 1 -0.000190770 -0.000036494 0.000029162 37 1 -0.000008189 -0.000356230 -0.000006216 38 6 -0.000865170 -0.000720203 0.000261250 39 1 -0.000062200 -0.000046637 0.000021897 40 7 -0.000199052 0.000311217 0.000022342 41 1 -0.000051341 0.000010052 -0.000011562 42 1 -0.000037886 0.000016740 0.000015410 43 1 0.000018445 0.000039477 0.000018604 44 1 -0.000425893 -0.000073721 0.000065216 45 1 -0.000062956 -0.000018333 0.000028298 46 6 -0.000252754 -0.000521090 0.000003419 47 1 -0.000002367 -0.000053742 -0.000017353 48 1 -0.000003540 -0.000025556 -0.000003088 49 6 -0.000128218 -0.000035726 0.000073513 50 6 -0.000228417 0.000318080 0.000177094 51 1 -0.000049807 0.000020059 0.000007069 52 1 -0.000005921 0.000052207 0.000024001 53 1 0.000000857 0.000005108 0.000010572 54 6 0.000003265 -0.000043555 0.000020761 55 1 0.000002959 -0.000017731 -0.000006482 56 6 0.000053859 0.000076575 -0.000004889 57 1 0.000004929 0.000006696 -0.000000996 58 1 -0.000000424 0.000005867 -0.000003348 59 17 0.000130431 0.000230244 0.000022388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480173 RMS 0.000423275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14993 NET REACTION COORDINATE UP TO THIS POINT = 15.45350 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.080404 0.106951 -0.216041 2 6 0 -2.548661 0.827560 -0.124814 3 6 0 -1.895881 -0.093521 0.772835 4 6 0 -1.535358 -1.414573 0.255773 5 6 0 -2.920660 -2.150352 0.125533 6 6 0 -3.873920 -1.327278 -0.715103 7 1 0 -2.188964 0.667610 -1.145560 8 1 0 -1.088049 -1.354405 -0.738555 9 1 0 -0.883220 -1.969542 0.932503 10 1 0 -2.718196 -3.121780 -0.331265 11 1 0 -3.326694 -2.347454 1.121561 12 1 0 -3.513986 -1.295977 -1.750765 13 6 0 -4.855948 0.902091 -1.267412 14 1 0 -4.304724 0.992933 -2.207017 15 1 0 -5.783855 0.364080 -1.475957 16 1 0 -5.135565 1.898826 -0.923786 17 6 0 -4.827923 0.160022 1.114369 18 1 0 -4.864316 1.176248 1.515832 19 1 0 -5.859094 -0.156453 0.947572 20 1 0 -4.412565 -0.497246 1.880750 21 6 0 -1.786426 0.134978 2.221534 22 1 0 -0.758880 0.488032 2.391475 23 1 0 -2.456821 0.897169 2.608984 24 1 0 -1.880878 -0.794546 2.783829 25 6 0 -2.539351 2.322208 0.215253 26 1 0 -3.464571 2.773804 -0.146270 27 1 0 -2.534755 2.484232 1.295976 28 6 0 -1.373072 3.096513 -0.443047 29 1 0 -1.417985 2.935733 -1.525563 30 1 0 -1.590830 4.161076 -0.287423 31 6 0 0.942321 2.307864 -0.801724 32 1 0 0.594763 2.069233 -1.808689 33 6 0 0.031671 2.821389 0.046626 34 6 0 0.350204 3.294995 1.438919 35 1 0 -0.392483 2.956635 2.170001 36 1 0 1.330828 2.969063 1.785352 37 1 0 0.333847 4.390050 1.477788 38 6 0 2.395286 2.018609 -0.576856 39 1 0 2.718000 2.291165 0.430945 40 7 0 -6.403398 -3.672909 -0.822039 41 1 0 -6.061882 -4.346878 -1.499343 42 1 0 -6.583282 -4.189100 0.032655 43 1 0 -7.306420 -3.359208 -1.162168 44 1 0 -4.846219 -1.842789 -0.737572 45 1 0 2.982984 2.632792 -1.270189 46 6 0 2.698431 0.529211 -0.829682 47 1 0 2.077417 -0.069848 -0.154413 48 1 0 2.380511 0.280799 -1.852170 49 6 0 4.141761 0.121724 -0.663329 50 6 0 5.104626 0.683985 -1.669446 51 1 0 5.254555 1.758787 -1.519269 52 1 0 6.084963 0.209534 -1.634513 53 1 0 4.711319 0.557878 -2.683620 54 6 0 4.469854 -0.720986 0.329013 55 1 0 3.676625 -1.077295 0.983892 56 6 0 5.813875 -1.272715 0.639581 57 1 0 6.080088 -1.117992 1.685969 58 1 0 6.606442 -0.869335 0.013536 59 17 0 5.833352 -3.070746 0.402901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3040887 0.0945908 0.0789439 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1968.7660803416 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000041 0.000105 -0.000015 Rot= 1.000000 0.000002 -0.000003 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96750186 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11169241D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87909418D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436880 0.000561907 -0.000296963 2 6 -0.000133341 -0.000213651 0.000507866 3 6 0.000513712 0.000223636 -0.000133749 4 6 0.000938969 0.000240395 -0.000146136 5 6 0.000472594 0.000737581 -0.000062094 6 6 -0.000177140 0.000147070 -0.000230358 7 1 0.000010402 0.000003407 -0.000080310 8 1 -0.000000615 0.000003688 -0.000022435 9 1 0.000053686 -0.000007443 -0.000008125 10 1 0.000002201 0.000010044 0.000009566 11 1 0.000010989 0.000006943 0.000045472 12 1 0.000003658 0.000018037 0.000009393 13 6 0.001159852 0.001067247 -0.000523803 14 1 -0.000084235 -0.000003299 0.000269187 15 1 -0.000660185 -0.000529241 -0.000187779 16 1 0.000047982 0.000028263 -0.000051387 17 6 0.001367416 0.001284319 0.000117624 18 1 0.000068402 0.000058835 0.000027181 19 1 -0.000979615 -0.000357998 -0.000361207 20 1 0.000020110 0.000085747 -0.000008655 21 6 0.001314235 0.000378744 -0.001207503 22 1 0.001593171 0.000664666 0.000110037 23 1 -0.000761055 0.000777806 0.000293117 24 1 0.000151681 -0.001433838 0.000775683 25 6 -0.000456772 -0.000345521 0.000393959 26 1 -0.000011496 -0.000002947 0.000015513 27 1 0.000015450 -0.000005458 0.000016766 28 6 -0.000786798 -0.000567837 -0.000121410 29 1 -0.000014071 0.000000032 0.000026623 30 1 0.000004247 -0.000009581 -0.000022405 31 6 -0.000939425 -0.001189490 0.000170648 32 1 -0.000010419 -0.000029426 0.000041900 33 6 -0.000926978 -0.000763716 0.000019184 34 6 -0.000979709 -0.000646573 -0.000034651 35 1 -0.000069085 0.000030669 -0.000005766 36 1 -0.000119682 -0.000010280 0.000013611 37 1 0.000045177 0.000099884 -0.000022428 38 6 -0.000889971 -0.000777738 0.000291234 39 1 -0.000032982 -0.000036991 -0.000003457 40 7 -0.000246259 0.000291769 0.000005860 41 1 -0.000046868 0.000042154 0.000031088 42 1 -0.000007018 0.000027669 -0.000010632 43 1 0.000042487 0.000038708 0.000021190 44 1 0.000557164 0.000113100 -0.000004544 45 1 -0.000032117 -0.000020668 0.000036718 46 6 -0.000280700 -0.000567925 -0.000008527 47 1 0.000020302 -0.000008753 -0.000030778 48 1 0.000001891 -0.000003492 0.000003009 49 6 -0.000138498 -0.000056361 0.000075432 50 6 -0.000215658 0.000382102 0.000201116 51 1 -0.000044775 -0.000042114 -0.000010586 52 1 -0.000048743 0.000065879 0.000018438 53 1 0.000018513 -0.000000424 0.000018787 54 6 -0.000005105 -0.000066689 0.000021053 55 1 0.000011456 -0.000007576 -0.000011134 56 6 0.000060836 0.000076480 -0.000004648 57 1 0.000004150 0.000001975 -0.000001399 58 1 0.000000008 0.000001518 -0.000002021 59 17 0.000151693 0.000234758 0.000027633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593171 RMS 0.000419138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14815 NET REACTION COORDINATE UP TO THIS POINT = 15.60165 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.078699 0.109425 -0.217078 2 6 0 -2.549135 0.826935 -0.123581 3 6 0 -1.893424 -0.093249 0.772909 4 6 0 -1.531763 -1.413353 0.254759 5 6 0 -2.918603 -2.147498 0.125430 6 6 0 -3.872893 -1.325753 -0.715737 7 1 0 -2.187426 0.668817 -1.144019 8 1 0 -1.086121 -1.352801 -0.740282 9 1 0 -0.879222 -1.969303 0.930274 10 1 0 -2.716458 -3.119474 -0.330443 11 1 0 -3.324051 -2.343672 1.121991 12 1 0 -3.511609 -1.293426 -1.751105 13 6 0 -4.853840 0.904325 -1.269420 14 1 0 -4.300922 0.996633 -2.206661 15 1 0 -5.780626 0.361820 -1.482076 16 1 0 -5.137068 1.899722 -0.925860 17 6 0 -4.826206 0.164015 1.113479 18 1 0 -4.861920 1.180808 1.513068 19 1 0 -5.859026 -0.153105 0.945926 20 1 0 -4.410802 -0.492495 1.880657 21 6 0 -1.778022 0.136353 2.221038 22 1 0 -0.748882 0.508588 2.381792 23 1 0 -2.459813 0.891638 2.612272 24 1 0 -1.852289 -0.799377 2.787762 25 6 0 -2.541142 2.321075 0.217115 26 1 0 -3.467478 2.771766 -0.142584 27 1 0 -2.534561 2.483008 1.297893 28 6 0 -1.376332 3.094405 -0.443360 29 1 0 -1.421963 2.931970 -1.525515 30 1 0 -1.592693 4.159418 -0.289316 31 6 0 0.938217 2.302727 -0.800779 32 1 0 0.590704 2.062939 -1.807400 33 6 0 0.027740 2.818049 0.046710 34 6 0 0.345803 3.292671 1.438700 35 1 0 -0.399292 2.957941 2.168659 36 1 0 1.324581 2.964140 1.787558 37 1 0 0.333112 4.387816 1.476098 38 6 0 2.391324 2.015060 -0.575509 39 1 0 2.712945 2.287005 0.432786 40 7 0 -6.403982 -3.671894 -0.821831 41 1 0 -6.065298 -4.346530 -1.499748 42 1 0 -6.585409 -4.187725 0.032678 43 1 0 -7.305739 -3.353921 -1.161333 44 1 0 -4.842202 -1.843188 -0.737965 45 1 0 2.978298 2.631086 -1.267740 46 6 0 2.697206 0.526643 -0.829786 47 1 0 2.076944 -0.074351 -0.155623 48 1 0 2.380339 0.278728 -1.852717 49 6 0 4.141102 0.121426 -0.662994 50 6 0 5.103473 0.685541 -1.668511 51 1 0 5.250211 1.760800 -1.518837 52 1 0 6.085074 0.213971 -1.632165 53 1 0 4.711582 0.557757 -2.683015 54 6 0 4.469859 -0.721292 0.329098 55 1 0 3.676805 -1.078860 0.983476 56 6 0 5.814147 -1.272375 0.639592 57 1 0 6.080570 -1.117530 1.685909 58 1 0 6.606488 -0.868923 0.013301 59 17 0 5.833601 -3.070392 0.402983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3044497 0.0946219 0.0789882 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1969.2246610105 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000096 0.000081 -0.000036 Rot= 1.000000 0.000005 -0.000002 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96766146 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11380208D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87882196D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217724 0.000348551 -0.000238759 2 6 -0.000415330 -0.000083601 0.000180951 3 6 0.001226091 -0.000137214 0.000363070 4 6 0.000642454 0.000314911 -0.000304339 5 6 0.000565560 0.000552793 0.000000559 6 6 0.001166458 0.000803940 -0.000084951 7 1 0.000005236 -0.000032176 -0.000064099 8 1 0.000001567 0.000019465 -0.000022114 9 1 0.000007547 0.000027520 -0.000014129 10 1 -0.000016254 -0.000003728 0.000024984 11 1 0.000001370 0.000014055 -0.000018276 12 1 -0.000107480 -0.000093497 0.000082817 13 6 -0.000125686 -0.000178800 -0.000276690 14 1 0.000283138 0.000128807 -0.000336376 15 1 0.000379116 0.000272915 0.000145287 16 1 -0.000060281 0.000158480 0.000008617 17 6 0.000228660 0.000693124 -0.000344220 18 1 -0.000031299 0.000130584 0.000124040 19 1 0.000150288 0.000033571 -0.000034033 20 1 -0.000035072 0.000100178 -0.000055717 21 6 0.002910427 -0.000155564 0.001524844 22 1 -0.002123176 -0.000557120 -0.000342072 23 1 0.000886179 -0.000936795 -0.000256284 24 1 0.000307500 0.002159094 -0.001232870 25 6 -0.000482552 -0.000228993 0.000454076 26 1 -0.000001485 0.000020577 0.000022238 27 1 0.000014650 -0.000001113 -0.000008037 28 6 -0.000706153 -0.000471714 -0.000051387 29 1 -0.000006278 -0.000002752 -0.000026713 30 1 -0.000016001 0.000022005 0.000002865 31 6 -0.000950381 -0.001096981 0.000238967 32 1 -0.000014244 -0.000020729 -0.000012771 33 6 -0.000768965 -0.000692696 -0.000053134 34 6 -0.000892952 -0.000560753 -0.000124239 35 1 -0.000160694 0.000031983 0.000117717 36 1 -0.000029173 -0.000049235 0.000010033 37 1 0.000032112 0.000105946 -0.000026255 38 6 -0.000889839 -0.000817344 0.000337810 39 1 -0.000014532 -0.000020189 0.000007277 40 7 -0.000227324 0.000411695 0.000018984 41 1 -0.000040584 -0.000011891 -0.000005881 42 1 -0.000022591 -0.000002750 0.000007142 43 1 0.000047765 0.000004185 0.000026867 44 1 -0.000475860 -0.000140714 -0.000055975 45 1 -0.000002980 0.000001362 0.000013783 46 6 -0.000273805 -0.000591928 -0.000046022 47 1 -0.000002569 -0.000020663 -0.000010356 48 1 0.000002117 -0.000002975 -0.000002534 49 6 -0.000139891 -0.000076679 0.000070369 50 6 -0.000252494 0.000383718 0.000213755 51 1 -0.000034809 -0.000007786 -0.000009663 52 1 -0.000013898 0.000041011 0.000017645 53 1 0.000016406 -0.000008741 0.000012600 54 6 0.000003704 -0.000077637 0.000012753 55 1 0.000000053 -0.000008123 -0.000003968 56 6 0.000064488 0.000077425 -0.000007230 57 1 0.000001214 0.000001394 -0.000000702 58 1 -0.000000445 0.000000271 -0.000001628 59 17 0.000173252 0.000231324 0.000031371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910427 RMS 0.000469223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14763 NET REACTION COORDINATE UP TO THIS POINT = 15.74928 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.076388 0.111824 -0.218300 2 6 0 -2.551044 0.826148 -0.122515 3 6 0 -1.888128 -0.092686 0.773281 4 6 0 -1.527923 -1.411968 0.253659 5 6 0 -2.916100 -2.144692 0.125453 6 6 0 -3.870267 -1.323456 -0.715960 7 1 0 -2.188317 0.669321 -1.142829 8 1 0 -1.084258 -1.351020 -0.742140 9 1 0 -0.875181 -1.969349 0.927574 10 1 0 -2.714620 -3.117252 -0.329332 11 1 0 -3.321485 -2.339770 1.122208 12 1 0 -3.510895 -1.293466 -1.751607 13 6 0 -4.852101 0.905727 -1.271336 14 1 0 -4.296769 1.001714 -2.208137 15 1 0 -5.777122 0.361390 -1.485263 16 1 0 -5.138734 1.900732 -0.927504 17 6 0 -4.824851 0.167823 1.111919 18 1 0 -4.863223 1.185132 1.512042 19 1 0 -5.857358 -0.152588 0.942616 20 1 0 -4.408943 -0.486468 1.880277 21 6 0 -1.768460 0.138099 2.220551 22 1 0 -0.744631 0.509949 2.378842 23 1 0 -2.448154 0.890820 2.613606 24 1 0 -1.841328 -0.792500 2.784447 25 6 0 -2.543548 2.320057 0.218910 26 1 0 -3.470589 2.770658 -0.138943 27 1 0 -2.534783 2.481960 1.299613 28 6 0 -1.379827 3.092307 -0.443552 29 1 0 -1.425952 2.928900 -1.525534 30 1 0 -1.594708 4.157750 -0.290441 31 6 0 0.933722 2.297314 -0.799714 32 1 0 0.586832 2.057481 -1.806483 33 6 0 0.023494 2.814421 0.046857 34 6 0 0.341219 3.290429 1.438479 35 1 0 -0.407800 2.962371 2.168972 36 1 0 1.317916 2.957586 1.789713 37 1 0 0.334834 4.386727 1.472407 38 6 0 2.386987 2.011115 -0.573919 39 1 0 2.707861 2.282645 0.434729 40 7 0 -6.404941 -3.670383 -0.821707 41 1 0 -6.068815 -4.345975 -1.499982 42 1 0 -6.587615 -4.186131 0.032607 43 1 0 -7.305932 -3.349833 -1.160585 44 1 0 -4.841009 -1.840809 -0.738290 45 1 0 2.973383 2.629094 -1.265076 46 6 0 2.695729 0.523696 -0.829918 47 1 0 2.076136 -0.079264 -0.156862 48 1 0 2.380017 0.276527 -1.853391 49 6 0 4.140293 0.121034 -0.662647 50 6 0 5.102167 0.687254 -1.667467 51 1 0 5.245876 1.762997 -1.518396 52 1 0 6.085045 0.218396 -1.629725 53 1 0 4.711800 0.557612 -2.682352 54 6 0 4.469814 -0.721687 0.329164 55 1 0 3.676910 -1.080550 0.983036 56 6 0 5.814408 -1.272004 0.639591 57 1 0 6.080978 -1.117071 1.685856 58 1 0 6.606525 -0.868470 0.013072 59 17 0 5.833880 -3.070002 0.403032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3048507 0.0946558 0.0790358 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1969.7921426740 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000007 0.000087 -0.000046 Rot= 1.000000 0.000002 0.000000 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96783182 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11143342D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87505543D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175178 0.000690962 -0.000011030 2 6 0.000252276 -0.000272895 0.000466386 3 6 0.000340916 0.000436582 -0.000356913 4 6 0.000780868 0.000276941 -0.000237933 5 6 0.000431497 0.000545865 0.000068689 6 6 -0.000023596 0.000228731 0.000021205 7 1 0.000139444 0.000042874 -0.000092500 8 1 0.000027145 0.000006115 -0.000072648 9 1 0.000076935 -0.000033770 0.000004523 10 1 0.000029236 -0.000027194 -0.000010570 11 1 0.000032406 0.000025474 0.000030030 12 1 0.000128823 0.000105299 -0.000130136 13 6 0.000297337 0.000319645 -0.000653938 14 1 -0.000181594 -0.000074137 0.000245627 15 1 0.000254719 0.000189948 -0.000048272 16 1 0.000072659 -0.000212061 -0.000041008 17 6 -0.000552301 0.000686337 -0.000441115 18 1 -0.000004618 -0.000287723 -0.000301107 19 1 0.000662593 0.000281339 0.000273021 20 1 0.000049877 -0.000138665 0.000083023 21 6 0.001155246 0.000809593 -0.001033857 22 1 0.001041944 0.000506758 0.000067367 23 1 -0.000284814 0.000285259 0.000092505 24 1 0.000145721 -0.001257312 0.000761453 25 6 -0.000411600 -0.000168076 0.000305381 26 1 -0.000025233 -0.000009860 0.000030545 27 1 -0.000014647 -0.000009985 0.000024294 28 6 -0.000661109 -0.000359991 -0.000029896 29 1 -0.000032389 -0.000015784 -0.000023504 30 1 -0.000016234 0.000029285 0.000010658 31 6 -0.000771889 -0.001023170 0.000211558 32 1 -0.000053127 -0.000048284 -0.000023291 33 6 -0.000866595 -0.000623429 0.000093678 34 6 -0.001049639 -0.000102051 0.000251683 35 1 0.000318326 0.000194859 -0.000381324 36 1 -0.000166683 -0.000012575 0.000039819 37 1 0.000034386 -0.000513977 0.000003222 38 6 -0.000818020 -0.000781308 0.000300212 39 1 -0.000033005 -0.000040753 0.000023388 40 7 -0.000186438 0.000343059 0.000034224 41 1 -0.000021810 0.000013457 -0.000005910 42 1 -0.000003197 0.000017379 0.000021276 43 1 -0.000020951 0.000043183 -0.000005302 44 1 0.000251156 0.000074500 0.000121859 45 1 -0.000041612 -0.000031242 0.000032559 46 6 -0.000280836 -0.000575239 -0.000037572 47 1 0.000012345 -0.000029350 -0.000027199 48 1 -0.000000447 -0.000010703 0.000006577 49 6 -0.000153903 -0.000078509 0.000064833 50 6 -0.000237454 0.000332297 0.000195421 51 1 -0.000045946 -0.000009002 -0.000001911 52 1 -0.000027580 0.000052357 0.000021218 53 1 0.000016163 0.000003155 0.000025613 54 6 -0.000007714 -0.000082547 0.000012584 55 1 0.000008471 -0.000013034 -0.000009937 56 6 0.000060015 0.000069274 0.000000156 57 1 0.000002741 0.000004379 -0.000000137 58 1 -0.000000561 0.000004288 -0.000001717 59 17 0.000197118 0.000223430 0.000034139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257312 RMS 0.000335433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14609 NET REACTION COORDINATE UP TO THIS POINT = 15.89537 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.075944 0.113838 -0.219064 2 6 0 -2.549827 0.825940 -0.121618 3 6 0 -1.885153 -0.091987 0.772755 4 6 0 -1.524036 -1.410488 0.252025 5 6 0 -2.913542 -2.141970 0.125686 6 6 0 -3.868686 -1.321452 -0.715927 7 1 0 -2.183620 0.671487 -1.141897 8 1 0 -1.082342 -1.349181 -0.744753 9 1 0 -0.870363 -1.968745 0.924392 10 1 0 -2.712642 -3.115133 -0.328352 11 1 0 -3.317807 -2.335797 1.123109 12 1 0 -3.508162 -1.290646 -1.751579 13 6 0 -4.849974 0.906954 -1.273714 14 1 0 -4.293203 1.003619 -2.208529 15 1 0 -5.773185 0.364202 -1.491017 16 1 0 -5.137582 1.900744 -0.929718 17 6 0 -4.824337 0.170757 1.110682 18 1 0 -4.860796 1.188517 1.507140 19 1 0 -5.855577 -0.147344 0.946434 20 1 0 -4.407155 -0.482901 1.879642 21 6 0 -1.759713 0.139842 2.219379 22 1 0 -0.736150 0.525530 2.369794 23 1 0 -2.445165 0.886828 2.615932 24 1 0 -1.816447 -0.794159 2.787263 25 6 0 -2.545525 2.319213 0.220692 26 1 0 -3.473874 2.768353 -0.135509 27 1 0 -2.535523 2.480837 1.301484 28 6 0 -1.383352 3.090919 -0.443544 29 1 0 -1.430463 2.926351 -1.525351 30 1 0 -1.596902 4.156728 -0.291175 31 6 0 0.929206 2.291869 -0.798549 32 1 0 0.582201 2.050892 -1.805130 33 6 0 0.019315 2.811341 0.047033 34 6 0 0.336883 3.288371 1.438253 35 1 0 -0.413851 2.964016 2.166617 36 1 0 1.311201 2.951835 1.792197 37 1 0 0.334391 4.383316 1.471606 38 6 0 2.382496 2.006770 -0.572137 39 1 0 2.702136 2.277308 0.437190 40 7 0 -6.405767 -3.668783 -0.821310 41 1 0 -6.072514 -4.344969 -1.500436 42 1 0 -6.589769 -4.184539 0.032754 43 1 0 -7.305789 -3.344447 -1.159390 44 1 0 -4.837919 -1.839904 -0.737111 45 1 0 2.968274 2.626702 -1.261959 46 6 0 2.694193 0.520458 -0.830104 47 1 0 2.075419 -0.084996 -0.158488 48 1 0 2.379737 0.274034 -1.854137 49 6 0 4.139457 0.120527 -0.662287 50 6 0 5.100782 0.689053 -1.666290 51 1 0 5.240702 1.765370 -1.517713 52 1 0 6.085132 0.223546 -1.626857 53 1 0 4.712149 0.557544 -2.681557 54 6 0 4.469823 -0.722185 0.329224 55 1 0 3.677113 -1.082669 0.982448 56 6 0 5.814771 -1.271619 0.639609 57 1 0 6.081483 -1.116522 1.685816 58 1 0 6.606615 -0.867909 0.012852 59 17 0 5.834332 -3.069600 0.403101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3052516 0.0946882 0.0790811 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1970.3301554951 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000121 0.000093 -0.000016 Rot= 1.000000 0.000001 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96797879 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11576077D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87624685D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518206 0.000124413 -0.000428258 2 6 -0.000408142 0.000045607 -0.000147032 3 6 0.001062719 -0.000002238 0.000227887 4 6 0.000565770 0.000328179 -0.000393241 5 6 0.000491766 0.000515548 -0.000013966 6 6 0.000668135 0.000277448 -0.000033987 7 1 -0.000304383 -0.000016613 0.000282426 8 1 -0.000015335 0.000009910 0.000002342 9 1 0.000011291 0.000036727 -0.000006358 10 1 -0.000021537 0.000019261 0.000024427 11 1 -0.000006441 -0.000005579 0.000033870 12 1 -0.000079595 -0.000032540 0.000082428 13 6 0.000922557 0.000470237 -0.000125295 14 1 0.000201813 0.000031619 -0.000222395 15 1 -0.000631153 -0.000489772 -0.000083991 16 1 -0.000060502 0.000336003 0.000039480 17 6 0.001213073 0.000734086 0.000055273 18 1 0.000010164 0.000247469 0.000231565 19 1 -0.000873461 -0.000334034 -0.000366819 20 1 -0.000030588 0.000165786 -0.000073665 21 6 0.002447374 -0.000308211 0.000558710 22 1 -0.000876750 -0.000195503 -0.000203702 23 1 0.000074922 -0.000203405 0.000024419 24 1 0.000135525 0.001113736 -0.000666344 25 6 -0.000325301 -0.000102859 0.000401898 26 1 0.000008187 0.000002558 -0.000004489 27 1 0.000020104 -0.000000727 -0.000009714 28 6 -0.000593464 -0.000194451 0.000000830 29 1 -0.000007708 0.000013671 0.000000334 30 1 -0.000010867 0.000034456 -0.000001047 31 6 -0.000885041 -0.000956807 0.000191775 32 1 -0.000005977 -0.000022432 0.000034430 33 6 -0.000646640 -0.000515842 -0.000045241 34 6 -0.000579220 -0.000746861 -0.000160269 35 1 -0.000291455 -0.000028945 0.000222587 36 1 -0.000029471 -0.000009545 -0.000003043 37 1 0.000068092 0.000363624 -0.000051146 38 6 -0.000825324 -0.000825280 0.000338870 39 1 -0.000020126 -0.000024390 0.000002944 40 7 -0.000232876 0.000368218 0.000028409 41 1 -0.000025343 0.000025365 0.000016677 42 1 -0.000000320 0.000027087 -0.000017879 43 1 0.000037976 0.000004209 0.000023569 44 1 -0.000215932 -0.000129100 -0.000052786 45 1 0.000005599 0.000007385 0.000016649 46 6 -0.000302455 -0.000613500 -0.000042472 47 1 0.000016548 -0.000002273 -0.000026372 48 1 0.000004572 -0.000000790 -0.000002375 49 6 -0.000164798 -0.000105760 0.000061019 50 6 -0.000260625 0.000363585 0.000229925 51 1 -0.000034655 -0.000012602 -0.000004747 52 1 -0.000003189 0.000038846 0.000017451 53 1 0.000008906 -0.000008972 -0.000000926 54 6 -0.000016503 -0.000103689 0.000008820 55 1 0.000007560 -0.000007351 -0.000009548 56 6 0.000053968 0.000073030 0.000000798 57 1 0.000003092 0.000000525 -0.000000860 58 1 0.000000283 0.000000357 -0.000001036 59 17 0.000226973 0.000221126 0.000039188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447374 RMS 0.000373360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14851 NET REACTION COORDINATE UP TO THIS POINT = 16.04387 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.072979 0.115878 -0.220320 2 6 0 -2.552286 0.825863 -0.120601 3 6 0 -1.880146 -0.090919 0.772623 4 6 0 -1.520464 -1.408692 0.250257 5 6 0 -2.910978 -2.139358 0.125979 6 6 0 -3.866650 -1.320384 -0.715967 7 1 0 -2.188471 0.672225 -1.140430 8 1 0 -1.081197 -1.347307 -0.747473 9 1 0 -0.866093 -1.967836 0.921128 10 1 0 -2.710486 -3.113157 -0.326833 11 1 0 -3.314682 -2.332248 1.123923 12 1 0 -3.506916 -1.290539 -1.751773 13 6 0 -4.847658 0.908231 -1.275766 14 1 0 -4.288956 1.007098 -2.209575 15 1 0 -5.770054 0.360013 -1.494949 16 1 0 -5.139671 1.901791 -0.932059 17 6 0 -4.822759 0.174125 1.109226 18 1 0 -4.861272 1.192228 1.505870 19 1 0 -5.855139 -0.147017 0.941175 20 1 0 -4.406138 -0.478147 1.879403 21 6 0 -1.749840 0.141512 2.218536 22 1 0 -0.730051 0.532961 2.365340 23 1 0 -2.439414 0.884032 2.617704 24 1 0 -1.800590 -0.790713 2.784632 25 6 0 -2.547722 2.318939 0.222481 26 1 0 -3.476631 2.768010 -0.132249 27 1 0 -2.535671 2.480335 1.303234 28 6 0 -1.386638 3.090015 -0.443403 29 1 0 -1.434304 2.925354 -1.525118 30 1 0 -1.598562 4.156197 -0.291120 31 6 0 0.924470 2.286347 -0.797404 32 1 0 0.577960 2.045479 -1.804075 33 6 0 0.015188 2.808180 0.047265 34 6 0 0.332852 3.285991 1.438169 35 1 0 -0.421117 2.967577 2.166821 36 1 0 1.305281 2.946308 1.794057 37 1 0 0.336339 4.381955 1.468568 38 6 0 2.377822 2.002198 -0.570389 39 1 0 2.696731 2.272107 0.439348 40 7 0 -6.406702 -3.667000 -0.821081 41 1 0 -6.074694 -4.343403 -1.500411 42 1 0 -6.591000 -4.182450 0.032998 43 1 0 -7.306206 -3.341229 -1.158581 44 1 0 -4.836852 -1.838902 -0.736757 45 1 0 2.963318 2.624190 -1.258852 46 6 0 2.692392 0.516991 -0.830331 47 1 0 2.074419 -0.090464 -0.159908 48 1 0 2.379204 0.271519 -1.854959 49 6 0 4.138374 0.119872 -0.661961 50 6 0 5.099211 0.690809 -1.665088 51 1 0 5.236124 1.767497 -1.516834 52 1 0 6.084826 0.228047 -1.624355 53 1 0 4.712237 0.557708 -2.680805 54 6 0 4.469653 -0.722774 0.329270 55 1 0 3.677168 -1.084715 0.981947 56 6 0 5.814999 -1.271196 0.639650 57 1 0 6.081834 -1.115979 1.685807 58 1 0 6.606592 -0.867332 0.012675 59 17 0 5.834759 -3.069145 0.403213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3056378 0.0947252 0.0791288 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1970.8565547602 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000012 0.000066 -0.000044 Rot= 1.000000 0.000002 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96812462 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11363003D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87285927D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088405 0.000432178 0.000160227 2 6 0.000154912 -0.000196399 0.000778537 3 6 0.000336080 0.000401122 -0.000453832 4 6 0.000670092 0.000264667 -0.000284034 5 6 0.000428501 0.000337680 0.000111220 6 6 0.000059193 0.000351683 0.000010199 7 1 0.000419071 0.000018925 -0.000475556 8 1 0.000018639 0.000022048 -0.000053392 9 1 0.000055760 -0.000005218 -0.000047344 10 1 0.000031399 -0.000003699 0.000015707 11 1 0.000043468 0.000048620 -0.000003781 12 1 -0.000004035 -0.000024680 -0.000014153 13 6 -0.000354455 -0.000198961 -0.000354588 14 1 0.000022016 -0.000006984 -0.000109665 15 1 0.000631781 0.000499231 0.000096075 16 1 0.000075374 -0.000260280 -0.000079138 17 6 -0.000494059 0.000244530 -0.000513841 18 1 -0.000036483 -0.000017982 -0.000061935 19 1 0.000617901 0.000242371 0.000231722 20 1 0.000009181 -0.000016707 -0.000011481 21 6 0.001066898 0.000870784 -0.000341048 22 1 0.000199737 0.000220970 -0.000004309 23 1 0.000318988 -0.000273770 -0.000145051 24 1 0.000170504 -0.000430967 0.000270696 25 6 -0.000415572 -0.000054841 0.000222490 26 1 -0.000030200 -0.000001406 0.000050568 27 1 -0.000022332 -0.000008223 0.000014923 28 6 -0.000537455 -0.000158773 0.000051533 29 1 -0.000038577 -0.000017294 -0.000019032 30 1 -0.000018456 0.000001719 0.000014538 31 6 -0.000676624 -0.000876579 0.000176224 32 1 -0.000049190 -0.000053492 -0.000006611 33 6 -0.000676291 -0.000467236 0.000089615 34 6 -0.000735249 -0.000114508 0.000041098 35 1 0.000045744 0.000095433 -0.000106540 36 1 -0.000012385 -0.000107644 0.000057411 37 1 0.000003446 -0.000213948 -0.000018913 38 6 -0.000722784 -0.000738498 0.000284316 39 1 -0.000048871 -0.000053593 0.000020555 40 7 -0.000113964 0.000434689 0.000090706 41 1 0.000006489 -0.000045226 -0.000045130 42 1 -0.000002835 -0.000013320 0.000039278 43 1 -0.000102979 0.000056735 -0.000035686 44 1 0.000324857 0.000087301 0.000044428 45 1 -0.000059644 -0.000039839 0.000040160 46 6 -0.000274181 -0.000554769 -0.000047511 47 1 -0.000004541 -0.000054887 -0.000019011 48 1 -0.000005373 -0.000020485 -0.000000864 49 6 -0.000162775 -0.000107075 0.000049366 50 6 -0.000246502 0.000279705 0.000201056 51 1 -0.000047293 0.000019193 0.000007974 52 1 -0.000013337 0.000043924 0.000025906 53 1 0.000001167 0.000004016 0.000011106 54 6 -0.000021469 -0.000102218 0.000008088 55 1 0.000003810 -0.000020039 -0.000008104 56 6 0.000047591 0.000063478 0.000004667 57 1 0.000001311 0.000006361 -0.000000317 58 1 -0.000002603 0.000006135 -0.000001533 59 17 0.000255007 0.000206043 0.000042010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066898 RMS 0.000269996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14778 NET REACTION COORDINATE UP TO THIS POINT = 16.19165 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.072874 0.117618 -0.220868 2 6 0 -2.550488 0.826014 -0.119910 3 6 0 -1.876707 -0.089957 0.771507 4 6 0 -1.516339 -1.406954 0.247946 5 6 0 -2.907955 -2.136671 0.126389 6 6 0 -3.864904 -1.318325 -0.715482 7 1 0 -2.180803 0.675338 -1.140465 8 1 0 -1.079783 -1.344935 -0.750973 9 1 0 -0.860435 -1.966709 0.916614 10 1 0 -2.708347 -3.111231 -0.325167 11 1 0 -3.310251 -2.327684 1.125120 12 1 0 -3.506150 -1.289672 -1.751558 13 6 0 -4.846339 0.908550 -1.278012 14 1 0 -4.285954 1.008489 -2.211026 15 1 0 -5.766827 0.363305 -1.499002 16 1 0 -5.138407 1.901154 -0.935024 17 6 0 -4.822336 0.176782 1.107972 18 1 0 -4.862084 1.195534 1.504283 19 1 0 -5.853089 -0.144932 0.943441 20 1 0 -4.403802 -0.473898 1.878365 21 6 0 -1.741338 0.143588 2.216860 22 1 0 -0.723443 0.544432 2.357776 23 1 0 -2.432474 0.881375 2.618545 24 1 0 -1.780528 -0.789591 2.785201 25 6 0 -2.549884 2.318455 0.224144 26 1 0 -3.480043 2.765964 -0.129074 27 1 0 -2.536986 2.479530 1.304969 28 6 0 -1.390114 3.089300 -0.442966 29 1 0 -1.438812 2.924138 -1.524610 30 1 0 -1.600618 4.155728 -0.290729 31 6 0 0.919761 2.280717 -0.796113 32 1 0 0.573068 2.038948 -1.802585 33 6 0 0.011075 2.805182 0.047668 34 6 0 0.328932 3.284263 1.438084 35 1 0 -0.429830 2.973594 2.165911 36 1 0 1.298261 2.937423 1.797498 37 1 0 0.340149 4.380462 1.465429 38 6 0 2.373034 1.997236 -0.568413 39 1 0 2.690635 2.265902 0.442069 40 7 0 -6.407348 -3.664985 -0.820756 41 1 0 -6.078270 -4.342286 -1.500925 42 1 0 -6.592344 -4.180586 0.033200 43 1 0 -7.306384 -3.336011 -1.157215 44 1 0 -4.832562 -1.838725 -0.735382 45 1 0 2.958030 2.621286 -1.255325 46 6 0 2.690570 0.513204 -0.830611 47 1 0 2.073422 -0.096982 -0.161786 48 1 0 2.378746 0.268628 -1.855879 49 6 0 4.137319 0.119078 -0.661612 50 6 0 5.097577 0.692696 -1.663729 51 1 0 5.230641 1.769943 -1.515635 52 1 0 6.084679 0.233291 -1.621416 53 1 0 4.712331 0.558002 -2.679884 54 6 0 4.469557 -0.723522 0.329306 55 1 0 3.677288 -1.087332 0.981239 56 6 0 5.815352 -1.270794 0.639692 57 1 0 6.082267 -1.115353 1.685797 58 1 0 6.606605 -0.866621 0.012486 59 17 0 5.835451 -3.068718 0.403303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3060527 0.0947580 0.0791736 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1971.3872313532 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000100 0.000093 -0.000018 Rot= 1.000000 0.000001 -0.000003 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96825168 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11573445D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87435453D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000622094 0.000192114 -0.000529380 2 6 -0.000273745 0.000095555 -0.000702963 3 6 0.000951510 0.000108374 0.000207453 4 6 0.000449797 0.000376282 -0.000451832 5 6 0.000455081 0.000494190 0.000016569 6 6 0.000793177 0.000070039 0.000125899 7 1 -0.000576938 0.000016484 0.000675846 8 1 0.000005026 0.000007795 -0.000021135 9 1 0.000052719 0.000009347 0.000030795 10 1 -0.000008332 -0.000007767 -0.000006948 11 1 -0.000005748 -0.000010106 0.000069399 12 1 0.000070041 0.000080775 -0.000035892 13 6 0.001317303 0.000452787 -0.000375052 14 1 -0.000023442 -0.000102679 0.000065545 15 1 -0.000767157 -0.000601232 -0.000156644 16 1 -0.000096851 0.000469234 0.000139745 17 6 0.000577376 0.000954344 0.000255519 18 1 0.000081193 -0.000299051 -0.000215803 19 1 -0.000511613 -0.000179186 -0.000203135 20 1 0.000043503 -0.000033110 0.000089559 21 6 0.002057401 -0.000373705 -0.000116259 22 1 -0.000208339 -0.000033406 -0.000137748 23 1 -0.000390567 0.000230837 0.000214697 24 1 0.000087860 0.000480562 -0.000285447 25 6 -0.000230560 -0.000019515 0.000343956 26 1 -0.000015366 -0.000002122 -0.000017705 27 1 0.000010053 -0.000001216 -0.000001356 28 6 -0.000481080 -0.000032890 0.000065586 29 1 -0.000013951 0.000017049 0.000005776 30 1 -0.000007428 0.000027748 0.000002809 31 6 -0.000780247 -0.000826717 0.000201394 32 1 -0.000012935 -0.000028377 0.000028729 33 6 -0.000608662 -0.000383584 0.000039186 34 6 -0.000602760 -0.000243543 0.000359076 35 1 0.000305228 0.000184220 -0.000344412 36 1 -0.000369050 0.000121590 -0.000045733 37 1 0.000091875 -0.000360312 0.000015782 38 6 -0.000735873 -0.000782029 0.000307217 39 1 -0.000027137 -0.000034636 0.000009451 40 7 -0.000239983 0.000344968 -0.000028707 41 1 -0.000049798 0.000086314 0.000054676 42 1 -0.000010178 0.000044235 -0.000024318 43 1 0.000101724 -0.000039290 0.000051307 44 1 -0.000549990 -0.000201871 0.000040080 45 1 -0.000004670 0.000000344 0.000025462 46 6 -0.000307172 -0.000599833 -0.000043357 47 1 0.000017892 -0.000007267 -0.000032823 48 1 0.000003246 -0.000004321 -0.000001761 49 6 -0.000181240 -0.000133038 0.000049447 50 6 -0.000261798 0.000318960 0.000221540 51 1 -0.000037898 -0.000016934 -0.000000450 52 1 -0.000008350 0.000043571 0.000018859 53 1 0.000006612 -0.000002712 0.000002063 54 6 -0.000040793 -0.000127433 0.000005370 55 1 0.000010397 -0.000011289 -0.000013234 56 6 0.000035437 0.000065585 0.000006147 57 1 0.000003418 0.000001316 -0.000000347 58 1 0.000000312 0.000002038 -0.000000747 59 17 0.000289376 0.000202515 0.000048248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057401 RMS 0.000343501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14931 NET REACTION COORDINATE UP TO THIS POINT = 16.34097 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.070062 0.118845 -0.221975 2 6 0 -2.553126 0.826366 -0.119482 3 6 0 -1.871951 -0.088376 0.770834 4 6 0 -1.512910 -1.404793 0.245687 5 6 0 -2.905145 -2.134398 0.127006 6 6 0 -3.862639 -1.317937 -0.715189 7 1 0 -2.188057 0.676205 -1.139204 8 1 0 -1.078876 -1.342759 -0.754317 9 1 0 -0.855589 -1.964940 0.912745 10 1 0 -2.705698 -3.109595 -0.323371 11 1 0 -3.306356 -2.324212 1.126541 12 1 0 -3.503652 -1.289299 -1.751405 13 6 0 -4.843339 0.909206 -1.280201 14 1 0 -4.281983 1.009400 -2.211792 15 1 0 -5.763450 0.359016 -1.503201 16 1 0 -5.139610 1.902133 -0.937276 17 6 0 -4.821328 0.179331 1.106835 18 1 0 -4.859537 1.197919 1.499060 19 1 0 -5.853164 -0.142368 0.940250 20 1 0 -4.403686 -0.470719 1.878894 21 6 0 -1.731485 0.145240 2.215486 22 1 0 -0.716569 0.554030 2.351938 23 1 0 -2.429209 0.877644 2.620748 24 1 0 -1.762571 -0.787638 2.782626 25 6 0 -2.552039 2.318571 0.225731 26 1 0 -3.482795 2.766047 -0.126120 27 1 0 -2.537557 2.478895 1.306616 28 6 0 -1.393199 3.089221 -0.442506 29 1 0 -1.442629 2.924227 -1.524101 30 1 0 -1.602463 4.155859 -0.289970 31 6 0 0.915031 2.275450 -0.794803 32 1 0 0.568328 2.032832 -1.801048 33 6 0 0.007308 2.803111 0.047972 34 6 0 0.325493 3.282341 1.438154 35 1 0 -0.432582 2.972877 2.163808 36 1 0 1.293042 2.935130 1.798606 37 1 0 0.338705 4.376707 1.466474 38 6 0 2.368261 1.992370 -0.566472 39 1 0 2.684752 2.259741 0.444729 40 7 0 -6.408636 -3.662732 -0.820388 41 1 0 -6.079918 -4.339747 -1.500617 42 1 0 -6.593601 -4.178060 0.033620 43 1 0 -7.307363 -3.333572 -1.156407 44 1 0 -4.833087 -1.837356 -0.734000 45 1 0 2.953200 2.618564 -1.251637 46 6 0 2.688545 0.509451 -0.830974 47 1 0 2.072164 -0.103096 -0.163671 48 1 0 2.378165 0.265973 -1.856938 49 6 0 4.136006 0.118165 -0.661314 50 6 0 5.095758 0.694488 -1.662373 51 1 0 5.225143 1.772217 -1.514470 52 1 0 6.084404 0.238413 -1.618490 53 1 0 4.712380 0.558134 -2.679048 54 6 0 4.469205 -0.724365 0.329310 55 1 0 3.677186 -1.089957 0.980539 56 6 0 5.815477 -1.270393 0.639758 57 1 0 6.082489 -1.114753 1.685812 58 1 0 6.606430 -0.865941 0.012346 59 17 0 5.836022 -3.068286 0.403456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3064258 0.0947964 0.0792199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1971.9266441196 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000011 0.000040 -0.000033 Rot= 1.000000 -0.000002 -0.000001 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96837289 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11362654D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87174860D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132488 0.000269896 0.000189015 2 6 0.000139108 -0.000121298 0.001008754 3 6 0.000254207 0.000358676 -0.000554395 4 6 0.000646209 0.000296546 -0.000363895 5 6 0.000448538 0.000256518 0.000137816 6 6 -0.000371395 0.000111119 -0.000038719 7 1 0.000497115 0.000000102 -0.000644739 8 1 -0.000007311 0.000018641 -0.000035285 9 1 0.000039203 0.000001592 -0.000042962 10 1 0.000025250 -0.000002958 0.000032299 11 1 0.000033258 0.000026701 0.000001204 12 1 -0.000060014 -0.000075168 0.000034678 13 6 -0.000656137 -0.000169218 0.000011151 14 1 0.000197519 0.000062439 -0.000328616 15 1 0.000526794 0.000433621 0.000128955 16 1 0.000170300 -0.000426919 -0.000183335 17 6 0.000034767 -0.000371581 -0.000690310 18 1 -0.000119436 0.000615270 0.000382259 19 1 0.000302285 0.000100165 0.000114621 20 1 -0.000063618 0.000138071 -0.000128839 21 6 0.000843456 0.000875541 -0.000131577 22 1 -0.000076199 0.000098846 0.000008529 23 1 0.000543498 -0.000416224 -0.000238270 24 1 0.000185344 -0.000152286 0.000085884 25 6 -0.000418043 0.000002161 0.000166812 26 1 0.000006494 0.000006896 0.000045146 27 1 -0.000011457 -0.000002222 0.000014426 28 6 -0.000473465 -0.000029783 0.000097361 29 1 -0.000015289 0.000001999 -0.000007125 30 1 -0.000012744 0.000007304 0.000011907 31 6 -0.000654760 -0.000778405 0.000155458 32 1 -0.000021999 -0.000025823 0.000019839 33 6 -0.000477948 -0.000340963 0.000030956 34 6 -0.000229294 -0.000667822 -0.000561631 35 1 -0.000727542 -0.000175785 0.000642397 36 1 0.000340191 -0.000232211 0.000089943 37 1 0.000016374 0.000801985 -0.000097400 38 6 -0.000675865 -0.000739002 0.000302053 39 1 -0.000033625 -0.000041732 -0.000001220 40 7 -0.000074379 0.000454954 0.000153591 41 1 0.000034106 -0.000076147 -0.000069879 42 1 0.000009001 -0.000016851 0.000033917 43 1 -0.000166537 0.000084800 -0.000061921 44 1 0.000711486 0.000169357 -0.000005351 45 1 -0.000039933 -0.000028319 0.000038235 46 6 -0.000293262 -0.000561586 -0.000067242 47 1 0.000001631 -0.000026747 -0.000022940 48 1 -0.000004498 -0.000006606 0.000003030 49 6 -0.000177477 -0.000136164 0.000043852 50 6 -0.000232707 0.000290046 0.000209396 51 1 -0.000042100 -0.000023914 -0.000004100 52 1 -0.000050957 0.000053489 0.000019479 53 1 0.000012282 0.000003360 0.000019726 54 6 -0.000048387 -0.000134979 0.000000064 55 1 0.000004837 -0.000013102 -0.000010541 56 6 0.000030958 0.000056894 0.000006438 57 1 -0.000002277 0.000003816 -0.000000781 58 1 -0.000004548 0.000003817 -0.000000866 59 17 0.000321482 0.000189190 0.000052746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008754 RMS 0.000294856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14776 NET REACTION COORDINATE UP TO THIS POINT = 16.48872 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.069572 0.120261 -0.222660 2 6 0 -2.552060 0.826875 -0.118716 3 6 0 -1.868881 -0.087219 0.769389 4 6 0 -1.509103 -1.402796 0.242906 5 6 0 -2.902055 -2.132066 0.127635 6 6 0 -3.861424 -1.316898 -0.714646 7 1 0 -2.183045 0.679377 -1.139472 8 1 0 -1.078328 -1.340033 -0.758474 9 1 0 -0.849603 -1.963003 0.907644 10 1 0 -2.703133 -3.108103 -0.321116 11 1 0 -3.301539 -2.320033 1.128185 12 1 0 -3.503064 -1.289424 -1.751037 13 6 0 -4.842732 0.908919 -1.282167 14 1 0 -4.279194 1.010413 -2.213644 15 1 0 -5.761139 0.359902 -1.506031 16 1 0 -5.138699 1.900723 -0.940964 17 6 0 -4.820289 0.181706 1.105281 18 1 0 -4.861853 1.201718 1.499747 19 1 0 -5.850925 -0.141653 0.940619 20 1 0 -4.401224 -0.466158 1.877726 21 6 0 -1.723582 0.147422 2.213499 22 1 0 -0.711088 0.564582 2.344774 23 1 0 -2.421967 0.875112 2.621277 24 1 0 -1.743708 -0.786103 2.781930 25 6 0 -2.554060 2.318609 0.227331 26 1 0 -3.485757 2.765144 -0.123012 27 1 0 -2.538655 2.478488 1.308314 28 6 0 -1.396169 3.089210 -0.441687 29 1 0 -1.446549 2.924628 -1.523301 30 1 0 -1.603999 4.156014 -0.288499 31 6 0 0.910652 2.270220 -0.793516 32 1 0 0.563664 2.027078 -1.799498 33 6 0 0.003707 2.800261 0.048619 34 6 0 0.322371 3.280755 1.438298 35 1 0 -0.445498 2.984816 2.165522 36 1 0 1.286032 2.922652 1.803369 37 1 0 0.348806 4.378607 1.459646 38 6 0 2.363679 1.987299 -0.564408 39 1 0 2.678647 2.252908 0.447711 40 7 0 -6.409184 -3.660665 -0.820026 41 1 0 -6.082836 -4.338377 -1.501005 42 1 0 -6.594547 -4.175962 0.033997 43 1 0 -7.307643 -3.328655 -1.155132 44 1 0 -4.828003 -1.838758 -0.732439 45 1 0 2.948463 2.615712 -1.247539 46 6 0 2.686621 0.505594 -0.831444 47 1 0 2.070919 -0.109653 -0.165953 48 1 0 2.377655 0.263272 -1.858114 49 6 0 4.134786 0.117192 -0.661029 50 6 0 5.093972 0.696379 -1.660921 51 1 0 5.219018 1.774649 -1.513269 52 1 0 6.084186 0.244107 -1.615137 53 1 0 4.712639 0.558207 -2.678105 54 6 0 4.468925 -0.725315 0.329266 55 1 0 3.677110 -1.092952 0.979608 56 6 0 5.815702 -1.270006 0.639819 57 1 0 6.082688 -1.114092 1.685838 58 1 0 6.606283 -0.865125 0.012220 59 17 0 5.836888 -3.067864 0.403583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3068050 0.0948282 0.0792605 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1972.3862155560 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000087 0.000111 -0.000011 Rot= 1.000000 0.000003 -0.000003 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96848165 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11413726D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87308543D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296982 0.000179249 -0.000318515 2 6 -0.000202770 0.000121516 -0.000557411 3 6 0.000829811 0.000163620 0.000052532 4 6 0.000449654 0.000397923 -0.000470545 5 6 0.000477672 0.000381473 0.000092827 6 6 0.001118435 0.000259947 0.000172724 7 1 -0.000232040 0.000020075 0.000369599 8 1 -0.000000532 0.000008344 -0.000007903 9 1 0.000016542 0.000006678 0.000004763 10 1 -0.000015896 -0.000014706 -0.000005681 11 1 -0.000003043 0.000002467 0.000014517 12 1 -0.000011061 0.000020613 0.000009967 13 6 0.001128924 -0.000124889 -0.000722379 14 1 -0.000219739 -0.000162108 0.000251521 15 1 -0.000388232 -0.000268078 -0.000104789 16 1 -0.000161034 0.000577773 0.000235858 17 6 0.000114716 0.001135016 0.000382917 18 1 0.000114229 -0.000631872 -0.000401089 19 1 -0.000273424 -0.000135894 -0.000078379 20 1 0.000070377 -0.000123319 0.000114989 21 6 0.001836061 -0.000434216 -0.000238588 22 1 -0.000143300 -0.000023781 -0.000111856 23 1 -0.000414038 0.000278840 0.000221880 24 1 0.000054815 0.000458849 -0.000253514 25 6 -0.000263988 0.000020225 0.000297866 26 1 -0.000011445 -0.000019681 -0.000020248 27 1 -0.000002643 0.000001371 -0.000010994 28 6 -0.000438126 0.000018807 0.000128884 29 1 -0.000000234 0.000008615 -0.000010979 30 1 0.000009989 0.000018220 0.000016485 31 6 -0.000697907 -0.000777668 0.000230888 32 1 0.000000915 0.000001409 -0.000011505 33 6 -0.000644825 -0.000311062 0.000135911 34 6 -0.000960253 0.000629543 0.001068028 35 1 0.001225833 0.000489368 -0.001158891 36 1 -0.000679055 0.000225671 -0.000061439 37 1 0.000072709 -0.001477553 0.000108800 38 6 -0.000705325 -0.000775242 0.000341611 39 1 0.000002125 -0.000009459 0.000001980 40 7 -0.000265288 0.000436417 -0.000015059 41 1 -0.000044366 0.000046910 0.000040040 42 1 -0.000007991 0.000017362 -0.000024332 43 1 0.000135184 -0.000058888 0.000057657 44 1 -0.000712857 -0.000232296 0.000002727 45 1 0.000015996 0.000009144 0.000015570 46 6 -0.000308815 -0.000602670 -0.000090452 47 1 0.000010419 0.000003543 -0.000016771 48 1 0.000007985 0.000008323 -0.000000425 49 6 -0.000196878 -0.000162547 0.000038179 50 6 -0.000280900 0.000318638 0.000227892 51 1 -0.000023187 -0.000022541 -0.000010516 52 1 -0.000005189 0.000032410 0.000011383 53 1 0.000015683 -0.000006998 0.000007883 54 6 -0.000068059 -0.000161466 -0.000010919 55 1 0.000006873 -0.000002806 -0.000009708 56 6 0.000012724 0.000056964 0.000007833 57 1 0.000001245 -0.000000700 0.000000629 58 1 0.000001366 0.000000244 0.000000201 59 17 0.000355176 0.000184869 0.000058344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836061 RMS 0.000384262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14754 NET REACTION COORDINATE UP TO THIS POINT = 16.63627 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.068135 0.121298 -0.223233 2 6 0 -2.552332 0.827466 -0.118915 3 6 0 -1.864105 -0.085599 0.767982 4 6 0 -1.505265 -1.400551 0.240092 5 6 0 -2.898771 -2.129760 0.128357 6 6 0 -3.858951 -1.316013 -0.713770 7 1 0 -2.183185 0.681551 -1.139385 8 1 0 -1.077403 -1.337645 -0.762483 9 1 0 -0.844090 -1.961150 0.902819 10 1 0 -2.700632 -3.106575 -0.319093 11 1 0 -3.296863 -2.316033 1.129762 12 1 0 -3.502086 -1.289707 -1.750571 13 6 0 -4.840348 0.908559 -1.284570 14 1 0 -4.276647 1.008567 -2.214695 15 1 0 -5.758555 0.358367 -1.509957 16 1 0 -5.138911 1.901275 -0.943852 17 6 0 -4.819990 0.183938 1.104829 18 1 0 -4.862011 1.203695 1.495876 19 1 0 -5.850572 -0.142299 0.939564 20 1 0 -4.399757 -0.462531 1.878114 21 6 0 -1.714341 0.149115 2.211491 22 1 0 -0.704592 0.573287 2.338587 23 1 0 -2.417706 0.872257 2.622515 24 1 0 -1.727250 -0.783524 2.779095 25 6 0 -2.556314 2.318632 0.228612 26 1 0 -3.488762 2.764021 -0.121074 27 1 0 -2.540394 2.477797 1.309671 28 6 0 -1.399391 3.089557 -0.440924 29 1 0 -1.450330 2.925201 -1.522576 30 1 0 -1.606053 4.156483 -0.287192 31 6 0 0.905779 2.264955 -0.791906 32 1 0 0.558890 2.021110 -1.797782 33 6 0 -0.000053 2.798822 0.049089 34 6 0 0.319264 3.279735 1.438456 35 1 0 -0.445176 2.982788 2.161786 36 1 0 1.280761 2.921115 1.804376 37 1 0 0.346249 4.373468 1.463059 38 6 0 2.358756 1.982120 -0.562195 39 1 0 2.672844 2.246342 0.450559 40 7 0 -6.410392 -3.658008 -0.819696 41 1 0 -6.085453 -4.336035 -1.500996 42 1 0 -6.595578 -4.173268 0.034338 43 1 0 -7.308665 -3.325246 -1.153912 44 1 0 -4.827686 -1.837648 -0.730921 45 1 0 2.943519 2.612720 -1.243526 46 6 0 2.684357 0.501528 -0.831930 47 1 0 2.069325 -0.116197 -0.168129 48 1 0 2.376950 0.260684 -1.859411 49 6 0 4.133250 0.116012 -0.660777 50 6 0 5.091967 0.698208 -1.659407 51 1 0 5.213040 1.776974 -1.512078 52 1 0 6.083817 0.249561 -1.611826 53 1 0 4.712842 0.558148 -2.677195 54 6 0 4.468363 -0.726476 0.329176 55 1 0 3.676782 -1.095977 0.978739 56 6 0 5.815693 -1.269669 0.639925 57 1 0 6.082630 -1.113499 1.685923 58 1 0 6.605964 -0.864359 0.012203 59 17 0 5.837701 -3.067483 0.403785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3071850 0.0948658 0.0793054 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1972.9155094344 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000002 0.000017 -0.000034 Rot= 1.000000 -0.000006 -0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96859839 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11259881D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87245030D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308103 0.000166334 -0.000169134 2 6 -0.000082455 0.000012523 0.000101002 3 6 0.000428568 0.000307587 -0.000290250 4 6 0.000563490 0.000295926 -0.000452249 5 6 0.000422766 0.000314858 0.000117791 6 6 -0.000221089 -0.000169525 0.000098564 7 1 -0.000134778 0.000006555 0.000088797 8 1 -0.000001681 -0.000000474 -0.000032344 9 1 0.000028520 0.000008735 -0.000008319 10 1 0.000017417 -0.000008455 0.000007122 11 1 0.000014715 -0.000003150 0.000037513 12 1 0.000074166 0.000043564 -0.000053119 13 6 -0.000115761 0.000150374 0.000148192 14 1 0.000243248 0.000070652 -0.000356475 15 1 -0.000035592 -0.000044575 0.000082339 16 1 0.000157681 -0.000225231 -0.000140677 17 6 -0.000018432 -0.000013369 -0.000434370 18 1 -0.000055555 0.000148586 0.000048126 19 1 0.000261179 0.000136032 0.000079533 20 1 0.000010099 -0.000001888 0.000065319 21 6 0.000899413 0.000709311 -0.000320859 22 1 -0.000022730 0.000066626 -0.000001119 23 1 0.000257009 -0.000188912 -0.000130573 24 1 0.000136202 -0.000266701 0.000150890 25 6 -0.000238266 0.000044674 0.000186483 26 1 -0.000004182 0.000029694 -0.000000898 27 1 0.000001118 0.000001161 0.000001443 28 6 -0.000379567 0.000111468 0.000118920 29 1 -0.000006921 0.000025892 0.000012847 30 1 -0.000014052 0.000019007 0.000005885 31 6 -0.000628563 -0.000657396 0.000209181 32 1 -0.000020499 -0.000022173 0.000016146 33 6 -0.000371394 -0.000227576 0.000030459 34 6 0.000132933 -0.000961640 -0.000686935 35 1 -0.001000927 -0.000222848 0.000870402 36 1 0.000321412 -0.000145011 0.000043098 37 1 0.000076288 0.001088844 -0.000130781 38 6 -0.000638708 -0.000716939 0.000282304 39 1 -0.000018384 -0.000028985 0.000015203 40 7 -0.000133795 0.000386237 0.000024855 41 1 -0.000012616 0.000039371 0.000019264 42 1 -0.000003470 0.000005914 0.000020779 43 1 -0.000031795 0.000020879 -0.000004738 44 1 0.000360343 0.000079412 0.000078235 45 1 -0.000027601 -0.000029387 0.000029813 46 6 -0.000303574 -0.000529322 -0.000079836 47 1 0.000010605 -0.000011148 -0.000026755 48 1 -0.000002698 0.000000352 0.000010988 49 6 -0.000198057 -0.000148118 0.000032336 50 6 -0.000244007 0.000263145 0.000203913 51 1 -0.000035999 -0.000027734 -0.000005244 52 1 -0.000048723 0.000042347 0.000016022 53 1 0.000015889 0.000003397 0.000025385 54 6 -0.000073898 -0.000157193 -0.000017313 55 1 0.000004106 -0.000011692 -0.000009907 56 6 0.000001981 0.000048736 0.000010192 57 1 -0.000004242 0.000001688 -0.000000066 58 1 -0.000005267 0.000002249 0.000000300 59 17 0.000388029 0.000167313 0.000062320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088844 RMS 0.000259535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14622 NET REACTION COORDINATE UP TO THIS POINT = 16.78249 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.066244 0.121783 -0.224349 2 6 0 -2.554324 0.828345 -0.118646 3 6 0 -1.860725 -0.083819 0.766300 4 6 0 -1.501561 -1.398144 0.236971 5 6 0 -2.895419 -2.127786 0.129201 6 6 0 -3.857218 -1.316269 -0.713309 7 1 0 -2.187124 0.683730 -1.139175 8 1 0 -1.076900 -1.335129 -0.766980 9 1 0 -0.838210 -1.958401 0.897865 10 1 0 -2.697318 -3.105395 -0.316681 11 1 0 -3.291769 -2.312500 1.131680 12 1 0 -3.499866 -1.290190 -1.750228 13 6 0 -4.839028 0.908240 -1.286157 14 1 0 -4.274177 1.009761 -2.216709 15 1 0 -5.756212 0.355785 -1.510983 16 1 0 -5.138225 1.900290 -0.946852 17 6 0 -4.818675 0.185463 1.103207 18 1 0 -4.860385 1.205894 1.491684 19 1 0 -5.848804 -0.139365 0.939714 20 1 0 -4.398498 -0.459563 1.878325 21 6 0 -1.706301 0.151542 2.209167 22 1 0 -0.699344 0.584146 2.331808 23 1 0 -2.412447 0.869669 2.622740 24 1 0 -1.708284 -0.782210 2.777672 25 6 0 -2.558451 2.319366 0.229889 26 1 0 -3.491235 2.765094 -0.118818 27 1 0 -2.541726 2.477771 1.311038 28 6 0 -1.401920 3.090399 -0.439759 29 1 0 -1.453495 2.927536 -1.521525 30 1 0 -1.607209 4.157354 -0.284550 31 6 0 0.901381 2.259968 -0.790343 32 1 0 0.554357 2.016265 -1.796142 33 6 0 -0.003402 2.796418 0.050057 34 6 0 0.316908 3.278115 1.438852 35 1 0 -0.456725 2.994662 2.164162 36 1 0 1.274690 2.910509 1.808518 37 1 0 0.356887 4.375195 1.456775 38 6 0 2.354089 1.976826 -0.560022 39 1 0 2.667186 2.239355 0.453488 40 7 0 -6.411305 -3.655503 -0.819121 41 1 0 -6.087246 -4.333416 -1.500707 42 1 0 -6.596845 -4.170810 0.034868 43 1 0 -7.309200 -3.321445 -1.152952 44 1 0 -4.824618 -1.838707 -0.728322 45 1 0 2.938801 2.609409 -1.239452 46 6 0 2.682112 0.497496 -0.832438 47 1 0 2.067798 -0.122798 -0.170425 48 1 0 2.376062 0.258086 -1.860621 49 6 0 4.131686 0.114826 -0.660550 50 6 0 5.089931 0.699955 -1.657863 51 1 0 5.207196 1.779037 -1.510586 52 1 0 6.083042 0.254667 -1.608589 53 1 0 4.712925 0.558488 -2.676171 54 6 0 4.467768 -0.727686 0.329022 55 1 0 3.676413 -1.099249 0.977688 56 6 0 5.815667 -1.269301 0.640030 57 1 0 6.082375 -1.112844 1.686043 58 1 0 6.605597 -0.863405 0.012268 59 17 0 5.838799 -3.067058 0.403954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3075460 0.0949009 0.0793456 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1973.3881879939 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000057 0.000118 -0.000004 Rot= 1.000000 0.000004 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96870019 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11245453D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87229375D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137384 0.000234867 0.000082749 2 6 0.000171178 -0.000058630 0.000401721 3 6 0.000428638 0.000279526 -0.000386899 4 6 0.000495064 0.000386261 -0.000380190 5 6 0.000506247 0.000223468 0.000125088 6 6 0.000495270 0.000227192 0.000061363 7 1 0.000312415 0.000021445 -0.000353970 8 1 -0.000013691 0.000026205 -0.000004251 9 1 0.000008885 0.000025065 -0.000038198 10 1 0.000008875 0.000003545 0.000024763 11 1 0.000021477 0.000023400 -0.000013562 12 1 -0.000097364 -0.000079545 0.000053707 13 6 0.000302472 -0.000508376 -0.000603041 14 1 -0.000169477 -0.000164554 0.000182047 15 1 0.000040920 0.000158379 -0.000061665 16 1 -0.000073144 0.000234479 0.000157053 17 6 0.000527125 0.000070184 -0.000058590 18 1 -0.000020866 0.000324747 0.000248445 19 1 -0.000375158 -0.000201727 -0.000124240 20 1 -0.000043125 0.000139176 -0.000147939 21 6 0.001339924 -0.000222897 -0.000085285 22 1 -0.000108169 0.000025219 -0.000070102 23 1 -0.000066909 0.000000408 0.000075870 24 1 0.000008096 0.000536407 -0.000326113 25 6 -0.000412511 0.000050598 0.000108231 26 1 0.000028228 -0.000030648 0.000035344 27 1 -0.000015253 0.000004293 0.000005835 28 6 -0.000394140 0.000026532 0.000178951 29 1 -0.000009181 -0.000008073 -0.000027667 30 1 0.000005893 0.000020831 0.000027825 31 6 -0.000566443 -0.000672413 0.000213086 32 1 -0.000023467 -0.000017461 -0.000017099 33 6 -0.000537421 -0.000238535 0.000174194 34 6 -0.000930137 0.000675918 0.000881461 35 1 0.001028346 0.000392662 -0.000949491 36 1 -0.000373970 0.000054846 0.000030764 37 1 0.000025459 -0.001191248 0.000050134 38 6 -0.000619139 -0.000695548 0.000323882 39 1 -0.000012686 -0.000017010 0.000015111 40 7 -0.000153922 0.000459284 0.000175521 41 1 0.000025242 -0.000060432 -0.000065311 42 1 0.000004758 0.000021673 -0.000031484 43 1 -0.000051022 0.000027530 -0.000012204 44 1 -0.000098331 -0.000071767 -0.000073179 45 1 0.000010689 0.000015427 0.000003978 46 6 -0.000295630 -0.000551206 -0.000086459 47 1 -0.000002821 -0.000017202 -0.000010192 48 1 0.000001660 -0.000006686 -0.000009176 49 6 -0.000210318 -0.000170687 0.000023656 50 6 -0.000309795 0.000234866 0.000216643 51 1 -0.000021405 0.000038597 0.000008313 52 1 0.000046202 0.000005945 0.000016424 53 1 -0.000007612 -0.000008611 -0.000015746 54 6 -0.000093550 -0.000173453 -0.000022256 55 1 0.000002457 -0.000009673 -0.000008125 56 6 -0.000017107 0.000044182 0.000013717 57 1 -0.000000424 0.000002271 0.000000959 58 1 -0.000000310 0.000003992 0.000000487 59 17 0.000416363 0.000156967 0.000065115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001339924 RMS 0.000296163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14833 NET REACTION COORDINATE UP TO THIS POINT = 16.93081 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.065750 0.123181 -0.224709 2 6 0 -2.552230 0.829199 -0.118821 3 6 0 -1.856510 -0.082173 0.764297 4 6 0 -1.497515 -1.395665 0.233756 5 6 0 -2.891760 -2.125384 0.129917 6 6 0 -3.855439 -1.315348 -0.712158 7 1 0 -2.182311 0.687190 -1.139998 8 1 0 -1.076160 -1.332234 -0.771509 9 1 0 -0.832095 -1.955934 0.892412 10 1 0 -2.694414 -3.103790 -0.314529 11 1 0 -3.286252 -2.308393 1.133418 12 1 0 -3.499958 -1.290864 -1.749574 13 6 0 -4.838307 0.906633 -1.288765 14 1 0 -4.272997 1.005290 -2.218225 15 1 0 -5.755403 0.355467 -1.514573 16 1 0 -5.138012 1.899469 -0.950861 17 6 0 -4.817880 0.187688 1.102606 18 1 0 -4.864488 1.209006 1.492807 19 1 0 -5.847499 -0.142825 0.938236 20 1 0 -4.395361 -0.454738 1.877705 21 6 0 -1.697877 0.153254 2.206706 22 1 0 -0.693368 0.592071 2.325450 23 1 0 -2.406846 0.867361 2.623304 24 1 0 -1.693956 -0.779085 2.774091 25 6 0 -2.560618 2.319472 0.231044 26 1 0 -3.494215 2.763396 -0.117150 27 1 0 -2.543923 2.477341 1.312306 28 6 0 -1.405046 3.091121 -0.438569 29 1 0 -1.457106 2.928825 -1.520476 30 1 0 -1.609049 4.158199 -0.282433 31 6 0 0.896537 2.254729 -0.788535 32 1 0 0.549186 2.010126 -1.794095 33 6 0 -0.006991 2.794975 0.050909 34 6 0 0.314222 3.277605 1.439264 35 1 0 -0.458504 2.996734 2.161561 36 1 0 1.269200 2.906150 1.811045 37 1 0 0.358104 4.371840 1.457758 38 6 0 2.349153 1.971450 -0.557712 39 1 0 2.661262 2.232369 0.456553 40 7 0 -6.412257 -3.652712 -0.818751 41 1 0 -6.089674 -4.331002 -1.500934 42 1 0 -6.597530 -4.167948 0.035255 43 1 0 -7.310168 -3.317425 -1.151643 44 1 0 -4.822411 -1.838966 -0.726783 45 1 0 2.933864 2.606290 -1.235277 46 6 0 2.679648 0.493222 -0.833002 47 1 0 2.065983 -0.129621 -0.172734 48 1 0 2.375088 0.255316 -1.861984 49 6 0 4.129918 0.113390 -0.660369 50 6 0 5.087714 0.701684 -1.656288 51 1 0 5.200866 1.781338 -1.509034 52 1 0 6.082559 0.260064 -1.605251 53 1 0 4.712860 0.558564 -2.675231 54 6 0 4.466965 -0.729124 0.328841 55 1 0 3.675838 -1.102716 0.976636 56 6 0 5.815492 -1.268974 0.640175 57 1 0 6.081982 -1.112176 1.686197 58 1 0 6.605069 -0.862406 0.012392 59 17 0 5.839977 -3.066671 0.404181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3079290 0.0949362 0.0793882 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1973.8801265068 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000008 0.000024 -0.000028 Rot= 1.000000 -0.000005 -0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96880404 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11512674D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87331149D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390972 -0.000036117 -0.000300944 2 6 -0.000419661 0.000178904 -0.000390633 3 6 0.000619963 0.000253327 -0.000141772 4 6 0.000456614 0.000287878 -0.000479749 5 6 0.000379000 0.000254639 0.000106543 6 6 0.000324097 -0.000022843 0.000176221 7 1 -0.000252584 -0.000013569 0.000252309 8 1 0.000007145 0.000001688 -0.000019124 9 1 0.000026980 0.000005800 -0.000008938 10 1 0.000008766 -0.000001256 0.000003125 11 1 0.000019800 0.000005198 0.000016389 12 1 0.000045893 0.000054456 -0.000012685 13 6 0.000288371 0.000080406 0.000086687 14 1 0.000168547 0.000064659 -0.000314103 15 1 -0.000191479 -0.000200620 0.000086880 16 1 0.000059298 0.000065314 -0.000063486 17 6 -0.000455833 0.000672361 0.000028936 18 1 0.000066073 -0.000606179 -0.000430296 19 1 0.000391672 0.000166814 0.000131832 20 1 0.000077848 -0.000164136 0.000182721 21 6 0.000895957 0.000755430 -0.000498538 22 1 -0.000023959 0.000014693 -0.000015502 23 1 0.000069406 -0.000046105 -0.000054146 24 1 0.000122891 -0.000444918 0.000262920 25 6 -0.000132917 0.000069957 0.000203149 26 1 -0.000047933 0.000021746 -0.000031719 27 1 -0.000003509 -0.000009615 -0.000009160 28 6 -0.000279961 0.000186531 0.000138488 29 1 -0.000010360 0.000027750 0.000018723 30 1 -0.000013281 0.000002672 0.000006481 31 6 -0.000581527 -0.000575802 0.000216629 32 1 -0.000007171 -0.000015234 0.000033892 33 6 -0.000344542 -0.000164644 0.000088818 34 6 0.000120175 -0.000571145 -0.000277424 35 1 -0.000560502 -0.000049325 0.000445455 36 1 0.000020810 -0.000008734 -0.000027389 37 1 0.000095484 0.000491230 -0.000068409 38 6 -0.000565354 -0.000646585 0.000262940 39 1 -0.000021998 -0.000034038 0.000000277 40 7 -0.000167179 0.000425585 -0.000013536 41 1 -0.000028247 0.000048015 0.000040800 42 1 -0.000008282 -0.000010718 0.000020968 43 1 0.000033784 -0.000011049 0.000017613 44 1 -0.000039491 -0.000037328 0.000082072 45 1 -0.000031412 -0.000034739 0.000040380 46 6 -0.000299635 -0.000490758 -0.000068117 47 1 0.000009087 -0.000010482 -0.000026600 48 1 -0.000003141 0.000000585 0.000005015 49 6 -0.000205748 -0.000163492 0.000020030 50 6 -0.000230869 0.000238423 0.000199665 51 1 -0.000031205 -0.000047895 -0.000007283 52 1 -0.000064676 0.000044382 0.000012719 53 1 0.000011534 0.000004454 0.000019820 54 6 -0.000103299 -0.000179129 -0.000022915 55 1 0.000006505 -0.000012195 -0.000013352 56 6 -0.000027059 0.000040156 0.000016505 57 1 -0.000004806 0.000001396 0.000000316 58 1 -0.000005972 0.000002540 0.000001546 59 17 0.000446919 0.000141662 0.000068958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895957 RMS 0.000237057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14736 NET REACTION COORDINATE UP TO THIS POINT = 17.07818 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.063847 0.122901 -0.225530 2 6 0 -2.555246 0.830236 -0.119567 3 6 0 -1.852588 -0.079963 0.762042 4 6 0 -1.493564 -1.393013 0.230315 5 6 0 -2.887944 -2.123598 0.130844 6 6 0 -3.852840 -1.315605 -0.711355 7 1 0 -2.186631 0.689370 -1.140711 8 1 0 -1.075500 -1.329591 -0.776304 9 1 0 -0.825832 -1.952791 0.887040 10 1 0 -2.690678 -3.102771 -0.311967 11 1 0 -3.280582 -2.304740 1.135387 12 1 0 -3.498140 -1.291872 -1.749063 13 6 0 -4.836472 0.905982 -1.290020 14 1 0 -4.271219 1.005615 -2.220329 15 1 0 -5.753104 0.352536 -1.514451 16 1 0 -5.137151 1.898991 -0.953432 17 6 0 -4.817282 0.188547 1.101710 18 1 0 -4.861687 1.209565 1.486484 19 1 0 -5.846236 -0.140717 0.939379 20 1 0 -4.394454 -0.452823 1.878579 21 6 0 -1.690152 0.155981 2.203879 22 1 0 -0.688596 0.602045 2.319009 23 1 0 -2.402331 0.865229 2.623109 24 1 0 -1.676161 -0.777857 2.771914 25 6 0 -2.563049 2.320341 0.231843 26 1 0 -3.496842 2.764773 -0.115744 27 1 0 -2.546021 2.476926 1.313246 28 6 0 -1.407442 3.092360 -0.437189 29 1 0 -1.459940 2.931848 -1.519271 30 1 0 -1.610331 4.159332 -0.279265 31 6 0 0.892100 2.249908 -0.786667 32 1 0 0.544539 2.005251 -1.792060 33 6 0 -0.010169 2.793255 0.052096 34 6 0 0.312346 3.276602 1.439812 35 1 0 -0.466387 3.006212 2.162585 36 1 0 1.263718 2.898375 1.814324 37 1 0 0.366548 4.371919 1.454145 38 6 0 2.344461 1.966084 -0.555417 39 1 0 2.655759 2.225198 0.459541 40 7 0 -6.413236 -3.649713 -0.818181 41 1 0 -6.091905 -4.328041 -1.500853 42 1 0 -6.598621 -4.165371 0.035648 43 1 0 -7.310891 -3.313188 -1.150380 44 1 0 -4.819780 -1.839807 -0.723979 45 1 0 2.929202 2.602840 -1.231070 46 6 0 2.677153 0.489067 -0.833520 47 1 0 2.064146 -0.136268 -0.175062 48 1 0 2.373945 0.252759 -1.863247 49 6 0 4.128064 0.111941 -0.660181 50 6 0 5.085437 0.703238 -1.654693 51 1 0 5.195411 1.782987 -1.507115 52 1 0 6.081241 0.264454 -1.602382 53 1 0 4.712489 0.559313 -2.674148 54 6 0 4.466048 -0.730670 0.328601 55 1 0 3.675150 -1.106375 0.975442 56 6 0 5.815207 -1.268695 0.640337 57 1 0 6.081317 -1.111548 1.686405 58 1 0 6.604432 -0.861342 0.012626 59 17 0 5.841321 -3.066324 0.404405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3082879 0.0949731 0.0794281 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1974.3657239010 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000038 0.000091 -0.000007 Rot= 1.000000 -0.000000 -0.000004 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96890136 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11730837D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87289745D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056951 0.000319827 0.000048287 2 6 0.000485280 -0.000159101 0.000367778 3 6 0.000159863 0.000375577 -0.000470272 4 6 0.000505298 0.000391053 -0.000383904 5 6 0.000516443 0.000269660 0.000093403 6 6 0.000031859 -0.000133144 0.000051750 7 1 0.000089146 0.000043377 -0.000116710 8 1 -0.000007256 0.000013230 -0.000027797 9 1 0.000039298 0.000018004 -0.000013107 10 1 0.000020027 -0.000006996 0.000009193 11 1 0.000017571 0.000011142 0.000028260 12 1 0.000021315 -0.000023404 -0.000029924 13 6 -0.000035908 -0.000341114 -0.000378270 14 1 -0.000072075 -0.000143605 0.000110347 15 1 0.000006269 0.000135230 -0.000056075 16 1 0.000025087 -0.000013957 0.000060575 17 6 0.000715107 -0.000426861 -0.000302696 18 1 -0.000094776 0.000679605 0.000427224 19 1 -0.000342953 -0.000145852 -0.000126802 20 1 -0.000062567 0.000178056 -0.000142828 21 6 0.001009027 -0.000275160 -0.000067601 22 1 0.000076454 0.000104182 -0.000027628 23 1 -0.000006396 -0.000049801 0.000014434 24 1 -0.000023572 0.000538753 -0.000328059 25 6 -0.000375784 0.000054237 0.000025349 26 1 0.000039878 -0.000011400 0.000033865 27 1 -0.000018664 0.000009658 0.000015699 28 6 -0.000353591 0.000073996 0.000190414 29 1 -0.000007216 0.000001427 -0.000013074 30 1 0.000002089 0.000022003 0.000023109 31 6 -0.000504693 -0.000571425 0.000212199 32 1 -0.000025004 -0.000024196 -0.000005816 33 6 -0.000412211 -0.000171737 0.000157104 34 6 -0.000556735 0.000236390 0.000395098 35 1 0.000411687 0.000187758 -0.000382605 36 1 -0.000115191 -0.000042670 0.000065348 37 1 0.000041352 -0.000426054 -0.000015220 38 6 -0.000547474 -0.000624496 0.000291743 39 1 -0.000017899 -0.000024013 0.000018752 40 7 -0.000150882 0.000373169 0.000090916 41 1 -0.000008033 0.000031690 0.000001511 42 1 -0.000006916 0.000040324 -0.000033171 43 1 -0.000000520 0.000004351 0.000013003 44 1 0.000100827 0.000002239 -0.000018541 45 1 -0.000003761 0.000005124 0.000010507 46 6 -0.000291190 -0.000491991 -0.000081114 47 1 -0.000005119 -0.000022893 -0.000012193 48 1 -0.000001867 -0.000006578 -0.000002430 49 6 -0.000220146 -0.000174861 0.000015379 50 6 -0.000323679 0.000165312 0.000197442 51 1 -0.000022405 0.000065921 0.000019124 52 1 0.000067103 -0.000007415 0.000018377 53 1 -0.000017313 -0.000005449 -0.000021791 54 6 -0.000116109 -0.000184605 -0.000030455 55 1 0.000000964 -0.000013636 -0.000009076 56 6 -0.000042259 0.000033439 0.000017090 57 1 -0.000003559 0.000002020 0.000000843 58 1 -0.000002786 0.000004182 0.000001591 59 17 0.000471511 0.000131478 0.000071443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009027 RMS 0.000230884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14871 NET REACTION COORDINATE UP TO THIS POINT = 17.22689 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.063150 0.124012 -0.226323 2 6 0 -2.552950 0.831379 -0.119520 3 6 0 -1.848942 -0.078059 0.759855 4 6 0 -1.489485 -1.390170 0.226748 5 6 0 -2.884004 -2.121247 0.131481 6 6 0 -3.851500 -1.315675 -0.710472 7 1 0 -2.184976 0.692665 -1.141109 8 1 0 -1.074678 -1.326508 -0.781208 9 1 0 -0.819497 -1.949561 0.881578 10 1 0 -2.687124 -3.101230 -0.309860 11 1 0 -3.274562 -2.300914 1.137215 12 1 0 -3.497316 -1.292692 -1.748565 13 6 0 -4.836818 0.903901 -1.292426 14 1 0 -4.271416 1.000435 -2.222263 15 1 0 -5.753649 0.351106 -1.516391 16 1 0 -5.136944 1.897491 -0.957765 17 6 0 -4.815663 0.190351 1.100658 18 1 0 -4.864944 1.212713 1.487106 19 1 0 -5.844319 -0.143108 0.937864 20 1 0 -4.391095 -0.448424 1.877994 21 6 0 -1.682009 0.157755 2.201260 22 1 0 -0.682582 0.610325 2.312831 23 1 0 -2.396912 0.863193 2.622916 24 1 0 -1.662784 -0.774419 2.768264 25 6 0 -2.565021 2.320802 0.232870 26 1 0 -3.499419 2.763553 -0.114685 27 1 0 -2.548496 2.477017 1.314393 28 6 0 -1.410251 3.093603 -0.435670 29 1 0 -1.463042 2.934185 -1.517949 30 1 0 -1.611829 4.160642 -0.276412 31 6 0 0.887353 2.244869 -0.784631 32 1 0 0.539437 1.999652 -1.789812 33 6 0 -0.013552 2.791854 0.053326 34 6 0 0.310183 3.276316 1.440446 35 1 0 -0.470930 3.012918 2.161706 36 1 0 1.258043 2.891582 1.817913 37 1 0 0.372443 4.370670 1.452525 38 6 0 2.339565 1.960647 -0.553017 39 1 0 2.650082 2.218076 0.462635 40 7 0 -6.414349 -3.646735 -0.817616 41 1 0 -6.092870 -4.324845 -1.500128 42 1 0 -6.599982 -4.162154 0.036201 43 1 0 -7.311755 -3.310192 -1.149914 44 1 0 -4.817733 -1.840793 -0.721762 45 1 0 2.924278 2.599546 -1.226849 46 6 0 2.674460 0.484751 -0.834070 47 1 0 2.062099 -0.143051 -0.177344 48 1 0 2.372586 0.250081 -1.864548 49 6 0 4.126008 0.110290 -0.660058 50 6 0 5.082972 0.704749 -1.653100 51 1 0 5.189360 1.784940 -1.505070 52 1 0 6.080285 0.269132 -1.599417 53 1 0 4.711921 0.559858 -2.673173 54 6 0 4.464943 -0.732363 0.328329 55 1 0 3.674292 -1.110140 0.974269 56 6 0 5.814794 -1.268381 0.640522 57 1 0 6.080486 -1.110846 1.686642 58 1 0 6.603652 -0.860135 0.012925 59 17 0 5.842859 -3.065922 0.404661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3086556 0.0950078 0.0794682 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1974.8317381042 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000001 0.000052 -0.000019 Rot= 1.000000 -0.000000 -0.000002 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96899704 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12019252D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87450472D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197778 -0.000146610 -0.000134521 2 6 -0.000683416 0.000242110 -0.000151816 3 6 0.000724438 0.000183983 -0.000197948 4 6 0.000385126 0.000255513 -0.000417025 5 6 0.000378741 0.000125402 0.000108623 6 6 0.000485820 0.000182692 0.000139968 7 1 0.000068881 -0.000037622 -0.000170418 8 1 0.000001247 0.000021681 0.000002619 9 1 0.000001501 0.000026975 -0.000056364 10 1 0.000011544 0.000009280 0.000021632 11 1 0.000034600 0.000015821 -0.000018595 12 1 -0.000063712 -0.000018792 0.000063227 13 6 0.000294601 -0.000193096 -0.000006484 14 1 0.000090578 0.000020070 -0.000250606 15 1 -0.000065206 -0.000084937 0.000077222 16 1 -0.000004400 0.000168182 0.000009504 17 6 -0.000339322 0.000557877 0.000120082 18 1 0.000073561 -0.000488829 -0.000306226 19 1 0.000251450 0.000076528 0.000092401 20 1 0.000051827 -0.000084077 0.000087863 21 6 0.000788440 0.000934796 -0.000522212 22 1 -0.000158046 -0.000072982 -0.000034334 23 1 0.000095229 -0.000060350 -0.000035514 24 1 0.000134945 -0.000491167 0.000270832 25 6 -0.000179633 0.000079903 0.000156659 26 1 -0.000049346 0.000014639 -0.000022231 27 1 -0.000006747 -0.000010326 -0.000018031 28 6 -0.000210531 0.000185224 0.000145561 29 1 -0.000014052 0.000024932 0.000016246 30 1 -0.000012422 -0.000003227 0.000013038 31 6 -0.000509010 -0.000491096 0.000234306 32 1 -0.000020559 -0.000024020 0.000022320 33 6 -0.000310392 -0.000117230 0.000116173 34 6 -0.000017271 -0.000109103 0.000096104 35 1 -0.000080620 0.000092356 0.000022656 36 1 -0.000176077 0.000049676 -0.000031266 37 1 0.000065067 -0.000086233 -0.000017091 38 6 -0.000499605 -0.000576257 0.000246139 39 1 -0.000026745 -0.000036679 0.000013446 40 7 -0.000081517 0.000487553 0.000199931 41 1 0.000047077 -0.000096891 -0.000098986 42 1 0.000003291 -0.000010500 0.000019492 43 1 -0.000131410 0.000069883 -0.000047357 44 1 -0.000007200 -0.000047329 0.000012977 45 1 -0.000028790 -0.000028036 0.000036610 46 6 -0.000287399 -0.000444678 -0.000057168 47 1 -0.000001120 -0.000022793 -0.000022216 48 1 -0.000005899 -0.000006802 -0.000002565 49 6 -0.000210934 -0.000173402 0.000011176 50 6 -0.000238267 0.000184572 0.000182699 51 1 -0.000029541 -0.000027844 0.000001437 52 1 -0.000046923 0.000033488 0.000012521 53 1 0.000000410 0.000004380 0.000010066 54 6 -0.000120663 -0.000189870 -0.000030270 55 1 0.000000569 -0.000018167 -0.000010986 56 6 -0.000051315 0.000030167 0.000019996 57 1 -0.000006303 0.000003081 0.000001235 58 1 -0.000006981 0.000005673 0.000002370 59 17 0.000494652 0.000112512 0.000073099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934796 RMS 0.000213987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14881 NET REACTION COORDINATE UP TO THIS POINT = 17.37569 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.061404 0.123726 -0.226514 2 6 0 -2.556417 0.832440 -0.121091 3 6 0 -1.844649 -0.075629 0.756930 4 6 0 -1.485255 -1.387372 0.223100 5 6 0 -2.879703 -2.119588 0.132379 6 6 0 -3.848472 -1.315543 -0.709222 7 1 0 -2.186443 0.695464 -1.143299 8 1 0 -1.074002 -1.323586 -0.786210 9 1 0 -0.812781 -1.946104 0.875664 10 1 0 -2.682910 -3.100219 -0.307506 11 1 0 -3.268277 -2.297567 1.139100 12 1 0 -3.496356 -1.293976 -1.747775 13 6 0 -4.834868 0.902524 -1.293575 14 1 0 -4.269958 0.998771 -2.224298 15 1 0 -5.751522 0.349052 -1.516199 16 1 0 -5.135459 1.896719 -0.960084 17 6 0 -4.815180 0.190912 1.100418 18 1 0 -4.863958 1.213023 1.483721 19 1 0 -5.842983 -0.143390 0.938988 20 1 0 -4.389598 -0.446494 1.878807 21 6 0 -1.675155 0.160842 2.197861 22 1 0 -0.678859 0.618872 2.306843 23 1 0 -2.392563 0.861666 2.622297 24 1 0 -1.646906 -0.773257 2.765025 25 6 0 -2.567877 2.321681 0.233233 26 1 0 -3.502227 2.765319 -0.113817 27 1 0 -2.551214 2.476368 1.314917 28 6 0 -1.412569 3.094940 -0.434128 29 1 0 -1.465567 2.937567 -1.516638 30 1 0 -1.613172 4.161809 -0.272903 31 6 0 0.882954 2.240187 -0.782530 32 1 0 0.534633 1.994537 -1.787445 33 6 0 -0.016541 2.790597 0.054683 34 6 0 0.308583 3.275906 1.441150 35 1 0 -0.476021 3.020607 2.161699 36 1 0 1.252842 2.885945 1.821142 37 1 0 0.378782 4.369575 1.450685 38 6 0 2.334910 1.955270 -0.550559 39 1 0 2.644573 2.210744 0.465871 40 7 0 -6.415177 -3.643426 -0.817060 41 1 0 -6.096259 -4.321817 -1.501317 42 1 0 -6.600310 -4.159752 0.036422 43 1 0 -7.312798 -3.304231 -1.147628 44 1 0 -4.814079 -1.842042 -0.719256 45 1 0 2.919779 2.596107 -1.222401 46 6 0 2.671758 0.480520 -0.834584 47 1 0 2.059967 -0.149729 -0.179691 48 1 0 2.371187 0.247576 -1.865829 49 6 0 4.123896 0.108563 -0.659919 50 6 0 5.080468 0.706076 -1.651498 51 1 0 5.184062 1.786314 -1.502743 52 1 0 6.078647 0.272923 -1.596898 53 1 0 4.711048 0.560880 -2.672075 54 6 0 4.463732 -0.734243 0.328006 55 1 0 3.673304 -1.114172 0.972966 56 6 0 5.814279 -1.268196 0.640722 57 1 0 6.079432 -1.110240 1.686920 58 1 0 6.602756 -0.858928 0.013311 59 17 0 5.844523 -3.065657 0.404911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3090190 0.0950453 0.0795079 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1975.3256181734 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000026 0.000068 -0.000006 Rot= 1.000000 -0.000006 -0.000003 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96908684 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12212620D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87367725D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017906 0.000296084 -0.000116372 2 6 0.000881560 -0.000199069 -0.000019065 3 6 -0.000073265 0.000474828 -0.000432828 4 6 0.000503772 0.000409730 -0.000406958 5 6 0.000483131 0.000289588 0.000065198 6 6 0.000012939 -0.000307375 0.000082783 7 1 -0.000227202 0.000084768 0.000344693 8 1 0.000005270 0.000000481 -0.000058434 9 1 0.000080702 0.000000470 0.000027115 10 1 0.000029078 0.000004937 -0.000000200 11 1 0.000033088 0.000021485 0.000032280 12 1 0.000100733 0.000035754 -0.000066997 13 6 -0.000077374 -0.000156425 -0.000188784 14 1 -0.000001501 -0.000091091 0.000056723 15 1 -0.000159069 -0.000027652 -0.000047431 16 1 0.000049361 -0.000044241 -0.000017261 17 6 0.000437846 -0.000153259 -0.000168224 18 1 -0.000049646 0.000280716 0.000137265 19 1 -0.000161070 -0.000061004 -0.000064312 20 1 -0.000009760 0.000062360 -0.000038218 21 6 0.000782561 -0.000557474 -0.000060106 22 1 0.000322582 0.000208523 -0.000002973 23 1 -0.000075577 0.000001821 0.000007440 24 1 -0.000048686 0.000610480 -0.000348641 25 6 -0.000278620 0.000080831 -0.000026978 26 1 0.000036550 -0.000031362 0.000026318 27 1 -0.000030893 0.000006038 0.000024039 28 6 -0.000327987 0.000106671 0.000194493 29 1 -0.000011057 0.000000920 -0.000008391 30 1 -0.000002228 0.000021556 0.000021794 31 6 -0.000439787 -0.000497535 0.000196713 32 1 -0.000023350 -0.000025453 0.000012839 33 6 -0.000346166 -0.000135429 0.000168488 34 6 -0.000304445 -0.000053366 0.000079537 35 1 -0.000005476 0.000059740 -0.000026168 36 1 0.000041495 -0.000101407 0.000066903 37 1 0.000068681 0.000080306 -0.000044823 38 6 -0.000475863 -0.000546259 0.000276625 39 1 -0.000025200 -0.000036312 0.000005462 40 7 -0.000259782 0.000283676 -0.000200574 41 1 -0.000119486 0.000233954 0.000205254 42 1 -0.000029003 0.000039472 -0.000041890 43 1 0.000250100 -0.000112156 0.000114293 44 1 -0.000008719 0.000002942 0.000037842 45 1 -0.000018040 -0.000009411 0.000022036 46 6 -0.000283483 -0.000437197 -0.000065529 47 1 -0.000004976 -0.000025956 -0.000017059 48 1 -0.000004799 -0.000006851 0.000001015 49 6 -0.000221723 -0.000177150 0.000009755 50 6 -0.000305914 0.000126604 0.000175912 51 1 -0.000024487 0.000045981 0.000019568 52 1 0.000043884 -0.000001372 0.000016928 53 1 -0.000016777 -0.000000241 -0.000014788 54 6 -0.000135816 -0.000194779 -0.000033221 55 1 0.000001870 -0.000017164 -0.000012171 56 6 -0.000062838 0.000022942 0.000020015 57 1 -0.000006205 0.000001619 0.000000836 58 1 -0.000005531 0.000004410 0.000002862 59 17 0.000514502 0.000107302 0.000075375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881560 RMS 0.000205873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14963 NET REACTION COORDINATE UP TO THIS POINT = 17.52532 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.061448 0.123968 -0.227701 2 6 0 -2.552607 0.833795 -0.120947 3 6 0 -1.841591 -0.073519 0.754766 4 6 0 -1.481280 -1.384268 0.219281 5 6 0 -2.875634 -2.117294 0.132957 6 6 0 -3.847213 -1.316200 -0.708590 7 1 0 -2.187272 0.698421 -1.143062 8 1 0 -1.073155 -1.320197 -0.791389 9 1 0 -0.806178 -1.942272 0.870078 10 1 0 -2.679007 -3.098777 -0.305134 11 1 0 -3.261772 -2.293296 1.141014 12 1 0 -3.495045 -1.294865 -1.747436 13 6 0 -4.836418 0.900284 -1.295501 14 1 0 -4.271720 0.993800 -2.226428 15 1 0 -5.753708 0.345966 -1.516356 16 1 0 -5.136414 1.895326 -0.964473 17 6 0 -4.813820 0.192136 1.099328 18 1 0 -4.864723 1.215198 1.480806 19 1 0 -5.841536 -0.144328 0.938501 20 1 0 -4.386670 -0.443000 1.878532 21 6 0 -1.667135 0.162405 2.195330 22 1 0 -0.672301 0.627482 2.300573 23 1 0 -2.387545 0.859720 2.621720 24 1 0 -1.634536 -0.769357 2.761501 25 6 0 -2.569258 2.322230 0.234029 26 1 0 -3.504402 2.763211 -0.113595 27 1 0 -2.554020 2.476640 1.315859 28 6 0 -1.415075 3.096581 -0.432540 29 1 0 -1.468357 2.940366 -1.515258 30 1 0 -1.614554 4.163451 -0.269799 31 6 0 0.878535 2.235603 -0.780419 32 1 0 0.529643 1.989124 -1.784966 33 6 0 -0.019634 2.789473 0.056049 34 6 0 0.306796 3.275880 1.441849 35 1 0 -0.482728 3.030595 2.161324 36 1 0 1.246744 2.876912 1.825543 37 1 0 0.388367 4.369666 1.447690 38 6 0 2.330302 1.950113 -0.548088 39 1 0 2.639076 2.203567 0.469121 40 7 0 -6.416435 -3.640276 -0.816455 41 1 0 -6.095985 -4.318194 -1.499133 42 1 0 -6.602556 -4.156001 0.037049 43 1 0 -7.313300 -3.302773 -1.148191 44 1 0 -4.812700 -1.843159 -0.716599 45 1 0 2.915232 2.592997 -1.217975 46 6 0 2.669059 0.476456 -0.835133 47 1 0 2.057794 -0.156293 -0.182115 48 1 0 2.369751 0.245230 -1.867123 49 6 0 4.121734 0.106854 -0.659820 50 6 0 5.077912 0.707353 -1.649954 51 1 0 5.178346 1.787898 -1.500434 52 1 0 6.077350 0.276942 -1.594269 53 1 0 4.710080 0.561699 -2.671081 54 6 0 4.462413 -0.736073 0.327680 55 1 0 3.672199 -1.118199 0.971612 56 6 0 5.813648 -1.267931 0.640965 57 1 0 6.078204 -1.109562 1.687256 58 1 0 6.601768 -0.857608 0.013795 59 17 0 5.846196 -3.065285 0.405215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3093638 0.0950771 0.0795439 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1975.7446353267 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000021 0.000060 -0.000019 Rot= 1.000000 0.000005 -0.000003 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96916917 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12507375D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87715572D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325163 -0.000152325 0.000037135 2 6 -0.001369677 0.000430856 0.000160319 3 6 0.000982700 0.000016238 -0.000190394 4 6 0.000327343 0.000223247 -0.000413310 5 6 0.000428067 0.000126382 0.000080928 6 6 0.000404577 0.000108020 0.000100725 7 1 0.000343348 -0.000114979 -0.000641091 8 1 -0.000007578 0.000028929 0.000040640 9 1 -0.000039542 0.000036235 -0.000079025 10 1 -0.000007426 -0.000016306 0.000012334 11 1 -0.000000563 -0.000015838 0.000000622 12 1 -0.000096196 -0.000054693 0.000065616 13 6 0.000142589 -0.000326249 -0.000150714 14 1 -0.000033523 -0.000032884 -0.000108998 15 1 0.000216052 0.000133180 0.000085401 16 1 0.000006023 0.000034693 0.000026773 17 6 0.000006297 0.000057937 -0.000088144 18 1 -0.000024685 0.000055275 0.000078459 19 1 0.000111541 0.000013561 0.000049809 20 1 0.000006672 0.000015495 0.000016261 21 6 0.000736246 0.001371744 -0.000600052 22 1 -0.000447050 -0.000233627 -0.000048550 23 1 0.000176132 -0.000089430 -0.000035633 24 1 0.000187156 -0.000704187 0.000382277 25 6 -0.000213189 0.000036094 0.000166020 26 1 -0.000066521 0.000061459 -0.000044228 27 1 0.000014490 -0.000004310 -0.000033881 28 6 -0.000126711 0.000216686 0.000130081 29 1 -0.000002030 0.000037858 0.000021018 30 1 -0.000007191 -0.000007430 0.000008269 31 6 -0.000505404 -0.000434974 0.000251171 32 1 -0.000003067 -0.000006824 0.000022873 33 6 -0.000253145 -0.000073215 0.000084996 34 6 -0.000051360 0.000162735 0.000397181 35 1 0.000275704 0.000188065 -0.000260750 36 1 -0.000398609 0.000157229 -0.000074153 37 1 0.000037400 -0.000497673 0.000026792 38 6 -0.000474570 -0.000555816 0.000259851 39 1 -0.000018811 -0.000024274 0.000007845 40 7 0.000049917 0.000550174 0.000491447 41 1 0.000158817 -0.000289472 -0.000307434 42 1 0.000023047 -0.000011260 0.000051500 43 1 -0.000387794 0.000199868 -0.000156138 44 1 0.000095205 -0.000049507 -0.000029419 45 1 -0.000013737 -0.000012709 0.000031974 46 6 -0.000293105 -0.000427899 -0.000055387 47 1 0.000003133 -0.000004382 -0.000021425 48 1 -0.000003556 0.000001798 -0.000001865 49 6 -0.000223873 -0.000187816 0.000009412 50 6 -0.000242232 0.000162608 0.000173772 51 1 -0.000021104 -0.000025900 -0.000000416 52 1 -0.000035922 0.000026833 0.000006095 53 1 0.000001263 0.000002713 0.000007430 54 6 -0.000143733 -0.000209861 -0.000036703 55 1 0.000001642 -0.000009598 -0.000011213 56 6 -0.000071139 0.000022493 0.000024951 57 1 -0.000006003 0.000001944 0.000001657 58 1 -0.000005176 0.000004813 0.000002505 59 17 0.000533698 0.000088278 0.000074779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371744 RMS 0.000266085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14922 NET REACTION COORDINATE UP TO THIS POINT = 17.67455 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.058507 0.124291 -0.227599 2 6 0 -2.558507 0.834692 -0.122613 3 6 0 -1.837535 -0.071217 0.751809 4 6 0 -1.477329 -1.381559 0.215738 5 6 0 -2.871404 -2.116021 0.133636 6 6 0 -3.844573 -1.316725 -0.707352 7 1 0 -2.187842 0.701113 -1.145995 8 1 0 -1.072700 -1.317017 -0.796203 9 1 0 -0.799579 -1.938725 0.864063 10 1 0 -2.674456 -3.098011 -0.303282 11 1 0 -3.255546 -2.290993 1.142688 12 1 0 -3.494389 -1.296842 -1.746700 13 6 0 -4.834068 0.898429 -1.296712 14 1 0 -4.270767 0.989678 -2.228382 15 1 0 -5.751230 0.345516 -1.515731 16 1 0 -5.133250 1.893995 -0.967464 17 6 0 -4.812030 0.192820 1.099271 18 1 0 -4.866929 1.216397 1.481437 19 1 0 -5.838360 -0.147536 0.939322 20 1 0 -4.382931 -0.439823 1.879339 21 6 0 -1.661369 0.165665 2.191899 22 1 0 -0.669795 0.634728 2.294768 23 1 0 -2.383252 0.858564 2.621292 24 1 0 -1.619313 -0.768802 2.758464 25 6 0 -2.572544 2.323196 0.234159 26 1 0 -3.507127 2.766346 -0.113173 27 1 0 -2.557105 2.476221 1.316115 28 6 0 -1.417025 3.097840 -0.431014 29 1 0 -1.470525 2.944185 -1.513982 30 1 0 -1.615841 4.164437 -0.266007 31 6 0 0.874614 2.231491 -0.778358 32 1 0 0.525180 1.984210 -1.782493 33 6 0 -0.022138 2.788709 0.057340 34 6 0 0.305497 3.275865 1.442616 35 1 0 -0.486393 3.037821 2.160374 36 1 0 1.241272 2.872066 1.828985 37 1 0 0.394396 4.367807 1.446973 38 6 0 2.326054 1.945135 -0.545487 39 1 0 2.633478 2.196099 0.472807 40 7 0 -6.417397 -3.637209 -0.815797 41 1 0 -6.099053 -4.315592 -1.500257 42 1 0 -6.603645 -4.153232 0.037549 43 1 0 -7.314386 -3.296252 -1.146607 44 1 0 -4.808999 -1.845272 -0.714225 45 1 0 2.911463 2.590101 -1.212927 46 6 0 2.666489 0.472577 -0.835717 47 1 0 2.055584 -0.162647 -0.184743 48 1 0 2.368453 0.243262 -1.868522 49 6 0 4.119656 0.105092 -0.659735 50 6 0 5.075475 0.708608 -1.648387 51 1 0 5.172520 1.789396 -1.498179 52 1 0 6.076087 0.281114 -1.591528 53 1 0 4.709305 0.562396 -2.670044 54 6 0 4.461089 -0.738064 0.327284 55 1 0 3.671009 -1.122416 0.970081 56 6 0 5.812984 -1.267866 0.641199 57 1 0 6.076812 -1.109095 1.687619 58 1 0 6.600757 -0.856376 0.014361 59 17 0 5.847865 -3.065138 0.405413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3096798 0.0951148 0.0795809 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1976.2150011596 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000036 0.000053 0.000010 Rot= 1.000000 -0.000009 -0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96924774 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12677423D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87394416D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363832 0.000093706 -0.000222060 2 6 0.001544327 -0.000299347 -0.000573525 3 6 -0.000273231 0.000508189 -0.000379018 4 6 0.000561536 0.000480075 -0.000461839 5 6 0.000490485 0.000193293 0.000129330 6 6 0.000202943 0.000042671 0.000175364 7 1 -0.000404392 0.000166175 0.000783248 8 1 -0.000013107 -0.000011945 -0.000046982 9 1 0.000066041 -0.000029192 0.000055574 10 1 0.000037797 0.000014151 0.000007352 11 1 0.000032394 0.000026435 -0.000016119 12 1 0.000055693 0.000037566 -0.000022790 13 6 0.000061713 -0.000250073 0.000033584 14 1 0.000179357 -0.000007987 -0.000201092 15 1 -0.000447190 -0.000287505 -0.000057712 16 1 -0.000003370 0.000235149 0.000059141 17 6 -0.000053381 0.000398337 0.000165345 18 1 0.000100045 -0.000433031 -0.000328701 19 1 -0.000013125 -0.000015789 0.000002666 20 1 0.000048957 -0.000068754 0.000074836 21 6 0.000840781 -0.001019736 -0.000014148 22 1 0.000417427 0.000271903 0.000013525 23 1 -0.000203252 0.000109908 0.000051062 24 1 -0.000109197 0.000890579 -0.000523632 25 6 -0.000303415 0.000170130 -0.000099057 26 1 0.000082695 -0.000064433 0.000055356 27 1 -0.000032063 0.000003475 0.000028084 28 6 -0.000392815 0.000100074 0.000249171 29 1 0.000003897 -0.000021068 -0.000025781 30 1 0.000007028 0.000019635 0.000015054 31 6 -0.000411652 -0.000496716 0.000189763 32 1 0.000003917 0.000001525 0.000003298 33 6 -0.000351231 -0.000115346 0.000186318 34 6 -0.000173291 -0.000212933 -0.000080684 35 1 -0.000212634 0.000007538 0.000159112 36 1 0.000131530 -0.000118881 0.000075560 37 1 0.000088689 0.000332416 -0.000065150 38 6 -0.000469072 -0.000547711 0.000338132 39 1 -0.000001125 -0.000011909 -0.000030613 40 7 -0.000345734 0.000412268 -0.000243491 41 1 -0.000131543 0.000188621 0.000210116 42 1 -0.000026163 -0.000014439 -0.000025323 43 1 0.000349882 -0.000151533 0.000140342 44 1 -0.000069576 0.000041187 0.000050655 45 1 -0.000000280 -0.000001500 0.000019008 46 6 -0.000298093 -0.000436381 -0.000092260 47 1 0.000008756 0.000010105 -0.000013294 48 1 0.000005814 0.000012628 0.000010212 49 6 -0.000227106 -0.000188861 0.000006533 50 6 -0.000266045 0.000181621 0.000183570 51 1 -0.000004798 -0.000045205 -0.000013680 52 1 -0.000037001 0.000021629 0.000002066 53 1 0.000013807 0.000001031 0.000011451 54 6 -0.000167003 -0.000224733 -0.000046333 55 1 0.000008283 0.000000797 -0.000009329 56 6 -0.000089189 0.000013274 0.000029110 57 1 -0.000002045 -0.000004324 0.000000219 58 1 -0.000000765 -0.000003187 0.000001523 59 17 0.000552925 0.000096430 0.000076935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544327 RMS 0.000271443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14770 NET REACTION COORDINATE UP TO THIS POINT = 17.82225 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.060368 0.123256 -0.228360 2 6 0 -2.552954 0.835949 -0.123380 3 6 0 -1.834698 -0.069050 0.749374 4 6 0 -1.473463 -1.378563 0.212011 5 6 0 -2.867243 -2.113991 0.134482 6 6 0 -3.842490 -1.316302 -0.706235 7 1 0 -2.189215 0.704014 -1.146114 8 1 0 -1.072361 -1.313647 -0.801400 9 1 0 -0.792654 -1.934877 0.858175 10 1 0 -2.670417 -3.096620 -0.301062 11 1 0 -3.248885 -2.287077 1.144742 12 1 0 -3.493130 -1.297021 -1.745894 13 6 0 -4.835821 0.896048 -1.298094 14 1 0 -4.271718 0.986021 -2.230557 15 1 0 -5.753821 0.340697 -1.515951 16 1 0 -5.135251 1.892849 -0.970091 17 6 0 -4.812529 0.192842 1.098996 18 1 0 -4.866297 1.216452 1.475238 19 1 0 -5.838598 -0.148906 0.940847 20 1 0 -4.381057 -0.437346 1.880017 21 6 0 -1.654013 0.167251 2.189098 22 1 0 -0.663894 0.643729 2.288607 23 1 0 -2.379572 0.856721 2.620399 24 1 0 -1.607994 -0.764661 2.753626 25 6 0 -2.573554 2.323623 0.234371 26 1 0 -3.508985 2.764019 -0.113323 27 1 0 -2.559869 2.475915 1.316542 28 6 0 -1.419300 3.099565 -0.429489 29 1 0 -1.472859 2.947407 -1.512743 30 1 0 -1.616979 4.166094 -0.262581 31 6 0 0.870755 2.227537 -0.776416 32 1 0 0.520924 1.979567 -1.780240 33 6 0 -0.024914 2.787692 0.058618 34 6 0 0.304056 3.276000 1.443234 35 1 0 -0.493797 3.049932 2.160296 36 1 0 1.234866 2.862603 1.833955 37 1 0 0.405868 4.368340 1.443070 38 6 0 2.321959 1.940489 -0.542913 39 1 0 2.628161 2.188937 0.476336 40 7 0 -6.418274 -3.633871 -0.815241 41 1 0 -6.102978 -4.312153 -1.501240 42 1 0 -6.604645 -4.151383 0.037376 43 1 0 -7.314677 -3.290184 -1.144117 44 1 0 -4.806242 -1.846667 -0.711193 45 1 0 2.907814 2.587562 -1.207903 46 6 0 2.664002 0.469016 -0.836381 47 1 0 2.053368 -0.168656 -0.187526 48 1 0 2.367295 0.241714 -1.870012 49 6 0 4.117583 0.103510 -0.659679 50 6 0 5.073087 0.709717 -1.646925 51 1 0 5.167459 1.790510 -1.496103 52 1 0 6.074491 0.284597 -1.589018 53 1 0 4.708524 0.563185 -2.669069 54 6 0 4.459661 -0.739885 0.326888 55 1 0 3.669707 -1.126426 0.968524 56 6 0 5.812164 -1.267707 0.641515 57 1 0 6.075223 -1.108601 1.688081 58 1 0 6.599689 -0.855159 0.015069 59 17 0 5.849371 -3.064852 0.405768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3100139 0.0951437 0.0796135 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1976.5828172542 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000036 0.000074 -0.000029 Rot= 1.000000 0.000002 -0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96932052 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12908846D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87991054D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000709976 0.000089451 0.000108674 2 6 -0.001696534 0.000629247 0.000641015 3 6 0.000974805 0.000047042 -0.000288906 4 6 0.000386176 0.000280528 -0.000495700 5 6 0.000575448 0.000285227 0.000021464 6 6 0.000116515 -0.000672123 0.000087255 7 1 0.000392306 -0.000205138 -0.000862560 8 1 0.000000761 -0.000005459 0.000049561 9 1 -0.000060811 0.000023692 -0.000010580 10 1 -0.000074599 0.000007299 -0.000003114 11 1 -0.000044590 -0.000025779 -0.000000179 12 1 -0.000003725 -0.000009240 -0.000014204 13 6 -0.000184973 -0.000229238 -0.000393643 14 1 -0.000267306 -0.000067917 0.000304481 15 1 0.000461407 0.000365389 0.000097243 16 1 0.000069139 -0.000302015 -0.000116753 17 6 0.000534800 -0.000506308 -0.000420416 18 1 -0.000166981 0.000703114 0.000449248 19 1 -0.000051134 -0.000014062 -0.000019687 20 1 -0.000051474 0.000057638 -0.000021383 21 6 0.000644201 0.001546793 -0.000604894 22 1 -0.000541177 -0.000267769 -0.000032923 23 1 0.000299185 -0.000210524 -0.000098058 24 1 0.000166417 -0.000754306 0.000506310 25 6 -0.000179842 -0.000031280 0.000154239 26 1 -0.000049263 0.000018822 -0.000080313 27 1 0.000042335 -0.000001557 -0.000031808 28 6 -0.000083784 0.000293519 0.000136151 29 1 0.000009546 0.000027678 0.000014090 30 1 -0.000000254 -0.000000632 -0.000014821 31 6 -0.000514348 -0.000422617 0.000290513 32 1 0.000017880 0.000018825 -0.000008514 33 6 -0.000244216 -0.000054861 0.000113941 34 6 -0.000206538 0.000342620 0.000524545 35 1 0.000459382 0.000195806 -0.000421774 36 1 -0.000363609 0.000139791 -0.000068791 37 1 0.000012472 -0.000634408 0.000029405 38 6 -0.000498601 -0.000587467 0.000339516 39 1 0.000011098 0.000015673 -0.000009587 40 7 -0.000194724 0.000213880 -0.000077510 41 1 -0.000095337 0.000224707 0.000183072 42 1 -0.000016089 0.000097520 -0.000109402 43 1 0.000156127 -0.000085644 0.000091028 44 1 0.000026718 0.000024634 -0.000073074 45 1 0.000009079 0.000007974 0.000008655 46 6 -0.000305349 -0.000431423 -0.000100749 47 1 0.000013537 0.000029168 -0.000009883 48 1 0.000008866 0.000019965 0.000010967 49 6 -0.000251863 -0.000203626 0.000004218 50 6 -0.000312302 0.000135753 0.000185152 51 1 0.000004134 0.000045941 -0.000000103 52 1 0.000055340 -0.000017042 -0.000000516 53 1 -0.000000245 -0.000009282 -0.000009229 54 6 -0.000171365 -0.000238390 -0.000058826 55 1 0.000003372 0.000014202 -0.000002062 56 6 -0.000101510 0.000014876 0.000036863 57 1 0.000000263 0.000000161 0.000000299 58 1 0.000001991 -0.000000830 -0.000000095 59 17 0.000569268 0.000072003 0.000072150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696534 RMS 0.000324009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14694 NET REACTION COORDINATE UP TO THIS POINT = 17.96919 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.056502 0.124055 -0.228691 2 6 0 -2.558502 0.837126 -0.124056 3 6 0 -1.831233 -0.066931 0.746768 4 6 0 -1.469532 -1.375768 0.208446 5 6 0 -2.863062 -2.112586 0.134733 6 6 0 -3.841041 -1.318640 -0.705589 7 1 0 -2.189620 0.706506 -1.148250 8 1 0 -1.070854 -1.310852 -0.805901 9 1 0 -0.786834 -1.931156 0.853447 10 1 0 -2.666010 -3.095913 -0.298940 11 1 0 -3.242726 -2.284152 1.146034 12 1 0 -3.492319 -1.299637 -1.745627 13 6 0 -4.834915 0.893893 -1.299111 14 1 0 -4.273636 0.980087 -2.232139 15 1 0 -5.752919 0.340379 -1.513320 16 1 0 -5.132638 1.891246 -0.974703 17 6 0 -4.809222 0.193821 1.098340 18 1 0 -4.868636 1.218859 1.476480 19 1 0 -5.834373 -0.151540 0.940379 20 1 0 -4.376794 -0.433872 1.880856 21 6 0 -1.648419 0.170345 2.185991 22 1 0 -0.661226 0.650737 2.282649 23 1 0 -2.374339 0.856086 2.619541 24 1 0 -1.593467 -0.763098 2.752236 25 6 0 -2.576446 2.324668 0.234669 26 1 0 -3.511457 2.765750 -0.113743 27 1 0 -2.563131 2.476278 1.316887 28 6 0 -1.421070 3.100993 -0.428104 29 1 0 -1.474734 2.950610 -1.511571 30 1 0 -1.618342 4.167366 -0.259618 31 6 0 0.867041 2.223733 -0.774207 32 1 0 0.516960 1.975264 -1.777819 33 6 0 -0.027266 2.787246 0.059979 34 6 0 0.302831 3.276304 1.444066 35 1 0 -0.498318 3.058961 2.158414 36 1 0 1.228416 2.855166 1.838373 37 1 0 0.414553 4.366596 1.442077 38 6 0 2.317926 1.935812 -0.540116 39 1 0 2.623030 2.181963 0.480017 40 7 0 -6.420048 -3.631025 -0.814774 41 1 0 -6.102321 -4.308950 -1.498062 42 1 0 -6.607415 -4.146109 0.038474 43 1 0 -7.315755 -3.290078 -1.145186 44 1 0 -4.805164 -1.847481 -0.709684 45 1 0 2.904118 2.585015 -1.202744 46 6 0 2.661555 0.465461 -0.836981 47 1 0 2.051190 -0.174592 -0.190228 48 1 0 2.366087 0.240412 -1.871448 49 6 0 4.115552 0.101772 -0.659659 50 6 0 5.070833 0.710836 -1.645400 51 1 0 5.161843 1.792007 -1.494076 52 1 0 6.073553 0.288624 -1.586175 53 1 0 4.708054 0.563575 -2.668128 54 6 0 4.458246 -0.741906 0.326431 55 1 0 3.668402 -1.130282 0.967064 56 6 0 5.811373 -1.267709 0.641789 57 1 0 6.073610 -1.108220 1.688511 58 1 0 6.598609 -0.853956 0.015772 59 17 0 5.851147 -3.064748 0.405920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3102879 0.0951768 0.0796449 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1977.0146737846 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000032 0.000052 0.000024 Rot= 1.000000 0.000002 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96939917 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13140327D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87635043D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451753 -0.000209320 -0.000199036 2 6 0.001112595 -0.000298228 -0.000826494 3 6 0.000055075 0.000400864 -0.000295905 4 6 0.000523909 0.000392539 -0.000414062 5 6 0.000426885 0.000036870 0.000200994 6 6 0.000518618 0.000826221 0.000124054 7 1 -0.000285808 0.000139780 0.000641850 8 1 -0.000038144 0.000014359 0.000023890 9 1 -0.000059988 0.000008926 -0.000055620 10 1 0.000055400 -0.000059862 -0.000005938 11 1 -0.000001840 -0.000021098 0.000010396 12 1 -0.000053300 -0.000032143 0.000038994 13 6 0.000174177 -0.000480676 0.000137381 14 1 0.000253123 0.000020350 -0.000408696 15 1 -0.000395539 -0.000270807 -0.000048604 16 1 -0.000039883 0.000346953 0.000183747 17 6 -0.000238324 0.000480865 0.000350105 18 1 0.000123598 -0.000576219 -0.000321163 19 1 0.000092868 -0.000006995 0.000038865 20 1 0.000020250 -0.000009323 -0.000032683 21 6 0.001082760 -0.000738792 -0.000176245 22 1 0.000187000 0.000143684 -0.000018522 23 1 -0.000347711 0.000215748 0.000152889 24 1 -0.000124240 0.000658426 -0.000435035 25 6 -0.000314873 0.000166486 -0.000064405 26 1 0.000029650 0.000048347 0.000045226 27 1 -0.000016214 0.000022350 0.000011670 28 6 -0.000350177 0.000133689 0.000212308 29 1 0.000013756 -0.000008828 0.000012139 30 1 0.000020256 -0.000023160 0.000002595 31 6 -0.000412477 -0.000460743 0.000224884 32 1 0.000010019 0.000013491 -0.000001727 33 6 -0.000336059 -0.000066381 0.000139142 34 6 0.000054903 -0.000201505 0.000123035 35 1 -0.000072634 0.000075919 0.000069476 36 1 -0.000181668 0.000106643 -0.000045806 37 1 0.000080084 0.000032777 -0.000024813 38 6 -0.000483925 -0.000554383 0.000347241 39 1 0.000019842 0.000016295 0.000002293 40 7 0.000131703 0.000873308 0.000645726 41 1 0.000255244 -0.000561586 -0.000519414 42 1 0.000042564 -0.000195413 0.000251031 43 1 -0.000586632 0.000313721 -0.000291495 44 1 -0.000025554 -0.000142421 0.000082638 45 1 0.000021845 0.000007128 -0.000003463 46 6 -0.000300172 -0.000408716 -0.000114131 47 1 0.000014084 0.000024092 -0.000005337 48 1 0.000009791 0.000014160 0.000012850 49 6 -0.000233170 -0.000189388 -0.000001803 50 6 -0.000254783 0.000183618 0.000183523 51 1 0.000008450 -0.000056063 -0.000021988 52 1 -0.000047988 0.000015640 -0.000005352 53 1 0.000020862 -0.000004300 0.000017097 54 6 -0.000170633 -0.000231481 -0.000066921 55 1 -0.000003557 0.000000847 0.000006812 56 6 -0.000114265 0.000006423 0.000036271 57 1 0.000001506 -0.000006874 -0.000001161 58 1 0.000001815 -0.000005313 0.000000848 59 17 0.000578684 0.000079500 0.000075848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112595 RMS 0.000285459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14528 NET REACTION COORDINATE UP TO THIS POINT = 18.11447 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.058144 0.122793 -0.229106 2 6 0 -2.555654 0.838320 -0.125940 3 6 0 -1.827545 -0.064431 0.743812 4 6 0 -1.465678 -1.372841 0.204865 5 6 0 -2.858791 -2.110907 0.135605 6 6 0 -3.837945 -1.317121 -0.704293 7 1 0 -2.191482 0.709155 -1.149776 8 1 0 -1.070650 -1.307689 -0.810803 9 1 0 -0.780469 -1.927625 0.847375 10 1 0 -2.661743 -3.094648 -0.297675 11 1 0 -3.236561 -2.281817 1.147826 12 1 0 -3.491508 -1.300045 -1.744879 13 6 0 -4.835942 0.891006 -1.300432 14 1 0 -4.274327 0.975926 -2.234709 15 1 0 -5.754742 0.336523 -1.513507 16 1 0 -5.133175 1.889493 -0.976483 17 6 0 -4.809720 0.193504 1.098558 18 1 0 -4.869337 1.218373 1.472998 19 1 0 -5.833897 -0.154758 0.942692 20 1 0 -4.373970 -0.431605 1.881082 21 6 0 -1.641492 0.172513 2.182710 22 1 0 -0.656613 0.659254 2.276999 23 1 0 -2.371923 0.854284 2.618963 24 1 0 -1.581912 -0.759762 2.746592 25 6 0 -2.578177 2.325426 0.234364 26 1 0 -3.513409 2.766176 -0.114022 27 1 0 -2.565815 2.476052 1.316788 28 6 0 -1.423152 3.102808 -0.426593 29 1 0 -1.476408 2.954361 -1.510325 30 1 0 -1.619219 4.169025 -0.256152 31 6 0 0.863162 2.219905 -0.771977 32 1 0 0.513075 1.971584 -1.775565 33 6 0 -0.030040 2.786332 0.061472 34 6 0 0.301719 3.276379 1.444926 35 1 0 -0.503127 3.070024 2.159035 36 1 0 1.222438 2.849431 1.842055 37 1 0 0.424242 4.365865 1.439203 38 6 0 2.313767 1.931113 -0.537310 39 1 0 2.618091 2.175018 0.483620 40 7 0 -6.420088 -3.627559 -0.813783 41 1 0 -6.108439 -4.306534 -1.501909 42 1 0 -6.608191 -4.146095 0.038202 43 1 0 -7.315652 -3.278198 -1.141909 44 1 0 -4.800295 -1.850712 -0.705801 45 1 0 2.900385 2.582274 -1.197713 46 6 0 2.658847 0.461885 -0.837580 47 1 0 2.048822 -0.180411 -0.192791 48 1 0 2.364567 0.239077 -1.872829 49 6 0 4.113241 0.100018 -0.659649 50 6 0 5.068363 0.711769 -1.643882 51 1 0 5.156909 1.792932 -1.492111 52 1 0 6.071825 0.291783 -1.583536 53 1 0 4.707403 0.564030 -2.667156 54 6 0 4.456525 -0.743985 0.325947 55 1 0 3.666811 -1.134277 0.965606 56 6 0 5.810286 -1.267688 0.642126 57 1 0 6.071677 -1.107878 1.689014 58 1 0 6.597298 -0.852755 0.016604 59 17 0 5.852850 -3.064582 0.406238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3106226 0.0952098 0.0796798 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1977.3858435819 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000033 0.000072 -0.000028 Rot= 1.000000 -0.000006 -0.000002 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96947570 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13296086D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88057589D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603611 0.000337648 0.000047157 2 6 -0.000744585 0.000316754 0.000523819 3 6 0.000357420 0.000293244 -0.000448514 4 6 0.000443623 0.000322574 -0.000462344 5 6 0.000585834 0.000318957 -0.000035422 6 6 -0.000181103 -0.001119737 0.000216402 7 1 0.000192081 -0.000085174 -0.000450138 8 1 -0.000000932 -0.000024197 -0.000006374 9 1 0.000037830 -0.000007015 0.000056384 10 1 -0.000060775 0.000085503 0.000014371 11 1 0.000006078 0.000030787 -0.000056144 12 1 0.000060051 0.000061951 -0.000044138 13 6 -0.000032718 -0.000141999 -0.000293940 14 1 -0.000164738 -0.000042998 0.000246943 15 1 0.000088996 0.000096035 0.000032512 16 1 0.000018853 -0.000125283 -0.000069756 17 6 0.000381806 -0.000133331 -0.000190603 18 1 -0.000068702 0.000206344 0.000106573 19 1 -0.000089686 -0.000010391 -0.000011708 20 1 -0.000009974 -0.000041504 0.000070744 21 6 0.000348524 0.001070441 -0.000338949 22 1 -0.000200033 -0.000040732 0.000024679 23 1 0.000425802 -0.000332293 -0.000232230 24 1 0.000068854 -0.000379257 0.000271978 25 6 -0.000215951 0.000064687 -0.000005866 26 1 0.000025159 -0.000077933 -0.000022392 27 1 0.000010105 -0.000028110 -0.000013271 28 6 -0.000141470 0.000236119 0.000146612 29 1 -0.000000451 0.000004224 -0.000005007 30 1 -0.000002103 0.000004441 0.000000335 31 6 -0.000412415 -0.000386948 0.000276070 32 1 -0.000010479 -0.000010289 -0.000028229 33 6 -0.000251507 -0.000041327 0.000186252 34 6 -0.000510137 0.000374427 0.000071720 35 1 0.000148789 0.000046869 -0.000167717 36 1 0.000261409 -0.000229532 0.000177936 37 1 -0.000006974 -0.000151204 -0.000039373 38 6 -0.000446396 -0.000515631 0.000329178 39 1 0.000001207 0.000004422 0.000004643 40 7 -0.000643129 -0.000023984 -0.000589678 41 1 -0.000322102 0.000665004 0.000634935 42 1 -0.000040806 0.000242476 -0.000358107 43 1 0.000859397 -0.000439752 0.000406456 44 1 0.000105110 0.000209298 -0.000097819 45 1 0.000009501 0.000005658 -0.000001999 46 6 -0.000276167 -0.000376858 -0.000084919 47 1 0.000000914 0.000004800 -0.000004993 48 1 0.000002789 0.000003647 0.000001412 49 6 -0.000237158 -0.000186834 -0.000000486 50 6 -0.000290116 0.000093718 0.000162262 51 1 0.000000202 0.000032327 0.000000669 52 1 0.000027741 -0.000014847 0.000002147 53 1 -0.000002149 -0.000001707 0.000001657 54 6 -0.000174117 -0.000227519 -0.000057500 55 1 0.000001548 0.000002624 -0.000004830 56 6 -0.000113383 0.000003810 0.000036515 57 1 -0.000003567 0.000000857 0.000000168 58 1 -0.000002761 -0.000000387 0.000001218 59 17 0.000583349 0.000057128 0.000070702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119737 RMS 0.000267952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14660 NET REACTION COORDINATE UP TO THIS POINT = 18.26107 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.054892 0.123387 -0.229133 2 6 0 -2.557653 0.839669 -0.126963 3 6 0 -1.824868 -0.062123 0.740720 4 6 0 -1.461370 -1.369715 0.200896 5 6 0 -2.854027 -2.109281 0.135744 6 6 0 -3.836684 -1.319633 -0.703254 7 1 0 -2.191331 0.712337 -1.151705 8 1 0 -1.069011 -1.304759 -0.815800 9 1 0 -0.774090 -1.923249 0.842543 10 1 0 -2.656768 -3.093582 -0.295668 11 1 0 -3.229365 -2.278456 1.149039 12 1 0 -3.490391 -1.301733 -1.744154 13 6 0 -4.835565 0.888823 -1.301003 14 1 0 -4.275822 0.971005 -2.235948 15 1 0 -5.754653 0.333668 -1.510922 16 1 0 -5.132573 1.888234 -0.979705 17 6 0 -4.807392 0.193678 1.098426 18 1 0 -4.869236 1.218998 1.471880 19 1 0 -5.831212 -0.156432 0.942555 20 1 0 -4.371340 -0.429986 1.882365 21 6 0 -1.636105 0.175768 2.179171 22 1 0 -0.653819 0.667412 2.270960 23 1 0 -2.366350 0.854473 2.616178 24 1 0 -1.569686 -0.756349 2.744273 25 6 0 -2.580520 2.326378 0.234323 26 1 0 -3.515753 2.766105 -0.114788 27 1 0 -2.569231 2.476100 1.316855 28 6 0 -1.425067 3.104520 -0.425154 29 1 0 -1.478117 2.957585 -1.509119 30 1 0 -1.620559 4.170583 -0.253171 31 6 0 0.859272 2.215923 -0.769539 32 1 0 0.508796 1.966887 -1.772919 33 6 0 -0.032521 2.785928 0.063025 34 6 0 0.300254 3.276965 1.445838 35 1 0 -0.509657 3.081038 2.156877 36 1 0 1.215352 2.838688 1.848925 37 1 0 0.434793 4.364933 1.437159 38 6 0 2.309597 1.926336 -0.534421 39 1 0 2.613134 2.168252 0.487222 40 7 0 -6.422306 -3.624332 -0.813516 41 1 0 -6.107614 -4.302516 -1.497936 42 1 0 -6.610492 -4.139965 0.039097 43 1 0 -7.316953 -3.280138 -1.142543 44 1 0 -4.799400 -1.850461 -0.704665 45 1 0 2.896413 2.579430 -1.192802 46 6 0 2.656154 0.458234 -0.838054 47 1 0 2.046500 -0.186356 -0.195210 48 1 0 2.362953 0.237608 -1.874050 49 6 0 4.110944 0.098160 -0.659631 50 6 0 5.065852 0.712542 -1.642430 51 1 0 5.152489 1.793651 -1.489762 52 1 0 6.069843 0.294198 -1.581531 53 1 0 4.706210 0.565092 -2.666127 54 6 0 4.454852 -0.746191 0.325430 55 1 0 3.665283 -1.138340 0.964130 56 6 0 5.809298 -1.267659 0.642416 57 1 0 6.069762 -1.107405 1.689473 58 1 0 6.595978 -0.851349 0.017390 59 17 0 5.855037 -3.064398 0.406450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3109251 0.0952418 0.0797107 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1977.8489671836 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.06D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000007 0.000048 0.000016 Rot= 1.000000 0.000005 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96955084 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13537872D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88006764D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373158 -0.000455045 -0.000174602 2 6 0.000196176 0.000046402 -0.000436917 3 6 0.000578911 0.000265759 -0.000177521 4 6 0.000324461 0.000350473 -0.000353413 5 6 0.000379320 0.000006533 0.000139008 6 6 0.000737604 0.000836807 -0.000015192 7 1 -0.000148065 0.000013198 0.000227942 8 1 0.000001619 0.000030183 0.000002523 9 1 -0.000038243 0.000028775 -0.000056253 10 1 0.000037257 -0.000067745 -0.000006994 11 1 0.000004054 -0.000030067 0.000044942 12 1 -0.000046330 -0.000053875 0.000036776 13 6 -0.000208023 -0.000309037 0.000025273 14 1 0.000044906 0.000017829 -0.000107045 15 1 0.000092610 0.000088179 0.000034120 16 1 0.000042737 -0.000125627 -0.000017573 17 6 0.000226707 -0.000078348 -0.000045341 18 1 -0.000046623 0.000086579 0.000100168 19 1 0.000095252 0.000030397 -0.000008172 20 1 -0.000014920 0.000063075 -0.000086664 21 6 0.001070932 -0.000149203 -0.000522232 22 1 0.000067820 0.000010797 -0.000067619 23 1 -0.000478692 0.000273573 0.000259874 24 1 -0.000070224 0.000115518 -0.000081291 25 6 -0.000198586 0.000081687 0.000003674 26 1 -0.000038675 0.000068960 -0.000015659 27 1 -0.000010550 0.000019340 0.000003526 28 6 -0.000202375 0.000163554 0.000138022 29 1 0.000000427 0.000012785 0.000012915 30 1 0.000000097 -0.000003549 0.000004731 31 6 -0.000401536 -0.000369004 0.000222412 32 1 0.000005681 0.000003216 0.000034690 33 6 -0.000265210 -0.000076175 0.000095204 34 6 0.000393828 -0.000353853 0.000490519 35 1 0.000065259 0.000125120 -0.000059130 36 1 -0.000684383 0.000442319 -0.000331702 37 1 0.000099379 -0.000167471 0.000032657 38 6 -0.000423733 -0.000478037 0.000293838 39 1 -0.000004674 -0.000004645 0.000016750 40 7 0.000351261 0.000799226 0.000650757 41 1 0.000279720 -0.000555802 -0.000536821 42 1 0.000027091 -0.000226914 0.000343882 43 1 -0.000814063 0.000411603 -0.000366661 44 1 -0.000187892 -0.000261887 0.000111629 45 1 0.000011384 0.000005901 0.000001670 46 6 -0.000271171 -0.000358744 -0.000058204 47 1 -0.000000826 -0.000001442 -0.000005026 48 1 0.000001030 0.000000632 -0.000004426 49 6 -0.000242590 -0.000186552 -0.000003333 50 6 -0.000327804 0.000060108 0.000170311 51 1 -0.000000743 0.000080674 0.000024362 52 1 0.000101171 -0.000037676 0.000006867 53 1 -0.000029201 -0.000013940 -0.000043177 54 6 -0.000170876 -0.000222419 -0.000052093 55 1 0.000001858 -0.000006067 -0.000004861 56 6 -0.000115608 0.000002136 0.000033615 57 1 -0.000003075 -0.000001639 -0.000000141 58 1 -0.000002440 0.000001386 0.000004281 59 17 0.000581740 0.000052043 0.000071125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070932 RMS 0.000254707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14700 NET REACTION COORDINATE UP TO THIS POINT = 18.40806 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.055972 0.121786 -0.230317 2 6 0 -2.557751 0.841335 -0.128238 3 6 0 -1.820177 -0.059186 0.737969 4 6 0 -1.457340 -1.366380 0.197281 5 6 0 -2.849538 -2.107462 0.136222 6 6 0 -3.833542 -1.318951 -0.702740 7 1 0 -2.194196 0.714808 -1.153275 8 1 0 -1.068023 -1.301255 -0.820572 9 1 0 -0.767821 -1.919354 0.836773 10 1 0 -2.652050 -3.092240 -0.294342 11 1 0 -3.223062 -2.275778 1.150424 12 1 0 -3.489633 -1.303159 -1.744239 13 6 0 -4.837481 0.885720 -1.302156 14 1 0 -4.279388 0.965947 -2.238607 15 1 0 -5.757201 0.332094 -1.509130 16 1 0 -5.131680 1.885534 -0.982214 17 6 0 -4.805625 0.193512 1.097801 18 1 0 -4.870383 1.219552 1.470994 19 1 0 -5.828587 -0.159058 0.944045 20 1 0 -4.367050 -0.428004 1.881766 21 6 0 -1.629348 0.178152 2.176031 22 1 0 -0.649641 0.675693 2.265942 23 1 0 -2.365198 0.852010 2.616614 24 1 0 -1.557152 -0.754534 2.739354 25 6 0 -2.582809 2.327634 0.234148 26 1 0 -3.517964 2.767549 -0.115519 27 1 0 -2.572394 2.476562 1.316845 28 6 0 -1.426984 3.106340 -0.423730 29 1 0 -1.479670 2.961202 -1.507927 30 1 0 -1.621366 4.172308 -0.250028 31 6 0 0.855376 2.212192 -0.767023 32 1 0 0.504852 1.963256 -1.770315 33 6 0 -0.035365 2.784972 0.064769 34 6 0 0.299370 3.277171 1.446922 35 1 0 -0.511488 3.090337 2.158692 36 1 0 1.210511 2.838222 1.849345 37 1 0 0.442067 4.363935 1.434738 38 6 0 2.305432 1.921629 -0.531507 39 1 0 2.608317 2.161292 0.490917 40 7 0 -6.422515 -3.620756 -0.812309 41 1 0 -6.110492 -4.299729 -1.499184 42 1 0 -6.612008 -4.138496 0.039646 43 1 0 -7.317133 -3.271563 -1.141183 44 1 0 -4.795593 -1.853486 -0.700956 45 1 0 2.892628 2.576591 -1.187844 46 6 0 2.653290 0.454559 -0.838464 47 1 0 2.043971 -0.192169 -0.197456 48 1 0 2.361116 0.236100 -1.875206 49 6 0 4.108451 0.096095 -0.659607 50 6 0 5.063205 0.713155 -1.640939 51 1 0 5.147150 1.794622 -1.487423 52 1 0 6.068450 0.297118 -1.579118 53 1 0 4.705002 0.565383 -2.665223 54 6 0 4.452970 -0.748547 0.324977 55 1 0 3.663566 -1.142519 0.962763 56 6 0 5.808088 -1.267751 0.642812 57 1 0 6.067589 -1.107120 1.690056 58 1 0 6.594494 -0.850036 0.018371 59 17 0 5.857043 -3.064335 0.406746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3112477 0.0952747 0.0797446 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1978.2217007379 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000029 0.000084 -0.000008 Rot= 1.000000 -0.000001 -0.000004 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96962267 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13672147D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88213612D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000648773 0.000602935 0.000072104 2 6 -0.000029461 -0.000165767 0.000127939 3 6 -0.000199396 0.000498483 -0.000643503 4 6 0.000475424 0.000269833 -0.000425093 5 6 0.000506530 0.000260476 -0.000031815 6 6 -0.000243425 -0.000802732 0.000196727 7 1 0.000104478 0.000028399 -0.000175130 8 1 -0.000011018 -0.000009835 0.000003975 9 1 0.000048761 -0.000001805 0.000001617 10 1 -0.000002991 0.000031649 0.000000731 11 1 0.000015182 0.000028629 -0.000022140 12 1 0.000033837 0.000043370 -0.000023598 13 6 0.000448966 -0.000335835 -0.000198923 14 1 -0.000027231 -0.000064982 0.000067936 15 1 -0.000336698 -0.000204126 -0.000072633 16 1 -0.000152900 0.000344758 0.000132933 17 6 -0.000078319 0.000241518 0.000337194 18 1 0.000114420 -0.000344079 -0.000211707 19 1 -0.000156251 -0.000078935 0.000024839 20 1 0.000021836 -0.000010106 0.000010599 21 6 0.000246961 0.000692720 0.000118822 22 1 -0.000156083 -0.000000911 0.000069851 23 1 0.000607703 -0.000466225 -0.000363919 24 1 0.000019571 0.000109888 -0.000033665 25 6 -0.000277125 0.000078801 -0.000054994 26 1 0.000024713 -0.000034201 0.000013442 27 1 -0.000011362 -0.000004085 -0.000011462 28 6 -0.000187963 0.000167860 0.000160491 29 1 -0.000005971 0.000000498 0.000003575 30 1 0.000003972 -0.000007767 0.000010337 31 6 -0.000343981 -0.000367666 0.000234907 32 1 -0.000019451 -0.000019652 -0.000015071 33 6 -0.000240260 0.000013378 0.000235556 34 6 -0.000918753 0.000812519 -0.000552306 35 1 -0.000095982 -0.000070611 0.000030113 36 1 0.001009528 -0.000727877 0.000565191 37 1 -0.000094041 0.000032084 -0.000059989 38 6 -0.000372479 -0.000433306 0.000286385 39 1 -0.000014506 -0.000022807 -0.000003235 40 7 -0.000418617 0.000227669 -0.000079971 41 1 -0.000116848 0.000242872 0.000212315 42 1 -0.000001487 0.000156303 -0.000217336 43 1 0.000390425 -0.000191554 0.000182829 44 1 0.000290400 0.000127823 -0.000079056 45 1 -0.000013874 -0.000014793 0.000026076 46 6 -0.000265707 -0.000336177 -0.000052366 47 1 -0.000000590 -0.000006019 -0.000015271 48 1 -0.000004446 -0.000000109 0.000005351 49 6 -0.000207132 -0.000177230 0.000002152 50 6 -0.000185645 0.000118624 0.000146782 51 1 -0.000007673 -0.000087384 -0.000017150 52 1 -0.000109977 0.000034851 -0.000001593 53 1 0.000008747 0.000010558 0.000025423 54 6 -0.000170714 -0.000218344 -0.000043212 55 1 0.000001273 -0.000010964 -0.000008616 56 6 -0.000110246 -0.000004793 0.000033709 57 1 -0.000007398 -0.000001193 0.000001225 58 1 -0.000007946 0.000000737 0.000003832 59 17 0.000582452 0.000044636 0.000068792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009528 RMS 0.000258019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14724 NET REACTION COORDINATE UP TO THIS POINT = 18.55531 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.052413 0.123022 -0.229450 2 6 0 -2.558395 0.841905 -0.130231 3 6 0 -1.819084 -0.057049 0.734440 4 6 0 -1.453450 -1.363444 0.193199 5 6 0 -2.844720 -2.106367 0.136394 6 6 0 -3.831883 -1.320600 -0.701190 7 1 0 -2.194073 0.717780 -1.155917 8 1 0 -1.067416 -1.297789 -0.825843 9 1 0 -0.760687 -1.914407 0.830883 10 1 0 -2.646742 -3.091487 -0.293134 11 1 0 -3.215471 -2.273565 1.151800 12 1 0 -3.488287 -1.304146 -1.743030 13 6 0 -4.836529 0.883428 -1.302513 14 1 0 -4.279271 0.960684 -2.239274 15 1 0 -5.756864 0.327212 -1.507729 16 1 0 -5.133222 1.885057 -0.984974 17 6 0 -4.804865 0.193132 1.098932 18 1 0 -4.869557 1.218576 1.469691 19 1 0 -5.827408 -0.162168 0.944974 20 1 0 -4.364522 -0.426780 1.883069 21 6 0 -1.624531 0.181269 2.172470 22 1 0 -0.647435 0.683089 2.259963 23 1 0 -2.358847 0.852495 2.612899 24 1 0 -1.547349 -0.749721 2.736450 25 6 0 -2.584954 2.328018 0.233458 26 1 0 -3.519944 2.767320 -0.117155 27 1 0 -2.576399 2.476172 1.316273 28 6 0 -1.428739 3.108001 -0.422217 29 1 0 -1.481200 2.965174 -1.506689 30 1 0 -1.622799 4.173616 -0.246289 31 6 0 0.851879 2.208565 -0.764813 32 1 0 0.500505 1.958094 -1.767553 33 6 0 -0.037354 2.785129 0.066064 34 6 0 0.297933 3.278304 1.447414 35 1 0 -0.520728 3.103074 2.154476 36 1 0 1.202727 2.822068 1.860283 37 1 0 0.454151 4.363060 1.432891 38 6 0 2.301591 1.917164 -0.528614 39 1 0 2.603023 2.154213 0.494906 40 7 0 -6.423997 -3.617520 -0.811836 41 1 0 -6.115484 -4.295335 -1.501583 42 1 0 -6.612399 -4.136568 0.039210 43 1 0 -7.318245 -3.264503 -1.137305 44 1 0 -4.792013 -1.856314 -0.698586 45 1 0 2.889383 2.574040 -1.182385 46 6 0 2.650698 0.451201 -0.838917 47 1 0 2.041593 -0.197918 -0.200074 48 1 0 2.359536 0.234879 -1.876380 49 6 0 4.106198 0.094355 -0.659526 50 6 0 5.060635 0.713849 -1.639537 51 1 0 5.143125 1.794960 -1.484896 52 1 0 6.065911 0.298959 -1.577474 53 1 0 4.703308 0.566776 -2.664094 54 6 0 4.451276 -0.750718 0.324477 55 1 0 3.661940 -1.147002 0.960993 56 6 0 5.807012 -1.267749 0.643176 57 1 0 6.065324 -1.106808 1.690671 58 1 0 6.593140 -0.848518 0.019431 59 17 0 5.859084 -3.064142 0.406938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3115440 0.0953087 0.0797763 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1978.6663553147 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.04D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000027 0.000012 0.000003 Rot= 1.000000 -0.000007 -0.000001 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96967786 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13933969D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88218164D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964916 -0.000863447 -0.000142062 2 6 -0.000128999 0.000567959 -0.000344167 3 6 0.001147498 -0.000080536 0.000146191 4 6 0.000308031 0.000492731 -0.000380770 5 6 0.000514300 0.000082557 0.000091997 6 6 0.000765718 0.000444565 0.000074934 7 1 -0.000071098 -0.000048168 0.000142893 8 1 -0.000003002 0.000014943 -0.000002054 9 1 -0.000013646 -0.000008701 0.000034718 10 1 -0.000005087 -0.000006827 0.000012080 11 1 -0.000011483 -0.000023450 -0.000010565 12 1 -0.000052642 -0.000052314 0.000043743 13 6 -0.000768186 -0.000053205 0.000173095 14 1 0.000064999 0.000112520 -0.000153189 15 1 0.000498097 0.000281779 0.000155448 16 1 0.000227365 -0.000619782 -0.000196408 17 6 0.000476012 -0.000342847 -0.000549566 18 1 -0.000176444 0.000439637 0.000275627 19 1 0.000265664 0.000127426 -0.000004658 20 1 -0.000001571 -0.000048318 0.000096582 21 6 0.000915166 0.000026775 -0.001064368 22 1 0.000229979 0.000047362 -0.000091950 23 1 -0.000763785 0.000531421 0.000442992 24 1 -0.000004396 -0.000332596 0.000137801 25 6 -0.000169344 0.000153518 -0.000037514 26 1 0.000000357 -0.000008030 -0.000015147 27 1 0.000003724 -0.000013664 -0.000003287 28 6 -0.000177923 0.000171240 0.000139749 29 1 0.000005823 0.000001130 -0.000022137 30 1 -0.000020017 0.000015184 0.000000892 31 6 -0.000410210 -0.000333465 0.000206404 32 1 0.000032333 0.000012592 0.000043610 33 6 -0.000215297 -0.000133875 -0.000012493 34 6 0.001123060 -0.001268710 0.001338748 35 1 0.000287769 0.000179231 -0.000211869 36 1 -0.001830161 0.001241380 -0.000958070 37 1 0.000256776 -0.000071278 0.000075922 38 6 -0.000408933 -0.000481367 0.000351908 39 1 -0.000007676 0.000007792 -0.000037560 40 7 -0.000254744 0.000314675 -0.000325002 41 1 -0.000168562 0.000296152 0.000308034 42 1 -0.000050946 0.000006363 -0.000040408 43 1 0.000323681 -0.000195532 0.000156424 44 1 -0.000324763 0.000044822 0.000018846 45 1 0.000017503 0.000025210 0.000002063 46 6 -0.000277477 -0.000368359 -0.000053280 47 1 0.000008413 0.000020372 -0.000000770 48 1 0.000012305 0.000011233 -0.000007034 49 6 -0.000261914 -0.000203659 0.000005764 50 6 -0.000362454 0.000036627 0.000164912 51 1 0.000012354 0.000103302 0.000021198 52 1 0.000145466 -0.000047257 -0.000000236 53 1 -0.000023046 -0.000010557 -0.000048024 54 6 -0.000208364 -0.000246372 -0.000047137 55 1 0.000020765 0.000019763 -0.000014633 56 6 -0.000128007 -0.000003414 0.000051069 57 1 0.000006207 -0.000001503 -0.000000618 58 1 0.000008045 -0.000000862 -0.000000451 59 17 0.000587682 0.000037834 0.000061781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830161 RMS 0.000371056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14665 NET REACTION COORDINATE UP TO THIS POINT = 18.70195 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.054579 0.120605 -0.230502 2 6 0 -2.558160 0.843693 -0.131287 3 6 0 -1.813355 -0.054267 0.732006 4 6 0 -1.449250 -1.360050 0.189720 5 6 0 -2.840239 -2.104382 0.136880 6 6 0 -3.829372 -1.320662 -0.700467 7 1 0 -2.195532 0.720130 -1.157251 8 1 0 -1.066389 -1.294094 -0.830534 9 1 0 -0.754206 -1.910805 0.825121 10 1 0 -2.641766 -3.089886 -0.291483 11 1 0 -3.208859 -2.270500 1.153195 12 1 0 -3.487825 -1.305559 -1.742764 13 6 0 -4.838401 0.880735 -1.303097 14 1 0 -4.282624 0.957382 -2.241617 15 1 0 -5.758819 0.326296 -1.505152 16 1 0 -5.131260 1.881748 -0.985847 17 6 0 -4.802946 0.192725 1.098173 18 1 0 -4.871026 1.219289 1.468870 19 1 0 -5.824664 -0.163915 0.946662 20 1 0 -4.361212 -0.425319 1.883439 21 6 0 -1.618431 0.184136 2.169207 22 1 0 -0.643661 0.692825 2.254902 23 1 0 -2.358978 0.850552 2.612962 24 1 0 -1.533958 -0.748558 2.731944 25 6 0 -2.586988 2.329196 0.233105 26 1 0 -3.522102 2.767571 -0.118338 27 1 0 -2.579694 2.476444 1.316061 28 6 0 -1.430565 3.109620 -0.421165 29 1 0 -1.482864 2.968397 -1.505881 30 1 0 -1.623860 4.175088 -0.243485 31 6 0 0.848419 2.205292 -0.762569 32 1 0 0.497037 1.954345 -1.765099 33 6 0 -0.040116 2.784081 0.067534 34 6 0 0.296753 3.277683 1.448812 35 1 0 -0.522213 3.111473 2.156520 36 1 0 1.196897 2.824027 1.858034 37 1 0 0.462686 4.362009 1.430532 38 6 0 2.297847 1.912927 -0.525611 39 1 0 2.597914 2.147205 0.498977 40 7 0 -6.425409 -3.613992 -0.811263 41 1 0 -6.114200 -4.291658 -1.497792 42 1 0 -6.614084 -4.131113 0.040451 43 1 0 -7.319548 -3.266277 -1.137919 44 1 0 -4.790767 -1.855300 -0.696954 45 1 0 2.886360 2.572039 -1.176697 46 6 0 2.648241 0.447977 -0.839431 47 1 0 2.039203 -0.203380 -0.202717 48 1 0 2.358333 0.233981 -1.877789 49 6 0 4.104029 0.092504 -0.659493 50 6 0 5.058318 0.714411 -1.638187 51 1 0 5.139340 1.795525 -1.481993 52 1 0 6.064268 0.300795 -1.576150 53 1 0 4.701718 0.568345 -2.663151 54 6 0 4.449579 -0.752879 0.324056 55 1 0 3.660340 -1.150952 0.959521 56 6 0 5.805910 -1.267848 0.643631 57 1 0 6.063230 -1.106590 1.691329 58 1 0 6.591836 -0.847268 0.020513 59 17 0 5.860839 -3.064100 0.407237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3118595 0.0953358 0.0798055 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1979.0397855181 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.03D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000000 0.000104 0.000007 Rot= 1.000000 0.000007 -0.000006 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96974806 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14068304D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88511568D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001094615 0.000569833 -0.000015181 2 6 -0.000057076 -0.000208689 0.000128631 3 6 -0.000418356 0.000689251 -0.000694246 4 6 0.000535295 0.000218017 -0.000548864 5 6 0.000440564 0.000187991 0.000032448 6 6 0.000011100 -0.000358331 0.000008632 7 1 -0.000047520 -0.000007837 -0.000086735 8 1 0.000004002 -0.000033397 0.000024476 9 1 -0.000011944 -0.000036590 0.000017589 10 1 -0.000026530 -0.000007974 -0.000014014 11 1 -0.000020376 -0.000005786 0.000006917 12 1 0.000053233 0.000039701 -0.000039096 13 6 0.000391867 -0.000425538 -0.000310692 14 1 -0.000133769 -0.000089222 0.000275236 15 1 -0.000316863 -0.000122045 -0.000134757 16 1 -0.000210968 0.000366331 0.000102094 17 6 0.000070378 0.000180719 0.000486226 18 1 0.000103301 -0.000256287 -0.000159866 19 1 -0.000249277 -0.000120872 -0.000012299 20 1 -0.000004228 0.000061880 -0.000116852 21 6 0.000661004 0.000337178 0.000346773 22 1 -0.000380437 -0.000161064 0.000066562 23 1 0.000504227 -0.000436202 -0.000298346 24 1 -0.000044860 0.000512710 -0.000198683 25 6 -0.000270652 -0.000007712 -0.000054258 26 1 0.000004940 0.000047907 -0.000004159 27 1 0.000017503 0.000027308 -0.000002267 28 6 -0.000190583 0.000206267 0.000162904 29 1 0.000015188 -0.000001019 0.000004579 30 1 0.000031918 0.000007735 -0.000013839 31 6 -0.000382762 -0.000395351 0.000231591 32 1 0.000023902 0.000043985 -0.000018547 33 6 -0.000260918 0.000011602 0.000225069 34 6 -0.001111346 0.001612441 -0.000861687 35 1 0.000047789 -0.000010680 0.000008618 36 1 0.001327394 -0.001000329 0.000823803 37 1 -0.000320271 -0.000526311 -0.000003413 38 6 -0.000395758 -0.000459420 0.000349543 39 1 0.000018429 -0.000002182 -0.000044301 40 7 0.000314433 0.000739645 0.000730011 41 1 0.000292066 -0.000558184 -0.000537493 42 1 0.000069094 -0.000195253 0.000292391 43 1 -0.000823547 0.000442375 -0.000384827 44 1 0.000130974 -0.000249176 0.000058616 45 1 -0.000018416 -0.000029257 0.000035374 46 6 -0.000298074 -0.000346426 -0.000077704 47 1 0.000028091 0.000044665 -0.000021159 48 1 0.000008615 0.000027505 0.000038441 49 6 -0.000241165 -0.000192942 -0.000009238 50 6 -0.000295168 0.000083128 0.000187768 51 1 0.000013162 0.000035934 0.000005097 52 1 0.000053711 -0.000026163 0.000000782 53 1 -0.000015824 -0.000016317 -0.000038755 54 6 -0.000189352 -0.000240654 -0.000056863 55 1 0.000006243 0.000014030 0.000003362 56 6 -0.000134063 -0.000008392 0.000044803 57 1 0.000003136 -0.000004378 -0.000001692 58 1 -0.000000912 -0.000008377 0.000000142 59 17 0.000594843 0.000040219 0.000061354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612441 RMS 0.000338910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14266 NET REACTION COORDINATE UP TO THIS POINT = 18.84461 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.051110 0.121267 -0.230588 2 6 0 -2.559765 0.844868 -0.132542 3 6 0 -1.812655 -0.051770 0.728783 4 6 0 -1.445377 -1.357047 0.185542 5 6 0 -2.835514 -2.103283 0.136688 6 6 0 -3.827219 -1.322174 -0.700028 7 1 0 -2.198360 0.722914 -1.159242 8 1 0 -1.064910 -1.290763 -0.835624 9 1 0 -0.747674 -1.905976 0.819826 10 1 0 -2.636559 -3.089294 -0.290211 11 1 0 -3.201700 -2.267907 1.154134 12 1 0 -3.486580 -1.307492 -1.742794 13 6 0 -4.838933 0.878022 -1.303500 14 1 0 -4.285199 0.951495 -2.242676 15 1 0 -5.760221 0.322611 -1.502808 16 1 0 -5.132751 1.880602 -0.989310 17 6 0 -4.800731 0.192534 1.098755 18 1 0 -4.870711 1.219031 1.467330 19 1 0 -5.821741 -0.168121 0.947957 20 1 0 -4.355974 -0.423020 1.883829 21 6 0 -1.612884 0.186537 2.166129 22 1 0 -0.640893 0.699141 2.249244 23 1 0 -2.353767 0.849457 2.611072 24 1 0 -1.523894 -0.744200 2.728554 25 6 0 -2.589265 2.330232 0.232690 26 1 0 -3.523939 2.769111 -0.119661 27 1 0 -2.583241 2.477154 1.315725 28 6 0 -1.432146 3.111434 -0.419778 29 1 0 -1.484057 2.972215 -1.504767 30 1 0 -1.624649 4.176812 -0.240386 31 6 0 0.845036 2.201769 -0.760290 32 1 0 0.493572 1.950665 -1.762669 33 6 0 -0.042118 2.784050 0.068856 34 6 0 0.295743 3.279844 1.448914 35 1 0 -0.527058 3.123182 2.154483 36 1 0 1.190989 2.814054 1.867367 37 1 0 0.468769 4.360386 1.429061 38 6 0 2.293953 1.908303 -0.522222 39 1 0 2.592370 2.139327 0.503588 40 7 0 -6.426039 -3.611003 -0.810052 41 1 0 -6.118344 -4.289135 -1.499951 42 1 0 -6.615785 -4.130361 0.040915 43 1 0 -7.319962 -3.255969 -1.135987 44 1 0 -4.786576 -1.860715 -0.693076 45 1 0 2.883390 2.569525 -1.170132 46 6 0 2.645535 0.444584 -0.839961 47 1 0 2.036569 -0.209215 -0.205707 48 1 0 2.356748 0.233358 -1.879155 49 6 0 4.101612 0.090465 -0.659489 50 6 0 5.055769 0.715165 -1.636565 51 1 0 5.133943 1.796596 -1.479017 52 1 0 6.062982 0.303888 -1.573679 53 1 0 4.700464 0.569144 -2.662155 54 6 0 4.447635 -0.755283 0.323560 55 1 0 3.658462 -1.155326 0.957878 56 6 0 5.804568 -1.268062 0.644103 57 1 0 6.060645 -1.106585 1.692079 58 1 0 6.590274 -0.845940 0.021782 59 17 0 5.862783 -3.064095 0.407371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3121104 0.0953736 0.0798372 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1979.4222214289 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.02D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000033 0.000033 0.000026 Rot= 1.000000 -0.000008 -0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96981628 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14294981D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88475845D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748155 -0.000350947 -0.000002275 2 6 -0.000064487 0.000295120 -0.000378780 3 6 0.001074704 -0.000141145 -0.000100686 4 6 0.000305763 0.000577111 -0.000321126 5 6 0.000665739 0.000184249 0.000034412 6 6 0.000351868 0.000042872 0.000281812 7 1 0.000136104 -0.000011002 -0.000017365 8 1 -0.000047774 0.000009806 0.000054284 9 1 -0.000091229 0.000040761 -0.000019899 10 1 -0.000022031 -0.000048430 -0.000016098 11 1 -0.000066977 -0.000038500 -0.000005402 12 1 -0.000063359 -0.000018537 0.000024894 13 6 -0.000214963 -0.000281390 0.000059364 14 1 0.000081996 0.000047449 -0.000159116 15 1 0.000152124 0.000014762 0.000050356 16 1 0.000046858 -0.000104607 0.000030500 17 6 0.000135466 -0.000212277 -0.000229640 18 1 -0.000028930 0.000099308 0.000065336 19 1 0.000153309 0.000061993 0.000030563 20 1 -0.000003596 -0.000044204 0.000119415 21 6 0.000399709 0.000505071 -0.000801242 22 1 0.000057068 0.000030164 -0.000025432 23 1 -0.000165153 0.000173097 0.000155237 24 1 0.000038609 -0.000370530 0.000149788 25 6 -0.000282157 0.000219016 -0.000051396 26 1 0.000036038 -0.000052351 0.000015978 27 1 0.000020459 -0.000013939 -0.000001676 28 6 -0.000188744 0.000187585 0.000123839 29 1 0.000004616 -0.000018338 0.000002280 30 1 -0.000007726 -0.000045618 -0.000009554 31 6 -0.000356115 -0.000296886 0.000299981 32 1 -0.000003164 -0.000016125 -0.000044039 33 6 -0.000239640 -0.000011464 0.000120288 34 6 0.000405442 -0.001508408 0.000827622 35 1 -0.000116845 -0.000083311 -0.000069056 36 1 -0.000850783 0.000658382 -0.000575920 37 1 0.000420100 0.000963154 -0.000086829 38 6 -0.000386009 -0.000518899 0.000405500 39 1 0.000014494 0.000032085 -0.000048857 40 7 -0.000667633 0.000312001 -0.000257863 41 1 -0.000203791 0.000333800 0.000330632 42 1 -0.000025150 0.000166322 -0.000289354 43 1 0.000752649 -0.000394060 0.000323736 44 1 0.000019221 0.000235695 -0.000083916 45 1 0.000024248 0.000024782 -0.000015959 46 6 -0.000285857 -0.000350314 -0.000100284 47 1 0.000028027 0.000040946 -0.000006635 48 1 0.000015465 0.000014582 0.000015532 49 6 -0.000216817 -0.000197528 -0.000000646 50 6 -0.000168758 0.000178341 0.000171101 51 1 0.000024376 -0.000150527 -0.000061775 52 1 -0.000164037 0.000045684 -0.000014666 53 1 0.000044068 0.000011621 0.000054445 54 6 -0.000199191 -0.000251636 -0.000064076 55 1 0.000006611 0.000016283 0.000005291 56 6 -0.000148815 -0.000012221 0.000059532 57 1 0.000009723 -0.000004184 -0.000003740 58 1 0.000007862 -0.000005393 -0.000005339 59 17 0.000595170 0.000030731 0.000056927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508408 RMS 0.000289251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14398 NET REACTION COORDINATE UP TO THIS POINT = 18.98860 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.052089 0.120082 -0.230259 2 6 0 -2.559242 0.846151 -0.134995 3 6 0 -1.806801 -0.049088 0.725445 4 6 0 -1.441020 -1.353643 0.182250 5 6 0 -2.830541 -2.101350 0.137000 6 6 0 -3.824573 -1.321896 -0.698442 7 1 0 -2.197802 0.725317 -1.162062 8 1 0 -1.063330 -1.288023 -0.839831 9 1 0 -0.741979 -1.902269 0.815123 10 1 0 -2.631480 -3.087508 -0.290076 11 1 0 -3.195376 -2.266498 1.155023 12 1 0 -3.485695 -1.307357 -1.741706 13 6 0 -4.839986 0.874833 -1.303949 14 1 0 -4.286608 0.946472 -2.243702 15 1 0 -5.761294 0.319099 -1.501874 16 1 0 -5.133625 1.877986 -0.990451 17 6 0 -4.800108 0.191358 1.099385 18 1 0 -4.871322 1.218182 1.467422 19 1 0 -5.820519 -0.170704 0.949929 20 1 0 -4.354014 -0.422811 1.885081 21 6 0 -1.608218 0.189969 2.162186 22 1 0 -0.639137 0.707248 2.245249 23 1 0 -2.351828 0.849193 2.609173 24 1 0 -1.513302 -0.742030 2.723552 25 6 0 -2.591408 2.331104 0.231706 26 1 0 -3.526210 2.768976 -0.121019 27 1 0 -2.586115 2.476847 1.314885 28 6 0 -1.434072 3.113176 -0.418927 29 1 0 -1.485133 2.975041 -1.504133 30 1 0 -1.626172 4.178334 -0.238351 31 6 0 0.841498 2.198704 -0.757642 32 1 0 0.490270 1.947484 -1.760178 33 6 0 -0.044893 2.783723 0.070509 34 6 0 0.294327 3.279120 1.450505 35 1 0 -0.532588 3.132989 2.153776 36 1 0 1.184043 2.807036 1.868539 37 1 0 0.484298 4.361318 1.425775 38 6 0 2.290225 1.904104 -0.519251 39 1 0 2.588585 2.133423 0.506753 40 7 0 -6.427592 -3.607156 -0.809624 41 1 0 -6.120082 -4.285072 -1.498829 42 1 0 -6.616818 -4.126054 0.041169 43 1 0 -7.321140 -3.254567 -1.134746 44 1 0 -4.783841 -1.859978 -0.691617 45 1 0 2.879776 2.567008 -1.165409 46 6 0 2.642837 0.441464 -0.840167 47 1 0 2.034292 -0.213998 -0.207498 48 1 0 2.354819 0.232465 -1.879921 49 6 0 4.099207 0.088670 -0.659419 50 6 0 5.053297 0.715407 -1.635231 51 1 0 5.132673 1.795809 -1.476188 52 1 0 6.059397 0.303201 -1.573294 53 1 0 4.698367 0.571545 -2.661012 54 6 0 4.445710 -0.757573 0.323053 55 1 0 3.656756 -1.158976 0.956696 56 6 0 5.803299 -1.268178 0.644441 57 1 0 6.058527 -1.106314 1.692570 58 1 0 6.588713 -0.844668 0.022655 59 17 0 5.864999 -3.064027 0.407620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3124490 0.0953999 0.0798663 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1979.8140797770 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.02D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000009 0.000038 -0.000025 Rot= 1.000000 0.000005 -0.000004 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96988093 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14385483D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88707857D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544111 0.000104258 -0.000109379 2 6 0.000058048 -0.000069260 0.000159831 3 6 -0.000554654 0.000816623 -0.000553778 4 6 0.000634075 0.000067671 -0.000420854 5 6 0.000341526 0.000071389 0.000018110 6 6 0.000187693 -0.000282017 -0.000013690 7 1 -0.000163215 0.000014726 0.000071721 8 1 0.000008205 -0.000013967 -0.000027084 9 1 0.000019997 -0.000012850 -0.000016840 10 1 0.000003295 0.000095318 0.000029287 11 1 0.000075031 0.000052745 -0.000056542 12 1 0.000035531 0.000018792 -0.000007602 13 6 -0.000324054 -0.000056969 0.000109628 14 1 0.000012524 0.000094568 -0.000009562 15 1 0.000074869 0.000013367 0.000028695 16 1 0.000070840 -0.000254612 -0.000123428 17 6 0.000295119 0.000016492 0.000103058 18 1 -0.000030463 -0.000012660 -0.000002767 19 1 -0.000034824 -0.000007527 -0.000014119 20 1 -0.000005738 0.000008217 -0.000038718 21 6 0.000595829 -0.000166910 -0.000042440 22 1 0.000278057 0.000136275 0.000056577 23 1 -0.000049000 -0.000061319 -0.000081102 24 1 -0.000080270 0.000280693 -0.000052701 25 6 -0.000085744 0.000005696 -0.000120623 26 1 -0.000039136 0.000026901 -0.000024257 27 1 -0.000020355 -0.000006193 0.000013370 28 6 -0.000155552 0.000193964 0.000075524 29 1 -0.000001146 0.000010793 0.000032545 30 1 0.000018233 0.000002892 -0.000000086 31 6 -0.000322685 -0.000344846 0.000178127 32 1 -0.000006240 0.000011020 0.000013769 33 6 -0.000246760 -0.000035879 0.000095834 34 6 0.000207174 0.001759264 -0.000248621 35 1 0.000246677 0.000223493 -0.000061994 36 1 0.000023233 -0.000133753 0.000227787 37 1 -0.000571877 -0.001777630 0.000199277 38 6 -0.000420503 -0.000396496 0.000259044 39 1 0.000012910 0.000019805 0.000114990 40 7 0.000123050 0.000349722 0.000168991 41 1 0.000065216 -0.000058893 -0.000055732 42 1 0.000010183 -0.000057201 0.000114264 43 1 -0.000340047 0.000186855 -0.000120482 44 1 -0.000041891 -0.000158731 0.000036106 45 1 0.000026265 0.000019281 -0.000034566 46 6 -0.000232189 -0.000278582 -0.000047776 47 1 -0.000031764 -0.000041813 0.000023866 48 1 -0.000000954 -0.000014419 -0.000022438 49 6 -0.000263534 -0.000176206 0.000000569 50 6 -0.000469382 -0.000128201 0.000118738 51 1 -0.000003149 0.000292874 0.000076228 52 1 0.000318492 -0.000118030 0.000016483 53 1 -0.000058510 -0.000022955 -0.000073234 54 6 -0.000155175 -0.000201237 -0.000061057 55 1 -0.000019298 -0.000015520 0.000010847 56 6 -0.000125725 -0.000014770 0.000029930 57 1 -0.000004821 0.000002040 -0.000001765 58 1 -0.000005183 -0.000000101 0.000003875 59 17 0.000577652 0.000023812 0.000056165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777630 RMS 0.000267703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14514 NET REACTION COORDINATE UP TO THIS POINT = 19.13373 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.049822 0.119470 -0.230896 2 6 0 -2.559982 0.847681 -0.135909 3 6 0 -1.806485 -0.046261 0.722382 4 6 0 -1.436755 -1.350283 0.177778 5 6 0 -2.825409 -2.100172 0.136735 6 6 0 -3.822315 -1.323717 -0.698135 7 1 0 -2.200764 0.728489 -1.163507 8 1 0 -1.062209 -1.283599 -0.845487 9 1 0 -0.734369 -1.896789 0.808610 10 1 0 -2.625254 -3.086572 -0.288552 11 1 0 -3.186896 -2.263142 1.156034 12 1 0 -3.484394 -1.309310 -1.741782 13 6 0 -4.841066 0.872724 -1.303589 14 1 0 -4.289891 0.944874 -2.245481 15 1 0 -5.762538 0.316025 -1.497470 16 1 0 -5.133199 1.875658 -0.991352 17 6 0 -4.797471 0.190715 1.099343 18 1 0 -4.871328 1.217802 1.466241 19 1 0 -5.817145 -0.173957 0.951032 20 1 0 -4.349616 -0.421416 1.885689 21 6 0 -1.602034 0.192675 2.159132 22 1 0 -0.634681 0.717876 2.238102 23 1 0 -2.348530 0.847934 2.606896 24 1 0 -1.500777 -0.737335 2.721287 25 6 0 -2.593285 2.332275 0.231195 26 1 0 -3.528023 2.769755 -0.122742 27 1 0 -2.590011 2.477410 1.314536 28 6 0 -1.435562 3.115003 -0.417703 29 1 0 -1.486491 2.978683 -1.503032 30 1 0 -1.626942 4.179973 -0.235440 31 6 0 0.838045 2.195026 -0.755503 32 1 0 0.486193 1.942771 -1.757542 33 6 0 -0.046925 2.783477 0.071709 34 6 0 0.293290 3.280526 1.450761 35 1 0 -0.535569 3.141665 2.153113 36 1 0 1.178450 2.806229 1.874972 37 1 0 0.480999 4.355702 1.427161 38 6 0 2.286240 1.899538 -0.515866 39 1 0 2.582593 2.125755 0.511779 40 7 0 -6.428800 -3.603778 -0.808683 41 1 0 -6.121434 -4.282063 -1.497356 42 1 0 -6.618136 -4.121457 0.042726 43 1 0 -7.322427 -3.250159 -1.133800 44 1 0 -4.780785 -1.863216 -0.689373 45 1 0 2.876717 2.564525 -1.159126 46 6 0 2.640057 0.438006 -0.840568 47 1 0 2.031566 -0.220245 -0.210330 48 1 0 2.353168 0.231468 -1.881202 49 6 0 4.096692 0.086519 -0.659329 50 6 0 5.050625 0.715766 -1.633695 51 1 0 5.127887 1.796691 -1.472411 52 1 0 6.058022 0.305035 -1.571761 53 1 0 4.696111 0.573146 -2.659888 54 6 0 4.443705 -0.760040 0.322651 55 1 0 3.654758 -1.163760 0.955061 56 6 0 5.801932 -1.268341 0.644917 57 1 0 6.055923 -1.106094 1.693290 58 1 0 6.586989 -0.843144 0.023853 59 17 0 5.867053 -3.063967 0.407875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3127345 0.0954372 0.0798991 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1980.2684125020 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.01D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000047 0.000090 0.000055 Rot= 1.000000 -0.000004 -0.000004 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96993223 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14613618D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88876143D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278167 -0.000087575 0.000054991 2 6 -0.000395905 0.000341404 -0.000283498 3 6 0.001446162 -0.000292583 0.000028933 4 6 0.000029895 0.000668558 -0.000409922 5 6 0.000632399 0.000167935 -0.000008128 6 6 0.000453630 0.000176128 0.000046343 7 1 0.000135180 -0.000080841 -0.000133743 8 1 -0.000021188 0.000018977 0.000048450 9 1 -0.000025188 -0.000005222 0.000059131 10 1 -0.000046267 -0.000109948 -0.000023806 11 1 -0.000097928 -0.000071889 0.000050502 12 1 -0.000020491 -0.000035562 0.000009401 13 6 0.000286590 -0.000536746 -0.000434862 14 1 -0.000233940 -0.000145559 0.000371087 15 1 0.000055645 0.000052076 -0.000104426 16 1 -0.000197705 0.000280572 0.000180062 17 6 0.000215821 -0.000054266 0.000099416 18 1 0.000023405 -0.000032024 -0.000021436 19 1 -0.000009838 -0.000020650 -0.000019101 20 1 -0.000003691 0.000018511 -0.000050045 21 6 0.000963929 0.000953996 -0.000626115 22 1 -0.000831743 -0.000508438 -0.000091911 23 1 -0.000019277 0.000045003 0.000178853 24 1 0.000024809 -0.000134622 -0.000007471 25 6 -0.000382130 0.000142467 0.000017428 26 1 0.000056051 -0.000003184 0.000012394 27 1 0.000030320 0.000022993 -0.000027638 28 6 -0.000135133 0.000154058 0.000140234 29 1 0.000015355 -0.000003068 -0.000036211 30 1 -0.000006964 0.000002613 -0.000001585 31 6 -0.000387747 -0.000258764 0.000274130 32 1 0.000033729 0.000009951 -0.000004980 33 6 -0.000118263 -0.000079115 0.000069927 34 6 -0.001406426 -0.002144830 0.000458397 35 1 -0.000032174 -0.000350813 -0.000068119 36 1 0.000375107 -0.000185828 -0.000005486 37 1 0.000828384 0.002809873 -0.000304360 38 6 -0.000336076 -0.000464219 0.000400700 39 1 -0.000008424 0.000002265 -0.000123394 40 7 -0.000196964 0.000679351 0.000144324 41 1 0.000034958 -0.000149505 -0.000130719 42 1 0.000003235 -0.000123326 0.000137080 43 1 0.000018312 0.000006884 -0.000039738 44 1 -0.000061735 -0.000041361 0.000026242 45 1 0.000030409 0.000006546 0.000011053 46 6 -0.000299552 -0.000374124 -0.000032119 47 1 0.000044193 0.000084936 -0.000032857 48 1 0.000016758 0.000019989 0.000015898 49 6 -0.000230838 -0.000210762 0.000000642 50 6 -0.000173689 0.000190875 0.000211163 51 1 0.000023910 -0.000135408 -0.000040573 52 1 -0.000098710 0.000038192 -0.000016292 53 1 0.000007486 -0.000013856 -0.000019930 54 6 -0.000230173 -0.000273948 -0.000027223 55 1 0.000045010 0.000039166 -0.000024152 56 6 -0.000144811 -0.000010965 0.000050029 57 1 0.000009604 -0.000007223 -0.000000952 58 1 0.000007513 -0.000008730 0.000001112 59 17 0.000583336 0.000021637 0.000052870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809873 RMS 0.000388020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14499 NET REACTION COORDINATE UP TO THIS POINT = 19.27873 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.049673 0.118634 -0.231056 2 6 0 -2.561135 0.848934 -0.137341 3 6 0 -1.800986 -0.043667 0.719739 4 6 0 -1.433347 -1.346735 0.174224 5 6 0 -2.820891 -2.098682 0.136732 6 6 0 -3.820121 -1.324277 -0.697453 7 1 0 -2.202127 0.730387 -1.165676 8 1 0 -1.062009 -1.279287 -0.850147 9 1 0 -0.728240 -1.892555 0.802606 10 1 0 -2.620182 -3.085489 -0.287789 11 1 0 -3.180598 -2.261482 1.156831 12 1 0 -3.484057 -1.311437 -1.741672 13 6 0 -4.842115 0.869629 -1.304026 14 1 0 -4.293056 0.938226 -2.245860 15 1 0 -5.763919 0.313075 -1.496244 16 1 0 -5.134820 1.873618 -0.992671 17 6 0 -4.795150 0.190017 1.099836 18 1 0 -4.870765 1.217306 1.465294 19 1 0 -5.813985 -0.177863 0.953378 20 1 0 -4.344217 -0.420338 1.885562 21 6 0 -1.597745 0.195713 2.155726 22 1 0 -0.634458 0.721511 2.235069 23 1 0 -2.346605 0.847044 2.606867 24 1 0 -1.492068 -0.735197 2.716007 25 6 0 -2.595664 2.333398 0.230319 26 1 0 -3.529778 2.770897 -0.125055 27 1 0 -2.593698 2.478552 1.313628 28 6 0 -1.436974 3.116530 -0.416995 29 1 0 -1.487393 2.982360 -1.502633 30 1 0 -1.627518 4.181347 -0.232731 31 6 0 0.835279 2.192432 -0.753245 32 1 0 0.483503 1.939741 -1.755223 33 6 0 -0.049154 2.783009 0.073021 34 6 0 0.290487 3.280984 1.452398 35 1 0 -0.541321 3.152351 2.151415 36 1 0 1.170143 2.795176 1.880022 37 1 0 0.500599 4.361146 1.421015 38 6 0 2.283118 1.895620 -0.512719 39 1 0 2.577616 2.118653 0.516159 40 7 0 -6.429582 -3.600517 -0.807532 41 1 0 -6.125179 -4.278994 -1.498183 42 1 0 -6.619989 -4.120022 0.043146 43 1 0 -7.322290 -3.242389 -1.131792 44 1 0 -4.777464 -1.866965 -0.685762 45 1 0 2.874993 2.562765 -1.152644 46 6 0 2.637766 0.435106 -0.841148 47 1 0 2.029092 -0.225050 -0.213269 48 1 0 2.352058 0.231211 -1.882656 49 6 0 4.094594 0.084586 -0.659368 50 6 0 5.048373 0.716322 -1.632334 51 1 0 5.122748 1.797594 -1.470280 52 1 0 6.057119 0.308017 -1.569469 53 1 0 4.694976 0.573028 -2.659090 54 6 0 4.441939 -0.762355 0.322142 55 1 0 3.653056 -1.167785 0.953425 56 6 0 5.800655 -1.268652 0.645399 57 1 0 6.053346 -1.106310 1.694080 58 1 0 6.585609 -0.841997 0.025237 59 17 0 5.868780 -3.064047 0.408003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3129972 0.0954675 0.0799274 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1980.5805691294 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.00D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000003 0.000029 -0.000012 Rot= 1.000000 0.000001 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96998536 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14685278D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88866570D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195312 -0.000006491 -0.000020420 2 6 0.000394937 -0.000156429 -0.000246741 3 6 -0.000595727 0.000721494 -0.000692103 4 6 0.000726716 0.000241896 -0.000535236 5 6 0.000548478 0.000227838 0.000017084 6 6 0.000135943 -0.000386724 0.000265953 7 1 -0.000019676 0.000059294 0.000139996 8 1 -0.000003532 -0.000054619 0.000031288 9 1 -0.000005697 -0.000089605 0.000049450 10 1 -0.000009068 0.000021803 -0.000021043 11 1 -0.000044977 0.000003410 -0.000012472 12 1 -0.000025363 0.000054786 0.000002607 13 6 -0.000464837 -0.000150782 0.000395153 14 1 0.000246808 0.000132345 -0.000331980 15 1 -0.000022209 -0.000046246 -0.000004768 16 1 0.000057246 -0.000195342 -0.000098034 17 6 0.000022289 -0.000229921 0.000019215 18 1 -0.000013169 0.000034116 0.000044828 19 1 -0.000023059 0.000035592 0.000043427 20 1 0.000001656 0.000005018 0.000082822 21 6 -0.000300475 -0.000168047 0.000021959 22 1 0.000893525 0.000571891 0.000150204 23 1 0.000234760 -0.000145966 -0.000260134 24 1 -0.000059059 -0.000042095 0.000036776 25 6 -0.000199966 0.000121670 -0.000186969 26 1 -0.000001688 -0.000012317 0.000021039 27 1 0.000010145 -0.000018231 0.000012993 28 6 -0.000236904 0.000170867 0.000132885 29 1 -0.000008345 -0.000042809 -0.000010051 30 1 0.000002188 -0.000024923 -0.000016174 31 6 -0.000269582 -0.000365530 0.000184902 32 1 0.000029715 0.000047581 0.000001107 33 6 -0.000399068 0.000046507 0.000305188 34 6 0.001888637 0.002203181 -0.000474892 35 1 -0.000425518 0.000334781 0.000279275 36 1 -0.000577945 0.000403251 -0.000291392 37 1 -0.000861477 -0.002929657 0.000409381 38 6 -0.000364882 -0.000413152 0.000462170 39 1 0.000027692 0.000008741 -0.000102939 40 7 -0.000367439 0.000262873 0.000010100 41 1 -0.000115682 0.000199511 0.000173628 42 1 -0.000016785 0.000158956 -0.000241035 43 1 0.000363111 -0.000211697 0.000173940 44 1 0.000134771 0.000263739 -0.000071351 45 1 -0.000042379 -0.000029777 0.000022706 46 6 -0.000269876 -0.000298774 -0.000109445 47 1 0.000023826 0.000032711 0.000005656 48 1 0.000012846 0.000027692 0.000038739 49 6 -0.000198201 -0.000184901 0.000017312 50 6 -0.000038685 0.000209272 0.000139232 51 1 0.000028109 -0.000299114 -0.000107284 52 1 -0.000355584 0.000118491 -0.000028721 53 1 0.000099941 0.000041264 0.000121133 54 6 -0.000218101 -0.000254522 -0.000059896 55 1 0.000012000 0.000023304 0.000004857 56 6 -0.000150876 -0.000025905 0.000074060 57 1 0.000015491 -0.000002655 -0.000003623 58 1 0.000013128 -0.000006730 -0.000008780 59 17 0.000586560 0.000009087 0.000044418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929657 RMS 0.000392981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14168 NET REACTION COORDINATE UP TO THIS POINT = 19.42041 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.048669 0.118331 -0.230489 2 6 0 -2.560694 0.849817 -0.139660 3 6 0 -1.799154 -0.041143 0.716296 4 6 0 -1.428488 -1.343754 0.170513 5 6 0 -2.815483 -2.097150 0.136573 6 6 0 -3.816989 -1.324381 -0.696037 7 1 0 -2.202685 0.732770 -1.168139 8 1 0 -1.059318 -1.276646 -0.854632 9 1 0 -0.721580 -1.888390 0.798270 10 1 0 -2.614433 -3.083900 -0.288174 11 1 0 -3.173246 -2.260008 1.157457 12 1 0 -3.482561 -1.311017 -1.740744 13 6 0 -4.843773 0.866263 -1.304023 14 1 0 -4.294302 0.934127 -2.246713 15 1 0 -5.765184 0.308238 -1.495210 16 1 0 -5.137489 1.870647 -0.994632 17 6 0 -4.794316 0.188706 1.100898 18 1 0 -4.872182 1.216225 1.466013 19 1 0 -5.812356 -0.181828 0.955636 20 1 0 -4.340942 -0.419194 1.887212 21 6 0 -1.593153 0.198089 2.152553 22 1 0 -0.631224 0.733321 2.229091 23 1 0 -2.343547 0.845739 2.603893 24 1 0 -1.480235 -0.732652 2.712191 25 6 0 -2.597789 2.333988 0.229118 26 1 0 -3.531953 2.770749 -0.127098 27 1 0 -2.597594 2.478059 1.312611 28 6 0 -1.438865 3.118118 -0.415960 29 1 0 -1.488592 2.984937 -1.501825 30 1 0 -1.629377 4.182703 -0.230685 31 6 0 0.832025 2.189448 -0.750891 32 1 0 0.480542 1.936524 -1.752814 33 6 0 -0.051476 2.783130 0.074333 34 6 0 0.291309 3.281612 1.452105 35 1 0 -0.548088 3.165334 2.150259 36 1 0 1.164760 2.790865 1.882823 37 1 0 0.503502 4.354074 1.423356 38 6 0 2.279390 1.891496 -0.509180 39 1 0 2.573129 2.111618 0.520267 40 7 0 -6.431381 -3.596604 -0.806995 41 1 0 -6.128148 -4.274573 -1.498056 42 1 0 -6.622171 -4.116165 0.043175 43 1 0 -7.323628 -3.238618 -1.130229 44 1 0 -4.774169 -1.865843 -0.683701 45 1 0 2.871836 2.560333 -1.146472 46 6 0 2.635131 0.432228 -0.841326 47 1 0 2.026575 -0.230172 -0.215722 48 1 0 2.350488 0.231038 -1.883590 49 6 0 4.092246 0.083113 -0.659083 50 6 0 5.045939 0.716726 -1.630823 51 1 0 5.122828 1.796267 -1.467141 52 1 0 6.052375 0.306386 -1.569436 53 1 0 4.692691 0.576535 -2.657575 54 6 0 4.439987 -0.764581 0.321674 55 1 0 3.651190 -1.171830 0.951859 56 6 0 5.799289 -1.268834 0.645930 57 1 0 6.050781 -1.106323 1.694877 58 1 0 6.584109 -0.840667 0.026607 59 17 0 5.870727 -3.064013 0.408183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3133196 0.0954962 0.0799562 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1981.0032743491 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.99D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000058 0.000041 0.000009 Rot= 1.000000 -0.000003 -0.000002 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97004899 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14821693D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89156287D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032453 -0.000143157 -0.000084558 2 6 -0.000361288 0.000413865 -0.000019751 3 6 0.000575859 0.000143520 -0.000118722 4 6 0.000426880 0.000382171 -0.000335514 5 6 0.000518880 0.000056920 0.000019576 6 6 0.000168199 -0.000100624 0.000049773 7 1 -0.000018957 -0.000040482 -0.000058830 8 1 -0.000009835 -0.000015661 0.000038226 9 1 -0.000098424 0.000047716 -0.000039762 10 1 -0.000045638 0.000050161 0.000028553 11 1 0.000013642 0.000011345 -0.000058578 12 1 0.000017587 0.000015552 -0.000020830 13 6 -0.000092107 -0.000058450 -0.000048559 14 1 -0.000112172 0.000099097 0.000123125 15 1 0.000160423 -0.000006941 0.000057307 16 1 0.000071365 -0.000240801 -0.000068234 17 6 0.000365624 0.000066960 0.000074846 18 1 -0.000027956 -0.000089284 -0.000062899 19 1 0.000030496 0.000014109 -0.000022626 20 1 -0.000041301 -0.000049374 0.000027900 21 6 0.001544481 0.000431564 -0.000563331 22 1 -0.000753923 -0.000547882 -0.000030608 23 1 -0.000324085 0.000136257 0.000229807 24 1 -0.000075473 0.000252181 -0.000024730 25 6 -0.000160414 0.000073634 -0.000092874 26 1 0.000016870 -0.000030858 -0.000010629 27 1 0.000028494 -0.000008904 0.000000775 28 6 -0.000137879 0.000203337 0.000062114 29 1 0.000016888 0.000004377 0.000032936 30 1 0.000012922 0.000004708 -0.000012932 31 6 -0.000378849 -0.000284299 0.000245021 32 1 0.000002624 -0.000012218 -0.000040591 33 6 -0.000071697 -0.000013777 -0.000098779 34 6 -0.002449528 -0.001187174 0.001352044 35 1 0.001553378 -0.000221192 -0.000977051 36 1 0.000056335 -0.000092618 0.000212000 37 1 0.000568589 0.001556555 -0.000297551 38 6 -0.000404203 -0.000483529 0.000309273 39 1 0.000025199 0.000061488 0.000068775 40 7 -0.000001752 0.000371357 0.000216018 41 1 0.000054269 -0.000063120 -0.000028335 42 1 0.000037500 -0.000028147 0.000015649 43 1 -0.000227777 0.000132269 -0.000085045 44 1 -0.000115484 -0.000193054 -0.000025136 45 1 0.000053984 0.000061787 -0.000058093 46 6 -0.000268617 -0.000303301 -0.000069811 47 1 0.000017071 0.000023595 0.000013442 48 1 0.000016011 0.000006335 0.000015774 49 6 -0.000319534 -0.000198635 0.000004980 50 6 -0.000658687 -0.000259748 0.000113734 51 1 0.000007149 0.000508781 0.000128644 52 1 0.000600476 -0.000204401 0.000022369 53 1 -0.000085472 -0.000040047 -0.000131386 54 6 -0.000189722 -0.000217123 -0.000070520 55 1 0.000001018 0.000017347 0.000010586 56 6 -0.000160425 -0.000021629 0.000051106 57 1 0.000013010 0.000001941 -0.000004432 58 1 0.000006650 -0.000005062 -0.000004310 59 17 0.000576873 0.000012565 0.000040652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449528 RMS 0.000372591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14067 NET REACTION COORDINATE UP TO THIS POINT = 19.56108 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.047531 0.116851 -0.230734 2 6 0 -2.561508 0.851788 -0.141174 3 6 0 -1.796325 -0.038205 0.713153 4 6 0 -1.424439 -1.340199 0.166676 5 6 0 -2.810403 -2.095935 0.136199 6 6 0 -3.815254 -1.326355 -0.695634 7 1 0 -2.204643 0.735994 -1.170342 8 1 0 -1.057244 -1.273050 -0.859198 9 1 0 -0.715322 -1.883182 0.793138 10 1 0 -2.608135 -3.082789 -0.287265 11 1 0 -3.165246 -2.257588 1.158097 12 1 0 -3.481346 -1.312148 -1.740676 13 6 0 -4.844560 0.864140 -1.303235 14 1 0 -4.297805 0.932649 -2.247682 15 1 0 -5.766004 0.304731 -1.490531 16 1 0 -5.137120 1.868018 -0.994297 17 6 0 -4.791966 0.187464 1.101256 18 1 0 -4.872095 1.215071 1.464556 19 1 0 -5.809329 -0.185353 0.957201 20 1 0 -4.337390 -0.418723 1.888541 21 6 0 -1.587066 0.202013 2.148822 22 1 0 -0.628633 0.738354 2.224301 23 1 0 -2.339950 0.846663 2.601858 24 1 0 -1.470672 -0.726891 2.709430 25 6 0 -2.599510 2.335429 0.228196 26 1 0 -3.533658 2.771374 -0.128904 27 1 0 -2.600354 2.478940 1.311740 28 6 0 -1.440328 3.120056 -0.415596 29 1 0 -1.489666 2.988312 -1.501562 30 1 0 -1.630252 4.184514 -0.228921 31 6 0 0.828937 2.186450 -0.748627 32 1 0 0.477446 1.932978 -1.750487 33 6 0 -0.053737 2.783101 0.075396 34 6 0 0.287460 3.282220 1.454067 35 1 0 -0.544141 3.165747 2.149099 36 1 0 1.158138 2.788335 1.886659 37 1 0 0.510685 4.356430 1.420946 38 6 0 2.275871 1.887315 -0.505861 39 1 0 2.567794 2.104588 0.524986 40 7 0 -6.432584 -3.593401 -0.806130 41 1 0 -6.132306 -4.271912 -1.498213 42 1 0 -6.622993 -4.112357 0.044234 43 1 0 -7.324675 -3.231504 -1.127492 44 1 0 -4.771095 -1.870356 -0.682321 45 1 0 2.869230 2.558377 -1.140276 46 6 0 2.632558 0.429108 -0.841732 47 1 0 2.024174 -0.235462 -0.218148 48 1 0 2.348641 0.230495 -1.884636 49 6 0 4.089810 0.080729 -0.659222 50 6 0 5.043643 0.716701 -1.629443 51 1 0 5.119056 1.796924 -1.462140 52 1 0 6.051747 0.307341 -1.568757 53 1 0 4.690465 0.579194 -2.656698 54 6 0 4.437946 -0.767046 0.321260 55 1 0 3.649201 -1.175920 0.950516 56 6 0 5.797833 -1.269116 0.646462 57 1 0 6.048111 -1.106295 1.695665 58 1 0 6.582384 -0.839297 0.027936 59 17 0 5.872729 -3.064067 0.408411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3135813 0.0955300 0.0799857 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1981.3825120186 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.99D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000027 0.000070 0.000034 Rot= 1.000000 -0.000003 -0.000006 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97010078 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14979449D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89232614D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037989 0.000026013 0.000006090 2 6 -0.000016569 -0.000100761 -0.000095083 3 6 0.000710082 0.000249369 -0.000345885 4 6 0.000298068 0.000446415 -0.000387642 5 6 0.000595644 0.000126139 -0.000028050 6 6 0.000662055 0.000220000 -0.000016604 7 1 -0.000010660 -0.000070824 0.000017051 8 1 -0.000060724 0.000022701 0.000042676 9 1 -0.000067119 -0.000019634 0.000015509 10 1 -0.000046995 -0.000073412 -0.000009233 11 1 -0.000097038 -0.000050272 0.000031229 12 1 -0.000054842 -0.000079304 0.000049645 13 6 -0.000057204 -0.000680590 -0.000272193 14 1 -0.000126722 -0.000106126 0.000250867 15 1 0.000143353 0.000156993 -0.000113724 16 1 -0.000193269 0.000256100 0.000175581 17 6 0.000252767 -0.000246668 0.000122829 18 1 -0.000001992 0.000113959 0.000056945 19 1 -0.000001580 0.000002315 -0.000022650 20 1 -0.000029999 0.000058492 -0.000113170 21 6 -0.000196806 0.000249819 -0.000421086 22 1 0.000505398 0.000292903 -0.000001901 23 1 0.000020669 0.000016445 0.000033056 24 1 -0.000069849 -0.000302217 0.000046258 25 6 -0.000343696 0.000083798 -0.000084153 26 1 -0.000004887 0.000061128 0.000015354 27 1 0.000017869 0.000024354 0.000010346 28 6 -0.000133790 0.000185743 0.000070533 29 1 0.000010342 -0.000016116 -0.000026156 30 1 0.000019505 -0.000022595 -0.000015822 31 6 -0.000353289 -0.000216553 0.000279358 32 1 0.000021343 0.000041830 -0.000008680 33 6 -0.000276331 -0.000018227 0.000205529 34 6 0.002642222 0.001036357 -0.002042484 35 1 -0.002637853 0.000084879 0.001825255 36 1 0.000473799 -0.000165941 -0.000051049 37 1 -0.000522737 -0.000936307 0.000184440 38 6 -0.000338939 -0.000413195 0.000432905 39 1 0.000014917 0.000026322 -0.000091428 40 7 -0.000332608 0.000645105 -0.000172425 41 1 -0.000070906 0.000059596 0.000079874 42 1 -0.000029643 -0.000134373 0.000136775 43 1 0.000295283 -0.000162203 0.000076086 44 1 -0.000126010 -0.000026044 0.000023852 45 1 0.000006848 -0.000015694 0.000002586 46 6 -0.000289734 -0.000302483 -0.000032777 47 1 0.000026444 0.000059621 -0.000010365 48 1 0.000016481 0.000002811 -0.000008372 49 6 -0.000194763 -0.000193879 -0.000035742 50 6 -0.000120928 0.000244233 0.000288383 51 1 0.000030413 -0.000171764 -0.000062305 52 1 -0.000143817 0.000040886 -0.000012714 53 1 -0.000013642 -0.000036915 -0.000051866 54 6 -0.000206800 -0.000273613 -0.000042000 55 1 0.000020329 0.000029241 0.000010121 56 6 -0.000167248 -0.000021611 0.000058623 57 1 0.000014698 -0.000005821 -0.000008097 58 1 0.000003368 -0.000015050 -0.000004559 59 17 0.000575083 0.000014622 0.000040457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642222 RMS 0.000415046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14207 NET REACTION COORDINATE UP TO THIS POINT = 19.70315 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.047418 0.115988 -0.231073 2 6 0 -2.562431 0.852530 -0.142185 3 6 0 -1.791939 -0.035670 0.710770 4 6 0 -1.421091 -1.336727 0.163209 5 6 0 -2.805893 -2.094622 0.136078 6 6 0 -3.812630 -1.326648 -0.695121 7 1 0 -2.207089 0.737339 -1.172045 8 1 0 -1.057607 -1.267943 -0.863907 9 1 0 -0.708801 -1.878742 0.786409 10 1 0 -2.602425 -3.081611 -0.286730 11 1 0 -3.158720 -2.256149 1.158751 12 1 0 -3.481275 -1.314798 -1.740779 13 6 0 -4.846193 0.860930 -1.303278 14 1 0 -4.301608 0.927318 -2.247929 15 1 0 -5.767134 0.301461 -1.489036 16 1 0 -5.139778 1.865216 -0.993913 17 6 0 -4.789712 0.186203 1.101740 18 1 0 -4.872671 1.214178 1.464582 19 1 0 -5.805864 -0.190485 0.959701 20 1 0 -4.331903 -0.418029 1.888321 21 6 0 -1.583755 0.204124 2.146049 22 1 0 -0.627429 0.747958 2.219641 23 1 0 -2.340261 0.844009 2.601955 24 1 0 -1.460456 -0.725902 2.703945 25 6 0 -2.601808 2.336372 0.227133 26 1 0 -3.535385 2.772718 -0.131496 27 1 0 -2.604298 2.480100 1.310680 28 6 0 -1.441408 3.121479 -0.414835 29 1 0 -1.489985 2.991796 -1.501113 30 1 0 -1.630596 4.185866 -0.226664 31 6 0 0.826411 2.184210 -0.746928 32 1 0 0.474822 1.930350 -1.748623 33 6 0 -0.055382 2.782569 0.076475 34 6 0 0.288532 3.282225 1.453681 35 1 0 -0.561161 3.188216 2.149353 36 1 0 1.150580 2.776470 1.895083 37 1 0 0.522149 4.351856 1.417994 38 6 0 2.272830 1.883748 -0.502589 39 1 0 2.562279 2.097220 0.529803 40 7 0 -6.433473 -3.589912 -0.805095 41 1 0 -6.137385 -4.268826 -1.498348 42 1 0 -6.624303 -4.109397 0.045135 43 1 0 -7.324488 -3.224419 -1.124147 44 1 0 -4.767845 -1.873707 -0.679448 45 1 0 2.867786 2.556993 -1.133011 46 6 0 2.630335 0.426675 -0.842225 47 1 0 2.021774 -0.240073 -0.221221 48 1 0 2.347364 0.230699 -1.885917 49 6 0 4.087769 0.078971 -0.659229 50 6 0 5.041474 0.717583 -1.627806 51 1 0 5.113461 1.798177 -1.458675 52 1 0 6.051167 0.310864 -1.566389 53 1 0 4.689082 0.579987 -2.655699 54 6 0 4.436077 -0.769178 0.320854 55 1 0 3.647307 -1.179873 0.948931 56 6 0 5.796339 -1.269385 0.647027 57 1 0 6.045205 -1.106540 1.696559 58 1 0 6.580697 -0.838030 0.029414 59 17 0 5.874167 -3.064052 0.408538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3138594 0.0955608 0.0800144 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1981.7013305495 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.99D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000119 0.000064 0.000054 Rot= 1.000000 -0.000006 -0.000001 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97012516 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14989870D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89375619D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419034 0.000046294 0.000150865 2 6 0.000221560 0.000018418 -0.000237599 3 6 -0.000669029 0.000683117 -0.000584724 4 6 0.000731221 0.000327049 -0.000709792 5 6 0.000673621 0.000271179 -0.000029634 6 6 -0.000109764 -0.000694511 0.000221720 7 1 0.000051008 0.000026225 0.000061339 8 1 -0.000024913 -0.000088911 0.000054215 9 1 0.000029166 -0.000168372 0.000146955 10 1 -0.000082381 0.000002296 -0.000034673 11 1 -0.000103307 -0.000000658 -0.000006282 12 1 0.000059413 0.000100798 -0.000036150 13 6 -0.000345400 -0.000067174 0.000454430 14 1 0.000255043 0.000149210 -0.000283459 15 1 -0.000230021 -0.000131628 -0.000079765 16 1 0.000027866 -0.000142908 -0.000134318 17 6 0.000043988 -0.000111562 0.000171069 18 1 0.000033391 -0.000143154 -0.000068338 19 1 -0.000086210 0.000042072 0.000001588 20 1 0.000015045 0.000013720 0.000033544 21 6 0.000746954 0.000748116 0.000003635 22 1 -0.000386918 -0.000225663 0.000160613 23 1 0.000410644 -0.000314189 -0.000319073 24 1 -0.000026737 0.000039184 0.000119055 25 6 -0.000207915 0.000132945 -0.000203960 26 1 0.000068270 -0.000056515 0.000029170 27 1 0.000022393 -0.000027091 0.000020014 28 6 -0.000220956 0.000197507 0.000157596 29 1 0.000003941 -0.000061911 0.000019222 30 1 0.000013802 -0.000061265 0.000002424 31 6 -0.000196584 -0.000464342 0.000095176 32 1 0.000052003 0.000037094 -0.000028647 33 6 -0.000342029 -0.000011558 0.000127605 34 6 -0.003369065 -0.000667056 0.003206983 35 1 0.003635027 -0.000105237 -0.002660493 36 1 -0.000942763 0.000568836 -0.000330372 37 1 0.000450779 0.000383923 -0.000066998 38 6 -0.000410774 -0.000476400 0.000545982 39 1 0.000051016 0.000063537 -0.000120971 40 7 -0.000143216 0.000471454 0.000205151 41 1 0.000002848 -0.000023154 -0.000033220 42 1 0.000012782 -0.000013449 -0.000017705 43 1 -0.000008196 -0.000029103 -0.000027573 44 1 0.000278930 0.000362628 -0.000008655 45 1 0.000026721 0.000020401 -0.000044609 46 6 -0.000262199 -0.000332112 -0.000137983 47 1 0.000018142 0.000059160 0.000031581 48 1 0.000040976 0.000020783 0.000000265 49 6 -0.000198745 -0.000201302 0.000021782 50 6 0.000024554 0.000368391 0.000214425 51 1 0.000075555 -0.000423951 -0.000203454 52 1 -0.000494788 0.000148575 -0.000034751 53 1 0.000130746 0.000035761 0.000148990 54 6 -0.000262338 -0.000291086 -0.000068769 55 1 0.000022875 0.000048618 0.000006091 56 6 -0.000180116 -0.000033776 0.000097278 57 1 0.000036622 -0.000001329 -0.000007531 58 1 0.000037903 -0.000013548 -0.000017974 59 17 0.000580526 -0.000004374 0.000028708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003635027 RMS 0.000551152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14144 NET REACTION COORDINATE UP TO THIS POINT = 19.84459 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.045135 0.116218 -0.230381 2 6 0 -2.562188 0.853438 -0.144330 3 6 0 -1.791314 -0.033437 0.707558 4 6 0 -1.416430 -1.333980 0.159406 5 6 0 -2.800479 -2.093355 0.135572 6 6 0 -3.809398 -1.327027 -0.694166 7 1 0 -2.207492 0.739258 -1.174267 8 1 0 -1.055501 -1.265127 -0.868505 9 1 0 -0.702234 -1.874759 0.782054 10 1 0 -2.597520 -3.080521 -0.287237 11 1 0 -3.151929 -2.254568 1.158861 12 1 0 -3.479049 -1.314705 -1.740199 13 6 0 -4.847893 0.857812 -1.303014 14 1 0 -4.302382 0.924402 -2.248221 15 1 0 -5.768346 0.295965 -1.488545 16 1 0 -5.143977 1.862584 -0.995958 17 6 0 -4.787840 0.185204 1.102849 18 1 0 -4.872198 1.213104 1.464634 19 1 0 -5.803390 -0.193737 0.961573 20 1 0 -4.327475 -0.416900 1.889502 21 6 0 -1.579319 0.207225 2.142862 22 1 0 -0.625556 0.755202 2.214746 23 1 0 -2.335309 0.844624 2.598247 24 1 0 -1.450395 -0.721969 2.702227 25 6 0 -2.603609 2.336951 0.225809 26 1 0 -3.537112 2.772479 -0.133725 27 1 0 -2.607645 2.480026 1.309495 28 6 0 -1.443198 3.122753 -0.414516 29 1 0 -1.491270 2.993678 -1.500882 30 1 0 -1.632110 4.186815 -0.225212 31 6 0 0.823567 2.181317 -0.744496 32 1 0 0.472653 1.927565 -1.746437 33 6 0 -0.057998 2.782673 0.077552 34 6 0 0.284924 3.283505 1.455295 35 1 0 -0.555288 3.187385 2.146173 36 1 0 1.144358 2.776693 1.894357 37 1 0 0.527163 4.352520 1.418113 38 6 0 2.269518 1.879754 -0.499070 39 1 0 2.558095 2.090692 0.533900 40 7 0 -6.435276 -3.586173 -0.803934 41 1 0 -6.141851 -4.263634 -1.500064 42 1 0 -6.626318 -4.108700 0.044879 43 1 0 -7.325983 -3.218189 -1.121032 44 1 0 -4.764226 -1.872184 -0.676311 45 1 0 2.865236 2.554742 -1.126978 46 6 0 2.628042 0.423852 -0.842635 47 1 0 2.019160 -0.245093 -0.224152 48 1 0 2.346915 0.230780 -1.887498 49 6 0 4.085730 0.077690 -0.658850 50 6 0 5.039343 0.718034 -1.626288 51 1 0 5.115053 1.796694 -1.456688 52 1 0 6.046125 0.308358 -1.566372 53 1 0 4.686832 0.582958 -2.654082 54 6 0 4.434278 -0.771534 0.320285 55 1 0 3.645515 -1.183886 0.947295 56 6 0 5.795121 -1.269809 0.647451 57 1 0 6.043049 -1.106732 1.697179 58 1 0 6.579389 -0.837146 0.030556 59 17 0 5.876113 -3.064272 0.408646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141448 0.0955890 0.0800418 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1982.1414511922 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.97D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000040 0.000022 -0.000053 Rot= 1.000000 0.000002 -0.000005 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97020749 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15156498D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89510893D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393194 -0.000378788 -0.000173964 2 6 -0.000448941 0.000548344 -0.000214948 3 6 0.001144447 -0.000051887 -0.000023983 4 6 0.000261981 0.000569679 -0.000311363 5 6 0.000537330 0.000076071 0.000013226 6 6 0.000301333 0.000079208 0.000198656 7 1 0.000068486 -0.000029467 -0.000079168 8 1 0.000025629 -0.000032094 0.000046427 9 1 -0.000104542 0.000028160 0.000015094 10 1 -0.000033915 0.000019191 0.000014633 11 1 -0.000020333 -0.000014096 -0.000026588 12 1 -0.000043757 0.000045485 -0.000027593 13 6 -0.000116490 0.000062532 -0.000030270 14 1 -0.000157626 0.000107437 0.000161356 15 1 0.000291663 0.000038907 0.000075623 16 1 0.000157496 -0.000428171 -0.000089972 17 6 0.000374527 -0.000136248 -0.000036289 18 1 -0.000053204 0.000046167 0.000032821 19 1 0.000059496 0.000052454 -0.000006729 20 1 -0.000057647 -0.000057423 0.000088507 21 6 0.001313580 -0.000253450 -0.000557821 22 1 -0.000219099 -0.000264260 -0.000051040 23 1 -0.000622181 0.000336519 0.000427355 24 1 -0.000234240 0.000399326 -0.000224290 25 6 -0.000198953 0.000151424 -0.000103354 26 1 -0.000000770 -0.000048300 0.000001219 27 1 0.000035124 -0.000015378 -0.000013591 28 6 -0.000161812 0.000133432 0.000028543 29 1 0.000003370 -0.000010390 -0.000001899 30 1 -0.000013057 0.000028983 -0.000026873 31 6 -0.000425683 -0.000155307 0.000338588 32 1 0.000009913 0.000011528 -0.000024992 33 6 -0.000114606 0.000014029 0.000098669 34 6 0.001136349 0.000569119 -0.001484552 35 1 -0.001475923 0.000037306 0.001123885 36 1 0.000604942 -0.000314804 0.000279735 37 1 -0.000335716 -0.000365445 0.000060890 38 6 -0.000393345 -0.000452203 0.000367397 39 1 0.000045076 0.000048088 0.000017087 40 7 -0.000174124 0.000141443 0.000294071 41 1 0.000015373 0.000085855 0.000101555 42 1 0.000057162 0.000188063 -0.000302839 43 1 -0.000036754 -0.000005756 0.000038210 44 1 -0.000210444 -0.000206243 -0.000105116 45 1 0.000024164 0.000023507 -0.000053020 46 6 -0.000285010 -0.000286621 -0.000103107 47 1 0.000064574 0.000070228 -0.000017731 48 1 0.000017511 0.000031297 0.000107456 49 6 -0.000360900 -0.000193748 0.000047287 50 6 -0.000676073 -0.000343109 0.000043372 51 1 -0.000000899 0.000541769 0.000138419 52 1 0.000617064 -0.000201620 0.000004861 53 1 -0.000034238 -0.000025791 -0.000068236 54 6 -0.000206112 -0.000213872 -0.000066072 55 1 0.000028907 0.000032641 -0.000011637 56 6 -0.000177742 -0.000028029 0.000052656 57 1 0.000017361 -0.000000738 -0.000006425 58 1 0.000010187 -0.000008138 -0.000006497 59 17 0.000564288 0.000003187 0.000032359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484552 RMS 0.000322742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13586 NET REACTION COORDINATE UP TO THIS POINT = 19.98046 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.046038 0.113535 -0.230388 2 6 0 -2.562987 0.856023 -0.146540 3 6 0 -1.785494 -0.029824 0.704118 4 6 0 -1.412139 -1.330008 0.155923 5 6 0 -2.795454 -2.091559 0.135058 6 6 0 -3.807947 -1.328634 -0.693565 7 1 0 -2.208576 0.742868 -1.177248 8 1 0 -1.051880 -1.262693 -0.872299 9 1 0 -0.697439 -1.870212 0.778605 10 1 0 -2.591087 -3.078683 -0.287013 11 1 0 -3.144573 -2.252611 1.159112 12 1 0 -3.478607 -1.314613 -1.740079 13 6 0 -4.849354 0.855073 -1.301956 14 1 0 -4.306792 0.921979 -2.248466 15 1 0 -5.769530 0.292438 -1.484458 16 1 0 -5.143435 1.858575 -0.994309 17 6 0 -4.786260 0.182829 1.103582 18 1 0 -4.871730 1.210853 1.464799 19 1 0 -5.801545 -0.196502 0.963547 20 1 0 -4.325584 -0.418682 1.890934 21 6 0 -1.573905 0.210260 2.139140 22 1 0 -0.623314 0.758860 2.212370 23 1 0 -2.334397 0.844455 2.597469 24 1 0 -1.444793 -0.717729 2.695891 25 6 0 -2.605768 2.338915 0.224571 26 1 0 -3.539162 2.773702 -0.135875 27 1 0 -2.610678 2.480888 1.308334 28 6 0 -1.444574 3.124985 -0.413986 29 1 0 -1.491630 2.996743 -1.500516 30 1 0 -1.633040 4.189139 -0.224208 31 6 0 0.820582 2.178949 -0.742241 32 1 0 0.470180 1.925352 -1.744386 33 6 0 -0.059905 2.782884 0.078767 34 6 0 0.284707 3.283434 1.455589 35 1 0 -0.561374 3.196145 2.146412 36 1 0 1.140081 2.771008 1.900159 37 1 0 0.530912 4.349545 1.418207 38 6 0 2.266109 1.876057 -0.495876 39 1 0 2.554412 2.085064 0.537506 40 7 0 -6.436329 -3.582896 -0.803357 41 1 0 -6.145663 -4.259527 -1.501136 42 1 0 -6.624867 -4.104907 0.045363 43 1 0 -7.327565 -3.212626 -1.116603 44 1 0 -4.761852 -1.876307 -0.675993 45 1 0 2.862287 2.552234 -1.122032 46 6 0 2.625190 0.421149 -0.842468 47 1 0 2.016751 -0.249160 -0.225401 48 1 0 2.344226 0.230434 -1.887499 49 6 0 4.082906 0.075341 -0.658774 50 6 0 5.036953 0.717416 -1.624864 51 1 0 5.112824 1.796543 -1.451561 52 1 0 6.044818 0.307376 -1.566337 53 1 0 4.684310 0.585782 -2.653038 54 6 0 4.431885 -0.773993 0.320043 55 1 0 3.643338 -1.187491 0.946428 56 6 0 5.793354 -1.270063 0.648041 57 1 0 6.040299 -1.106696 1.697962 58 1 0 6.577319 -0.835792 0.031862 59 17 0 5.878215 -3.064239 0.408913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3144190 0.0956191 0.0800681 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1982.4465081096 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.97D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000074 0.000037 0.000074 Rot= 1.000000 -0.000011 -0.000003 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97026517 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15171846D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89685392D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000648592 0.000425507 -0.000046052 2 6 0.000458572 -0.000693746 0.000158450 3 6 -0.000717846 0.000893036 -0.000863486 4 6 0.000556301 0.000113879 -0.000351527 5 6 0.000475266 0.000068941 -0.000048030 6 6 0.000567910 0.000027569 -0.000113163 7 1 -0.000203922 -0.000002275 0.000175911 8 1 -0.000045848 0.000012936 0.000010443 9 1 -0.000055077 0.000002886 -0.000076838 10 1 -0.000013255 -0.000020606 -0.000002032 11 1 -0.000020707 0.000006294 0.000014784 12 1 -0.000034929 -0.000076616 0.000062490 13 6 -0.000102622 -0.000807438 -0.000044172 14 1 0.000051081 -0.000015433 0.000057323 15 1 -0.000014181 0.000096588 -0.000092114 16 1 -0.000270302 0.000464542 0.000158667 17 6 0.000265242 -0.000125047 0.000276596 18 1 0.000012501 0.000047543 0.000030638 19 1 -0.000151550 -0.000054897 -0.000016294 20 1 -0.000024410 0.000057573 -0.000141637 21 6 -0.001039726 0.001054342 -0.000329530 22 1 0.000899524 0.000544932 0.000176682 23 1 0.000603449 -0.000389921 -0.000460181 24 1 0.000100263 -0.000981717 0.000572093 25 6 -0.000215648 -0.000026523 -0.000159166 26 1 -0.000020667 0.000077842 0.000008291 27 1 -0.000006423 0.000022203 0.000028276 28 6 -0.000102152 0.000224317 0.000024304 29 1 -0.000000323 -0.000004072 0.000020385 30 1 0.000031735 -0.000044682 -0.000000652 31 6 -0.000206157 -0.000285184 0.000147497 32 1 -0.000017163 -0.000008087 -0.000018974 33 6 -0.000248465 -0.000046336 0.000050232 34 6 -0.000688193 -0.000833424 0.000859791 35 1 0.000391950 -0.000070573 -0.000300318 36 1 -0.000254730 0.000236685 -0.000265439 37 1 0.000276599 0.000790755 -0.000097450 38 6 -0.000336201 -0.000384511 0.000281332 39 1 0.000001101 0.000048498 0.000063737 40 7 -0.000187544 0.000740898 -0.000114893 41 1 -0.000013646 -0.000026674 0.000013334 42 1 -0.000029076 -0.000220956 0.000238459 43 1 0.000090434 -0.000086639 -0.000007436 44 1 -0.000000483 -0.000102339 0.000042333 45 1 0.000050556 0.000055564 -0.000068344 46 6 -0.000228607 -0.000232673 -0.000016258 47 1 -0.000025242 -0.000027342 0.000037879 48 1 -0.000008311 -0.000030954 -0.000058860 49 6 -0.000164657 -0.000167618 -0.000023954 50 6 -0.000139863 0.000137433 0.000233935 51 1 0.000002038 -0.000097060 -0.000020627 52 1 -0.000078295 0.000030236 -0.000004104 53 1 -0.000030437 -0.000036333 -0.000059371 54 6 -0.000164959 -0.000234371 -0.000035690 55 1 -0.000004890 0.000001259 0.000028212 56 6 -0.000150928 -0.000035088 0.000035898 57 1 0.000001536 0.000001003 -0.000003946 58 1 -0.000008814 -0.000004512 0.000000242 59 17 0.000541595 -0.000009617 0.000032327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054342 RMS 0.000304140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14285 NET REACTION COORDINATE UP TO THIS POINT = 20.12331 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.042463 0.114662 -0.230347 2 6 0 -2.563209 0.856053 -0.147803 3 6 0 -1.786019 -0.027602 0.701052 4 6 0 -1.408050 -1.326808 0.152008 5 6 0 -2.789848 -2.090699 0.134294 6 6 0 -3.803930 -1.328517 -0.693240 7 1 0 -2.212182 0.744211 -1.178822 8 1 0 -1.050422 -1.258040 -0.877078 9 1 0 -0.690311 -1.864586 0.772778 10 1 0 -2.584623 -3.077827 -0.287383 11 1 0 -3.136619 -2.250955 1.159256 12 1 0 -3.477186 -1.316275 -1.740351 13 6 0 -4.850291 0.852519 -1.301359 14 1 0 -4.308308 0.920567 -2.248223 15 1 0 -5.769065 0.287668 -1.483326 16 1 0 -5.149160 1.856806 -0.993800 17 6 0 -4.783516 0.181534 1.104564 18 1 0 -4.871184 1.209244 1.467279 19 1 0 -5.798086 -0.201111 0.964912 20 1 0 -4.320921 -0.419570 1.890663 21 6 0 -1.571194 0.213207 2.136164 22 1 0 -0.621262 0.773093 2.205284 23 1 0 -2.331726 0.843410 2.593527 24 1 0 -1.431220 -0.716100 2.695208 25 6 0 -2.607742 2.339314 0.223009 26 1 0 -3.540912 2.774030 -0.138729 27 1 0 -2.614470 2.481891 1.306792 28 6 0 -1.446056 3.126205 -0.413841 29 1 0 -1.492399 2.999565 -1.500523 30 1 0 -1.633784 4.190170 -0.222626 31 6 0 0.817558 2.176059 -0.740074 32 1 0 0.466842 1.922200 -1.742089 33 6 0 -0.062509 2.782086 0.080030 34 6 0 0.282007 3.284081 1.457027 35 1 0 -0.565642 3.207762 2.146368 36 1 0 1.132100 2.767006 1.902792 37 1 0 0.542125 4.350356 1.413866 38 6 0 2.262708 1.872113 -0.492899 39 1 0 2.549332 2.078565 0.541703 40 7 0 -6.437153 -3.578629 -0.801818 41 1 0 -6.150475 -4.253554 -1.503140 42 1 0 -6.622943 -4.104049 0.046032 43 1 0 -7.329085 -3.206526 -1.110208 44 1 0 -4.757320 -1.878366 -0.673210 45 1 0 2.859465 2.550207 -1.116546 46 6 0 2.622588 0.418210 -0.842507 47 1 0 2.014631 -0.253903 -0.226926 48 1 0 2.341590 0.229349 -1.887779 49 6 0 4.080572 0.073148 -0.658774 50 6 0 5.034395 0.717901 -1.623270 51 1 0 5.106827 1.797548 -1.448103 52 1 0 6.043951 0.310430 -1.564045 53 1 0 4.682567 0.586062 -2.652059 54 6 0 4.429879 -0.776537 0.319613 55 1 0 3.641482 -1.191638 0.945204 56 6 0 5.791820 -1.270513 0.648447 57 1 0 6.037416 -1.106885 1.698650 58 1 0 6.575352 -0.834442 0.033069 59 17 0 5.880266 -3.064360 0.408955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3147347 0.0956586 0.0801049 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1982.9280429340 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.96D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000001 0.000109 0.000008 Rot= 1.000000 0.000007 -0.000006 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97029914 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15271864D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89862786D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807391 -0.000594060 0.000240839 2 6 -0.000647504 0.000931950 -0.000278738 3 6 0.001588230 -0.000317401 0.000334609 4 6 0.000216500 0.000578279 -0.000353015 5 6 0.000651911 0.000235030 -0.000102894 6 6 -0.000157020 -0.000419707 0.000154072 7 1 0.000304912 -0.000091573 -0.000291950 8 1 -0.000057752 0.000012429 0.000053212 9 1 0.000006786 -0.000040993 0.000087925 10 1 -0.000087468 -0.000020444 -0.000011751 11 1 -0.000097644 -0.000052966 -0.000011793 12 1 0.000080639 0.000053095 -0.000054587 13 6 -0.000241732 0.000532752 0.000194501 14 1 -0.000030690 0.000094247 0.000055813 15 1 0.000039264 -0.000098953 -0.000017237 16 1 0.000249039 -0.000675890 -0.000191178 17 6 0.000229091 -0.000025676 -0.000061615 18 1 0.000010360 -0.000175259 -0.000112167 19 1 0.000148830 0.000132906 -0.000050903 20 1 0.000060662 -0.000035638 0.000066636 21 6 0.002724826 -0.000138505 -0.000309312 22 1 -0.001555398 -0.001171804 -0.000122358 23 1 -0.000749209 0.000379870 0.000596690 24 1 -0.000352299 0.001199900 -0.000682684 25 6 -0.000248781 0.000240236 -0.000086349 26 1 0.000062882 -0.000091502 0.000018402 27 1 0.000022216 -0.000035799 -0.000015930 28 6 -0.000169246 0.000051829 0.000085032 29 1 0.000003198 -0.000030826 -0.000018312 30 1 -0.000015708 -0.000033293 0.000011844 31 6 -0.000328352 -0.000248432 0.000234325 32 1 0.000032014 0.000016426 -0.000008297 33 6 -0.000237223 0.000079277 0.000180444 34 6 -0.000129547 0.001654611 -0.000446644 35 1 0.000213684 0.000022897 -0.000203259 36 1 0.000423310 -0.000326229 0.000334305 37 1 -0.000549321 -0.001334509 0.000181185 38 6 -0.000362059 -0.000323120 0.000439272 39 1 0.000023463 0.000037446 -0.000068522 40 7 -0.000051062 0.000282516 0.000192496 41 1 -0.000014677 0.000075792 0.000084555 42 1 0.000024313 0.000044132 -0.000114181 43 1 -0.000090743 -0.000002045 -0.000027750 44 1 0.000253965 0.000307727 -0.000007271 45 1 0.000053216 0.000019641 -0.000028869 46 6 -0.000208957 -0.000282728 0.000033622 47 1 -0.000041063 -0.000004216 0.000051580 48 1 0.000031186 -0.000024439 -0.000122585 49 6 -0.000170206 -0.000165022 0.000025650 50 6 0.000073187 0.000309460 0.000181830 51 1 0.000039436 -0.000454271 -0.000183939 52 1 -0.000497819 0.000176295 -0.000027141 53 1 0.000103626 0.000047168 0.000130818 54 6 -0.000219670 -0.000253280 -0.000042261 55 1 0.000003681 0.000016487 0.000001415 56 6 -0.000144929 -0.000024537 0.000072480 57 1 0.000024051 -0.000007370 -0.000006271 58 1 0.000029119 -0.000012514 -0.000007691 59 17 0.000535874 -0.000019402 0.000023900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724826 RMS 0.000413775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14464 NET REACTION COORDINATE UP TO THIS POINT = 20.26795 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.043801 0.112419 -0.230352 2 6 0 -2.563751 0.857940 -0.149517 3 6 0 -1.779517 -0.024508 0.698518 4 6 0 -1.403880 -1.323019 0.148299 5 6 0 -2.784832 -2.088867 0.133611 6 6 0 -3.802082 -1.329520 -0.692811 7 1 0 -2.211683 0.746225 -1.181280 8 1 0 -1.050629 -1.252720 -0.882159 9 1 0 -0.683216 -1.860758 0.765464 10 1 0 -2.578963 -3.075877 -0.288295 11 1 0 -3.129981 -2.250154 1.159061 12 1 0 -3.475809 -1.316879 -1.740217 13 6 0 -4.852864 0.849644 -1.300845 14 1 0 -4.311633 0.918025 -2.248221 15 1 0 -5.771211 0.283040 -1.481922 16 1 0 -5.150969 1.852521 -0.993019 17 6 0 -4.780904 0.179932 1.105098 18 1 0 -4.868081 1.207488 1.466404 19 1 0 -5.795292 -0.202456 0.967170 20 1 0 -4.316185 -0.420747 1.890482 21 6 0 -1.566176 0.216343 2.132991 22 1 0 -0.621216 0.772139 2.205696 23 1 0 -2.331011 0.843506 2.593494 24 1 0 -1.428034 -0.711652 2.688442 25 6 0 -2.609923 2.340543 0.221894 26 1 0 -3.542694 2.774403 -0.141451 27 1 0 -2.618341 2.482277 1.305732 28 6 0 -1.447492 3.127622 -0.413208 29 1 0 -1.493270 3.002173 -1.500052 30 1 0 -1.635076 4.191278 -0.220721 31 6 0 0.814775 2.173458 -0.738009 32 1 0 0.464075 1.918186 -1.739760 33 6 0 -0.064274 2.782700 0.080854 34 6 0 0.280995 3.285637 1.456958 35 1 0 -0.568166 3.212353 2.143452 36 1 0 1.127803 2.763467 1.907812 37 1 0 0.541383 4.347589 1.415375 38 6 0 2.259431 1.868547 -0.489450 39 1 0 2.544523 2.072527 0.546144 40 7 0 -6.438485 -3.575324 -0.800718 41 1 0 -6.153158 -4.246127 -1.506321 42 1 0 -6.621048 -4.105575 0.045154 43 1 0 -7.331711 -3.202732 -1.104625 44 1 0 -4.754168 -1.878873 -0.670514 45 1 0 2.857668 2.548107 -1.110463 46 6 0 2.620054 0.415432 -0.842441 47 1 0 2.011442 -0.259034 -0.229390 48 1 0 2.341235 0.228932 -1.889211 49 6 0 4.078324 0.071862 -0.657992 50 6 0 5.031903 0.718065 -1.621675 51 1 0 5.108257 1.795743 -1.445808 52 1 0 6.038515 0.307385 -1.564461 53 1 0 4.679240 0.589092 -2.650146 54 6 0 4.427926 -0.778983 0.319353 55 1 0 3.639456 -1.196354 0.943625 56 6 0 5.790446 -1.271016 0.649030 57 1 0 6.034968 -1.107383 1.699478 58 1 0 6.573876 -0.833505 0.034484 59 17 0 5.881991 -3.064626 0.409100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3149931 0.0956879 0.0801300 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1983.2840165449 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.96D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000078 -0.000053 0.000002 Rot= 1.000000 -0.000018 -0.000000 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97035928 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15299497D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89906769D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667637 0.000240176 -0.000168414 2 6 0.000350285 -0.000370254 -0.000157101 3 6 -0.000793935 0.000886200 -0.000837169 4 6 0.000506632 0.000341980 -0.000667765 5 6 0.000442181 0.000087469 -0.000031710 6 6 0.000693571 0.000004614 0.000145777 7 1 -0.000159698 0.000066168 0.000218700 8 1 0.000046554 -0.000093254 0.000037174 9 1 0.000045260 -0.000136748 0.000155486 10 1 -0.000012938 0.000043913 0.000013319 11 1 -0.000006467 0.000032947 -0.000032955 12 1 -0.000091502 0.000026167 0.000016035 13 6 -0.000084297 -0.000550153 -0.000032936 14 1 -0.000061703 0.000051294 0.000120286 15 1 0.000179119 0.000146425 -0.000007327 16 1 -0.000133980 0.000149750 0.000033953 17 6 0.000194140 -0.000345801 0.000170412 18 1 -0.000028531 0.000186366 0.000112536 19 1 -0.000186788 -0.000041610 0.000051523 20 1 -0.000049037 0.000044087 0.000010176 21 6 -0.001349285 0.000232406 -0.000090228 22 1 0.001507111 0.000930639 0.000197035 23 1 0.000510391 -0.000338517 -0.000430787 24 1 -0.000001428 -0.000717892 0.000465416 25 6 -0.000170029 0.000028992 -0.000168950 26 1 -0.000010414 0.000033360 0.000011437 27 1 0.000018459 0.000012792 0.000013211 28 6 -0.000163838 0.000192452 0.000041266 29 1 -0.000003192 -0.000020155 -0.000005658 30 1 -0.000001091 0.000045758 -0.000020672 31 6 -0.000286446 -0.000248196 0.000145706 32 1 0.000043226 0.000033516 0.000045710 33 6 -0.000179450 -0.000059260 0.000064872 34 6 0.000017679 -0.001422699 0.000372565 35 1 -0.000288950 -0.000113274 0.000213281 36 1 -0.000392559 0.000455308 -0.000388330 37 1 0.000422287 0.001133955 -0.000091113 38 6 -0.000279247 -0.000384163 0.000314215 39 1 0.000010672 0.000002576 -0.000118707 40 7 -0.000082380 0.000225556 0.000457672 41 1 0.000031848 -0.000020625 -0.000000108 42 1 0.000045793 0.000185115 -0.000320054 43 1 -0.000127791 0.000008991 -0.000000696 44 1 -0.000348227 -0.000356275 -0.000099814 45 1 -0.000036978 -0.000044761 0.000027289 46 6 -0.000302646 -0.000317967 -0.000077746 47 1 0.000117260 0.000155805 -0.000075113 48 1 0.000020363 0.000059329 0.000185201 49 6 -0.000363312 -0.000208074 0.000079230 50 6 -0.000639621 -0.000350458 0.000050046 51 1 -0.000011206 0.000500275 0.000145867 52 1 0.000579025 -0.000166289 0.000003791 53 1 -0.000040922 -0.000021221 -0.000090402 54 6 -0.000245994 -0.000232573 -0.000016775 55 1 0.000086796 0.000073732 -0.000055897 56 6 -0.000158633 -0.000039748 0.000052892 57 1 0.000019639 0.000003276 -0.000001147 58 1 0.000009163 -0.000006588 -0.000001860 59 17 0.000527426 -0.000014831 0.000017353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507111 RMS 0.000331054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Point Number: 138 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13920 NET REACTION COORDINATE UP TO THIS POINT = 20.40714 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.041125 0.111799 -0.229656 2 6 0 -2.564034 0.859852 -0.151839 3 6 0 -1.779271 -0.021146 0.694701 4 6 0 -1.399441 -1.319030 0.143827 5 6 0 -2.778955 -2.087647 0.132528 6 6 0 -3.799281 -1.330969 -0.692039 7 1 0 -2.213725 0.749802 -1.183946 8 1 0 -1.047163 -1.249195 -0.886941 9 1 0 -0.676962 -1.854821 0.761496 10 1 0 -2.571618 -3.074444 -0.288728 11 1 0 -3.121319 -2.248192 1.158877 12 1 0 -3.475305 -1.317412 -1.740172 13 6 0 -4.853336 0.846896 -1.299345 14 1 0 -4.314317 0.916211 -2.247351 15 1 0 -5.770637 0.279115 -1.478927 16 1 0 -5.153441 1.849466 -0.991404 17 6 0 -4.778803 0.177858 1.106652 18 1 0 -4.866561 1.205361 1.469135 19 1 0 -5.793197 -0.205242 0.969517 20 1 0 -4.313300 -0.422513 1.891798 21 6 0 -1.563506 0.218124 2.130095 22 1 0 -0.617663 0.781706 2.200481 23 1 0 -2.327573 0.843085 2.589860 24 1 0 -1.421489 -0.709443 2.685980 25 6 0 -2.611938 2.342293 0.220071 26 1 0 -3.544459 2.775836 -0.144511 27 1 0 -2.621960 2.483821 1.303968 28 6 0 -1.448898 3.129830 -0.413194 29 1 0 -1.493829 3.005592 -1.500228 30 1 0 -1.635698 4.193580 -0.219708 31 6 0 0.812039 2.171152 -0.735898 32 1 0 0.461854 1.916312 -1.737719 33 6 0 -0.066662 2.782351 0.081953 34 6 0 0.278832 3.285117 1.458086 35 1 0 -0.572518 3.219635 2.144206 36 1 0 1.122405 2.763233 1.908759 37 1 0 0.548350 4.347873 1.412942 38 6 0 2.256277 1.864779 -0.486530 39 1 0 2.540640 2.066366 0.549517 40 7 0 -6.439373 -3.571449 -0.799542 41 1 0 -6.158823 -4.237854 -1.512039 42 1 0 -6.613581 -4.105625 0.044774 43 1 0 -7.336034 -3.197170 -1.093298 44 1 0 -4.751298 -1.883001 -0.669667 45 1 0 2.855218 2.545349 -1.105305 46 6 0 2.617364 0.412655 -0.842250 47 1 0 2.009067 -0.262424 -0.230451 48 1 0 2.338405 0.228249 -1.888879 49 6 0 4.075587 0.069273 -0.657954 50 6 0 5.029331 0.717296 -1.620461 51 1 0 5.106291 1.795186 -1.439674 52 1 0 6.036840 0.305867 -1.565693 53 1 0 4.675625 0.593116 -2.649112 54 6 0 4.425757 -0.781478 0.319150 55 1 0 3.637634 -1.199857 0.942735 56 6 0 5.788872 -1.271311 0.649699 57 1 0 6.032134 -1.107516 1.700439 58 1 0 6.572048 -0.832050 0.036094 59 17 0 5.884160 -3.064578 0.409345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3152821 0.0957240 0.0801627 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1983.6888492258 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.95D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000006 0.000116 0.000034 Rot= 1.000000 -0.000001 -0.000007 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97041342 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15292501D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90190312D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433706 -0.000227147 -0.000062817 2 6 -0.000124618 0.000156014 -0.000170243 3 6 0.000944551 -0.000084201 -0.000000303 4 6 0.000291750 0.000466531 -0.000210098 5 6 0.000628697 0.000056471 -0.000073652 6 6 0.000164870 0.000040964 -0.000069141 7 1 -0.000012086 -0.000061464 0.000016942 8 1 -0.000004292 -0.000004139 0.000030584 9 1 -0.000166220 0.000081649 -0.000071269 10 1 -0.000053341 -0.000087173 -0.000012886 11 1 -0.000067069 -0.000044049 0.000045125 12 1 0.000023753 -0.000018980 0.000017865 13 6 -0.000182424 -0.000155095 0.000263908 14 1 0.000155037 0.000071603 -0.000138418 15 1 -0.000071408 -0.000086889 -0.000024978 16 1 -0.000028987 -0.000002624 -0.000000792 17 6 0.000415317 -0.000056875 0.000109849 18 1 -0.000014303 -0.000012405 -0.000022057 19 1 -0.000022689 -0.000015899 -0.000054515 20 1 -0.000022337 -0.000002331 -0.000001565 21 6 0.001448639 0.001122572 -0.001003511 22 1 -0.000836681 -0.000768976 -0.000028570 23 1 -0.000542056 0.000363821 0.000352031 24 1 0.000057352 -0.000432395 0.000207516 25 6 -0.000282575 0.000141870 -0.000119050 26 1 0.000018256 -0.000012501 0.000024286 27 1 0.000023747 -0.000013675 -0.000000928 28 6 -0.000114329 0.000143922 0.000052331 29 1 0.000005980 -0.000021338 0.000003417 30 1 0.000017141 -0.000067487 -0.000007296 31 6 -0.000276198 -0.000222663 0.000220867 32 1 -0.000005038 0.000018633 -0.000084193 33 6 -0.000185211 -0.000031067 0.000084292 34 6 -0.000892383 0.001558803 -0.000354974 35 1 0.000343380 -0.000071385 -0.000182082 36 1 0.000782009 -0.000707400 0.000497005 37 1 -0.000384505 -0.000640523 0.000062018 38 6 -0.000336599 -0.000379168 0.000327843 39 1 0.000027852 0.000042887 0.000036950 40 7 -0.000289334 0.000558247 -0.000503542 41 1 -0.000216385 0.000305088 0.000412423 42 1 -0.000045792 -0.000202419 0.000122333 43 1 0.000421972 -0.000270789 0.000104684 44 1 0.000267645 0.000196757 0.000080115 45 1 0.000040876 0.000087309 -0.000069539 46 6 -0.000218290 -0.000185261 0.000009542 47 1 -0.000044220 -0.000088250 0.000081856 48 1 -0.000007858 -0.000016123 -0.000085337 49 6 -0.000157996 -0.000167064 -0.000038276 50 6 -0.000154306 0.000190547 0.000289268 51 1 0.000018265 -0.000126471 -0.000042424 52 1 -0.000071723 0.000033573 -0.000002783 53 1 -0.000027970 -0.000046427 -0.000092977 54 6 -0.000150195 -0.000231875 -0.000036375 55 1 -0.000030049 -0.000002602 0.000060282 56 6 -0.000161362 -0.000038960 0.000063244 57 1 0.000014272 0.000004949 -0.000011998 58 1 0.000005624 -0.000003895 -0.000011699 59 17 0.000517556 -0.000034225 0.000011709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558803 RMS 0.000311719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Point Number: 139 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14276 NET REACTION COORDINATE UP TO THIS POINT = 20.54990 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.041725 0.110755 -0.229801 2 6 0 -2.564061 0.860716 -0.153810 3 6 0 -1.774372 -0.018382 0.691735 4 6 0 -1.394643 -1.315626 0.140773 5 6 0 -2.773264 -2.085970 0.131337 6 6 0 -3.795383 -1.329810 -0.692165 7 1 0 -2.216564 0.751026 -1.186289 8 1 0 -1.043023 -1.246357 -0.890243 9 1 0 -0.671560 -1.850508 0.758190 10 1 0 -2.565680 -3.072724 -0.290465 11 1 0 -3.114352 -2.247219 1.158157 12 1 0 -3.473270 -1.316469 -1.740725 13 6 0 -4.856586 0.844324 -1.298260 14 1 0 -4.317348 0.916469 -2.247064 15 1 0 -5.772620 0.273517 -1.477358 16 1 0 -5.159573 1.846305 -0.989481 17 6 0 -4.777263 0.175291 1.107596 18 1 0 -4.867307 1.202632 1.470898 19 1 0 -5.791140 -0.210544 0.971355 20 1 0 -4.309758 -0.424612 1.891844 21 6 0 -1.559219 0.221991 2.126410 22 1 0 -0.617387 0.786230 2.198632 23 1 0 -2.328684 0.842241 2.589038 24 1 0 -1.410831 -0.708821 2.681354 25 6 0 -2.613794 2.343056 0.218545 26 1 0 -3.546138 2.776349 -0.146661 27 1 0 -2.624463 2.484067 1.302464 28 6 0 -1.450249 3.131258 -0.413084 29 1 0 -1.494216 3.008030 -1.500284 30 1 0 -1.636784 4.194777 -0.218715 31 6 0 0.809221 2.168595 -0.733815 32 1 0 0.459334 1.913918 -1.735848 33 6 0 -0.068599 2.782743 0.082831 34 6 0 0.276659 3.287136 1.458527 35 1 0 -0.575604 3.224982 2.141226 36 1 0 1.116517 2.755557 1.915537 37 1 0 0.550109 4.346726 1.413852 38 6 0 2.253045 1.861085 -0.483674 39 1 0 2.537026 2.061373 0.552681 40 7 0 -6.440057 -3.567197 -0.798028 41 1 0 -6.159143 -4.229230 -1.512737 42 1 0 -6.609715 -4.107042 0.044382 43 1 0 -7.338626 -3.198051 -1.087456 44 1 0 -4.746548 -1.882205 -0.667026 45 1 0 2.852195 2.542841 -1.101119 46 6 0 2.614479 0.409690 -0.841524 47 1 0 2.006916 -0.266843 -0.230392 48 1 0 2.335246 0.226809 -1.888332 49 6 0 4.072983 0.066941 -0.657613 50 6 0 5.026535 0.717453 -1.618704 51 1 0 5.101940 1.795372 -1.436151 52 1 0 6.035052 0.307330 -1.564092 53 1 0 4.673323 0.593719 -2.648014 54 6 0 4.423578 -0.784206 0.319049 55 1 0 3.635804 -1.203473 0.942476 56 6 0 5.787242 -1.272050 0.650171 57 1 0 6.029726 -1.107971 1.701040 58 1 0 6.569937 -0.831167 0.037086 59 17 0 5.886208 -3.065038 0.409364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3155734 0.0957567 0.0801916 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1984.0280502278 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.94D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000067 -0.000050 0.000074 Rot= 1.000000 -0.000015 -0.000003 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97045740 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15405238D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90288057D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446074 0.000379693 0.000275017 2 6 -0.000289067 0.000167639 0.000404367 3 6 -0.000175861 0.000585578 -0.000628655 4 6 0.000563462 0.000171737 -0.000241394 5 6 0.000453338 0.000256285 -0.000171022 6 6 -0.000029030 -0.000657462 0.000089117 7 1 0.000152167 -0.000051324 -0.000303678 8 1 -0.000047944 0.000017611 0.000015799 9 1 -0.000021040 -0.000017141 -0.000047641 10 1 -0.000040517 0.000078802 0.000010004 11 1 -0.000018056 0.000019680 -0.000046721 12 1 0.000021374 0.000016419 -0.000035091 13 6 -0.000066528 0.000069691 -0.000189452 14 1 -0.000248418 -0.000029203 0.000373197 15 1 0.000178545 0.000089867 -0.000071187 16 1 0.000065475 -0.000306354 -0.000041594 17 6 0.000100957 -0.000082108 0.000124310 18 1 0.000032217 -0.000201354 -0.000145716 19 1 0.000151115 0.000097424 0.000005276 20 1 0.000025085 0.000006716 0.000013234 21 6 -0.000282058 -0.001077243 0.000905906 22 1 0.000543500 0.000386462 0.000095763 23 1 0.000631314 -0.000459683 -0.000353946 24 1 -0.000457647 0.001290259 -0.000650096 25 6 -0.000104194 0.000058821 -0.000167402 26 1 -0.000021079 -0.000033721 -0.000006108 27 1 -0.000014796 -0.000016141 0.000033290 28 6 -0.000103395 0.000136087 -0.000041660 29 1 -0.000014745 -0.000018624 0.000012735 30 1 -0.000012722 -0.000005366 -0.000002202 31 6 -0.000229522 -0.000158012 0.000210683 32 1 -0.000023148 -0.000032782 -0.000018616 33 6 -0.000181212 0.000044723 0.000033193 34 6 0.001248259 -0.001556691 0.000485142 35 1 -0.000604578 -0.000001314 0.000448963 36 1 -0.001102256 0.001083001 -0.000854662 37 1 0.000264280 0.000448735 0.000004939 38 6 -0.000306698 -0.000276773 0.000257020 39 1 -0.000003570 0.000045724 0.000082730 40 7 0.000308455 0.000209575 0.001011372 41 1 0.000208963 -0.000349643 -0.000435450 42 1 0.000072441 0.000188139 -0.000208108 43 1 -0.000704076 0.000341505 -0.000226740 44 1 0.000033836 -0.000160981 -0.000125135 45 1 0.000047197 0.000029417 -0.000050891 46 6 -0.000198282 -0.000258280 0.000050705 47 1 -0.000041252 -0.000018318 0.000026078 48 1 0.000015937 -0.000043643 -0.000093153 49 6 -0.000141401 -0.000134241 0.000041715 50 6 -0.000019731 0.000116207 0.000090210 51 1 -0.000000551 -0.000265072 -0.000114511 52 1 -0.000351323 0.000119521 0.000000229 53 1 0.000076231 0.000041655 0.000144612 54 6 -0.000130413 -0.000188023 -0.000043774 55 1 -0.000044918 -0.000027160 0.000025663 56 6 -0.000110251 -0.000031280 0.000031874 57 1 0.000007398 -0.000005041 -0.000001013 58 1 0.000001209 -0.000011979 -0.000003542 59 17 0.000491448 -0.000022016 0.000016019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556691 RMS 0.000340581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Point Number: 140 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14365 NET REACTION COORDINATE UP TO THIS POINT = 20.69355 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.039008 0.110866 -0.229318 2 6 0 -2.565433 0.862360 -0.155052 3 6 0 -1.772537 -0.015370 0.688719 4 6 0 -1.390405 -1.311590 0.136679 5 6 0 -2.767740 -2.084375 0.129806 6 6 0 -3.793972 -1.332117 -0.691962 7 1 0 -2.216561 0.753786 -1.188734 8 1 0 -1.041628 -1.240321 -0.895285 9 1 0 -0.664127 -1.844855 0.751118 10 1 0 -2.558075 -3.070538 -0.292092 11 1 0 -3.105793 -2.246238 1.157443 12 1 0 -3.471829 -1.317155 -1.740823 13 6 0 -4.857211 0.842367 -1.297155 14 1 0 -4.320270 0.914389 -2.245758 15 1 0 -5.772310 0.269463 -1.475216 16 1 0 -5.161796 1.843051 -0.987911 17 6 0 -4.773358 0.173923 1.108694 18 1 0 -4.864240 1.200649 1.470737 19 1 0 -5.786405 -0.214026 0.973892 20 1 0 -4.303493 -0.425352 1.892195 21 6 0 -1.555768 0.223797 2.124100 22 1 0 -0.614182 0.790038 2.196476 23 1 0 -2.322020 0.844258 2.584337 24 1 0 -1.411929 -0.701577 2.677137 25 6 0 -2.616068 2.344469 0.216881 26 1 0 -3.548193 2.776777 -0.150273 27 1 0 -2.629130 2.485563 1.300839 28 6 0 -1.451693 3.132682 -0.413243 29 1 0 -1.495196 3.010779 -1.500544 30 1 0 -1.637866 4.196037 -0.217640 31 6 0 0.806441 2.166370 -0.732081 32 1 0 0.456236 1.910439 -1.733850 33 6 0 -0.070999 2.782302 0.083660 34 6 0 0.275268 3.286496 1.459187 35 1 0 -0.579597 3.232767 2.143820 36 1 0 1.112313 2.761003 1.912784 37 1 0 0.553944 4.346151 1.411191 38 6 0 2.249646 1.857419 -0.480310 39 1 0 2.530843 2.054103 0.558069 40 7 0 -6.441090 -3.564055 -0.796530 41 1 0 -6.164121 -4.219125 -1.520993 42 1 0 -6.601152 -4.110590 0.043188 43 1 0 -7.344254 -3.192771 -1.074908 44 1 0 -4.742714 -1.887073 -0.665948 45 1 0 2.850589 2.540956 -1.094400 46 6 0 2.611795 0.406697 -0.841445 47 1 0 2.003844 -0.272450 -0.232595 48 1 0 2.333944 0.225482 -1.889281 49 6 0 4.070705 0.065470 -0.656884 50 6 0 5.023757 0.717631 -1.617083 51 1 0 5.099597 1.794738 -1.433979 52 1 0 6.030997 0.306665 -1.562875 53 1 0 4.669911 0.594889 -2.646026 54 6 0 4.421658 -0.786622 0.318863 55 1 0 3.633635 -1.209178 0.940595 56 6 0 5.785868 -1.272474 0.650679 57 1 0 6.027086 -1.108398 1.701837 58 1 0 6.568152 -0.830010 0.038309 59 17 0 5.887830 -3.065128 0.409577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3158486 0.0957988 0.0802270 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1984.5143589812 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.94D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000000 0.000081 -0.000039 Rot= 1.000000 0.000001 -0.000004 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97048838 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15343373D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90371750D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473955 -0.000657084 -0.000171844 2 6 0.000387469 -0.000025693 -0.000763447 3 6 0.000487668 0.000280478 -0.000001819 4 6 0.000267060 0.000562411 -0.000635430 5 6 0.000621228 -0.000042831 -0.000088282 6 6 0.001180945 0.000719815 0.000033139 7 1 -0.000198687 0.000026536 0.000479611 8 1 -0.000072056 -0.000032772 0.000064477 9 1 0.000015907 -0.000123106 0.000167955 10 1 -0.000054121 -0.000046575 0.000028260 11 1 -0.000093808 -0.000026033 0.000000726 12 1 -0.000134697 -0.000086473 0.000081950 13 6 -0.000470747 -0.000535513 0.000461636 14 1 0.000223993 0.000136138 -0.000345424 15 1 0.000241245 0.000131002 0.000036269 16 1 -0.000041235 0.000096397 -0.000012275 17 6 0.000263233 -0.000558766 -0.000009176 18 1 -0.000079060 0.000313828 0.000206303 19 1 0.000045421 0.000087254 -0.000021049 20 1 -0.000025667 0.000114783 0.000017219 21 6 0.000495339 0.001859528 -0.002147406 22 1 0.000231069 -0.000168664 -0.000021087 23 1 -0.000980680 0.000740158 0.000548873 24 1 0.000415325 -0.002226028 0.001258640 25 6 -0.000277382 0.000141791 -0.000105683 26 1 0.000044743 0.000010903 0.000025378 27 1 0.000032821 0.000020496 -0.000003461 28 6 -0.000212334 0.000129169 0.000129129 29 1 0.000011735 -0.000047827 -0.000009940 30 1 0.000027424 -0.000007366 -0.000012687 31 6 -0.000310127 -0.000337980 0.000091304 32 1 0.000075493 0.000076490 0.000034572 33 6 -0.000268458 0.000001264 0.000166221 34 6 -0.002565216 0.002109888 -0.000541517 35 1 0.000957661 -0.000252130 -0.000654060 36 1 0.001761009 -0.001502522 0.001161155 37 1 -0.000284119 -0.000224531 -0.000059499 38 6 -0.000285622 -0.000395109 0.000488697 39 1 0.000026016 0.000011014 -0.000290186 40 7 -0.000513630 0.000405963 -0.000349600 41 1 -0.000264395 0.000324824 0.000488679 42 1 -0.000018547 -0.000001600 -0.000207815 43 1 0.000685840 -0.000360920 0.000207223 44 1 -0.000461824 -0.000089686 -0.000009744 45 1 -0.000015636 -0.000053263 0.000059782 46 6 -0.000340795 -0.000387151 0.000043869 47 1 0.000165859 0.000259985 -0.000110873 48 1 0.000052309 0.000082949 0.000111922 49 6 -0.000386918 -0.000234443 0.000135204 50 6 -0.000451072 -0.000110091 0.000111236 51 1 0.000027631 0.000141464 0.000013800 52 1 0.000233345 -0.000021843 -0.000041607 53 1 0.000066245 0.000013701 -0.000026741 54 6 -0.000355601 -0.000326670 0.000049400 55 1 0.000185820 0.000162589 -0.000125529 56 6 -0.000175905 -0.000047924 0.000082316 57 1 0.000037860 0.000013175 -0.000005173 58 1 0.000047919 -0.000000976 -0.000008058 59 17 0.000496662 -0.000042423 -0.000005537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565216 RMS 0.000519440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Point Number: 141 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14159 NET REACTION COORDINATE UP TO THIS POINT = 20.83514 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.039862 0.108011 -0.229494 2 6 0 -2.564652 0.863680 -0.156282 3 6 0 -1.769969 -0.012548 0.686643 4 6 0 -1.387270 -1.307924 0.133096 5 6 0 -2.762867 -2.083689 0.128809 6 6 0 -3.790722 -1.332603 -0.691748 7 1 0 -2.219656 0.755368 -1.189728 8 1 0 -1.042086 -1.234658 -0.899864 9 1 0 -0.658006 -1.840327 0.745112 10 1 0 -2.551752 -3.069418 -0.293285 11 1 0 -3.099584 -2.245895 1.156772 12 1 0 -3.472608 -1.319464 -1.741491 13 6 0 -4.859100 0.839441 -1.295751 14 1 0 -4.322688 0.915551 -2.245643 15 1 0 -5.772476 0.265739 -1.473888 16 1 0 -5.165124 1.838858 -0.984052 17 6 0 -4.770810 0.171754 1.109528 18 1 0 -4.863152 1.199134 1.472613 19 1 0 -5.783385 -0.216381 0.977130 20 1 0 -4.298551 -0.425449 1.893088 21 6 0 -1.553838 0.226739 2.121349 22 1 0 -0.613133 0.796963 2.192906 23 1 0 -2.326041 0.842883 2.585279 24 1 0 -1.400611 -0.704502 2.676357 25 6 0 -2.617668 2.345614 0.215767 26 1 0 -3.549252 2.777096 -0.153844 27 1 0 -2.633002 2.487315 1.299640 28 6 0 -1.452800 3.134065 -0.412989 29 1 0 -1.495619 3.012200 -1.500398 30 1 0 -1.638535 4.197546 -0.217417 31 6 0 0.804391 2.164356 -0.730419 32 1 0 0.454641 1.908250 -1.732157 33 6 0 -0.072391 2.782993 0.084179 34 6 0 0.273543 3.289508 1.458918 35 1 0 -0.579821 3.235737 2.139782 36 1 0 1.108772 2.752635 1.919799 37 1 0 0.555979 4.346925 1.410945 38 6 0 2.247307 1.854560 -0.477512 39 1 0 2.527346 2.049313 0.561070 40 7 0 -6.441843 -3.560353 -0.795928 41 1 0 -6.173906 -4.206800 -1.532940 42 1 0 -6.584921 -4.117057 0.040510 43 1 0 -7.351478 -3.189904 -1.054890 44 1 0 -4.740657 -1.889446 -0.665716 45 1 0 2.849612 2.539102 -1.088949 46 6 0 2.609826 0.404727 -0.841015 47 1 0 2.001616 -0.274242 -0.233572 48 1 0 2.332702 0.225620 -1.889244 49 6 0 4.068507 0.063604 -0.656360 50 6 0 5.021572 0.716772 -1.615967 51 1 0 5.100901 1.792743 -1.429424 52 1 0 6.027572 0.303064 -1.565184 53 1 0 4.666417 0.599269 -2.644760 54 6 0 4.419925 -0.788817 0.318838 55 1 0 3.632361 -1.211716 0.939918 56 6 0 5.784589 -1.273025 0.651294 57 1 0 6.024904 -1.108876 1.702672 58 1 0 6.566833 -0.829185 0.039775 59 17 0 5.889259 -3.065427 0.409623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3160446 0.0958277 0.0802499 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1984.7754774661 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.93D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000010 -0.000020 0.000056 Rot= 1.000000 -0.000019 -0.000009 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97052853 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15420452D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90654159D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627166 0.000369908 0.000085039 2 6 -0.000362772 0.000060311 0.000041877 3 6 0.000057716 0.000253925 -0.000435572 4 6 0.000449582 0.000430722 -0.000535690 5 6 0.000651133 0.000111348 -0.000150401 6 6 -0.000461001 -0.000704903 -0.000077071 7 1 0.000208627 -0.000032179 -0.000297740 8 1 0.000043452 -0.000114410 0.000066446 9 1 -0.000068515 -0.000064584 0.000087870 10 1 -0.000100657 -0.000052162 -0.000000402 11 1 -0.000061537 -0.000016176 0.000038265 12 1 0.000186191 0.000153112 -0.000055074 13 6 0.000258338 -0.000018638 -0.000116803 14 1 -0.000110503 -0.000045278 0.000325065 15 1 -0.000316622 -0.000212068 -0.000142731 16 1 -0.000085279 0.000135334 -0.000006358 17 6 0.000242484 0.000142716 0.000572428 18 1 0.000097895 -0.000248470 -0.000235231 19 1 -0.000366406 -0.000196854 -0.000014103 20 1 -0.000073922 -0.000041518 -0.000043105 21 6 0.000795374 -0.000824644 0.001390981 22 1 -0.000611456 -0.000360834 0.000070100 23 1 0.000746531 -0.000463687 -0.000363321 24 1 -0.000500205 0.001866689 -0.001084565 25 6 -0.000343569 0.000091191 -0.000203499 26 1 0.000040764 0.000014517 0.000065800 27 1 0.000049615 -0.000033592 -0.000013203 28 6 -0.000124174 0.000175392 -0.000077968 29 1 -0.000007681 -0.000013053 0.000023151 30 1 -0.000000399 -0.000051703 -0.000009620 31 6 -0.000245397 -0.000118113 0.000241693 32 1 0.000008681 -0.000005906 -0.000016007 33 6 -0.000123020 0.000060746 -0.000015660 34 6 0.001975192 -0.001644210 0.000400729 35 1 -0.000999332 0.000052373 0.000685130 36 1 -0.001340100 0.001319061 -0.001033466 37 1 0.000183756 0.000242145 0.000054058 38 6 -0.000308069 -0.000337916 0.000268040 39 1 0.000045795 0.000042886 0.000017341 40 7 -0.000459807 -0.000152830 -0.000862702 41 1 -0.000549917 0.000915598 0.001165579 42 1 -0.000040459 0.000123669 -0.000426296 43 1 0.000947779 -0.000513011 0.000263597 44 1 0.000529787 0.000351007 0.000168343 45 1 -0.000040230 0.000022078 -0.000048745 46 6 -0.000221752 -0.000094986 -0.000090257 47 1 -0.000053468 -0.000139796 0.000096252 48 1 0.000004361 0.000020723 0.000044748 49 6 -0.000243756 -0.000192171 -0.000001859 50 6 -0.000478468 -0.000129859 0.000174917 51 1 0.000020331 0.000339657 0.000102796 52 1 0.000412800 -0.000115854 0.000008455 53 1 -0.000068603 -0.000072390 -0.000167887 54 6 -0.000114062 -0.000170158 -0.000072896 55 1 -0.000073334 -0.000018026 0.000104363 56 6 -0.000153663 -0.000040761 0.000058784 57 1 0.000021339 0.000000142 -0.000011530 58 1 0.000007633 -0.000011670 -0.000011731 59 17 0.000495814 -0.000042839 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975192 RMS 0.000437136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Point Number: 142 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13801 NET REACTION COORDINATE UP TO THIS POINT = 20.97315 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.037529 0.108830 -0.228293 2 6 0 -2.565758 0.864777 -0.159159 3 6 0 -1.768015 -0.009934 0.683122 4 6 0 -1.382729 -1.304769 0.129278 5 6 0 -2.757267 -2.082482 0.127229 6 6 0 -3.787257 -1.332007 -0.691742 7 1 0 -2.220019 0.757722 -1.193295 8 1 0 -1.038322 -1.232058 -0.903909 9 1 0 -0.652295 -1.835638 0.741505 10 1 0 -2.546142 -3.068186 -0.295143 11 1 0 -3.092029 -2.244977 1.155842 12 1 0 -3.468339 -1.316410 -1.741422 13 6 0 -4.860665 0.837423 -1.294347 14 1 0 -4.324676 0.913849 -2.243664 15 1 0 -5.773152 0.259774 -1.472348 16 1 0 -5.170900 1.836721 -0.983411 17 6 0 -4.770207 0.169120 1.111643 18 1 0 -4.864364 1.195804 1.473688 19 1 0 -5.782083 -0.224029 0.979268 20 1 0 -4.295443 -0.427129 1.894297 21 6 0 -1.549961 0.228867 2.118602 22 1 0 -0.610654 0.795431 2.191109 23 1 0 -2.319224 0.845529 2.581569 24 1 0 -1.401536 -0.698669 2.671199 25 6 0 -2.619849 2.346689 0.213494 26 1 0 -3.551032 2.778584 -0.156387 27 1 0 -2.635757 2.487730 1.297377 28 6 0 -1.454125 3.135539 -0.413409 29 1 0 -1.495949 3.014901 -1.500932 30 1 0 -1.639404 4.198832 -0.216822 31 6 0 0.801981 2.162409 -0.728541 32 1 0 0.452836 1.906549 -1.730493 33 6 0 -0.074538 2.782759 0.085004 34 6 0 0.272215 3.288588 1.459714 35 1 0 -0.583924 3.240799 2.142018 36 1 0 1.105484 2.756974 1.918126 37 1 0 0.557420 4.346011 1.409450 38 6 0 2.244355 1.851210 -0.474729 39 1 0 2.524176 2.044173 0.564160 40 7 0 -6.443017 -3.556450 -0.794146 41 1 0 -6.174914 -4.193947 -1.535276 42 1 0 -6.574761 -4.121504 0.038755 43 1 0 -7.356807 -3.195200 -1.042917 44 1 0 -4.735997 -1.886983 -0.662561 45 1 0 2.846815 2.536510 -1.084809 46 6 0 2.607172 0.402120 -0.840533 47 1 0 1.999476 -0.278713 -0.234000 48 1 0 2.329718 0.224880 -1.888821 49 6 0 4.066060 0.061145 -0.656298 50 6 0 5.019262 0.716957 -1.614405 51 1 0 5.095826 1.793831 -1.423989 52 1 0 6.027777 0.305559 -1.564018 53 1 0 4.664701 0.601049 -2.644051 54 6 0 4.417920 -0.791035 0.318929 55 1 0 3.630672 -1.214383 0.940174 56 6 0 5.783065 -1.273536 0.651963 57 1 0 6.022524 -1.109293 1.703520 58 1 0 6.564976 -0.828296 0.041051 59 17 0 5.890927 -3.065654 0.409835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3163359 0.0958609 0.0802804 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1985.1603338284 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.93D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000001 0.000047 0.000038 Rot= 1.000000 -0.000001 -0.000004 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97059018 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15463013D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90656630D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308982 -0.000236923 0.000002682 2 6 -0.000012625 0.000383990 0.000097259 3 6 0.000636354 0.000186464 -0.000157778 4 6 0.000380043 0.000462920 -0.000228842 5 6 0.000528269 0.000244675 -0.000159985 6 6 0.000476292 0.000114378 0.000156277 7 1 -0.000076804 -0.000061645 0.000115464 8 1 0.000012120 -0.000035581 0.000030571 9 1 -0.000106041 -0.000003741 0.000003580 10 1 -0.000051613 0.000016374 -0.000003157 11 1 -0.000078861 -0.000013325 0.000006288 12 1 -0.000130212 -0.000055124 0.000018361 13 6 -0.000670499 -0.000145187 0.000319315 14 1 0.000042992 0.000103428 -0.000106093 15 1 0.000414890 0.000216139 0.000048356 16 1 0.000165759 -0.000374478 -0.000118392 17 6 0.000411242 -0.000483724 -0.000267472 18 1 -0.000131686 0.000169736 0.000088336 19 1 0.000364149 0.000235332 -0.000037763 20 1 -0.000031645 0.000002599 0.000083280 21 6 -0.000581197 0.000305663 -0.001189712 22 1 0.000993188 0.000525629 0.000061368 23 1 -0.000352405 0.000383807 0.000204880 24 1 0.000075508 -0.001040974 0.000496205 25 6 -0.000098566 0.000154258 -0.000190197 26 1 -0.000021004 -0.000045990 0.000003573 27 1 0.000017162 -0.000037360 0.000044389 28 6 -0.000099632 0.000111760 0.000031764 29 1 0.000009974 -0.000025512 -0.000007418 30 1 -0.000003355 -0.000017220 0.000004549 31 6 -0.000251353 -0.000238639 0.000181493 32 1 -0.000003026 0.000006508 -0.000058780 33 6 -0.000226009 -0.000047197 0.000104188 34 6 -0.001460260 0.001073620 -0.000132419 35 1 0.000559605 -0.000158530 -0.000371443 36 1 0.000837218 -0.000710353 0.000501509 37 1 -0.000149898 -0.000063855 0.000001084 38 6 -0.000331197 -0.000386566 0.000291569 39 1 0.000031524 0.000066975 0.000082415 40 7 0.000396929 0.000144615 0.001397424 41 1 0.000156935 -0.000440913 -0.000622858 42 1 0.000039967 0.000316896 -0.000394911 43 1 -0.000684946 0.000339266 -0.000227250 44 1 -0.000306711 -0.000359055 -0.000184497 45 1 0.000073999 0.000098529 -0.000101089 46 6 -0.000278815 -0.000310579 0.000062511 47 1 0.000034087 0.000050746 -0.000025907 48 1 0.000017353 -0.000025883 -0.000056693 49 6 -0.000064213 -0.000108972 -0.000027757 50 6 0.000098948 0.000343970 0.000256394 51 1 0.000028513 -0.000482699 -0.000205444 52 1 -0.000531505 0.000163160 0.000019907 53 1 0.000059168 0.000015827 0.000113131 54 6 -0.000107910 -0.000205929 -0.000035425 55 1 -0.000067035 -0.000033397 0.000059101 56 6 -0.000138465 -0.000038913 0.000048428 57 1 0.000017298 0.000001103 -0.000008070 58 1 0.000004975 -0.000009091 -0.000015492 59 17 0.000472009 -0.000041017 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460260 RMS 0.000332204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Point Number: 143 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13795 NET REACTION COORDINATE UP TO THIS POINT = 21.11111 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.037371 0.106846 -0.228699 2 6 0 -2.565873 0.866995 -0.159903 3 6 0 -1.763597 -0.006715 0.680516 4 6 0 -1.378148 -1.300849 0.126477 5 6 0 -2.751936 -2.080362 0.125222 6 6 0 -3.785301 -1.333373 -0.692299 7 1 0 -2.221922 0.759919 -1.194473 8 1 0 -1.032510 -1.229705 -0.906315 9 1 0 -0.648659 -1.831450 0.740181 10 1 0 -2.539560 -3.065782 -0.297231 11 1 0 -3.085643 -2.243903 1.154113 12 1 0 -3.468564 -1.316944 -1.742644 13 6 0 -4.863081 0.834841 -1.292932 14 1 0 -4.328198 0.914094 -2.243077 15 1 0 -5.773873 0.256173 -1.470335 16 1 0 -5.173908 1.832431 -0.980677 17 6 0 -4.766056 0.166795 1.112037 18 1 0 -4.862692 1.193745 1.474492 19 1 0 -5.777327 -0.226408 0.981145 20 1 0 -4.290803 -0.428877 1.895135 21 6 0 -1.548275 0.231162 2.115664 22 1 0 -0.608550 0.803202 2.189048 23 1 0 -2.319172 0.846468 2.578712 24 1 0 -1.397156 -0.698566 2.666850 25 6 0 -2.621512 2.348635 0.212342 26 1 0 -3.552772 2.779744 -0.158149 27 1 0 -2.637882 2.489339 1.296262 28 6 0 -1.455348 3.137348 -0.413710 29 1 0 -1.496288 3.017010 -1.501334 30 1 0 -1.640215 4.200617 -0.216805 31 6 0 0.799263 2.160124 -0.726561 32 1 0 0.450447 1.904193 -1.728703 33 6 0 -0.076603 2.783205 0.085744 34 6 0 0.269838 3.290590 1.460036 35 1 0 -0.585120 3.243067 2.140722 36 1 0 1.102279 2.755115 1.920896 37 1 0 0.556742 4.346748 1.409379 38 6 0 2.241277 1.847822 -0.472074 39 1 0 2.520669 2.039660 0.567247 40 7 0 -6.443209 -3.553251 -0.792594 41 1 0 -6.185165 -4.184451 -1.545070 42 1 0 -6.561694 -4.124205 0.037285 43 1 0 -7.362763 -3.189743 -1.024997 44 1 0 -4.732500 -1.893009 -0.663558 45 1 0 2.844067 2.534232 -1.081006 46 6 0 2.604415 0.399335 -0.839780 47 1 0 1.996997 -0.282683 -0.234369 48 1 0 2.327591 0.223308 -1.888494 49 6 0 4.063675 0.059634 -0.655358 50 6 0 5.016531 0.716659 -1.612598 51 1 0 5.096383 1.791821 -1.421813 52 1 0 6.022560 0.302458 -1.563535 53 1 0 4.661027 0.602668 -2.641971 54 6 0 4.415823 -0.793680 0.318913 55 1 0 3.628576 -1.219060 0.939425 56 6 0 5.781576 -1.274341 0.652242 57 1 0 6.020572 -1.109896 1.703866 58 1 0 6.562902 -0.827666 0.041619 59 17 0 5.892858 -3.066188 0.409782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3165553 0.0958980 0.0803077 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1985.5035654534 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.92D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000045 -0.000008 0.000032 Rot= 1.000000 -0.000005 -0.000008 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97064119 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15423837D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90918695D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253590 0.000147291 0.000086487 2 6 0.000198909 -0.000401794 -0.000255062 3 6 -0.000586297 0.000733831 -0.000620655 4 6 0.000492491 0.000023627 -0.000141249 5 6 0.000486851 -0.000025682 -0.000124462 6 6 0.000440786 -0.000031530 -0.000100001 7 1 -0.000002091 0.000047323 -0.000018981 8 1 -0.000057382 0.000070805 -0.000020277 9 1 -0.000030291 0.000002043 -0.000110554 10 1 0.000006178 0.000011409 0.000010633 11 1 0.000004520 0.000039741 -0.000015566 12 1 0.000008322 -0.000027934 0.000025623 13 6 0.000183770 -0.000280846 0.000016328 14 1 -0.000063512 -0.000008746 0.000101737 15 1 -0.000104697 -0.000109305 -0.000072295 16 1 -0.000075740 0.000239297 0.000095103 17 6 0.000008340 -0.000084987 0.000417053 18 1 0.000087885 -0.000141268 -0.000072242 19 1 -0.000132601 -0.000050697 -0.000029335 20 1 0.000017551 0.000083463 -0.000119239 21 6 0.001365568 0.000724540 -0.000250911 22 1 -0.000631857 -0.000699215 0.000058369 23 1 -0.000224105 0.000086000 0.000106752 24 1 0.000007760 0.000017295 0.000207123 25 6 -0.000146008 -0.000016091 -0.000120357 26 1 -0.000037222 -0.000004595 -0.000002272 27 1 -0.000017666 0.000026581 0.000052425 28 6 -0.000127988 0.000137346 -0.000032227 29 1 -0.000021705 -0.000023113 0.000024923 30 1 0.000007223 -0.000000984 -0.000002280 31 6 -0.000251515 -0.000166365 0.000170447 32 1 -0.000016279 -0.000012226 0.000014010 33 6 -0.000160275 0.000030280 0.000038555 34 6 0.000380854 -0.000437475 -0.000163527 35 1 -0.000501942 -0.000045657 0.000360288 36 1 -0.000114723 0.000203622 -0.000186438 37 1 0.000046409 0.000310545 0.000012201 38 6 -0.000295493 -0.000253888 0.000240976 39 1 0.000004841 0.000033026 0.000026469 40 7 -0.000694648 0.000501390 -0.000754896 41 1 -0.000331549 0.000448032 0.000661285 42 1 -0.000053117 -0.000215137 0.000057084 43 1 0.000998278 -0.000383523 0.000188628 44 1 0.000055659 0.000171471 0.000052741 45 1 0.000034441 -0.000008873 -0.000029019 46 6 -0.000185184 -0.000243748 0.000068397 47 1 0.000022606 0.000046796 -0.000007733 48 1 0.000018942 -0.000008533 -0.000018009 49 6 -0.000339419 -0.000202294 0.000130326 50 6 -0.000468787 -0.000294048 0.000003430 51 1 -0.000018983 0.000353796 0.000079418 52 1 0.000331867 -0.000088726 -0.000012412 53 1 0.000014778 0.000000118 0.000004275 54 6 -0.000239307 -0.000227292 0.000034255 55 1 0.000108843 0.000079525 -0.000096316 56 6 -0.000119133 -0.000049463 0.000036519 57 1 0.000010514 0.000005214 -0.000000163 58 1 0.000011364 -0.000002057 -0.000001326 59 17 0.000440378 -0.000028315 -0.000004055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365568 RMS 0.000262483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Point Number: 144 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14212 NET REACTION COORDINATE UP TO THIS POINT = 21.25322 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.035384 0.105802 -0.227868 2 6 0 -2.565571 0.868198 -0.162825 3 6 0 -1.763809 -0.003288 0.677020 4 6 0 -1.374096 -1.296903 0.122509 5 6 0 -2.745563 -2.079732 0.123593 6 6 0 -3.781018 -1.333745 -0.692208 7 1 0 -2.223357 0.762541 -1.197853 8 1 0 -1.031843 -1.223051 -0.911309 9 1 0 -0.641170 -1.825360 0.733310 10 1 0 -2.531969 -3.064711 -0.299108 11 1 0 -3.077577 -2.243176 1.152957 12 1 0 -3.467037 -1.317827 -1.743247 13 6 0 -4.864007 0.832163 -1.290962 14 1 0 -4.330754 0.913494 -2.241529 15 1 0 -5.773619 0.250756 -1.468025 16 1 0 -5.177553 1.829008 -0.977223 17 6 0 -4.763948 0.163777 1.113798 18 1 0 -4.860880 1.190260 1.475962 19 1 0 -5.774709 -0.231094 0.983449 20 1 0 -4.286071 -0.430785 1.895763 21 6 0 -1.544506 0.234445 2.112619 22 1 0 -0.606240 0.801757 2.185973 23 1 0 -2.316442 0.848249 2.578148 24 1 0 -1.392515 -0.695150 2.665556 25 6 0 -2.623355 2.349506 0.210384 26 1 0 -3.554692 2.779648 -0.161226 27 1 0 -2.641337 2.489923 1.294469 28 6 0 -1.456989 3.139141 -0.413747 29 1 0 -1.497045 3.019715 -1.501460 30 1 0 -1.641277 4.202349 -0.215974 31 6 0 0.796208 2.157818 -0.724465 32 1 0 0.447464 1.901539 -1.726541 33 6 0 -0.079039 2.783386 0.086690 34 6 0 0.268079 3.291622 1.460436 35 1 0 -0.588450 3.248684 2.141662 36 1 0 1.099121 2.755905 1.921737 37 1 0 0.558271 4.347516 1.407883 38 6 0 2.237947 1.844571 -0.469157 39 1 0 2.516626 2.035159 0.570635 40 7 0 -6.444187 -3.548295 -0.791263 41 1 0 -6.190024 -4.174924 -1.546602 42 1 0 -6.558944 -4.125968 0.034822 43 1 0 -7.363361 -3.185615 -1.018219 44 1 0 -4.727779 -1.894402 -0.661276 45 1 0 2.841551 2.531608 -1.076621 46 6 0 2.601522 0.396646 -0.838764 47 1 0 1.994194 -0.285830 -0.234303 48 1 0 2.325151 0.221966 -1.887817 49 6 0 4.060721 0.057234 -0.654513 50 6 0 5.013356 0.715440 -1.611232 51 1 0 5.093909 1.790712 -1.418116 52 1 0 6.019628 0.300448 -1.564050 53 1 0 4.656944 0.604169 -2.640449 54 6 0 4.413632 -0.796363 0.319146 55 1 0 3.626945 -1.222483 0.939266 56 6 0 5.780099 -1.274884 0.652732 57 1 0 6.018472 -1.110185 1.704468 58 1 0 6.560839 -0.826519 0.042560 59 17 0 5.895070 -3.066304 0.409798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3168617 0.0959378 0.0803429 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1985.9849178372 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.91D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000028 0.000027 0.000026 Rot= 1.000000 -0.000009 -0.000006 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97069014 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15509885D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91125606D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170066 -0.000090203 -0.000110797 2 6 -0.000494858 0.000448265 0.000011417 3 6 0.001367192 -0.000351986 0.000161484 4 6 0.000038328 0.000610482 -0.000401488 5 6 0.000519901 0.000147138 -0.000152005 6 6 -0.000093585 -0.000426679 -0.000001214 7 1 0.000044284 -0.000108363 -0.000082120 8 1 0.000004168 -0.000036779 0.000037408 9 1 0.000059693 -0.000008915 0.000122932 10 1 -0.000036007 -0.000025031 -0.000004235 11 1 -0.000014542 -0.000041759 0.000029324 12 1 0.000087846 0.000076715 -0.000026855 13 6 -0.000295308 -0.000136374 0.000184884 14 1 0.000054282 0.000030109 -0.000032403 15 1 0.000101666 0.000044426 0.000006274 16 1 0.000013922 -0.000072566 -0.000040339 17 6 0.000443717 -0.000186143 -0.000056888 18 1 -0.000038039 0.000146664 0.000074873 19 1 -0.000024249 -0.000031213 -0.000031415 20 1 -0.000015244 -0.000050055 0.000045058 21 6 -0.001190299 -0.000624119 0.000132576 22 1 0.001066092 0.000742472 0.000047103 23 1 0.000382605 -0.000065322 -0.000173053 24 1 -0.000257959 0.000213661 -0.000390222 25 6 -0.000304559 0.000145430 -0.000066528 26 1 0.000012341 0.000019403 -0.000001032 27 1 -0.000000804 -0.000040669 -0.000053146 28 6 -0.000057905 0.000088785 -0.000028796 29 1 -0.000005201 -0.000003020 -0.000008854 30 1 -0.000032326 -0.000034975 0.000006747 31 6 -0.000228819 -0.000127279 0.000163715 32 1 -0.000001561 -0.000017759 0.000006146 33 6 -0.000092885 0.000026991 0.000026076 34 6 -0.000484745 0.000385399 0.000071652 35 1 0.000246544 -0.000122739 -0.000183150 36 1 0.000151884 -0.000123264 0.000096563 37 1 -0.000106424 -0.000073841 0.000010987 38 6 -0.000255161 -0.000237110 0.000198709 39 1 -0.000002851 -0.000001769 0.000006506 40 7 0.000309932 0.000267076 0.000729555 41 1 0.000240246 -0.000361974 -0.000612642 42 1 -0.000104280 0.000128021 0.000056241 43 1 -0.000522527 0.000313763 -0.000021702 44 1 0.000146348 0.000219096 0.000003137 45 1 0.000001468 0.000017058 -0.000025077 46 6 -0.000184910 -0.000124297 0.000027358 47 1 -0.000066456 -0.000111691 0.000065698 48 1 -0.000013380 -0.000008175 -0.000005683 49 6 -0.000191540 -0.000165122 0.000055447 50 6 -0.000210749 0.000010903 0.000133322 51 1 -0.000006522 0.000004814 0.000016540 52 1 0.000046176 0.000024700 -0.000007854 53 1 -0.000008854 -0.000029120 -0.000068349 54 6 -0.000099915 -0.000141538 -0.000007292 55 1 -0.000038961 -0.000035055 0.000043864 56 6 -0.000105583 -0.000034034 0.000020743 57 1 -0.000000438 0.000002191 0.000000254 58 1 -0.000005444 -0.000002482 0.000006714 59 17 0.000424323 -0.000062144 -0.000006170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367192 RMS 0.000251050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Point Number: 145 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14447 NET REACTION COORDINATE UP TO THIS POINT = 21.39769 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.034896 0.104909 -0.227926 2 6 0 -2.567140 0.869170 -0.163616 3 6 0 -1.756856 -0.000939 0.674992 4 6 0 -1.369305 -1.292702 0.118425 5 6 0 -2.739455 -2.078002 0.121937 6 6 0 -3.778199 -1.334396 -0.692199 7 1 0 -2.225092 0.763103 -1.199257 8 1 0 -1.030145 -1.217459 -0.916325 9 1 0 -0.633663 -1.820746 0.726533 10 1 0 -2.524473 -3.062331 -0.302053 11 1 0 -3.069094 -2.243720 1.151876 12 1 0 -3.463988 -1.316697 -1.743350 13 6 0 -4.866417 0.829981 -1.289455 14 1 0 -4.334037 0.914160 -2.240522 15 1 0 -5.774200 0.245934 -1.465900 16 1 0 -5.182439 1.825482 -0.974039 17 6 0 -4.761272 0.160665 1.114786 18 1 0 -4.859958 1.186748 1.479173 19 1 0 -5.771440 -0.236702 0.985285 20 1 0 -4.282164 -0.434862 1.895532 21 6 0 -1.542994 0.235797 2.110689 22 1 0 -0.603128 0.809279 2.185595 23 1 0 -2.313141 0.850522 2.573135 24 1 0 -1.392814 -0.693578 2.659923 25 6 0 -2.626186 2.350742 0.208329 26 1 0 -3.556509 2.780887 -0.166126 27 1 0 -2.646584 2.491593 1.292243 28 6 0 -1.458145 3.140414 -0.414074 29 1 0 -1.497428 3.022430 -1.501954 30 1 0 -1.642800 4.203276 -0.215110 31 6 0 0.793946 2.156075 -0.722901 32 1 0 0.444962 1.898673 -1.724641 33 6 0 -0.080606 2.784097 0.087072 34 6 0 0.266128 3.293121 1.460523 35 1 0 -0.589503 3.249224 2.140075 36 1 0 1.096674 2.756937 1.923574 37 1 0 0.555772 4.348027 1.407709 38 6 0 2.235233 1.841543 -0.466915 39 1 0 2.513472 2.031119 0.573156 40 7 0 -6.445350 -3.544279 -0.789470 41 1 0 -6.197918 -4.162563 -1.556222 42 1 0 -6.555627 -4.130921 0.031409 43 1 0 -7.366534 -3.175517 -1.005120 44 1 0 -4.723636 -1.895012 -0.658540 45 1 0 2.839359 2.528656 -1.073498 46 6 0 2.598756 0.393985 -0.837632 47 1 0 1.991855 -0.289724 -0.233622 48 1 0 2.321847 0.220207 -1.886577 49 6 0 4.058223 0.054903 -0.653930 50 6 0 5.010486 0.715112 -1.609921 51 1 0 5.087935 1.791058 -1.415529 52 1 0 6.018658 0.302723 -1.562494 53 1 0 4.654647 0.603201 -2.639582 54 6 0 4.411831 -0.798697 0.319451 55 1 0 3.625515 -1.225952 0.939416 56 6 0 5.778763 -1.275558 0.653332 57 1 0 6.016220 -1.110809 1.705278 58 1 0 6.559052 -0.825683 0.043770 59 17 0 5.896781 -3.066692 0.409969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3171203 0.0959685 0.0803700 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1986.2749130459 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.91D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000085 0.000069 -0.000027 Rot= 1.000000 -0.000016 -0.000002 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97072532 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15511596D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91130126D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451126 0.000065002 0.000309560 2 6 0.000698022 -0.000372047 -0.000093980 3 6 -0.001561896 0.001239821 -0.000646351 4 6 0.000849748 -0.000011675 -0.000495928 5 6 0.000351663 0.000046409 -0.000101209 6 6 0.000623045 0.000222064 0.000039476 7 1 -0.000068152 0.000140092 0.000163614 8 1 0.000039593 -0.000073636 0.000053117 9 1 0.000013639 -0.000121268 0.000042619 10 1 0.000002598 0.000089060 0.000031483 11 1 0.000017046 0.000070411 -0.000068661 12 1 -0.000172126 -0.000088157 0.000042608 13 6 -0.000112827 -0.000162355 0.000142177 14 1 -0.000037164 -0.000001780 0.000079408 15 1 -0.000029323 0.000023940 -0.000089050 16 1 -0.000009769 -0.000055847 -0.000046580 17 6 0.000051375 -0.000204921 0.000197320 18 1 -0.000000107 -0.000172849 -0.000095546 19 1 0.000044774 0.000122778 0.000008177 20 1 0.000050720 0.000077744 -0.000051322 21 6 0.002414388 0.001561747 -0.001126837 22 1 -0.001088626 -0.001179722 0.000059810 23 1 -0.000839483 0.000411848 0.000368333 24 1 0.000247668 -0.000751234 0.000732137 25 6 0.000015992 0.000053611 -0.000233555 26 1 0.000056531 -0.000064323 0.000063841 27 1 -0.000018519 0.000030873 0.000021429 28 6 -0.000265305 0.000096894 0.000077886 29 1 -0.000015906 -0.000051645 0.000006476 30 1 0.000018912 0.000022846 -0.000011852 31 6 -0.000184116 -0.000246363 0.000076435 32 1 0.000017580 0.000010153 0.000017160 33 6 -0.000256568 -0.000053917 0.000072873 34 6 0.000354953 -0.000529862 -0.000280679 35 1 -0.000673968 -0.000030175 0.000499514 36 1 -0.000014562 0.000109393 -0.000181756 37 1 0.000101983 0.000560536 0.000016207 38 6 -0.000294842 -0.000275022 0.000269400 39 1 -0.000002995 0.000022821 0.000023262 40 7 -0.000510940 -0.000043874 -0.000379516 41 1 -0.000244509 0.000459392 0.000708614 42 1 -0.000019890 0.000184767 -0.000395221 43 1 0.000691963 -0.000252917 0.000218358 44 1 -0.000295159 -0.000283825 -0.000200716 45 1 0.000060572 0.000088655 -0.000066692 46 6 -0.000228410 -0.000310282 0.000116916 47 1 0.000013764 0.000043196 -0.000000225 48 1 0.000012022 -0.000030661 -0.000087865 49 6 -0.000099532 -0.000107328 0.000043664 50 6 0.000056804 0.000196459 0.000144045 51 1 0.000013445 -0.000402885 -0.000157918 52 1 -0.000472482 0.000177744 0.000013443 53 1 0.000083679 0.000045752 0.000105178 54 6 -0.000166821 -0.000200675 0.000018412 55 1 -0.000011145 -0.000005092 0.000003849 56 6 -0.000098930 -0.000038662 0.000054142 57 1 0.000013400 -0.000000471 -0.000005755 58 1 0.000019409 -0.000002498 -0.000008426 59 17 0.000407657 -0.000048042 -0.000015307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414388 RMS 0.000389303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Point Number: 146 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14457 NET REACTION COORDINATE UP TO THIS POINT = 21.54226 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.033054 0.103991 -0.226988 2 6 0 -2.565736 0.870849 -0.165513 3 6 0 -1.759184 0.002628 0.672010 4 6 0 -1.364864 -1.289508 0.115488 5 6 0 -2.733841 -2.077231 0.119660 6 6 0 -3.775501 -1.335477 -0.692290 7 1 0 -2.226105 0.766564 -1.201377 8 1 0 -1.024249 -1.214404 -0.918673 9 1 0 -0.628517 -1.815287 0.725454 10 1 0 -2.517064 -3.060730 -0.304841 11 1 0 -3.060877 -2.243127 1.150176 12 1 0 -3.464682 -1.317547 -1.744331 13 6 0 -4.868440 0.827207 -1.287493 14 1 0 -4.337136 0.913416 -2.238817 15 1 0 -5.774945 0.240554 -1.464155 16 1 0 -5.187468 1.821773 -0.971684 17 6 0 -4.758140 0.158162 1.116472 18 1 0 -4.858171 1.183682 1.480879 19 1 0 -5.767700 -0.240850 0.988171 20 1 0 -4.275944 -0.436406 1.895868 21 6 0 -1.539247 0.239690 2.107585 22 1 0 -0.601825 0.804151 2.183899 23 1 0 -2.313069 0.852729 2.573369 24 1 0 -1.387299 -0.691924 2.659414 25 6 0 -2.627210 2.351967 0.206730 26 1 0 -3.557381 2.780344 -0.169807 27 1 0 -2.650582 2.493612 1.290546 28 6 0 -1.459501 3.141671 -0.414261 29 1 0 -1.498079 3.023532 -1.502190 30 1 0 -1.643332 4.204759 -0.215442 31 6 0 0.791537 2.153885 -0.721326 32 1 0 0.442794 1.896274 -1.723013 33 6 0 -0.082779 2.783565 0.087777 34 6 0 0.264205 3.293454 1.460823 35 1 0 -0.593859 3.253200 2.141689 36 1 0 1.094599 2.759441 1.923026 37 1 0 0.554994 4.349257 1.405924 38 6 0 2.232501 1.838636 -0.464582 39 1 0 2.509784 2.026778 0.576166 40 7 0 -6.446398 -3.540485 -0.788835 41 1 0 -6.211319 -4.151571 -1.565406 42 1 0 -6.546978 -4.134569 0.027478 43 1 0 -7.369380 -3.164662 -0.986981 44 1 0 -4.720122 -1.899606 -0.659727 45 1 0 2.837382 2.526830 -1.069831 46 6 0 2.596380 0.391376 -0.836670 47 1 0 1.989781 -0.293047 -0.233095 48 1 0 2.319748 0.217981 -1.885898 49 6 0 4.056227 0.053685 -0.652921 50 6 0 5.007905 0.714819 -1.608601 51 1 0 5.087083 1.789511 -1.414808 52 1 0 6.014216 0.301089 -1.561593 53 1 0 4.651758 0.603489 -2.638004 54 6 0 4.410289 -0.800786 0.319611 55 1 0 3.624030 -1.230329 0.938515 56 6 0 5.777730 -1.276044 0.653927 57 1 0 6.014240 -1.111500 1.706120 58 1 0 6.557833 -0.824822 0.045124 59 17 0 5.898316 -3.066879 0.409983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3173871 0.0960009 0.0803991 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1986.6541440432 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.90D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000046 -0.000011 0.000042 Rot= 1.000000 -0.000006 -0.000008 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97075896 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15603659D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91417430D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467482 -0.000375508 -0.000231167 2 6 -0.000956387 0.000590153 -0.000296318 3 6 0.002025355 -0.000759980 -0.000020800 4 6 -0.000062233 0.000765793 0.000082840 5 6 0.000704483 0.000032987 -0.000175889 6 6 0.000238439 0.000013453 -0.000122771 7 1 0.000102134 -0.000158985 -0.000168617 8 1 -0.000044244 0.000048544 -0.000008485 9 1 -0.000213877 0.000116908 -0.000085958 10 1 -0.000096695 -0.000078120 0.000021446 11 1 -0.000119589 -0.000065257 0.000021934 12 1 0.000104255 0.000050020 0.000003145 13 6 -0.000116405 -0.000134450 0.000189993 14 1 0.000003231 0.000021281 -0.000018277 15 1 0.000215452 0.000080601 0.000057836 16 1 0.000055895 -0.000124385 -0.000016858 17 6 0.000327494 -0.000301162 0.000096284 18 1 -0.000012853 0.000073422 0.000017963 19 1 0.000044567 0.000049034 -0.000011787 20 1 -0.000047168 0.000022421 0.000079765 21 6 -0.002562186 -0.001596863 0.000815563 22 1 0.001977773 0.001461072 0.000015063 23 1 0.000964275 -0.000463863 -0.000357141 24 1 -0.000506381 0.000793518 -0.000683827 25 6 -0.000446972 0.000140453 -0.000089776 26 1 -0.000025583 0.000020896 0.000014659 27 1 0.000085042 -0.000056350 -0.000030923 28 6 0.000019100 0.000134051 -0.000059453 29 1 0.000002121 -0.000000597 0.000010020 30 1 0.000007217 -0.000044367 -0.000001261 31 6 -0.000277743 -0.000158732 0.000162052 32 1 0.000007186 0.000006247 -0.000039793 33 6 -0.000121583 0.000033641 0.000071594 34 6 -0.001311992 0.000959350 0.000046789 35 1 0.000749742 -0.000173782 -0.000479923 36 1 0.000534027 -0.000505035 0.000396190 37 1 -0.000151473 -0.000148443 0.000028592 38 6 -0.000209292 -0.000230575 0.000225177 39 1 0.000001943 0.000007289 -0.000078629 40 7 -0.000855406 0.000368994 -0.000706956 41 1 -0.000415918 0.000592067 0.000831524 42 1 -0.000059644 -0.000004667 -0.000181140 43 1 0.001248315 -0.000608152 0.000201339 44 1 0.000122169 0.000259811 0.000146654 45 1 -0.000048813 -0.000066139 0.000054867 46 6 -0.000199005 -0.000219109 0.000112413 47 1 0.000040179 0.000057541 -0.000014116 48 1 0.000027959 0.000023185 -0.000001331 49 6 -0.000329031 -0.000196271 0.000111119 50 6 -0.000482110 -0.000299950 0.000012826 51 1 -0.000013914 0.000334527 0.000090057 52 1 0.000339259 -0.000076205 -0.000010413 53 1 0.000013771 0.000006276 -0.000021711 54 6 -0.000235051 -0.000230889 0.000049658 55 1 0.000110377 0.000103000 -0.000080114 56 6 -0.000129688 -0.000049601 0.000073324 57 1 0.000023082 0.000010611 -0.000007160 58 1 0.000018350 0.000004459 -0.000011265 59 17 0.000405527 -0.000054167 -0.000028826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562186 RMS 0.000459016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Point Number: 147 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14054 NET REACTION COORDINATE UP TO THIS POINT = 21.68280 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.033336 0.101959 -0.227083 2 6 0 -2.568469 0.871924 -0.167143 3 6 0 -1.753617 0.005039 0.669552 4 6 0 -1.361168 -1.285180 0.112443 5 6 0 -2.728128 -2.076089 0.117742 6 6 0 -3.771837 -1.335412 -0.692934 7 1 0 -2.228852 0.767964 -1.203882 8 1 0 -1.021762 -1.208648 -0.922204 9 1 0 -0.622799 -1.809592 0.720300 10 1 0 -2.508982 -3.058650 -0.308213 11 1 0 -3.053713 -2.244325 1.148346 12 1 0 -3.462547 -1.317055 -1.745361 13 6 0 -4.869912 0.824683 -1.285822 14 1 0 -4.340315 0.913271 -2.237718 15 1 0 -5.774801 0.236179 -1.461653 16 1 0 -5.190435 1.817410 -0.967329 17 6 0 -4.755111 0.155108 1.117837 18 1 0 -4.855824 1.180351 1.482306 19 1 0 -5.763882 -0.245881 0.992500 20 1 0 -4.269635 -0.438230 1.896411 21 6 0 -1.536979 0.239374 2.106036 22 1 0 -0.594655 0.810784 2.178919 23 1 0 -2.305381 0.854066 2.570539 24 1 0 -1.388342 -0.689604 2.655197 25 6 0 -2.629951 2.353309 0.204747 26 1 0 -3.559325 2.782405 -0.173267 27 1 0 -2.654240 2.494844 1.288414 28 6 0 -1.460512 3.142996 -0.414744 29 1 0 -1.498424 3.026032 -1.502770 30 1 0 -1.644029 4.205997 -0.215158 31 6 0 0.789326 2.152050 -0.719841 32 1 0 0.440358 1.893125 -1.721184 33 6 0 -0.084329 2.784278 0.088108 34 6 0 0.261912 3.296231 1.460730 35 1 0 -0.594462 3.255067 2.139734 36 1 0 1.091550 2.757875 1.926501 37 1 0 0.553904 4.351404 1.405373 38 6 0 2.229816 1.835666 -0.461716 39 1 0 2.504762 2.021058 0.580385 40 7 0 -6.447143 -3.535708 -0.787152 41 1 0 -6.218009 -4.141170 -1.566440 42 1 0 -6.544274 -4.135992 0.024566 43 1 0 -7.368353 -3.159681 -0.977899 44 1 0 -4.714987 -1.901233 -0.657819 45 1 0 2.836321 2.524895 -1.064029 46 6 0 2.594083 0.388983 -0.835945 47 1 0 1.987433 -0.296290 -0.233399 48 1 0 2.317852 0.216696 -1.885544 49 6 0 4.053905 0.051694 -0.652235 50 6 0 5.005323 0.713880 -1.607434 51 1 0 5.085758 1.788277 -1.410450 52 1 0 6.011207 0.298653 -1.562671 53 1 0 4.647744 0.606295 -2.636527 54 6 0 4.408527 -0.802992 0.319811 55 1 0 3.622534 -1.233865 0.937744 56 6 0 5.776381 -1.276587 0.654746 57 1 0 6.011616 -1.112265 1.707278 58 1 0 6.556331 -0.823650 0.046986 59 17 0 5.899556 -3.067091 0.410027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3176384 0.0960375 0.0804305 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1987.0299800487 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.90D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000031 0.000043 0.000026 Rot= 1.000000 -0.000009 -0.000006 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97080269 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15563686D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91473630D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661229 0.000320447 0.000146498 2 6 0.000773116 -0.000146895 -0.000052877 3 6 -0.000891648 0.000716564 -0.000161229 4 6 0.000871241 0.000122097 -0.000584210 5 6 0.000660179 0.000195232 -0.000338571 6 6 0.000081061 -0.000606060 0.000044445 7 1 -0.000055937 0.000000214 0.000255424 8 1 -0.000119570 -0.000077271 0.000046109 9 1 0.000005864 -0.000179916 0.000067854 10 1 -0.000133323 0.000062183 0.000038272 11 1 -0.000113009 0.000023387 0.000005725 12 1 0.000076522 0.000058046 0.000001486 13 6 -0.000317007 -0.000333094 0.000230740 14 1 0.000090839 0.000032293 -0.000042851 15 1 -0.000133654 0.000004980 -0.000095023 16 1 -0.000065337 0.000164308 -0.000046499 17 6 0.000367674 -0.000498851 0.000238335 18 1 -0.000046814 0.000179376 0.000022029 19 1 -0.000198663 -0.000026912 -0.000012997 20 1 -0.000096726 0.000068172 -0.000038106 21 6 0.002587666 0.002382668 -0.001625184 22 1 -0.001652597 -0.001449989 0.000116312 23 1 -0.000895653 0.000708767 0.000442424 24 1 0.000384725 -0.001233262 0.000686742 25 6 -0.000196746 0.000085786 -0.000287333 26 1 0.000029566 -0.000030663 0.000066819 27 1 0.000019822 -0.000021336 0.000097764 28 6 -0.000276352 0.000100656 -0.000013109 29 1 0.000000213 -0.000048648 -0.000010562 30 1 -0.000006572 -0.000048799 -0.000000527 31 6 -0.000227247 -0.000181717 0.000174984 32 1 0.000033280 0.000034037 0.000003398 33 6 -0.000233740 0.000070782 0.000067041 34 6 0.001171474 -0.000659376 0.000054739 35 1 -0.000626792 0.000027414 0.000399285 36 1 -0.000686754 0.000739999 -0.000583153 37 1 -0.000007781 -0.000118657 0.000097567 38 6 -0.000218677 -0.000316708 0.000406506 39 1 0.000029794 0.000026419 -0.000239941 40 7 0.000740813 0.000534985 0.001153347 41 1 0.000332405 -0.000690231 -0.001081554 42 1 -0.000057909 -0.000030589 0.000263507 43 1 -0.001097680 0.000524756 -0.000187412 44 1 -0.000068719 0.000088200 -0.000049111 45 1 -0.000053678 -0.000023589 0.000034083 46 6 -0.000291456 -0.000212566 0.000063094 47 1 0.000044017 0.000035401 -0.000011305 48 1 0.000027526 0.000062997 0.000045456 49 6 -0.000262710 -0.000209566 0.000040641 50 6 -0.000427016 0.000005984 0.000209701 51 1 0.000038414 0.000117087 0.000026851 52 1 0.000287853 -0.000036841 -0.000021346 53 1 -0.000013749 -0.000043274 -0.000127033 54 6 -0.000177979 -0.000217500 0.000011269 55 1 0.000015013 0.000058657 0.000036878 56 6 -0.000150732 -0.000046945 0.000089240 57 1 0.000034666 0.000008487 -0.000018304 58 1 0.000015704 -0.000021193 -0.000016915 59 17 0.000421556 -0.000049933 -0.000039411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587666 RMS 0.000476060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Point Number: 148 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13872 NET REACTION COORDINATE UP TO THIS POINT = 21.82152 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.031220 0.101990 -0.226535 2 6 0 -2.566580 0.872732 -0.168442 3 6 0 -1.752670 0.007262 0.667626 4 6 0 -1.357621 -1.282435 0.109412 5 6 0 -2.723480 -2.075273 0.115792 6 6 0 -3.769702 -1.336692 -0.693208 7 1 0 -2.229322 0.768572 -1.205006 8 1 0 -1.021520 -1.203425 -0.926179 9 1 0 -0.616950 -1.806371 0.714621 10 1 0 -2.503503 -3.056957 -0.311404 11 1 0 -3.048102 -2.245251 1.146402 12 1 0 -3.459172 -1.315663 -1.745499 13 6 0 -4.871907 0.822741 -1.284149 14 1 0 -4.343010 0.913806 -2.236337 15 1 0 -5.775431 0.231002 -1.459501 16 1 0 -5.196174 1.814735 -0.965082 17 6 0 -4.753045 0.152324 1.119266 18 1 0 -4.856789 1.177553 1.484797 19 1 0 -5.761117 -0.252433 0.994800 20 1 0 -4.265287 -0.439683 1.897416 21 6 0 -1.534793 0.244070 2.102891 22 1 0 -0.594221 0.805374 2.179153 23 1 0 -2.303457 0.860014 2.568896 24 1 0 -1.385670 -0.689658 2.652577 25 6 0 -2.631218 2.353864 0.203128 26 1 0 -3.560663 2.781586 -0.175974 27 1 0 -2.656831 2.495627 1.286785 28 6 0 -1.461867 3.143990 -0.415172 29 1 0 -1.498815 3.027583 -1.503360 30 1 0 -1.645357 4.206834 -0.215192 31 6 0 0.787495 2.150710 -0.718472 32 1 0 0.438992 1.891531 -1.719857 33 6 0 -0.086012 2.784450 0.088524 34 6 0 0.260868 3.295963 1.460770 35 1 0 -0.596006 3.253209 2.141322 36 1 0 1.092355 2.766151 1.923402 37 1 0 0.546791 4.351383 1.405865 38 6 0 2.227653 1.833215 -0.459479 39 1 0 2.502244 2.017323 0.582399 40 7 0 -6.447896 -3.533069 -0.785616 41 1 0 -6.235527 -4.126723 -1.584838 42 1 0 -6.533807 -4.147278 0.019115 43 1 0 -7.372898 -3.145274 -0.953499 44 1 0 -4.712240 -1.902468 -0.656755 45 1 0 2.834706 2.522725 -1.060297 46 6 0 2.592040 0.387073 -0.835072 47 1 0 1.985690 -0.298876 -0.233018 48 1 0 2.315422 0.216186 -1.884694 49 6 0 4.051914 0.049616 -0.651914 50 6 0 5.003241 0.713768 -1.606253 51 1 0 5.082610 1.788357 -1.404941 52 1 0 6.010818 0.299624 -1.563610 53 1 0 4.645106 0.609269 -2.635717 54 6 0 4.407014 -0.804646 0.320263 55 1 0 3.621531 -1.235001 0.938653 56 6 0 5.775177 -1.277089 0.655479 57 1 0 6.009749 -1.112899 1.708174 58 1 0 6.554835 -0.822997 0.048254 59 17 0 5.900664 -3.067339 0.410124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3178593 0.0960673 0.0804554 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1987.3107222188 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.90D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000110 0.000059 0.000014 Rot= 1.000000 -0.000028 -0.000004 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97083137 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15657099D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91611400D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175634 -0.000485267 0.000167433 2 6 -0.000647582 0.000271726 -0.000046157 3 6 0.000265163 0.000431258 -0.000335167 4 6 0.000294950 0.000509700 -0.000622257 5 6 0.000626302 -0.000042043 -0.000201068 6 6 0.000745315 0.000598837 0.000024654 7 1 0.000167190 -0.000018754 -0.000227474 8 1 -0.000000581 -0.000129989 0.000123118 9 1 0.000010859 -0.000142666 0.000191874 10 1 -0.000088495 -0.000056240 0.000037100 11 1 -0.000048128 0.000035918 0.000049650 12 1 -0.000231728 -0.000132159 0.000073476 13 6 -0.000314019 -0.000138105 0.000328955 14 1 -0.000013069 0.000021253 -0.000025815 15 1 0.000221367 0.000155887 -0.000037997 16 1 0.000111794 -0.000182124 -0.000099028 17 6 0.000316628 -0.000201849 0.000225990 18 1 -0.000033591 -0.000184003 -0.000144680 19 1 0.000213389 0.000184982 -0.000068360 20 1 -0.000066497 0.000053321 -0.000029633 21 6 -0.000548840 -0.002112808 0.000558288 22 1 0.001538772 0.000943300 0.000085745 23 1 -0.000075153 0.000021189 0.000020350 24 1 -0.000491763 0.001103694 -0.000507654 25 6 -0.000072183 0.000078672 -0.000209141 26 1 -0.000017230 -0.000032293 0.000015792 27 1 0.000027314 -0.000024757 0.000042019 28 6 -0.000040677 0.000158185 -0.000023068 29 1 -0.000003172 -0.000048306 0.000041992 30 1 -0.000000515 -0.000000907 0.000005644 31 6 -0.000247383 -0.000223419 0.000154368 32 1 0.000025428 0.000039840 -0.000039746 33 6 -0.000121282 -0.000073870 -0.000011260 34 6 -0.001739571 0.000450316 -0.000342419 35 1 0.000173731 -0.000218902 -0.000038787 36 1 0.001075683 -0.000905103 0.000553985 37 1 0.000174380 0.000874660 -0.000129889 38 6 -0.000342658 -0.000385897 0.000248092 39 1 0.000066367 0.000075544 0.000105270 40 7 -0.001150924 -0.000818512 -0.001479247 41 1 -0.000756200 0.001546326 0.002492038 42 1 -0.000047008 0.000638850 -0.001266937 43 1 0.001858931 -0.001013169 0.000407939 44 1 -0.000213726 -0.000103475 -0.000183150 45 1 0.000051677 0.000113994 -0.000116316 46 6 -0.000307429 -0.000271920 0.000055425 47 1 0.000028428 0.000023780 -0.000024535 48 1 0.000035760 -0.000000466 -0.000010181 49 6 -0.000062332 -0.000123566 -0.000036606 50 6 0.000006106 0.000342818 0.000304871 51 1 0.000063162 -0.000407869 -0.000207390 52 1 -0.000425037 0.000133732 0.000037103 53 1 0.000042805 -0.000002680 0.000036637 54 6 -0.000044169 -0.000155251 -0.000045656 55 1 -0.000141973 -0.000070705 0.000128050 56 6 -0.000141149 -0.000044972 0.000080390 57 1 0.000037549 0.000009010 -0.000015407 58 1 0.000025134 -0.000016819 -0.000031941 59 17 0.000405516 -0.000047926 -0.000039281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492038 RMS 0.000490716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Point Number: 149 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13933 NET REACTION COORDINATE UP TO THIS POINT = 21.96084 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030060 0.100301 -0.225528 2 6 0 -2.568269 0.874399 -0.170385 3 6 0 -1.751120 0.010354 0.664724 4 6 0 -1.352802 -1.278959 0.105608 5 6 0 -2.717343 -2.074339 0.113319 6 6 0 -3.765699 -1.336467 -0.693618 7 1 0 -2.230710 0.770881 -1.207564 8 1 0 -1.016895 -1.200446 -0.929798 9 1 0 -0.611519 -1.801758 0.711810 10 1 0 -2.497164 -3.055845 -0.313992 11 1 0 -3.040262 -2.244304 1.144453 12 1 0 -3.458844 -1.315479 -1.746725 13 6 0 -4.874077 0.819783 -1.281642 14 1 0 -4.346538 0.912971 -2.234565 15 1 0 -5.776128 0.226901 -1.456936 16 1 0 -5.200084 1.810596 -0.961961 17 6 0 -4.749453 0.149205 1.121227 18 1 0 -4.854966 1.174083 1.486138 19 1 0 -5.756788 -0.256539 0.998199 20 1 0 -4.259806 -0.441788 1.898820 21 6 0 -1.531689 0.244921 2.100870 22 1 0 -0.588920 0.808660 2.176957 23 1 0 -2.301994 0.861319 2.566853 24 1 0 -1.386432 -0.686467 2.648869 25 6 0 -2.633016 2.355441 0.201117 26 1 0 -3.562237 2.783132 -0.178724 27 1 0 -2.659494 2.496872 1.284873 28 6 0 -1.463022 3.145488 -0.416060 29 1 0 -1.499152 3.029079 -1.504231 30 1 0 -1.646281 4.208314 -0.215840 31 6 0 0.785190 2.148701 -0.716774 32 1 0 0.437453 1.890238 -1.718526 33 6 0 -0.088042 2.784751 0.088840 34 6 0 0.257932 3.298004 1.460819 35 1 0 -0.598784 3.256016 2.140856 36 1 0 1.089383 2.763684 1.925342 37 1 0 0.547528 4.354556 1.404185 38 6 0 2.224908 1.830050 -0.457062 39 1 0 2.499639 2.013494 0.584848 40 7 0 -6.449207 -3.528399 -0.784829 41 1 0 -6.242145 -4.120312 -1.580084 42 1 0 -6.531357 -4.141157 0.017689 43 1 0 -7.373308 -3.142485 -0.945159 44 1 0 -4.707926 -1.904038 -0.658749 45 1 0 2.832081 2.520176 -1.057203 46 6 0 2.589362 0.384392 -0.834025 47 1 0 1.983231 -0.302540 -0.232831 48 1 0 2.313254 0.214562 -1.883960 49 6 0 4.049625 0.048102 -0.650829 50 6 0 5.000574 0.713577 -1.604456 51 1 0 5.083998 1.786394 -1.402138 52 1 0 6.005836 0.296330 -1.563827 53 1 0 4.641186 0.611789 -2.633736 54 6 0 4.405181 -0.806936 0.320661 55 1 0 3.619755 -1.239193 0.938647 56 6 0 5.773966 -1.277761 0.655918 57 1 0 6.008596 -1.113347 1.708546 58 1 0 6.552973 -0.822595 0.048637 59 17 0 5.902319 -3.067744 0.410191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3181174 0.0961013 0.0804842 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1987.6896077295 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.89D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000018 0.000024 0.000034 Rot= 1.000000 0.000007 -0.000010 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97090156 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15647046D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91725420D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169794 -0.000004819 -0.000145675 2 6 0.000096740 0.000098974 -0.000165947 3 6 0.000881170 -0.000056344 -0.000318865 4 6 0.000062217 0.000591418 -0.000058272 5 6 0.000538547 0.000170415 -0.000202552 6 6 0.000026611 -0.000230775 -0.000164181 7 1 -0.000046879 -0.000018407 0.000103701 8 1 0.000027156 -0.000012204 -0.000010864 9 1 -0.000105327 0.000048119 -0.000018731 10 1 -0.000030724 -0.000062971 -0.000002471 11 1 -0.000070048 -0.000015377 0.000055544 12 1 0.000114611 0.000076313 -0.000023728 13 6 0.000029104 -0.000095757 0.000150578 14 1 -0.000018477 -0.000006528 0.000077279 15 1 -0.000084334 -0.000118884 -0.000033216 16 1 0.000068375 0.000051422 0.000035045 17 6 0.000327219 -0.000259183 0.000210254 18 1 0.000026548 0.000040843 -0.000011011 19 1 -0.000059415 -0.000017175 -0.000091038 20 1 -0.000041149 0.000032302 0.000007338 21 6 -0.000553993 0.001490632 -0.000416758 22 1 -0.000180308 -0.000228260 0.000038480 23 1 0.000687052 -0.000351206 -0.000296593 24 1 0.000130953 -0.000771320 0.000466703 25 6 -0.000260909 0.000093909 -0.000113074 26 1 -0.000004078 -0.000028094 0.000025162 27 1 0.000021050 -0.000001993 0.000008311 28 6 -0.000100900 0.000073336 -0.000062612 29 1 -0.000013930 -0.000021560 0.000006652 30 1 0.000009713 -0.000010526 -0.000007839 31 6 -0.000251764 -0.000102939 0.000227567 32 1 -0.000028989 -0.000032062 -0.000059421 33 6 -0.000176202 0.000067828 0.000038898 34 6 0.000378983 0.000287433 0.000054712 35 1 -0.000084426 -0.000014119 0.000071312 36 1 -0.000266993 0.000281232 -0.000208986 37 1 -0.000194479 -0.000529910 0.000088864 38 6 -0.000338622 -0.000283339 0.000170946 39 1 0.000026184 0.000061080 0.000154411 40 7 -0.000186047 0.001820037 0.000683599 41 1 0.000226898 -0.000826592 -0.001290612 42 1 0.000047963 -0.000782574 0.001029467 43 1 -0.000178110 0.000135447 -0.000274081 44 1 0.000071982 0.000048064 0.000133901 45 1 0.000073428 0.000067455 -0.000101368 46 6 -0.000204622 -0.000259046 0.000075875 47 1 0.000044043 0.000043742 -0.000026973 48 1 0.000028293 -0.000006018 0.000003227 49 6 -0.000287931 -0.000165720 0.000110411 50 6 -0.000435419 -0.000298726 0.000023290 51 1 -0.000015172 0.000346994 0.000069463 52 1 0.000268818 -0.000088147 0.000004229 53 1 0.000012945 -0.000011368 0.000021418 54 6 -0.000208179 -0.000212996 0.000049471 55 1 0.000081261 0.000076502 -0.000071987 56 6 -0.000119901 -0.000051827 0.000028097 57 1 0.000014743 0.000013059 0.000001507 58 1 0.000021091 0.000002568 -0.000017045 59 17 0.000373421 -0.000042356 -0.000031809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820037 RMS 0.000308067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Point Number: 150 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13733 NET REACTION COORDINATE UP TO THIS POINT = 22.09817 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.030358 0.098251 -0.225928 2 6 0 -2.567421 0.876063 -0.171866 3 6 0 -1.746746 0.012945 0.661873 4 6 0 -1.349272 -1.275143 0.102882 5 6 0 -2.712289 -2.072655 0.111009 6 6 0 -3.763333 -1.337348 -0.695009 7 1 0 -2.232250 0.773474 -1.209553 8 1 0 -1.011618 -1.197614 -0.932104 9 1 0 -0.608195 -1.797021 0.710166 10 1 0 -2.490625 -3.054047 -0.315963 11 1 0 -3.033992 -2.242770 1.142498 12 1 0 -3.457614 -1.315322 -1.748475 13 6 0 -4.876070 0.817382 -1.279902 14 1 0 -4.350477 0.912189 -2.233166 15 1 0 -5.777189 0.221595 -1.454246 16 1 0 -5.203333 1.806712 -0.957938 17 6 0 -4.746772 0.145964 1.122108 18 1 0 -4.853074 1.170663 1.486576 19 1 0 -5.753746 -0.261471 0.999474 20 1 0 -4.255520 -0.444022 1.899517 21 6 0 -1.529262 0.247441 2.098066 22 1 0 -0.583898 0.805275 2.173997 23 1 0 -2.291256 0.868060 2.562468 24 1 0 -1.385782 -0.685170 2.649030 25 6 0 -2.634652 2.356831 0.199783 26 1 0 -3.564034 2.783358 -0.180896 27 1 0 -2.661769 2.498738 1.283416 28 6 0 -1.464327 3.147074 -0.416613 29 1 0 -1.499664 3.030489 -1.504790 30 1 0 -1.647134 4.210125 -0.216807 31 6 0 0.782609 2.147020 -0.714993 32 1 0 0.434989 1.888012 -1.716815 33 6 0 -0.090042 2.785335 0.089473 34 6 0 0.256042 3.299289 1.461059 35 1 0 -0.599981 3.254922 2.142180 36 1 0 1.089249 2.768718 1.924459 37 1 0 0.540506 4.355612 1.404769 38 6 0 2.222025 1.827367 -0.454487 39 1 0 2.495701 2.009383 0.588458 40 7 0 -6.449429 -3.524113 -0.782270 41 1 0 -6.254837 -4.105869 -1.592655 42 1 0 -6.522607 -4.152907 0.013262 43 1 0 -7.373993 -3.133897 -0.928210 44 1 0 -4.704342 -1.906948 -0.656794 45 1 0 2.829968 2.518457 -1.053348 46 6 0 2.586850 0.382009 -0.832937 47 1 0 1.980861 -0.305508 -0.232495 48 1 0 2.311110 0.212860 -1.883020 49 6 0 4.047103 0.046125 -0.649722 50 6 0 4.997911 0.712484 -1.602794 51 1 0 5.082979 1.785299 -1.397605 52 1 0 6.002866 0.293323 -1.564356 53 1 0 4.636851 0.613959 -2.631686 54 6 0 4.403277 -0.809271 0.321193 55 1 0 3.618294 -1.242554 0.938824 56 6 0 5.772764 -1.278343 0.656179 57 1 0 6.007569 -1.113522 1.708719 58 1 0 6.550894 -0.821899 0.048673 59 17 0 5.903883 -3.067993 0.410133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3183709 0.0961372 0.0805131 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1988.0215116878 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.89D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000019 -0.000003 0.000029 Rot= 1.000000 -0.000014 -0.000006 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97093774 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15640166D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92007669D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000840917 0.000246302 0.000163406 2 6 -0.000098540 -0.000281049 0.000071680 3 6 -0.000585386 0.000837191 -0.000288324 4 6 0.000737847 -0.000174847 -0.000224016 5 6 0.000435592 0.000113518 -0.000230238 6 6 0.000231026 -0.000249919 0.000102297 7 1 0.000045488 -0.000047031 -0.000075874 8 1 -0.000095218 0.000048426 -0.000005509 9 1 -0.000050592 -0.000056179 -0.000088963 10 1 -0.000028503 -0.000009818 -0.000002014 11 1 -0.000085463 -0.000024508 0.000042727 12 1 -0.000015085 0.000001850 0.000013001 13 6 -0.000486952 -0.000547106 0.000279683 14 1 0.000135073 0.000058266 -0.000183630 15 1 0.000170356 0.000232899 -0.000021012 16 1 -0.000063215 0.000216588 -0.000010964 17 6 0.000070357 -0.000451045 0.000103886 18 1 -0.000050685 0.000161738 0.000056927 19 1 0.000035865 0.000067021 0.000074051 20 1 -0.000011974 0.000027815 -0.000093538 21 6 0.001770787 -0.001146391 -0.000618649 22 1 0.000421098 0.000002893 0.000027968 23 1 -0.001461565 0.000917454 0.000749170 24 1 -0.000300659 0.000406415 -0.000368189 25 6 -0.000171665 0.000020487 -0.000171278 26 1 0.000002166 0.000014501 0.000003049 27 1 -0.000018200 -0.000034336 0.000035907 28 6 -0.000123070 0.000152605 -0.000045911 29 1 -0.000003354 -0.000020335 0.000012592 30 1 0.000000048 -0.000071211 0.000011723 31 6 -0.000195950 -0.000161362 0.000095273 32 1 0.000003894 -0.000001552 0.000033371 33 6 -0.000161873 0.000061424 0.000022921 34 6 -0.000537262 -0.000176425 0.000022172 35 1 -0.000003722 -0.000130602 0.000000316 36 1 0.000162427 -0.000064987 0.000024699 37 1 0.000147865 0.000449337 -0.000052576 38 6 -0.000192019 -0.000191054 0.000308615 39 1 -0.000000782 0.000013244 -0.000167957 40 7 0.000586562 -0.001766126 0.000119563 41 1 -0.000129351 0.000801913 0.001258077 42 1 -0.000084943 0.001220827 -0.001491931 43 1 -0.000465856 0.000093882 0.000263639 44 1 0.000112443 0.000053966 -0.000081315 45 1 -0.000023349 -0.000067204 0.000034376 46 6 -0.000222954 -0.000142781 0.000117949 47 1 -0.000000805 -0.000011103 0.000021138 48 1 0.000006202 0.000024870 -0.000027679 49 6 -0.000230431 -0.000191811 0.000105169 50 6 -0.000232143 0.000049142 0.000162633 51 1 0.000002991 -0.000061891 -0.000024369 52 1 0.000036881 0.000047400 -0.000029016 53 1 0.000033410 -0.000016031 -0.000050527 54 6 -0.000160356 -0.000181095 0.000044297 55 1 0.000041755 0.000040131 -0.000017068 56 6 -0.000108714 -0.000039884 0.000004583 57 1 -0.000002806 0.000001532 -0.000000051 58 1 0.000009478 -0.000007007 0.000007866 59 17 0.000362918 -0.000058948 -0.000024121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770787 RMS 0.000370946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Point Number: 151 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14374 NET REACTION COORDINATE UP TO THIS POINT = 22.24192 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.026191 0.099332 -0.224987 2 6 0 -2.568729 0.876282 -0.174117 3 6 0 -1.745880 0.015820 0.659417 4 6 0 -1.345187 -1.272222 0.099920 5 6 0 -2.706950 -2.072149 0.109303 6 6 0 -3.759534 -1.337441 -0.695011 7 1 0 -2.232566 0.773847 -1.212089 8 1 0 -1.011251 -1.191901 -0.936198 9 1 0 -0.601491 -1.793047 0.704058 10 1 0 -2.483826 -3.052669 -0.319376 11 1 0 -3.027797 -2.244479 1.140923 12 1 0 -3.453474 -1.313443 -1.748479 13 6 0 -4.876780 0.815933 -1.277789 14 1 0 -4.352021 0.914292 -2.231919 15 1 0 -5.775787 0.218464 -1.452088 16 1 0 -5.208003 1.804596 -0.954955 17 6 0 -4.744043 0.143093 1.123725 18 1 0 -4.852843 1.167368 1.490319 19 1 0 -5.749771 -0.266861 1.002378 20 1 0 -4.250400 -0.446703 1.899554 21 6 0 -1.525756 0.248544 2.095720 22 1 0 -0.578389 0.804768 2.171841 23 1 0 -2.294324 0.868528 2.564294 24 1 0 -1.387044 -0.684906 2.641563 25 6 0 -2.636869 2.357181 0.197278 26 1 0 -3.565745 2.783425 -0.185176 27 1 0 -2.666067 2.498693 1.281036 28 6 0 -1.465792 3.148071 -0.417270 29 1 0 -1.500228 3.032550 -1.505549 30 1 0 -1.648793 4.210716 -0.216451 31 6 0 0.780322 2.145379 -0.713506 32 1 0 0.432616 1.885301 -1.715043 33 6 0 -0.092016 2.785912 0.089705 34 6 0 0.253535 3.300768 1.461003 35 1 0 -0.601003 3.253017 2.142594 36 1 0 1.089156 2.773100 1.923224 37 1 0 0.535518 4.358564 1.403975 38 6 0 2.219385 1.824762 -0.452139 39 1 0 2.492748 2.006257 0.590681 40 7 0 -6.450518 -3.520905 -0.781603 41 1 0 -6.268982 -4.094386 -1.598494 42 1 0 -6.509964 -4.150780 0.009874 43 1 0 -7.380018 -3.125971 -0.903154 44 1 0 -4.699209 -1.907621 -0.658532 45 1 0 2.828014 2.515464 -1.050163 46 6 0 2.584245 0.379796 -0.831593 47 1 0 1.978542 -0.308610 -0.231743 48 1 0 2.308465 0.211851 -1.881914 49 6 0 4.044632 0.044098 -0.648954 50 6 0 4.995073 0.712009 -1.601489 51 1 0 5.080181 1.784538 -1.393875 52 1 0 6.000484 0.292941 -1.564801 53 1 0 4.633465 0.615464 -2.630483 54 6 0 4.401571 -0.811268 0.321650 55 1 0 3.617194 -1.244682 0.939567 56 6 0 5.771496 -1.278939 0.656614 57 1 0 6.005670 -1.114009 1.709296 58 1 0 6.549190 -0.821276 0.049501 59 17 0 5.905201 -3.068291 0.410267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3186193 0.0961785 0.0805467 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1988.4330728946 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.88D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000072 0.000062 0.000037 Rot= 1.000000 -0.000009 -0.000011 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97096952 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15726963D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91859870D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000884205 -0.000772917 0.000007905 2 6 0.000256510 0.000423177 -0.000196386 3 6 0.000595728 -0.000166259 -0.000084076 4 6 0.000106111 0.000586575 -0.000568847 5 6 0.000499866 -0.000000013 -0.000147683 6 6 0.000673876 0.000433779 -0.000180574 7 1 -0.000091424 0.000021495 0.000214321 8 1 -0.000004967 -0.000100792 0.000088465 9 1 0.000103264 -0.000067111 0.000168514 10 1 -0.000064737 0.000076311 0.000050172 11 1 0.000021196 0.000030095 -0.000057182 12 1 -0.000036354 -0.000041494 0.000038460 13 6 0.000021522 0.000327551 0.000154676 14 1 -0.000068714 -0.000011071 0.000161571 15 1 -0.000148781 -0.000186057 -0.000059514 16 1 0.000198559 -0.000243631 -0.000091353 17 6 0.000657339 0.000099005 0.000069062 18 1 0.000012968 -0.000151668 -0.000065424 19 1 -0.000077692 -0.000006226 -0.000176410 20 1 0.000012969 -0.000000216 0.000066977 21 6 -0.001400783 0.002295199 0.000076106 22 1 -0.000379384 -0.000226172 0.000202090 23 1 0.001722231 -0.000959944 -0.000958249 24 1 0.000257755 -0.000908061 0.000599466 25 6 -0.000115489 0.000188254 -0.000157447 26 1 0.000051181 -0.000034452 0.000041879 27 1 0.000011722 -0.000018168 -0.000042324 28 6 -0.000181183 0.000018230 -0.000002690 29 1 -0.000005064 -0.000028695 -0.000008575 30 1 -0.000020811 0.000027526 0.000009271 31 6 -0.000217616 -0.000169143 0.000112045 32 1 0.000034524 0.000023105 0.000029399 33 6 -0.000179105 -0.000027424 0.000049634 34 6 0.000055768 0.000284845 -0.000350668 35 1 -0.000361231 -0.000041671 0.000272350 36 1 0.000179569 -0.000109778 0.000046923 37 1 -0.000084660 -0.000030827 0.000027337 38 6 -0.000294142 -0.000290653 0.000226577 39 1 0.000017446 0.000021369 0.000020935 40 7 -0.002079306 0.002320517 -0.000360352 41 1 -0.000340276 -0.000024485 0.000068799 42 1 0.000104349 -0.000879409 0.000627355 43 1 0.002221707 -0.001075207 -0.000174184 44 1 -0.000353651 -0.000092930 0.000057995 45 1 0.000055216 0.000103395 -0.000083089 46 6 -0.000248919 -0.000246913 0.000083567 47 1 0.000013135 0.000027104 -0.000008487 48 1 0.000009318 -0.000010469 0.000010692 49 6 -0.000142040 -0.000113647 0.000071880 50 6 -0.000106290 0.000066008 0.000133773 51 1 0.000008289 -0.000164122 -0.000090200 52 1 -0.000177206 0.000095328 0.000012366 53 1 0.000042396 0.000013491 0.000019681 54 6 -0.000095061 -0.000126908 -0.000003183 55 1 -0.000069185 -0.000052233 0.000049630 56 6 -0.000089726 -0.000033364 0.000040170 57 1 0.000012454 -0.000001615 -0.000010912 58 1 0.000015931 -0.000003092 -0.000000878 59 17 0.000345107 -0.000065521 -0.000031354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320517 RMS 0.000457176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Point Number: 152 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14088 NET REACTION COORDINATE UP TO THIS POINT = 22.38279 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.027825 0.096021 -0.225381 2 6 0 -2.566840 0.878150 -0.174544 3 6 0 -1.742882 0.017930 0.657381 4 6 0 -1.341453 -1.268692 0.095609 5 6 0 -2.701576 -2.071071 0.106767 6 6 0 -3.756595 -1.337752 -0.696153 7 1 0 -2.234894 0.776006 -1.212749 8 1 0 -1.009892 -1.186301 -0.941104 9 1 0 -0.594418 -1.788503 0.697112 10 1 0 -2.477013 -3.050707 -0.322864 11 1 0 -3.019847 -2.244344 1.138888 12 1 0 -3.452340 -1.313305 -1.749975 13 6 0 -4.879412 0.813404 -1.276114 14 1 0 -4.356721 0.913169 -2.230828 15 1 0 -5.778026 0.213574 -1.449641 16 1 0 -5.210305 1.800353 -0.950963 17 6 0 -4.740393 0.139998 1.124504 18 1 0 -4.851404 1.163864 1.490425 19 1 0 -5.745464 -0.273433 1.004258 20 1 0 -4.243639 -0.448631 1.899466 21 6 0 -1.525115 0.251478 2.093530 22 1 0 -0.575694 0.799584 2.172853 23 1 0 -2.282618 0.877257 2.557025 24 1 0 -1.388631 -0.684521 2.642415 25 6 0 -2.638110 2.358680 0.195789 26 1 0 -3.566564 2.783413 -0.189520 27 1 0 -2.670243 2.501435 1.279253 28 6 0 -1.466795 3.149479 -0.417504 29 1 0 -1.500643 3.034642 -1.505894 30 1 0 -1.649566 4.212138 -0.216114 31 6 0 0.778271 2.143580 -0.711977 32 1 0 0.430607 1.882935 -1.713272 33 6 0 -0.093622 2.786008 0.090212 34 6 0 0.251555 3.302053 1.461047 35 1 0 -0.603089 3.251966 2.143903 36 1 0 1.089388 2.777811 1.923347 37 1 0 0.528488 4.360536 1.403357 38 6 0 2.216947 1.821986 -0.449983 39 1 0 2.489793 2.002441 0.593181 40 7 0 -6.451395 -3.515465 -0.778784 41 1 0 -6.277670 -4.082797 -1.601362 42 1 0 -6.501214 -4.155270 0.007830 43 1 0 -7.378965 -3.126715 -0.892657 44 1 0 -4.696617 -1.909853 -0.658877 45 1 0 2.826190 2.513113 -1.047178 46 6 0 2.581819 0.377286 -0.830304 47 1 0 1.976461 -0.311646 -0.230722 48 1 0 2.305690 0.209661 -1.880453 49 6 0 4.042585 0.042587 -0.647900 50 6 0 4.992550 0.711869 -1.600002 51 1 0 5.078827 1.783665 -1.391049 52 1 0 5.997263 0.291861 -1.564789 53 1 0 4.629884 0.617215 -2.628782 54 6 0 4.400058 -0.813330 0.322066 55 1 0 3.615657 -1.249148 0.939085 56 6 0 5.770441 -1.279545 0.657322 57 1 0 6.003552 -1.115006 1.710306 58 1 0 6.547984 -0.820480 0.051082 59 17 0 5.906495 -3.068623 0.410184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3188793 0.0962119 0.0805749 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1988.7992108201 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.88D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000006 -0.000027 0.000001 Rot= 1.000000 -0.000008 -0.000005 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97101326 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15687179D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92317774D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000836293 0.000467427 0.000152616 2 6 -0.000716271 -0.000047772 -0.000035079 3 6 0.000134303 0.000512291 -0.000421387 4 6 0.000335855 0.000414072 -0.000399714 5 6 0.000571141 0.000073791 -0.000270001 6 6 -0.000085028 -0.000629799 -0.000079156 7 1 0.000221886 -0.000048733 -0.000354049 8 1 0.000021227 -0.000079551 0.000111926 9 1 -0.000130098 -0.000047738 0.000121702 10 1 -0.000128390 -0.000012177 0.000026089 11 1 -0.000091788 0.000002156 -0.000027321 12 1 0.000013763 0.000016970 -0.000016386 13 6 -0.000266055 -0.000629912 0.000127347 14 1 0.000072659 0.000004475 0.000001617 15 1 0.000178647 0.000245834 -0.000001940 16 1 -0.000116849 0.000271438 0.000010200 17 6 -0.000138929 -0.000635061 0.000208538 18 1 0.000000328 0.000035731 -0.000014114 19 1 0.000133516 0.000178182 0.000111989 20 1 -0.000051426 0.000105355 -0.000018582 21 6 0.001646599 -0.002309532 -0.000460913 22 1 0.000984846 0.000345545 -0.000069980 23 1 -0.001694836 0.000942059 0.000985248 24 1 -0.000514102 0.000953380 -0.000410599 25 6 -0.000307894 0.000046129 -0.000135439 26 1 0.000057496 -0.000033581 0.000067297 27 1 0.000047170 -0.000000427 -0.000012240 28 6 -0.000052225 0.000170125 -0.000027157 29 1 -0.000000902 -0.000039691 0.000009585 30 1 0.000022291 -0.000019635 -0.000011926 31 6 -0.000246611 -0.000139078 0.000174755 32 1 0.000018716 0.000018940 -0.000040079 33 6 -0.000146768 0.000021421 0.000073303 34 6 -0.000522100 0.000001331 0.000106136 35 1 0.000108028 -0.000093615 -0.000102923 36 1 0.000110758 -0.000083232 -0.000026273 37 1 0.000099769 0.000323556 0.000008571 38 6 -0.000243519 -0.000246084 0.000199319 39 1 0.000017852 0.000035205 -0.000001285 40 7 0.001631041 -0.000738812 0.000834605 41 1 0.000296974 -0.000207475 -0.000219333 42 1 -0.000062882 0.000424863 -0.000479880 43 1 -0.001952511 0.000866763 0.000021584 44 1 0.000339498 0.000139213 0.000034155 45 1 0.000014539 0.000038232 -0.000024643 46 6 -0.000182502 -0.000217618 0.000154183 47 1 0.000031027 0.000030755 0.000019559 48 1 0.000029368 -0.000004472 -0.000079046 49 6 -0.000261656 -0.000159759 0.000091990 50 6 -0.000297674 -0.000099981 0.000105555 51 1 0.000002885 0.000060395 -0.000010195 52 1 0.000040415 0.000018736 -0.000002256 53 1 0.000049179 0.000000173 0.000007736 54 6 -0.000272954 -0.000266937 0.000084835 55 1 0.000150098 0.000125509 -0.000107848 56 6 -0.000131433 -0.000053685 0.000081204 57 1 0.000035270 0.000004758 -0.000016592 58 1 0.000014106 -0.000000549 -0.000011017 59 17 0.000347865 -0.000049906 -0.000044292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309532 RMS 0.000417633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Point Number: 153 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13916 NET REACTION COORDINATE UP TO THIS POINT = 22.52196 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.025386 0.096285 -0.224519 2 6 0 -2.570064 0.879277 -0.176709 3 6 0 -1.741786 0.020550 0.654910 4 6 0 -1.338694 -1.265896 0.093404 5 6 0 -2.697584 -2.070217 0.104531 6 6 0 -3.754494 -1.338462 -0.696830 7 1 0 -2.235331 0.778191 -1.215924 8 1 0 -1.005211 -1.184723 -0.942510 9 1 0 -0.592409 -1.784341 0.697345 10 1 0 -2.472760 -3.049552 -0.325303 11 1 0 -3.014989 -2.243762 1.136605 12 1 0 -3.451986 -1.313929 -1.751115 13 6 0 -4.880503 0.811559 -1.274324 14 1 0 -4.358550 0.912633 -2.229016 15 1 0 -5.777554 0.211038 -1.447697 16 1 0 -5.214427 1.798118 -0.949036 17 6 0 -4.738493 0.137452 1.125952 18 1 0 -4.850685 1.160875 1.492427 19 1 0 -5.742410 -0.276967 1.007279 20 1 0 -4.239544 -0.449713 1.900563 21 6 0 -1.520241 0.251221 2.092188 22 1 0 -0.565399 0.796054 2.169848 23 1 0 -2.281079 0.880771 2.558027 24 1 0 -1.394218 -0.680852 2.640793 25 6 0 -2.639844 2.359948 0.194088 26 1 0 -3.567615 2.785138 -0.191714 27 1 0 -2.672232 2.502779 1.277365 28 6 0 -1.467493 3.150651 -0.418241 29 1 0 -1.500450 3.035935 -1.506669 30 1 0 -1.649947 4.213396 -0.216858 31 6 0 0.776754 2.142697 -0.710773 32 1 0 0.429526 1.882460 -1.712248 33 6 0 -0.094916 2.786596 0.090551 34 6 0 0.249723 3.303852 1.461061 35 1 0 -0.603234 3.248082 2.144967 36 1 0 1.091584 2.782061 1.921048 37 1 0 0.522306 4.364869 1.403414 38 6 0 2.215271 1.820328 -0.448626 39 1 0 2.488091 2.000283 0.594679 40 7 0 -6.451731 -3.513570 -0.778031 41 1 0 -6.291594 -4.064098 -1.617811 42 1 0 -6.482134 -4.170143 -0.001084 43 1 0 -7.387127 -3.121738 -0.861879 44 1 0 -4.693348 -1.909976 -0.656976 45 1 0 2.824722 2.511815 -1.045425 46 6 0 2.580038 0.375626 -0.829075 47 1 0 1.975278 -0.312947 -0.228721 48 1 0 2.303399 0.207550 -1.879043 49 6 0 4.040813 0.041146 -0.647127 50 6 0 4.990498 0.711048 -1.598951 51 1 0 5.078165 1.782320 -1.388432 52 1 0 5.994577 0.289885 -1.565171 53 1 0 4.627036 0.618551 -2.627564 54 6 0 4.398710 -0.815028 0.322448 55 1 0 3.614791 -1.250984 0.939308 56 6 0 5.769407 -1.280199 0.657945 57 1 0 6.002138 -1.115822 1.711027 58 1 0 6.546741 -0.820110 0.052208 59 17 0 5.907285 -3.069010 0.410390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3189849 0.0962401 0.0805944 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1988.9302928769 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.87D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000005 0.000040 0.000054 Rot= 1.000000 -0.000008 -0.000010 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97102825 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15794611D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92058275D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215642 -0.000133324 -0.000240084 2 6 0.000920758 -0.000110695 -0.000245293 3 6 0.000397428 0.000075188 -0.000071675 4 6 0.000416420 0.000308979 -0.000057014 5 6 0.000508232 0.000146977 -0.000292688 6 6 0.000436772 0.000283981 0.000134347 7 1 -0.000236858 -0.000015329 0.000580518 8 1 -0.000022000 0.000006792 -0.000084251 9 1 -0.000124225 -0.000008389 -0.000063050 10 1 0.000011874 -0.000077342 0.000006423 11 1 -0.000121002 -0.000057434 0.000143019 12 1 -0.000018720 0.000072623 -0.000035946 13 6 -0.000139669 0.000047680 0.000393540 14 1 0.000131489 0.000078005 -0.000164957 15 1 -0.000239867 -0.000210000 -0.000044036 16 1 0.000138574 -0.000024290 -0.000055445 17 6 0.000642908 -0.000269845 0.000215882 18 1 -0.000010615 0.000146099 0.000012836 19 1 -0.000273919 -0.000094269 -0.000079509 20 1 -0.000064151 0.000016247 0.000010553 21 6 -0.000868657 0.003532196 -0.000858368 22 1 -0.000850945 -0.000563304 0.000066113 23 1 0.001241508 -0.000634574 -0.000615227 24 1 0.000417954 -0.001932630 0.000741429 25 6 -0.000227684 0.000145073 -0.000292702 26 1 -0.000082501 0.000051309 0.000024226 27 1 0.000008733 -0.000048680 0.000104511 28 6 -0.000189326 0.000049653 -0.000025847 29 1 -0.000013656 -0.000039346 0.000006289 30 1 0.000000484 -0.000063644 -0.000005741 31 6 -0.000131911 -0.000144455 0.000146987 32 1 -0.000027422 -0.000029749 -0.000066827 33 6 -0.000225609 0.000132683 0.000099059 34 6 0.000412016 0.000226538 0.000043859 35 1 -0.000048925 0.000019737 0.000069432 36 1 -0.000372589 0.000315703 -0.000196184 37 1 -0.000164010 -0.000543927 0.000088656 38 6 -0.000203744 -0.000163079 0.000217276 39 1 0.000015191 0.000041513 -0.000030856 40 7 -0.001782971 -0.000986009 0.000652680 41 1 -0.000606341 0.001019255 0.001705242 42 1 -0.000126667 0.001669128 -0.002286337 43 1 0.002424944 -0.001366366 0.000094117 44 1 -0.000246132 -0.000235347 -0.000026836 45 1 -0.000015251 -0.000031247 0.000003731 46 6 -0.000198135 -0.000162750 0.000131783 47 1 -0.000037912 -0.000043362 0.000030482 48 1 0.000024715 0.000009252 -0.000059969 49 6 -0.000228037 -0.000158006 0.000092941 50 6 -0.000346488 -0.000093228 0.000097314 51 1 0.000004384 0.000128654 0.000016808 52 1 0.000161760 -0.000021977 -0.000009259 53 1 0.000023341 -0.000020095 -0.000033079 54 6 -0.000100594 -0.000138446 0.000006882 55 1 -0.000031117 0.000004355 0.000032099 56 6 -0.000118377 -0.000051879 0.000057997 57 1 0.000015596 0.000019790 -0.000005833 58 1 0.000012803 -0.000008065 -0.000023453 59 17 0.000343789 -0.000066329 -0.000056566 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532196 RMS 0.000542387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Point Number: 154 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14023 NET REACTION COORDINATE UP TO THIS POINT = 22.66218 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.024613 0.095249 -0.224345 2 6 0 -2.567076 0.880328 -0.178317 3 6 0 -1.738031 0.023081 0.652388 4 6 0 -1.334768 -1.262499 0.090804 5 6 0 -2.692340 -2.069164 0.102050 6 6 0 -3.751985 -1.338855 -0.697514 7 1 0 -2.236349 0.779111 -1.217066 8 1 0 -1.001435 -1.180546 -0.945290 9 1 0 -0.587856 -1.780283 0.694158 10 1 0 -2.464873 -3.047398 -0.329653 11 1 0 -3.008398 -2.245704 1.134449 12 1 0 -3.450070 -1.312019 -1.752153 13 6 0 -4.882742 0.809532 -1.272316 14 1 0 -4.362055 0.912635 -2.227966 15 1 0 -5.779220 0.205870 -1.444190 16 1 0 -5.218559 1.795546 -0.946044 17 6 0 -4.735446 0.134121 1.127678 18 1 0 -4.849703 1.157263 1.494258 19 1 0 -5.738683 -0.284050 1.010415 20 1 0 -4.233342 -0.451757 1.901210 21 6 0 -1.519514 0.254711 2.088514 22 1 0 -0.562969 0.790772 2.167344 23 1 0 -2.272608 0.886943 2.554965 24 1 0 -1.393322 -0.683917 2.636289 25 6 0 -2.641630 2.360773 0.191992 26 1 0 -3.569358 2.784763 -0.195757 27 1 0 -2.676312 2.504012 1.275294 28 6 0 -1.468899 3.151890 -0.418600 29 1 0 -1.500811 3.037668 -1.507155 30 1 0 -1.651109 4.214608 -0.217100 31 6 0 0.774523 2.141101 -0.709116 32 1 0 0.427296 1.879810 -1.710512 33 6 0 -0.096805 2.787039 0.091170 34 6 0 0.247819 3.305230 1.461150 35 1 0 -0.602607 3.244693 2.147198 36 1 0 1.093027 2.792065 1.919148 37 1 0 0.511014 4.366231 1.403518 38 6 0 2.212576 1.817584 -0.445679 39 1 0 2.483869 1.995668 0.598611 40 7 0 -6.452458 -3.509612 -0.776491 41 1 0 -6.300866 -4.059746 -1.613590 42 1 0 -6.477603 -4.158530 -0.001785 43 1 0 -7.386484 -3.120720 -0.852207 44 1 0 -4.689153 -1.914672 -0.658932 45 1 0 2.823386 2.509563 -1.040574 46 6 0 2.577460 0.373186 -0.827983 47 1 0 1.972508 -0.316680 -0.228705 48 1 0 2.301346 0.206362 -1.878558 49 6 0 4.038348 0.039101 -0.646226 50 6 0 4.987687 0.710664 -1.597382 51 1 0 5.074649 1.782039 -1.384021 52 1 0 5.992467 0.289815 -1.565066 53 1 0 4.623559 0.620240 -2.625988 54 6 0 4.396887 -0.817186 0.322953 55 1 0 3.613257 -1.254114 0.939460 56 6 0 5.768046 -1.280860 0.658575 57 1 0 6.000102 -1.116583 1.711831 58 1 0 6.544868 -0.819321 0.053272 59 17 0 5.908525 -3.069324 0.410139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3192497 0.0962819 0.0806266 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1989.3769475704 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.87D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000039 -0.000013 0.000061 Rot= 1.000000 -0.000004 -0.000009 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97108076 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15710887D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92415143D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072652 -0.000423480 0.000104905 2 6 -0.000711547 0.000109202 0.000206115 3 6 -0.000461912 0.000639377 -0.000440401 4 6 0.000585281 0.000023202 -0.000329844 5 6 0.000534306 -0.000056032 -0.000252102 6 6 0.000568425 -0.000023367 -0.000132774 7 1 0.000148666 -0.000044056 -0.000344975 8 1 -0.000063340 -0.000029848 0.000034386 9 1 -0.000007874 -0.000113518 0.000015848 10 1 -0.000126428 0.000077296 0.000059260 11 1 -0.000033362 0.000060971 -0.000090031 12 1 -0.000014181 -0.000007543 0.000073541 13 6 -0.000367351 -0.000027915 0.000237019 14 1 -0.000062908 0.000000581 0.000043368 15 1 0.000307112 0.000210870 -0.000015962 16 1 0.000184069 -0.000282972 -0.000097216 17 6 0.000472349 -0.000354496 0.000011622 18 1 -0.000082423 0.000122078 0.000045113 19 1 0.000094446 0.000138964 -0.000040918 20 1 -0.000051766 0.000031591 0.000005539 21 6 0.000828256 -0.001774450 0.000382963 22 1 0.000752607 0.000347380 0.000133363 23 1 -0.000599446 0.000334278 0.000225069 24 1 -0.000396440 0.001117654 -0.000514657 25 6 -0.000035069 0.000111254 -0.000212567 26 1 0.000039158 -0.000081324 0.000025340 27 1 0.000029310 -0.000065952 0.000007779 28 6 -0.000073019 0.000183408 -0.000067984 29 1 -0.000007896 -0.000043537 0.000039391 30 1 -0.000006894 -0.000042066 0.000008712 31 6 -0.000232183 -0.000142619 0.000136003 32 1 0.000031333 0.000034946 0.000027470 33 6 -0.000137461 -0.000013238 0.000040299 34 6 -0.000915584 -0.000027200 -0.000430412 35 1 -0.000336869 -0.000173014 0.000191777 36 1 0.000738973 -0.000582815 0.000301329 37 1 0.000257080 0.000946105 -0.000099780 38 6 -0.000173349 -0.000263034 0.000304308 39 1 0.000014979 0.000010356 -0.000209872 40 7 -0.000602871 0.003199177 -0.000841383 41 1 0.000154652 -0.000719682 -0.000896712 42 1 0.000221328 -0.002275665 0.002241640 43 1 0.000145839 0.000120096 -0.000326624 44 1 -0.000017061 0.000259699 0.000089562 45 1 -0.000047747 -0.000029238 0.000029852 46 6 -0.000324063 -0.000238493 0.000087280 47 1 0.000083030 0.000104333 -0.000071272 48 1 0.000033928 0.000055970 0.000101074 49 6 -0.000158046 -0.000155195 0.000065990 50 6 -0.000160198 0.000173006 0.000221218 51 1 0.000043956 -0.000230379 -0.000130919 52 1 -0.000151989 0.000092984 0.000007930 53 1 0.000053732 0.000000450 -0.000000410 54 6 -0.000117808 -0.000165930 0.000020031 55 1 -0.000034330 -0.000006126 0.000047581 56 6 -0.000123227 -0.000045446 0.000051563 57 1 0.000029542 0.000008575 -0.000013204 58 1 0.000016587 -0.000015075 -0.000012202 59 17 0.000338348 -0.000060097 -0.000052018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199177 RMS 0.000463850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Point Number: 155 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13721 NET REACTION COORDINATE UP TO THIS POINT = 22.79940 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.023115 0.093872 -0.224124 2 6 0 -2.569301 0.881246 -0.179807 3 6 0 -1.738344 0.025474 0.650174 4 6 0 -1.330819 -1.260128 0.087988 5 6 0 -2.687161 -2.068735 0.099236 6 6 0 -3.747979 -1.338635 -0.698427 7 1 0 -2.237666 0.780360 -1.219230 8 1 0 -0.998618 -1.176396 -0.948395 9 1 0 -0.582529 -1.776912 0.690381 10 1 0 -2.459008 -3.045923 -0.334052 11 1 0 -3.002378 -2.246708 1.131395 12 1 0 -3.447823 -1.310355 -1.753393 13 6 0 -4.883994 0.807777 -1.270267 14 1 0 -4.365900 0.913158 -2.226966 15 1 0 -5.779171 0.203461 -1.441005 16 1 0 -5.219305 1.791726 -0.942001 17 6 0 -4.732005 0.131110 1.128601 18 1 0 -4.850443 1.154186 1.496401 19 1 0 -5.734002 -0.290275 1.012662 20 1 0 -4.227745 -0.453504 1.901875 21 6 0 -1.516735 0.255006 2.087035 22 1 0 -0.555605 0.785786 2.166489 23 1 0 -2.268918 0.891816 2.553097 24 1 0 -1.399785 -0.682637 2.632258 25 6 0 -2.642889 2.361770 0.189989 26 1 0 -3.570343 2.785049 -0.198938 27 1 0 -2.678951 2.504507 1.273306 28 6 0 -1.469780 3.152981 -0.419492 29 1 0 -1.500940 3.038730 -1.507987 30 1 0 -1.652329 4.215501 -0.217793 31 6 0 0.772839 2.139821 -0.707747 32 1 0 0.425725 1.878094 -1.708998 33 6 0 -0.098276 2.787652 0.091397 34 6 0 0.245341 3.307108 1.461014 35 1 0 -0.604496 3.241190 2.148169 36 1 0 1.094976 2.796290 1.918086 37 1 0 0.504232 4.371383 1.402510 38 6 0 2.210573 1.815319 -0.444008 39 1 0 2.482433 1.993435 0.599530 40 7 0 -6.453647 -3.504362 -0.773537 41 1 0 -6.311455 -4.041755 -1.623537 42 1 0 -6.465172 -4.176187 -0.008465 43 1 0 -7.388003 -3.118368 -0.835124 44 1 0 -4.685568 -1.913451 -0.656927 45 1 0 2.821400 2.506640 -1.038808 46 6 0 2.575208 0.371211 -0.826618 47 1 0 1.970456 -0.318858 -0.227603 48 1 0 2.298874 0.205044 -1.877064 49 6 0 4.036335 0.037654 -0.645192 50 6 0 4.985265 0.710328 -1.595960 51 1 0 5.073671 1.780722 -1.381716 52 1 0 5.989303 0.288686 -1.564891 53 1 0 4.620556 0.621496 -2.624466 54 6 0 4.395400 -0.818925 0.323587 55 1 0 3.612044 -1.257010 0.940019 56 6 0 5.767018 -1.281444 0.659021 57 1 0 5.999078 -1.117111 1.712255 58 1 0 6.543239 -0.818999 0.053695 59 17 0 5.909594 -3.069664 0.410247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3194678 0.0963169 0.0806546 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1989.6866351125 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.86D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000007 -0.000030 -0.000028 Rot= 1.000000 -0.000020 -0.000004 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97112213 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15789007D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92455975D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050999 0.000171722 -0.000002216 2 6 0.000244564 0.000151848 -0.000294863 3 6 0.000963554 -0.000220703 -0.000213439 4 6 -0.000069758 0.000778662 -0.000321523 5 6 0.000691558 0.000063245 -0.000317717 6 6 0.000007288 -0.000216649 -0.000052749 7 1 -0.000061069 -0.000029512 0.000135198 8 1 -0.000029467 -0.000060176 0.000085210 9 1 -0.000004726 0.000001934 0.000094966 10 1 -0.000115533 -0.000035954 0.000043524 11 1 -0.000069332 -0.000002127 0.000050115 12 1 -0.000063808 -0.000086477 0.000014958 13 6 0.000181829 -0.000574750 0.000142480 14 1 0.000076908 -0.000058117 0.000032555 15 1 -0.000197490 -0.000075091 -0.000088605 16 1 -0.000191243 0.000546462 0.000140740 17 6 0.000102615 -0.000135471 0.000442817 18 1 0.000122620 -0.000319369 -0.000222806 19 1 0.000043128 0.000093313 -0.000050535 20 1 -0.000042562 0.000098975 -0.000056035 21 6 -0.000275561 0.001290203 -0.000529106 22 1 -0.000171574 -0.000199380 0.000078304 23 1 0.000455166 -0.000288635 -0.000148019 24 1 0.000083683 -0.000646788 0.000519606 25 6 -0.000336986 0.000037001 -0.000114669 26 1 -0.000004325 0.000050469 0.000051361 27 1 0.000030494 0.000022391 0.000003299 28 6 -0.000106552 0.000016477 -0.000047832 29 1 -0.000002378 -0.000024326 -0.000014310 30 1 0.000005450 0.000003543 0.000000549 31 6 -0.000277934 -0.000092617 0.000205460 32 1 0.000015456 0.000020330 -0.000014215 33 6 -0.000108014 -0.000015795 -0.000002165 34 6 0.000180659 0.000461156 0.000070082 35 1 -0.000004490 0.000001141 0.000004390 36 1 -0.000263858 0.000127496 -0.000182203 37 1 -0.000113205 -0.000449290 0.000113258 38 6 -0.000348951 -0.000340572 0.000128437 39 1 0.000043984 0.000054558 0.000170483 40 7 0.001688259 -0.002953816 0.001454100 41 1 0.000123921 0.000511666 0.000619083 42 1 -0.000398483 0.002326107 -0.002304835 43 1 -0.001490595 0.000446749 0.000404184 44 1 0.000086858 0.000006391 -0.000170093 45 1 0.000108961 0.000176841 -0.000142037 46 6 -0.000241829 -0.000257634 0.000116224 47 1 0.000059840 0.000041621 -0.000021314 48 1 0.000031791 0.000000271 -0.000002779 49 6 -0.000251099 -0.000152563 0.000116990 50 6 -0.000338233 -0.000161251 0.000098945 51 1 0.000014929 0.000183681 0.000004818 52 1 0.000115755 -0.000026613 0.000000807 53 1 0.000030068 -0.000014138 -0.000016599 54 6 -0.000198305 -0.000218478 0.000067134 55 1 0.000062677 0.000069390 -0.000048971 56 6 -0.000122444 -0.000051446 0.000044078 57 1 0.000024255 0.000015206 -0.000004201 58 1 0.000037135 0.000000782 -0.000015925 59 17 0.000317397 -0.000061896 -0.000054396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953816 RMS 0.000455631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Point Number: 156 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13850 NET REACTION COORDINATE UP TO THIS POINT = 22.93790 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.023905 0.092537 -0.223906 2 6 0 -2.568378 0.882338 -0.180730 3 6 0 -1.734397 0.027344 0.648266 4 6 0 -1.328499 -1.256712 0.084943 5 6 0 -2.682977 -2.067645 0.097240 6 6 0 -3.746467 -1.339269 -0.698969 7 1 0 -2.239817 0.781670 -1.220640 8 1 0 -0.997272 -1.171954 -0.951689 9 1 0 -0.578133 -1.772680 0.685717 10 1 0 -2.454846 -3.044694 -0.336021 11 1 0 -2.996673 -2.245625 1.129770 12 1 0 -3.448647 -1.311757 -1.754501 13 6 0 -4.885804 0.805599 -1.268668 14 1 0 -4.368473 0.911406 -2.225430 15 1 0 -5.780647 0.199419 -1.439490 16 1 0 -5.223831 1.789812 -0.938858 17 6 0 -4.729648 0.129132 1.129988 18 1 0 -4.846964 1.151475 1.495252 19 1 0 -5.731124 -0.292884 1.015388 20 1 0 -4.222630 -0.453699 1.902633 21 6 0 -1.514160 0.257399 2.085390 22 1 0 -0.547989 0.776634 2.166531 23 1 0 -2.256135 0.902310 2.548758 24 1 0 -1.405343 -0.680598 2.634935 25 6 0 -2.644372 2.362720 0.188806 26 1 0 -3.571612 2.785923 -0.200880 27 1 0 -2.680919 2.506305 1.271854 28 6 0 -1.470790 3.153932 -0.420080 29 1 0 -1.501161 3.039497 -1.508619 30 1 0 -1.653258 4.216606 -0.218738 31 6 0 0.770954 2.138754 -0.706261 32 1 0 0.423896 1.876962 -1.707444 33 6 0 -0.099754 2.788284 0.091858 34 6 0 0.243859 3.308753 1.460999 35 1 0 -0.604589 3.235902 2.149768 36 1 0 1.097879 2.802013 1.914490 37 1 0 0.494752 4.374282 1.404448 38 6 0 2.208627 1.813499 -0.442631 39 1 0 2.480618 1.991013 0.601266 40 7 0 -6.453512 -3.503063 -0.774005 41 1 0 -6.326642 -4.027181 -1.634286 42 1 0 -6.447281 -4.174428 -0.016360 43 1 0 -7.396617 -3.114440 -0.801505 44 1 0 -4.682679 -1.915385 -0.658918 45 1 0 2.819438 2.505773 -1.037208 46 6 0 2.573251 0.369426 -0.825310 47 1 0 1.969217 -0.320173 -0.225598 48 1 0 2.296184 0.202762 -1.875229 49 6 0 4.034439 0.036133 -0.644215 50 6 0 4.983078 0.709498 -1.594709 51 1 0 5.070900 1.780269 -1.380176 52 1 0 5.987629 0.288276 -1.563642 53 1 0 4.618313 0.620648 -2.623248 54 6 0 4.394016 -0.820716 0.324144 55 1 0 3.611101 -1.259277 0.940517 56 6 0 5.766068 -1.282114 0.659413 57 1 0 5.998204 -1.117587 1.712613 58 1 0 6.541813 -0.818841 0.054094 59 17 0 5.910469 -3.070076 0.410293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3196079 0.0963452 0.0806755 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1989.9142289677 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.87D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000021 0.000078 0.000069 Rot= 1.000000 0.000003 -0.000017 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97112197 A.U. after 12 cycles NFock= 12 Conv=0.79D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15786464D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92551630D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000884096 -0.000028444 0.000091617 2 6 -0.000181183 -0.000062434 0.000101814 3 6 -0.000433921 0.000856047 -0.000139716 4 6 0.000707263 -0.000044664 -0.000472547 5 6 0.000296630 0.000181472 -0.000292426 6 6 0.000364848 -0.000135427 -0.000157096 7 1 0.000114289 -0.000035741 -0.000084223 8 1 -0.000049908 -0.000059002 0.000075363 9 1 -0.000090379 -0.000095625 0.000053455 10 1 0.000009497 -0.000067259 -0.000008073 11 1 -0.000088135 -0.000036087 0.000112047 12 1 0.000142485 0.000137919 -0.000035744 13 6 -0.000721421 0.000034823 0.000408860 14 1 0.000107357 0.000099141 -0.000101254 15 1 0.000176793 0.000185932 0.000000698 16 1 0.000187883 -0.000329644 -0.000251416 17 6 0.000423174 -0.000769270 -0.000037144 18 1 -0.000139655 0.000628353 0.000278730 19 1 -0.000187914 -0.000012829 0.000068522 20 1 -0.000072019 0.000012409 -0.000033756 21 6 0.001375587 -0.000862967 -0.000828957 22 1 0.000480756 0.000085979 -0.000021106 23 1 -0.001279829 0.000792113 0.000665805 24 1 -0.000219445 0.000043831 -0.000183417 25 6 -0.000129243 0.000060268 -0.000256171 26 1 0.000012582 -0.000051846 0.000021783 27 1 -0.000004824 -0.000014464 0.000089284 28 6 -0.000134499 0.000125889 -0.000049196 29 1 -0.000010113 -0.000028544 0.000018429 30 1 0.000016187 -0.000045476 -0.000002569 31 6 -0.000140236 -0.000164067 0.000114816 32 1 -0.000006388 -0.000027632 -0.000051953 33 6 -0.000149338 0.000161713 0.000021477 34 6 -0.000176862 -0.000134303 0.000241988 35 1 0.000228096 -0.000024111 -0.000049626 36 1 -0.000354998 0.000221290 -0.000082851 37 1 0.000056130 -0.000032829 -0.000027070 38 6 -0.000199148 -0.000076242 0.000198598 39 1 0.000010384 0.000056419 -0.000009731 40 7 -0.004493910 0.003834464 -0.000951932 41 1 -0.000677588 0.000289751 0.000868164 42 1 0.000324874 -0.001723844 0.000987308 43 1 0.004766016 -0.002079818 -0.000720959 44 1 -0.000253519 -0.000195922 0.000170811 45 1 -0.000011402 -0.000061055 0.000008151 46 6 -0.000158267 -0.000104683 0.000175431 47 1 -0.000065414 -0.000097393 0.000069179 48 1 0.000023542 -0.000013281 -0.000155606 49 6 -0.000201130 -0.000144565 0.000114337 50 6 -0.000162561 -0.000010107 0.000102145 51 1 0.000003269 -0.000056840 -0.000046429 52 1 -0.000083253 0.000062832 -0.000019570 53 1 0.000062459 -0.000001190 0.000005381 54 6 -0.000127076 -0.000143167 0.000031837 55 1 -0.000010671 0.000015168 0.000009424 56 6 -0.000100579 -0.000046704 0.000031048 57 1 0.000005483 0.000004607 -0.000004212 58 1 0.000027196 0.000000818 -0.000012988 59 17 0.000307952 -0.000073760 -0.000048766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004766016 RMS 0.000678986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Point Number: 157 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13954 NET REACTION COORDINATE UP TO THIS POINT = 23.07743 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.020566 0.092461 -0.223370 2 6 0 -2.568822 0.883477 -0.182477 3 6 0 -1.733494 0.030024 0.646000 4 6 0 -1.325303 -1.254060 0.081959 5 6 0 -2.678716 -2.067298 0.094794 6 6 0 -3.744653 -1.340795 -0.699792 7 1 0 -2.239545 0.783018 -1.222729 8 1 0 -0.994919 -1.168060 -0.954760 9 1 0 -0.573807 -1.768845 0.682257 10 1 0 -2.447879 -3.043402 -0.339749 11 1 0 -2.990435 -2.247417 1.127825 12 1 0 -3.447080 -1.311461 -1.755556 13 6 0 -4.887347 0.803505 -1.266861 14 1 0 -4.370669 0.911037 -2.224229 15 1 0 -5.780850 0.196013 -1.436539 16 1 0 -5.227648 1.787250 -0.937918 17 6 0 -4.726316 0.126387 1.131485 18 1 0 -4.845863 1.148927 1.498967 19 1 0 -5.726787 -0.298318 1.019443 20 1 0 -4.216647 -0.455647 1.902949 21 6 0 -1.510932 0.258273 2.082851 22 1 0 -0.540271 0.771313 2.163489 23 1 0 -2.255004 0.906164 2.549721 24 1 0 -1.409030 -0.681569 2.629621 25 6 0 -2.646140 2.363665 0.186687 26 1 0 -3.572850 2.786119 -0.205391 27 1 0 -2.685337 2.507938 1.269746 28 6 0 -1.471765 3.154851 -0.420773 29 1 0 -1.501235 3.040733 -1.509393 30 1 0 -1.654134 4.217547 -0.219565 31 6 0 0.769334 2.137608 -0.705127 32 1 0 0.422273 1.874990 -1.706191 33 6 0 -0.101156 2.788686 0.092111 34 6 0 0.241468 3.309736 1.461161 35 1 0 -0.602550 3.228354 2.152857 36 1 0 1.100824 2.813243 1.911557 37 1 0 0.481277 4.377207 1.404587 38 6 0 2.206592 1.811600 -0.440330 39 1 0 2.476940 1.987608 0.604632 40 7 0 -6.455756 -3.497477 -0.770924 41 1 0 -6.333430 -4.008880 -1.639118 42 1 0 -6.436858 -4.188118 -0.023962 43 1 0 -7.392898 -3.121027 -0.794705 44 1 0 -4.680534 -1.918582 -0.656739 45 1 0 2.818683 2.504168 -1.033292 46 6 0 2.571253 0.367606 -0.824140 47 1 0 1.967239 -0.323191 -0.224887 48 1 0 2.294452 0.201385 -1.874526 49 6 0 4.032616 0.034776 -0.643240 50 6 0 4.980878 0.709085 -1.593442 51 1 0 5.067640 1.779829 -1.378285 52 1 0 5.985500 0.288366 -1.562551 53 1 0 4.616010 0.620205 -2.621898 54 6 0 4.392678 -0.822308 0.324702 55 1 0 3.609932 -1.261909 0.940753 56 6 0 5.765078 -1.282614 0.660054 57 1 0 5.996379 -1.118370 1.713498 58 1 0 6.540593 -0.818197 0.055308 59 17 0 5.911384 -3.070305 0.410322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3198236 0.0963784 0.0807021 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1990.2055381510 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.86D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000023 -0.000091 -0.000025 Rot= 1.000000 -0.000023 0.000002 -0.000017 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97117309 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15853410D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92545063D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000720023 -0.000615344 -0.000097525 2 6 -0.000065007 0.000002114 -0.000260640 3 6 0.000357864 0.000097714 -0.000293324 4 6 0.000264687 0.000452307 -0.000325296 5 6 0.000643312 -0.000089248 -0.000217323 6 6 0.000508102 0.000373779 0.000151300 7 1 -0.000026204 0.000015859 0.000175344 8 1 -0.000023748 -0.000081240 0.000031990 9 1 -0.000081083 -0.000082344 0.000063035 10 1 -0.000108568 0.000013480 0.000058002 11 1 -0.000097356 0.000020634 -0.000063198 12 1 -0.000071094 -0.000020565 0.000049870 13 6 -0.000030310 0.000299108 0.000275079 14 1 -0.000079485 0.000022472 0.000030973 15 1 0.000010629 -0.000112902 -0.000029992 16 1 0.000283308 -0.000337207 -0.000083373 17 6 0.000734071 -0.000056265 0.000262193 18 1 -0.000024452 -0.000041668 -0.000055287 19 1 -0.000207374 -0.000025058 -0.000165092 20 1 -0.000047076 0.000001653 0.000045220 21 6 -0.000683087 0.001225696 0.000367488 22 1 -0.000309815 -0.000113723 0.000132808 23 1 0.001188926 -0.000790757 -0.000691376 24 1 0.000040016 -0.000216882 0.000086908 25 6 -0.000220051 0.000253231 -0.000242653 26 1 0.000073247 -0.000072338 0.000061196 27 1 0.000051221 -0.000064811 -0.000036431 28 6 -0.000128784 0.000128562 -0.000046017 29 1 -0.000008102 -0.000046457 0.000032888 30 1 0.000016916 -0.000049667 0.000018720 31 6 -0.000178128 -0.000135193 0.000122587 32 1 0.000041831 0.000028733 -0.000013578 33 6 -0.000247467 0.000017128 0.000091701 34 6 -0.000500953 0.000333070 -0.000465221 35 1 -0.000392288 -0.000094794 0.000224822 36 1 0.000556001 -0.000460152 0.000246862 37 1 0.000112536 0.000396151 -0.000039766 38 6 -0.000171994 -0.000228870 0.000384462 39 1 0.000015159 0.000021608 -0.000269651 40 7 0.003649376 -0.003070103 0.001256044 41 1 0.000322595 0.000089340 0.000336229 42 1 -0.000451170 0.001884801 -0.001938038 43 1 -0.003590106 0.001396934 0.000516109 44 1 0.000086831 0.000261486 -0.000013692 45 1 -0.000045803 -0.000064686 0.000033409 46 6 -0.000296343 -0.000257622 0.000168807 47 1 0.000091314 0.000135591 -0.000085887 48 1 0.000048279 0.000055098 0.000032655 49 6 -0.000231219 -0.000163027 0.000125626 50 6 -0.000284845 0.000011149 0.000150057 51 1 0.000049164 -0.000069517 -0.000083308 52 1 0.000002881 0.000059998 -0.000013327 53 1 0.000067186 0.000020337 -0.000026328 54 6 -0.000180751 -0.000191367 0.000062759 55 1 0.000047327 0.000054220 -0.000025156 56 6 -0.000125673 -0.000051591 0.000072607 57 1 0.000033099 0.000009251 -0.000019160 58 1 0.000026169 -0.000005815 -0.000005817 59 17 0.000306314 -0.000072288 -0.000061291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003649376 RMS 0.000575264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Point Number: 158 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13467 NET REACTION COORDINATE UP TO THIS POINT = 23.21210 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.021432 0.091102 -0.222816 2 6 0 -2.569119 0.884417 -0.183665 3 6 0 -1.732203 0.032140 0.644196 4 6 0 -1.322385 -1.251600 0.080108 5 6 0 -2.674484 -2.066399 0.093189 6 6 0 -3.741030 -1.338991 -0.699408 7 1 0 -2.241254 0.784529 -1.223902 8 1 0 -0.992003 -1.165429 -0.956638 9 1 0 -0.570283 -1.765583 0.680397 10 1 0 -2.442855 -3.041373 -0.343588 11 1 0 -2.985347 -2.248471 1.125898 12 1 0 -3.445180 -1.309056 -1.755529 13 6 0 -4.888650 0.802698 -1.264772 14 1 0 -4.374967 0.911242 -2.223189 15 1 0 -5.781813 0.193325 -1.432622 16 1 0 -5.226507 1.783940 -0.933735 17 6 0 -4.724103 0.124199 1.133192 18 1 0 -4.848388 1.146522 1.501329 19 1 0 -5.723544 -0.306508 1.021761 20 1 0 -4.211102 -0.456210 1.903966 21 6 0 -1.509781 0.259522 2.081170 22 1 0 -0.533073 0.759346 2.162741 23 1 0 -2.242309 0.915484 2.545262 24 1 0 -1.417859 -0.682616 2.627237 25 6 0 -2.647253 2.364897 0.184733 26 1 0 -3.573463 2.785983 -0.209608 27 1 0 -2.688803 2.509580 1.267566 28 6 0 -1.472415 3.155975 -0.421483 29 1 0 -1.501237 3.041757 -1.510050 30 1 0 -1.654554 4.218614 -0.220276 31 6 0 0.768035 2.136561 -0.704071 32 1 0 0.421207 1.873238 -1.705058 33 6 0 -0.102319 2.789227 0.092249 34 6 0 0.239435 3.312069 1.460810 35 1 0 -0.602617 3.221544 2.155272 36 1 0 1.105361 2.821903 1.909601 37 1 0 0.468466 4.382881 1.403735 38 6 0 2.204928 1.809626 -0.438765 39 1 0 2.475538 1.985824 0.605428 40 7 0 -6.454290 -3.496798 -0.771056 41 1 0 -6.341254 -3.989827 -1.650193 42 1 0 -6.424253 -4.197379 -0.038496 43 1 0 -7.400277 -3.118574 -0.765113 44 1 0 -4.676830 -1.916706 -0.653949 45 1 0 2.817404 2.501000 -1.031637 46 6 0 2.569351 0.365812 -0.823049 47 1 0 1.965170 -0.325388 -0.224500 48 1 0 2.292994 0.200542 -1.873843 49 6 0 4.030837 0.033358 -0.642469 50 6 0 4.978688 0.708230 -1.592730 51 1 0 5.065525 1.778667 -1.378028 52 1 0 5.983272 0.287934 -1.561867 53 1 0 4.614097 0.619329 -2.621263 54 6 0 4.391398 -0.823892 0.325134 55 1 0 3.608931 -1.264107 0.941072 56 6 0 5.764056 -1.283394 0.660570 57 1 0 5.994756 -1.119445 1.714199 58 1 0 6.539523 -0.818050 0.056485 59 17 0 5.911845 -3.070885 0.410315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3199275 0.0964152 0.0807264 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1990.4826931467 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.86D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000003 0.000004 0.000012 Rot= 1.000000 -0.000014 -0.000010 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97120277 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15783297D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92771387D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650029 0.000475739 0.000164835 2 6 -0.000014179 0.000229856 0.000108313 3 6 0.000347719 0.000215061 -0.000407962 4 6 0.000313578 0.000490912 -0.000240058 5 6 0.000760082 0.000112151 -0.000384300 6 6 -0.000262829 -0.000657924 -0.000014104 7 1 0.000028088 -0.000098687 -0.000102529 8 1 -0.000036087 -0.000054618 0.000065602 9 1 -0.000058443 -0.000044659 0.000065141 10 1 -0.000203146 0.000043142 0.000077349 11 1 -0.000112107 -0.000004168 0.000063437 12 1 -0.000112178 -0.000038061 0.000016354 13 6 -0.000140344 -0.001379736 0.000100923 14 1 0.000170635 -0.000038396 -0.000105520 15 1 0.000096697 0.000269882 -0.000052205 16 1 -0.000435991 0.000994703 0.000258843 17 6 -0.000262497 -0.000471171 0.000356195 18 1 0.000069452 -0.000400279 -0.000289781 19 1 0.000476073 0.000410331 0.000060977 20 1 -0.000085857 0.000140039 -0.000038069 21 6 0.001095047 -0.000696728 -0.000688985 22 1 0.000171935 -0.000000545 0.000090452 23 1 -0.000819934 0.000538680 0.000531800 24 1 -0.000153562 0.000225908 0.000061244 25 6 -0.000314599 -0.000010025 -0.000230530 26 1 0.000016530 0.000058176 0.000073619 27 1 0.000056584 -0.000012580 0.000006176 28 6 -0.000103079 0.000051100 -0.000074024 29 1 0.000004275 -0.000027124 -0.000012762 30 1 -0.000001289 -0.000006244 0.000012465 31 6 -0.000261294 -0.000083533 0.000208007 32 1 0.000023014 0.000046549 0.000004427 33 6 -0.000133724 -0.000003558 0.000092785 34 6 -0.000034074 0.000241315 0.000227820 35 1 0.000059579 0.000032291 -0.000147351 36 1 -0.000307556 0.000155260 -0.000264954 37 1 0.000057423 -0.000269230 0.000109622 38 6 -0.000354063 -0.000431031 0.000150288 39 1 0.000070402 0.000037686 0.000139375 40 7 -0.003209228 0.002323842 0.000943362 41 1 -0.000530596 -0.000026179 -0.000144253 42 1 0.000164756 -0.000455698 0.000087273 43 1 0.003510811 -0.001526683 -0.000709362 44 1 0.000134878 -0.000017748 -0.000312383 45 1 0.000121807 0.000228459 -0.000169490 46 6 -0.000301012 -0.000282694 0.000049527 47 1 0.000107874 0.000104346 -0.000072567 48 1 0.000033650 0.000036459 0.000124444 49 6 -0.000243734 -0.000155926 0.000125431 50 6 -0.000333248 -0.000162436 0.000092639 51 1 0.000023145 0.000168720 0.000012061 52 1 0.000127144 -0.000015112 -0.000011885 53 1 0.000030865 -0.000011868 -0.000029604 54 6 -0.000164854 -0.000184977 0.000057240 55 1 0.000035667 0.000053090 -0.000020911 56 6 -0.000129740 -0.000053642 0.000107175 57 1 0.000037060 0.000012523 -0.000022017 58 1 0.000020987 -0.000011073 -0.000025667 59 17 0.000303457 -0.000063886 -0.000073928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003510811 RMS 0.000504677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Point Number: 159 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13692 NET REACTION COORDINATE UP TO THIS POINT = 23.34903 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.019414 0.089917 -0.222031 2 6 0 -2.569238 0.885599 -0.185233 3 6 0 -1.728957 0.034434 0.641423 4 6 0 -1.318584 -1.248664 0.076985 5 6 0 -2.669506 -2.065450 0.090443 6 6 0 -3.739820 -1.341282 -0.700200 7 1 0 -2.242002 0.785512 -1.226002 8 1 0 -0.987902 -1.162883 -0.959553 9 1 0 -0.566623 -1.762134 0.678056 10 1 0 -2.438472 -3.040600 -0.345218 11 1 0 -2.979768 -2.247352 1.123414 12 1 0 -3.447235 -1.310897 -1.757198 13 6 0 -4.890470 0.799225 -1.262765 14 1 0 -4.376692 0.909762 -2.221564 15 1 0 -5.782192 0.189186 -1.430969 16 1 0 -5.233843 1.782072 -0.931421 17 6 0 -4.720400 0.121734 1.134733 18 1 0 -4.841150 1.143467 1.500860 19 1 0 -5.719848 -0.303590 1.024933 20 1 0 -4.207398 -0.457957 1.905817 21 6 0 -1.505694 0.260946 2.078709 22 1 0 -0.525767 0.753815 2.162438 23 1 0 -2.236698 0.921441 2.543546 24 1 0 -1.421582 -0.680602 2.625401 25 6 0 -2.649138 2.365848 0.182835 26 1 0 -3.575174 2.787045 -0.211390 27 1 0 -2.690441 2.510536 1.265515 28 6 0 -1.473894 3.157138 -0.422417 29 1 0 -1.501413 3.042861 -1.511082 30 1 0 -1.656149 4.219754 -0.221225 31 6 0 0.765839 2.135589 -0.702045 32 1 0 0.419449 1.872801 -1.703197 33 6 0 -0.104451 2.790152 0.092978 34 6 0 0.237301 3.313558 1.461058 35 1 0 -0.603355 3.217303 2.156200 36 1 0 1.106657 2.826932 1.905311 37 1 0 0.461114 4.385280 1.406218 38 6 0 2.202734 1.807670 -0.437232 39 1 0 2.474650 1.983722 0.606589 40 7 0 -6.456580 -3.491762 -0.768976 41 1 0 -6.355866 -3.974703 -1.658519 42 1 0 -6.420709 -4.204036 -0.047583 43 1 0 -7.396673 -3.115381 -0.756694 44 1 0 -4.673672 -1.920469 -0.655162 45 1 0 2.814518 2.499943 -1.030535 46 6 0 2.567086 0.364016 -0.821386 47 1 0 1.963933 -0.326083 -0.221845 48 1 0 2.289477 0.198340 -1.871211 49 6 0 4.028630 0.031635 -0.641320 50 6 0 4.976125 0.707475 -1.591357 51 1 0 5.060071 1.778878 -1.377625 52 1 0 5.982412 0.289894 -1.559166 53 1 0 4.612917 0.616476 -2.620332 54 6 0 4.389827 -0.825638 0.326044 55 1 0 3.607915 -1.265674 0.942316 56 6 0 5.762974 -1.283986 0.661271 57 1 0 5.994026 -1.119955 1.714761 58 1 0 6.537767 -0.817737 0.056989 59 17 0 5.913205 -3.071153 0.410271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3201406 0.0964436 0.0807495 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1990.7533465785 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.86D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000049 0.000035 -0.000043 Rot= 1.000000 -0.000017 0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97125536 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15851870D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92778349D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031439 -0.000286644 -0.000212448 2 6 0.000142823 -0.000204540 -0.000114263 3 6 0.000036678 0.000503120 -0.000268158 4 6 0.000282878 0.000102076 -0.000206722 5 6 0.000277287 0.000074219 -0.000155714 6 6 0.000735785 0.000393195 -0.000093565 7 1 -0.000061845 -0.000011843 0.000057560 8 1 -0.000020946 0.000009319 -0.000020248 9 1 -0.000039539 -0.000027144 -0.000042846 10 1 0.000068667 -0.000147139 -0.000065362 11 1 -0.000022834 0.000000750 0.000100701 12 1 0.000112750 0.000067592 -0.000001843 13 6 -0.000215840 0.000939253 0.000381951 14 1 -0.000098725 0.000010734 0.000182647 15 1 -0.000153711 -0.000222304 -0.000065807 16 1 0.000481144 -0.000833099 -0.000275040 17 6 0.001049900 -0.000173465 0.000174689 18 1 -0.000081708 0.000624888 0.000261146 19 1 -0.000727496 -0.000416805 -0.000110782 20 1 -0.000062713 -0.000061144 -0.000082213 21 6 -0.000079138 0.000622145 -0.000292427 22 1 0.000133997 0.000044578 0.000061360 23 1 0.000179634 -0.000181534 -0.000145310 24 1 -0.000004726 -0.000405176 0.000199372 25 6 -0.000060958 0.000025040 -0.000210318 26 1 -0.000082836 -0.000013063 -0.000016289 27 1 0.000000401 -0.000011106 0.000115890 28 6 -0.000074557 0.000085679 -0.000084527 29 1 -0.000011110 -0.000015774 0.000042164 30 1 -0.000003872 -0.000011662 -0.000003684 31 6 -0.000209509 -0.000106057 0.000158524 32 1 -0.000029798 -0.000036295 -0.000059733 33 6 -0.000046689 0.000074660 -0.000075256 34 6 -0.000329045 0.000154784 -0.000019817 35 1 0.000105043 0.000021143 0.000055606 36 1 -0.000068909 -0.000046400 0.000126465 37 1 0.000029764 -0.000084379 -0.000044103 38 6 -0.000240778 -0.000037579 0.000081610 39 1 0.000021759 0.000076536 0.000199822 40 7 0.001557254 -0.001151411 -0.002278794 41 1 0.000072548 0.000886867 0.002036327 42 1 -0.000181365 -0.000074574 -0.000026249 43 1 -0.001514828 0.000640283 0.000423000 44 1 -0.000368929 -0.000144749 0.000136865 45 1 0.000040083 0.000007123 -0.000055311 46 6 -0.000090583 -0.000020516 0.000143435 47 1 -0.000151539 -0.000227162 0.000139768 48 1 0.000011336 -0.000043468 -0.000212811 49 6 -0.000094204 -0.000076756 0.000068517 50 6 -0.000035393 0.000004006 0.000077500 51 1 -0.000002855 -0.000164558 -0.000069572 52 1 -0.000248985 0.000098452 0.000007774 53 1 0.000047369 0.000012902 0.000043634 54 6 -0.000038963 -0.000075496 0.000009083 55 1 -0.000095242 -0.000062570 0.000072192 56 6 -0.000082830 -0.000049374 0.000001721 57 1 0.000005304 0.000009695 0.000013671 58 1 0.000007574 0.000000297 -0.000005905 59 17 0.000264459 -0.000065550 -0.000057879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278794 RMS 0.000374164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Point Number: 160 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13646 NET REACTION COORDINATE UP TO THIS POINT = 23.48549 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.018262 0.089027 -0.221675 2 6 0 -2.568487 0.886089 -0.186978 3 6 0 -1.726553 0.037093 0.639000 4 6 0 -1.315204 -1.245780 0.074027 5 6 0 -2.664691 -2.064762 0.088821 6 6 0 -3.736847 -1.341480 -0.700240 7 1 0 -2.243513 0.786049 -1.228125 8 1 0 -0.985813 -1.158552 -0.963042 9 1 0 -0.561297 -1.758358 0.673240 10 1 0 -2.431861 -3.039421 -0.348012 11 1 0 -2.972799 -2.247451 1.122411 12 1 0 -3.445527 -1.310315 -1.757691 13 6 0 -4.892185 0.797792 -1.260338 14 1 0 -4.380672 0.908373 -2.219505 15 1 0 -5.783328 0.184475 -1.427064 16 1 0 -5.233348 1.777539 -0.927903 17 6 0 -4.716598 0.119975 1.136749 18 1 0 -4.838746 1.142128 1.504856 19 1 0 -5.716531 -0.309426 1.027715 20 1 0 -4.201855 -0.460536 1.905953 21 6 0 -1.502364 0.263236 2.076305 22 1 0 -0.517423 0.746618 2.161354 23 1 0 -2.227754 0.929445 2.540556 24 1 0 -1.425839 -0.680291 2.623415 25 6 0 -2.650421 2.366290 0.180811 26 1 0 -3.576836 2.786329 -0.214263 27 1 0 -2.692938 2.511112 1.263585 28 6 0 -1.475231 3.158127 -0.423483 29 1 0 -1.501994 3.043669 -1.512083 30 1 0 -1.658037 4.220716 -0.222639 31 6 0 0.763494 2.134181 -0.700786 32 1 0 0.416894 1.870314 -1.701738 33 6 0 -0.106269 2.790890 0.093012 34 6 0 0.234377 3.314647 1.461025 35 1 0 -0.603562 3.211030 2.158447 36 1 0 1.108185 2.834313 1.903293 37 1 0 0.449772 4.388034 1.407235 38 6 0 2.200064 1.805703 -0.434858 39 1 0 2.470669 1.980894 0.610165 40 7 0 -6.457462 -3.488153 -0.769110 41 1 0 -6.359618 -3.954392 -1.660302 42 1 0 -6.414456 -4.216605 -0.061622 43 1 0 -7.400875 -3.110209 -0.736270 44 1 0 -4.670966 -1.922940 -0.651604 45 1 0 2.812647 2.498284 -1.027306 46 6 0 2.564590 0.361949 -0.819924 47 1 0 1.961456 -0.330277 -0.221005 48 1 0 2.287581 0.196629 -1.870477 49 6 0 4.026494 0.030328 -0.640026 50 6 0 4.973193 0.706470 -1.590296 51 1 0 5.053254 1.778529 -1.380129 52 1 0 5.980157 0.292013 -1.554927 53 1 0 4.611595 0.610695 -2.619325 54 6 0 4.388324 -0.827306 0.326856 55 1 0 3.606606 -1.269009 0.942987 56 6 0 5.761947 -1.284604 0.661659 57 1 0 5.993028 -1.120565 1.715184 58 1 0 6.536051 -0.817334 0.057350 59 17 0 5.914157 -3.071506 0.410269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3203637 0.0964851 0.0807827 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1991.1198262029 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.85D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000014 -0.000065 0.000055 Rot= 1.000000 -0.000010 -0.000011 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97126981 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15896430D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92915149D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127069 -0.000253360 0.000103260 2 6 -0.000267343 0.000225266 -0.000038306 3 6 0.000349828 0.000158835 -0.000163495 4 6 0.000324078 0.000263055 -0.000372363 5 6 0.000552369 0.000031192 -0.000248338 6 6 -0.000152914 -0.000290031 0.000132884 7 1 0.000077669 -0.000018778 -0.000092965 8 1 -0.000073094 -0.000049377 0.000104905 9 1 -0.000021927 -0.000031882 0.000062837 10 1 -0.000094674 0.000071964 0.000059028 11 1 -0.000067806 -0.000032404 -0.000013122 12 1 -0.000047191 -0.000029219 0.000077154 13 6 -0.000083590 -0.001473883 0.000117134 14 1 0.000129005 0.000088757 -0.000259549 15 1 0.000329169 0.000388879 0.000079154 16 1 -0.000396573 0.000928853 0.000231931 17 6 -0.000149872 -0.000336702 0.000106130 18 1 -0.000044501 -0.000175901 -0.000085938 19 1 0.000341718 0.000278803 0.000071878 20 1 0.000034722 0.000030135 0.000006761 21 6 0.000460580 -0.000144380 -0.000028424 22 1 -0.000115294 -0.000059624 -0.000013766 23 1 -0.000026549 -0.000086672 0.000011486 24 1 -0.000135243 0.000309139 -0.000176814 25 6 -0.000191840 0.000048167 -0.000169046 26 1 0.000055074 -0.000014657 0.000011193 27 1 0.000009564 -0.000019960 -0.000002049 28 6 -0.000106359 0.000112858 -0.000076078 29 1 0.000005709 -0.000012102 -0.000001051 30 1 0.000029970 -0.000026078 0.000011544 31 6 -0.000166065 -0.000101789 0.000091349 32 1 0.000048017 0.000014968 0.000012350 33 6 -0.000195935 0.000031243 -0.000020292 34 6 -0.000257537 0.000196569 0.000103963 35 1 0.000042782 0.000042197 -0.000029998 36 1 -0.000051580 -0.000076437 0.000054861 37 1 0.000048204 -0.000012010 -0.000045854 38 6 -0.000189103 -0.000210389 0.000352955 39 1 -0.000018780 0.000001556 -0.000270067 40 7 -0.001520833 0.000970378 0.004847155 41 1 -0.000226712 -0.001074804 -0.003546002 42 1 -0.000246074 0.001484578 -0.000678865 43 1 0.001931703 -0.001078885 -0.000476654 44 1 0.000403982 0.000390593 -0.000172137 45 1 -0.000013730 -0.000073584 0.000050120 46 6 -0.000314945 -0.000337774 0.000190081 47 1 0.000156733 0.000269664 -0.000158440 48 1 0.000043179 0.000052991 0.000082342 49 6 -0.000271808 -0.000171895 0.000208757 50 6 -0.000261832 -0.000095204 0.000052054 51 1 0.000025509 0.000026907 -0.000020229 52 1 0.000043741 0.000032979 -0.000035345 53 1 0.000064607 0.000028097 -0.000034156 54 6 -0.000230160 -0.000199426 0.000118097 55 1 0.000109402 0.000102816 -0.000095194 56 6 -0.000093338 -0.000041069 0.000059452 57 1 0.000003310 0.000006220 -0.000011790 58 1 0.000037730 -0.000001386 -0.000005885 59 17 0.000247773 -0.000057997 -0.000068602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847155 RMS 0.000561821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Point Number: 161 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14088 NET REACTION COORDINATE UP TO THIS POINT = 23.62637 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.017490 0.088375 -0.221492 2 6 0 -2.569384 0.886718 -0.188035 3 6 0 -1.725234 0.038997 0.637113 4 6 0 -1.312893 -1.243627 0.071613 5 6 0 -2.661047 -2.064270 0.087452 6 6 0 -3.734028 -1.340986 -0.700058 7 1 0 -2.244832 0.787072 -1.229745 8 1 0 -0.985675 -1.154970 -0.965988 9 1 0 -0.556524 -1.754909 0.668951 10 1 0 -2.427459 -3.037986 -0.351035 11 1 0 -2.967595 -2.248720 1.121281 12 1 0 -3.442504 -1.308259 -1.757291 13 6 0 -4.892292 0.796483 -1.258825 14 1 0 -4.382968 0.910601 -2.219585 15 1 0 -5.782175 0.183449 -1.424296 16 1 0 -5.236527 1.776748 -0.924131 17 6 0 -4.715328 0.117530 1.137662 18 1 0 -4.841730 1.139463 1.506849 19 1 0 -5.713403 -0.316818 1.031087 20 1 0 -4.195918 -0.461020 1.905494 21 6 0 -1.500063 0.263485 2.074532 22 1 0 -0.509204 0.734767 2.160112 23 1 0 -2.218381 0.936926 2.538425 24 1 0 -1.435299 -0.680182 2.620834 25 6 0 -2.651522 2.366880 0.179274 26 1 0 -3.577549 2.786201 -0.217561 27 1 0 -2.695798 2.511855 1.261990 28 6 0 -1.475847 3.158743 -0.424201 29 1 0 -1.502218 3.044367 -1.512786 30 1 0 -1.658538 4.221319 -0.223382 31 6 0 0.762275 2.133218 -0.700019 32 1 0 0.415622 1.868113 -1.700680 33 6 0 -0.107310 2.791097 0.093024 34 6 0 0.231956 3.316247 1.461165 35 1 0 -0.604006 3.205710 2.160338 36 1 0 1.109727 2.841097 1.902852 37 1 0 0.438890 4.391876 1.406551 38 6 0 2.198400 1.804056 -0.433124 39 1 0 2.467669 1.978873 0.612057 40 7 0 -6.457012 -3.485920 -0.765875 41 1 0 -6.379509 -3.929037 -1.686300 42 1 0 -6.407877 -4.223206 -0.074832 43 1 0 -7.396094 -3.108709 -0.716685 44 1 0 -4.666620 -1.921813 -0.651647 45 1 0 2.812102 2.496176 -1.024487 46 6 0 2.563134 0.360536 -0.819144 47 1 0 1.959427 -0.332059 -0.221659 48 1 0 2.287299 0.196301 -1.870359 49 6 0 4.025093 0.029468 -0.638963 50 6 0 4.971308 0.705621 -1.589760 51 1 0 5.046368 1.778948 -1.385047 52 1 0 5.979788 0.295489 -1.549989 53 1 0 4.612522 0.603084 -2.619255 54 6 0 4.387339 -0.828470 0.327442 55 1 0 3.605841 -1.271038 0.943066 56 6 0 5.761236 -1.285048 0.662202 57 1 0 5.991856 -1.121221 1.715858 58 1 0 6.535230 -0.817142 0.058263 59 17 0 5.914584 -3.071719 0.410325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3205307 0.0965151 0.0808077 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1991.3788689676 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.85D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000046 0.000050 -0.000136 Rot= 1.000000 -0.000045 0.000007 0.000003 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97121253 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15957693D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92926977D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231219 0.000113688 0.000469788 2 6 0.000130830 0.000331204 -0.000165102 3 6 0.000399001 -0.000073173 -0.000148447 4 6 0.000384198 0.000462875 -0.000413267 5 6 0.000681967 0.000056173 -0.000120982 6 6 0.000332898 -0.000070813 -0.000120680 7 1 -0.000002313 -0.000022208 0.000121711 8 1 -0.000006455 -0.000098202 0.000081558 9 1 -0.000111166 -0.000033301 0.000089004 10 1 -0.000138274 0.000055106 0.000061812 11 1 -0.000092194 -0.000011189 -0.000080290 12 1 -0.000075030 -0.000100840 -0.000024618 13 6 -0.000194204 0.000437745 0.000147560 14 1 0.000015130 -0.000073875 0.000235418 15 1 -0.000379958 -0.000186493 -0.000167703 16 1 0.000147991 -0.000265601 -0.000164121 17 6 0.000097630 -0.000170533 0.000332817 18 1 0.000089049 -0.000553450 -0.000316395 19 1 0.000367986 0.000294507 -0.000046543 20 1 -0.000114408 0.000146259 0.000032103 21 6 0.000528444 0.000506858 -0.000467343 22 1 -0.000203346 -0.000102789 0.000047998 23 1 -0.000135686 0.000062226 0.000072684 24 1 0.000019089 -0.000357032 0.000190697 25 6 -0.000325023 0.000104784 -0.000189652 26 1 0.000076550 0.000028016 0.000063822 27 1 0.000021711 0.000020350 -0.000040723 28 6 -0.000167479 0.000028358 -0.000052827 29 1 0.000018772 -0.000018855 -0.000023983 30 1 0.000019010 -0.000019262 0.000018114 31 6 -0.000157722 -0.000156945 0.000097315 32 1 0.000063488 0.000079821 0.000029639 33 6 -0.000297271 0.000077968 0.000196529 34 6 0.000009947 0.000201390 0.000196235 35 1 0.000103292 0.000134739 -0.000215206 36 1 -0.000343927 0.000228267 -0.000234229 37 1 0.000064552 -0.000441038 0.000107596 38 6 -0.000242618 -0.000344252 0.000256637 39 1 0.000063369 -0.000035024 -0.000131660 40 7 0.000954431 -0.000627309 -0.009369675 41 1 -0.000121256 0.002606607 0.008197035 42 1 0.000262118 -0.002359555 0.000801743 43 1 -0.001160398 0.000693741 0.000505751 44 1 -0.000390222 -0.000242628 -0.000182643 45 1 0.000010125 0.000085620 -0.000025228 46 6 -0.000280620 -0.000199931 0.000017117 47 1 0.000134956 0.000140519 -0.000068664 48 1 0.000016753 0.000078064 0.000198065 49 6 -0.000254055 -0.000156893 0.000176368 50 6 -0.000321861 -0.000227164 -0.000033571 51 1 0.000019267 0.000087081 0.000036915 52 1 0.000088993 0.000041246 -0.000046740 53 1 0.000089758 0.000045585 0.000013981 54 6 -0.000178117 -0.000174368 0.000092016 55 1 0.000071577 0.000086918 -0.000041944 56 6 -0.000117794 -0.000051631 0.000095241 57 1 0.000018861 0.000007054 -0.000009498 58 1 0.000031204 0.000004119 -0.000004368 59 17 0.000247232 -0.000072535 -0.000077167 ------------------------------------------------------------------- Cartesian Forces: Max 0.009369675 RMS 0.001002868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Point Number: 162 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13749 NET REACTION COORDINATE UP TO THIS POINT = 23.76386 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016780 0.087465 -0.220329 2 6 0 -2.568961 0.887611 -0.188119 3 6 0 -1.723244 0.040113 0.636150 4 6 0 -1.310873 -1.241814 0.070106 5 6 0 -2.658009 -2.063939 0.086718 6 6 0 -3.733347 -1.342231 -0.699745 7 1 0 -2.245525 0.788135 -1.230103 8 1 0 -0.984585 -1.152412 -0.967768 9 1 0 -0.552718 -1.751661 0.666347 10 1 0 -2.423225 -3.036663 -0.353107 11 1 0 -2.963154 -2.250283 1.120407 12 1 0 -3.443029 -1.309859 -1.757283 13 6 0 -4.893949 0.795000 -1.257105 14 1 0 -4.384106 0.910194 -2.217692 15 1 0 -5.783296 0.180143 -1.423099 16 1 0 -5.241638 1.775350 -0.922163 17 6 0 -4.712799 0.115694 1.139193 18 1 0 -4.839404 1.136693 1.505347 19 1 0 -5.709419 -0.318610 1.035380 20 1 0 -4.190348 -0.459594 1.907509 21 6 0 -1.498367 0.264150 2.073379 22 1 0 -0.502026 0.722175 2.160018 23 1 0 -2.209190 0.945369 2.536381 24 1 0 -1.444038 -0.681338 2.619497 25 6 0 -2.652864 2.367658 0.177983 26 1 0 -3.577846 2.786712 -0.221997 27 1 0 -2.700005 2.514709 1.260238 28 6 0 -1.476428 3.159045 -0.424837 29 1 0 -1.502077 3.045021 -1.513582 30 1 0 -1.658766 4.221735 -0.224066 31 6 0 0.761411 2.132409 -0.699287 32 1 0 0.414940 1.867130 -1.699760 33 6 0 -0.108249 2.791292 0.093071 34 6 0 0.230545 3.317668 1.460654 35 1 0 -0.602598 3.198433 2.161284 36 1 0 1.113367 2.851501 1.898676 37 1 0 0.425741 4.394472 1.407374 38 6 0 2.197359 1.802605 -0.432355 39 1 0 2.466627 1.975933 0.612840 40 7 0 -6.459486 -3.481951 -0.768552 41 1 0 -6.384072 -3.910390 -1.678276 42 1 0 -6.393247 -4.242690 -0.091279 43 1 0 -7.403036 -3.107696 -0.693242 44 1 0 -4.665391 -1.924161 -0.654042 45 1 0 2.811350 2.495366 -1.022759 46 6 0 2.562138 0.359509 -0.818578 47 1 0 1.958917 -0.331481 -0.220273 48 1 0 2.284758 0.194995 -1.868602 49 6 0 4.024104 0.028401 -0.638616 50 6 0 4.969926 0.704838 -1.589735 51 1 0 5.035936 1.780561 -1.390427 52 1 0 5.982063 0.302531 -1.543898 53 1 0 4.615621 0.593736 -2.620088 54 6 0 4.386756 -0.829203 0.327849 55 1 0 3.605541 -1.271308 0.943644 56 6 0 5.760773 -1.285216 0.662917 57 1 0 5.990294 -1.121795 1.716913 58 1 0 6.534975 -0.816561 0.059885 59 17 0 5.915188 -3.071736 0.410583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3206568 0.0965265 0.0808191 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1991.5304873682 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.85D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000017 -0.000031 0.000051 Rot= 1.000000 0.000010 -0.000012 -0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97123736 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15821117D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93005391D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062450 -0.000123407 -0.000001983 2 6 -0.000096829 -0.000032345 -0.000251862 3 6 -0.000094866 0.000501343 -0.000296668 4 6 0.000473004 0.000375505 -0.000561710 5 6 0.000536900 -0.000103744 -0.000353398 6 6 0.000730255 0.000200387 -0.000268792 7 1 0.000015852 -0.000034585 0.000072899 8 1 -0.000021067 -0.000099867 0.000100720 9 1 -0.000166454 -0.000163788 0.000123200 10 1 -0.000131101 -0.000032954 0.000061495 11 1 -0.000132574 0.000025333 0.000044622 12 1 0.000122247 0.000086378 -0.000059826 13 6 -0.000494273 0.000732416 0.000335836 14 1 -0.000150992 -0.000021620 0.000314179 15 1 0.000028560 -0.000026066 -0.000099211 16 1 0.000554441 -0.000969218 -0.000339457 17 6 0.001155812 -0.000444826 0.000283181 18 1 -0.000085688 0.000598377 0.000235289 19 1 -0.000493350 -0.000277030 -0.000183429 20 1 -0.000224208 0.000058456 -0.000040656 21 6 0.000696347 -0.000333017 -0.000276892 22 1 0.000104642 0.000096535 0.000112109 23 1 -0.000309210 0.000122641 0.000156794 24 1 -0.000081066 0.000127980 0.000057917 25 6 -0.000305640 0.000280081 -0.000361300 26 1 0.000105832 -0.000104698 0.000117284 27 1 0.000073893 -0.000035452 0.000000411 28 6 -0.000131251 0.000150618 -0.000051982 29 1 -0.000012172 -0.000061586 0.000054227 30 1 0.000007736 -0.000045651 0.000004717 31 6 -0.000206092 -0.000125201 0.000212376 32 1 0.000009324 0.000035432 -0.000089262 33 6 -0.000123578 0.000041811 0.000115227 34 6 -0.000690246 0.000017699 -0.000131568 35 1 -0.000003411 0.000042372 0.000014459 36 1 0.000238068 -0.000189542 0.000094496 37 1 0.000232957 0.000233958 -0.000021712 38 6 -0.000163061 -0.000129013 0.000247955 39 1 0.000059578 0.000072264 0.000019674 40 7 -0.001644980 -0.000812366 0.009029390 41 1 -0.000395153 -0.001647520 -0.005429472 42 1 -0.000759357 0.004425160 -0.002893370 43 1 0.002735386 -0.001669050 -0.000605383 44 1 -0.000408660 -0.000163292 0.000297597 45 1 -0.000022208 0.000057403 -0.000025867 46 6 -0.000081179 0.000068878 0.000154599 47 1 -0.000107660 -0.000304404 0.000189190 48 1 0.000023496 -0.000013987 -0.000253614 49 6 -0.000091511 -0.000103191 0.000028401 50 6 -0.000031678 0.000087415 0.000037768 51 1 0.000058936 -0.000401137 -0.000131473 52 1 -0.000408057 0.000183172 -0.000024850 53 1 0.000134273 0.000091477 0.000104065 54 6 -0.000070323 -0.000091191 0.000029395 55 1 -0.000059869 -0.000026972 0.000072197 56 6 -0.000161356 -0.000065826 0.000189808 57 1 0.000043974 0.000005429 -0.000036498 58 1 0.000029325 -0.000006008 -0.000026027 59 17 0.000250731 -0.000059965 -0.000095215 ------------------------------------------------------------------- Cartesian Forces: Max 0.009029390 RMS 0.000971264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Point Number: 163 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13099 NET REACTION COORDINATE UP TO THIS POINT = 23.89485 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.016264 0.086847 -0.220306 2 6 0 -2.569537 0.888514 -0.189553 3 6 0 -1.723021 0.041915 0.634299 4 6 0 -1.308829 -1.239898 0.067489 5 6 0 -2.655044 -2.063598 0.083876 6 6 0 -3.731215 -1.341759 -0.701400 7 1 0 -2.246946 0.788936 -1.231714 8 1 0 -0.981613 -1.150126 -0.969893 9 1 0 -0.550974 -1.749279 0.664521 10 1 0 -2.419617 -3.035710 -0.356811 11 1 0 -2.959115 -2.250844 1.117650 12 1 0 -3.441788 -1.309048 -1.759260 13 6 0 -4.896120 0.793789 -1.255750 14 1 0 -4.387976 0.905916 -2.215819 15 1 0 -5.785906 0.177705 -1.420190 16 1 0 -5.238589 1.770917 -0.920767 17 6 0 -4.709724 0.114394 1.140398 18 1 0 -4.840348 1.135909 1.506473 19 1 0 -5.705338 -0.326275 1.037871 20 1 0 -4.184665 -0.457985 1.909066 21 6 0 -1.495679 0.264337 2.072026 22 1 0 -0.493293 0.709418 2.159556 23 1 0 -2.199895 0.954023 2.534362 24 1 0 -1.454121 -0.680297 2.619227 25 6 0 -2.654145 2.368901 0.175823 26 1 0 -3.578145 2.787163 -0.226821 27 1 0 -2.704021 2.517285 1.257742 28 6 0 -1.476837 3.160138 -0.425286 29 1 0 -1.501303 3.046161 -1.514081 30 1 0 -1.659130 4.222801 -0.224661 31 6 0 0.760508 2.132044 -0.697866 32 1 0 0.414767 1.867714 -1.698808 33 6 0 -0.109216 2.791809 0.093745 34 6 0 0.228820 3.318863 1.460832 35 1 0 -0.600742 3.190935 2.163577 36 1 0 1.117637 2.860188 1.895445 37 1 0 0.414362 4.397939 1.408409 38 6 0 2.196220 1.801495 -0.430351 39 1 0 2.465656 1.973486 0.615038 40 7 0 -6.458320 -3.481269 -0.764650 41 1 0 -6.400581 -3.893280 -1.694396 42 1 0 -6.387980 -4.241000 -0.101522 43 1 0 -7.397906 -3.110952 -0.675631 44 1 0 -4.663817 -1.926093 -0.651932 45 1 0 2.810157 2.494798 -1.020112 46 6 0 2.560827 0.358508 -0.817333 47 1 0 1.958717 -0.334429 -0.218396 48 1 0 2.282539 0.194027 -1.867406 49 6 0 4.023051 0.027633 -0.637920 50 6 0 4.968311 0.704361 -1.589049 51 1 0 5.024409 1.781834 -1.398225 52 1 0 5.983303 0.310882 -1.534749 53 1 0 4.620249 0.581868 -2.620483 54 6 0 4.385814 -0.830150 0.328451 55 1 0 3.604630 -1.272537 0.944447 56 6 0 5.759744 -1.286041 0.664003 57 1 0 5.988270 -1.123536 1.718337 58 1 0 6.534352 -0.816479 0.062162 59 17 0 5.915291 -3.072300 0.410287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3207257 0.0965572 0.0808384 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1991.6989626305 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.85D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000012 -0.000009 -0.000030 Rot= 1.000000 -0.000014 0.000003 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97130415 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15977861D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93050005D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029417 -0.000102689 -0.000097407 2 6 -0.000064194 0.000217368 -0.000158249 3 6 0.000642391 0.000016621 -0.000201853 4 6 0.000219718 0.000541516 -0.000163346 5 6 0.000715489 0.000127554 -0.000447481 6 6 -0.000347549 -0.000745641 0.000242570 7 1 0.000074761 -0.000031847 0.000040298 8 1 -0.000035399 -0.000054823 0.000005850 9 1 -0.000106290 -0.000114688 0.000089428 10 1 -0.000143082 -0.000060442 0.000034805 11 1 -0.000198125 0.000010611 0.000060139 12 1 -0.000065290 0.000083802 0.000024670 13 6 0.000036295 -0.002377681 0.000400812 14 1 0.000281624 0.000223742 -0.000622666 15 1 0.000375614 0.000409317 0.000131775 16 1 -0.000653488 0.001629898 0.000364393 17 6 0.000066073 -0.000611686 0.000384214 18 1 -0.000078882 0.000005527 -0.000073619 19 1 0.000297910 0.000292821 -0.000013244 20 1 -0.000105474 0.000057003 -0.000065724 21 6 0.000097765 0.000790846 -0.000502271 22 1 -0.000120883 0.000039465 0.000064416 23 1 0.000132157 -0.000173141 -0.000043002 24 1 0.000009444 -0.000468921 0.000169692 25 6 -0.000314550 0.000176740 -0.000393754 26 1 0.000016278 -0.000020994 0.000102348 27 1 0.000089825 -0.000108608 0.000024753 28 6 -0.000092606 0.000074907 -0.000143684 29 1 -0.000016950 -0.000051139 0.000056855 30 1 0.000002198 -0.000023747 0.000015059 31 6 -0.000185338 -0.000071496 0.000253005 32 1 -0.000008040 -0.000023053 -0.000090805 33 6 -0.000141423 0.000037811 0.000009925 34 6 -0.000182598 0.000284019 -0.000076197 35 1 -0.000176251 0.000051305 0.000198053 36 1 -0.000005248 -0.000118975 0.000013984 37 1 0.000143613 -0.000083256 -0.000001074 38 6 -0.000237729 -0.000252966 0.000292818 39 1 0.000004324 0.000125807 0.000000871 40 7 0.000036374 0.001687007 -0.005083329 41 1 -0.000046314 0.000879447 0.003525116 42 1 0.000491844 -0.002707547 0.001601460 43 1 -0.000544138 0.000443544 0.000071852 44 1 0.000522218 0.000499577 -0.000117024 45 1 0.000031204 0.000013357 -0.000032579 46 6 -0.000297980 -0.000384586 0.000274836 47 1 0.000104096 0.000207816 -0.000145947 48 1 0.000096233 0.000012996 -0.000100849 49 6 -0.000158126 -0.000106418 0.000147873 50 6 -0.000095684 -0.000130359 -0.000175448 51 1 0.000064273 -0.000219176 -0.000086734 52 1 -0.000313990 0.000143506 -0.000039736 53 1 0.000164459 0.000135441 0.000205809 54 6 -0.000137624 -0.000102774 0.000079216 55 1 0.000007875 0.000034252 -0.000035915 56 6 -0.000116927 -0.000049296 0.000186488 57 1 0.000046716 0.000006089 -0.000023874 58 1 0.000013149 -0.000026364 -0.000029913 59 17 0.000235670 -0.000037397 -0.000107659 ------------------------------------------------------------------- Cartesian Forces: Max 0.005083329 RMS 0.000625653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Point Number: 164 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13064 NET REACTION COORDINATE UP TO THIS POINT = 24.02548 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.015218 0.085487 -0.219398 2 6 0 -2.569018 0.889052 -0.191269 3 6 0 -1.719582 0.043593 0.632282 4 6 0 -1.306018 -1.238358 0.066684 5 6 0 -2.651840 -2.062797 0.082440 6 6 0 -3.729343 -1.342775 -0.701615 7 1 0 -2.246859 0.789323 -1.233361 8 1 0 -0.976965 -1.150804 -0.970223 9 1 0 -0.550836 -1.748684 0.666334 10 1 0 -2.417379 -3.035395 -0.357151 11 1 0 -2.957392 -2.249172 1.115831 12 1 0 -3.440176 -1.306396 -1.759642 13 6 0 -4.896017 0.791178 -1.253531 14 1 0 -4.389340 0.909017 -2.215925 15 1 0 -5.784266 0.175726 -1.417475 16 1 0 -5.245555 1.771172 -0.917983 17 6 0 -4.708537 0.111551 1.141852 18 1 0 -4.844303 1.133506 1.506785 19 1 0 -5.702424 -0.331774 1.039473 20 1 0 -4.181883 -0.457538 1.911562 21 6 0 -1.493829 0.266190 2.069819 22 1 0 -0.487016 0.700031 2.160316 23 1 0 -2.191016 0.962407 2.531491 24 1 0 -1.461818 -0.680587 2.616709 25 6 0 -2.655098 2.369282 0.174185 26 1 0 -3.579766 2.786687 -0.226439 27 1 0 -2.703170 2.516231 1.256078 28 6 0 -1.478125 3.160758 -0.426394 29 1 0 -1.501706 3.045917 -1.515009 30 1 0 -1.660365 4.223485 -0.226193 31 6 0 0.758706 2.130931 -0.696440 32 1 0 0.413718 1.866707 -1.697884 33 6 0 -0.111053 2.792120 0.094166 34 6 0 0.226995 3.320138 1.461008 35 1 0 -0.600420 3.187787 2.166927 36 1 0 1.119508 2.865263 1.892586 37 1 0 0.407305 4.400504 1.409333 38 6 0 2.194259 1.799950 -0.428272 39 1 0 2.463409 1.972466 0.617096 40 7 0 -6.460815 -3.476132 -0.765236 41 1 0 -6.415865 -3.875169 -1.696861 42 1 0 -6.373881 -4.254613 -0.115036 43 1 0 -7.401545 -3.109735 -0.653414 44 1 0 -4.660730 -1.925231 -0.653780 45 1 0 2.808227 2.493694 -1.017580 46 6 0 2.559539 0.357113 -0.816989 47 1 0 1.956553 -0.337090 -0.220349 48 1 0 2.284095 0.194744 -1.868914 49 6 0 4.021847 0.026965 -0.637026 50 6 0 4.966552 0.702811 -1.589171 51 1 0 5.016458 1.781345 -1.406631 52 1 0 5.982819 0.315761 -1.527677 53 1 0 4.624227 0.571569 -2.621143 54 6 0 4.384963 -0.830720 0.329337 55 1 0 3.603712 -1.273152 0.945211 56 6 0 5.759117 -1.286243 0.664938 57 1 0 5.987948 -1.124241 1.719222 58 1 0 6.533496 -0.816321 0.063155 59 17 0 5.916314 -3.072208 0.410148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3209275 0.0965714 0.0808557 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1991.8637116581 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.85D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000049 -0.000024 0.000034 Rot= 1.000000 -0.000004 -0.000008 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97134214 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15655135D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93132091D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270042 0.000079764 0.000112186 2 6 0.000118398 -0.000139339 0.000238533 3 6 -0.000308695 0.000700166 -0.000422022 4 6 0.000241802 -0.000107958 -0.000103087 5 6 0.000338591 0.000091192 -0.000259819 6 6 0.000740384 0.000597727 -0.000332040 7 1 -0.000019429 -0.000036174 -0.000105270 8 1 -0.000014218 0.000031363 -0.000021458 9 1 0.000067325 -0.000030095 -0.000041311 10 1 0.000065242 -0.000126608 -0.000041893 11 1 -0.000023446 -0.000042342 0.000209115 12 1 -0.000063267 -0.000107237 0.000110116 13 6 -0.000407790 0.001662734 0.000095268 14 1 -0.000187520 -0.000174582 0.000564128 15 1 -0.000394443 -0.000427803 -0.000201627 16 1 0.000691842 -0.001212295 -0.000319158 17 6 0.000236953 0.000177794 0.000318709 18 1 0.000138651 -0.000352858 -0.000208790 19 1 0.000034715 0.000023924 -0.000068205 20 1 -0.000020801 -0.000027161 -0.000028203 21 6 0.000665357 -0.000294130 -0.000028840 22 1 0.000022383 0.000053155 0.000040786 23 1 -0.000235216 -0.000071700 0.000019442 24 1 -0.000071576 0.000300196 -0.000078044 25 6 -0.000006404 -0.000154588 -0.000232676 26 1 -0.000206778 0.000101302 -0.000089257 27 1 -0.000019225 -0.000003304 0.000203709 28 6 -0.000002938 0.000102094 -0.000112446 29 1 0.000003629 0.000002070 -0.000015129 30 1 -0.000006767 -0.000024967 -0.000003827 31 6 -0.000157656 -0.000080279 0.000148672 32 1 -0.000008370 -0.000012083 0.000053053 33 6 -0.000181064 0.000118322 0.000025760 34 6 -0.000366535 0.000316703 0.000273925 35 1 0.000246040 0.000072892 -0.000249864 36 1 -0.000184720 -0.000035853 0.000026412 37 1 0.000095207 -0.000320654 -0.000055433 38 6 -0.000237486 -0.000296547 0.000123503 39 1 0.000016940 -0.000036444 0.000009434 40 7 -0.000334769 -0.001571642 0.002080922 41 1 -0.000176271 0.000040168 -0.000202740 42 1 -0.000513618 0.002468316 -0.001742489 43 1 0.000961349 -0.000634802 -0.000025773 44 1 -0.000418543 -0.000344577 0.000062927 45 1 0.000016750 -0.000003302 -0.000027914 46 6 -0.000317169 -0.000174785 -0.000124179 47 1 0.000152568 0.000214510 -0.000186973 48 1 0.000024531 0.000074928 0.000404824 49 6 -0.000212245 -0.000135220 0.000149809 50 6 -0.000233448 -0.000289714 -0.000112231 51 1 0.000009169 0.000185564 0.000097462 52 1 0.000145676 -0.000029992 -0.000063506 53 1 0.000005885 0.000019925 0.000047401 54 6 -0.000108368 -0.000088310 0.000111014 55 1 0.000026224 0.000021547 -0.000014197 56 6 -0.000103437 -0.000067226 0.000102734 57 1 0.000006548 0.000028608 0.000013010 58 1 0.000018710 0.000023519 -0.000022649 59 17 0.000181301 -0.000053910 -0.000101801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002468316 RMS 0.000405391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Point Number: 165 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13224 NET REACTION COORDINATE UP TO THIS POINT = 24.15773 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.013569 0.084646 -0.219110 2 6 0 -2.569497 0.889458 -0.192670 3 6 0 -1.717693 0.046084 0.629700 4 6 0 -1.301897 -1.236091 0.064121 5 6 0 -2.646639 -2.062043 0.080049 6 6 0 -3.725236 -1.342236 -0.702989 7 1 0 -2.247910 0.790054 -1.235453 8 1 0 -0.973239 -1.147934 -0.972967 9 1 0 -0.545531 -1.745392 0.663458 10 1 0 -2.411415 -3.034513 -0.360117 11 1 0 -2.951582 -2.249199 1.113904 12 1 0 -3.437518 -1.305478 -1.761154 13 6 0 -4.898588 0.790112 -1.251102 14 1 0 -4.393380 0.906819 -2.213102 15 1 0 -5.786384 0.171272 -1.414118 16 1 0 -5.244556 1.766519 -0.914312 17 6 0 -4.704473 0.109126 1.143408 18 1 0 -4.838775 1.130461 1.507042 19 1 0 -5.698242 -0.333419 1.041525 20 1 0 -4.176958 -0.459808 1.912628 21 6 0 -1.488731 0.267667 2.067425 22 1 0 -0.479801 0.695823 2.158587 23 1 0 -2.183879 0.966724 2.529057 24 1 0 -1.462658 -0.678243 2.614096 25 6 0 -2.656796 2.369583 0.172536 26 1 0 -3.582103 2.786659 -0.227892 27 1 0 -2.704882 2.515954 1.254787 28 6 0 -1.479876 3.161578 -0.427654 29 1 0 -1.502454 3.045917 -1.516243 30 1 0 -1.662909 4.224232 -0.228184 31 6 0 0.756048 2.129234 -0.694312 32 1 0 0.410673 1.863409 -1.695260 33 6 0 -0.113488 2.793210 0.094636 34 6 0 0.223720 3.321462 1.461450 35 1 0 -0.603730 3.188055 2.166231 36 1 0 1.116243 2.866266 1.892623 37 1 0 0.404223 4.401476 1.410145 38 6 0 2.191514 1.797662 -0.426198 39 1 0 2.460911 1.969753 0.618966 40 7 0 -6.461541 -3.472198 -0.764635 41 1 0 -6.430283 -3.870864 -1.695214 42 1 0 -6.376110 -4.245643 -0.119075 43 1 0 -7.398497 -3.102420 -0.645015 44 1 0 -4.655769 -1.928076 -0.654727 45 1 0 2.804988 2.491760 -1.015197 46 6 0 2.557393 0.355562 -0.815434 47 1 0 1.955055 -0.337464 -0.218830 48 1 0 2.280878 0.193255 -1.866011 49 6 0 4.019737 0.025232 -0.635758 50 6 0 4.963637 0.700698 -1.588891 51 1 0 5.003932 1.781845 -1.413868 52 1 0 5.983721 0.322260 -1.520592 53 1 0 4.625911 0.558879 -2.621299 54 6 0 4.383564 -0.831849 0.330876 55 1 0 3.602943 -1.273599 0.947446 56 6 0 5.758064 -1.286742 0.666021 57 1 0 5.987220 -1.124941 1.720277 58 1 0 6.531782 -0.815719 0.064148 59 17 0 5.917183 -3.072375 0.409883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3211937 0.0966111 0.0808914 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1992.3188485487 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.84D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000040 -0.000014 0.000035 Rot= 1.000000 0.000011 -0.000008 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97137510 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15859604D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93193205D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016092 -0.000129221 -0.000030849 2 6 0.000198192 0.000183958 -0.000219188 3 6 0.000610892 -0.000060762 -0.000122457 4 6 0.000092445 0.000234481 -0.000094567 5 6 0.000374936 0.000061447 -0.000152896 6 6 -0.000066744 -0.000288110 -0.000090508 7 1 -0.000095552 -0.000011102 0.000148599 8 1 -0.000035743 0.000014027 0.000027464 9 1 -0.000025140 0.000088767 -0.000071922 10 1 -0.000002833 0.000047644 0.000009432 11 1 0.000032648 -0.000006246 -0.000043353 12 1 0.000023116 -0.000017673 -0.000007323 13 6 0.000082497 -0.001568937 0.000055549 14 1 0.000076788 0.000049413 -0.000151525 15 1 0.000247665 0.000295013 0.000054120 16 1 -0.000411106 0.001006450 0.000295914 17 6 0.000530268 -0.000252353 -0.000064349 18 1 -0.000055104 0.000323549 0.000203011 19 1 -0.000227665 -0.000121401 0.000002056 20 1 0.000002895 -0.000049897 -0.000075334 21 6 -0.000110759 0.000665475 -0.000337552 22 1 0.000031838 0.000099396 -0.000007647 23 1 0.000098239 -0.000222729 -0.000032745 24 1 0.000004630 -0.000378898 0.000166233 25 6 -0.000155262 -0.000005887 -0.000081776 26 1 0.000012114 0.000020382 -0.000026534 27 1 -0.000024879 0.000041499 0.000017697 28 6 -0.000093921 0.000044247 -0.000080809 29 1 0.000004681 0.000022584 0.000018318 30 1 0.000015793 0.000011678 0.000002962 31 6 -0.000307716 -0.000051611 0.000131492 32 1 0.000026660 0.000030384 0.000055883 33 6 -0.000018465 -0.000095266 -0.000141576 34 6 -0.000087591 0.000129808 -0.000010390 35 1 0.000019696 0.000097723 0.000022682 36 1 -0.000184864 -0.000023256 0.000091562 37 1 0.000082023 -0.000117996 -0.000054066 38 6 -0.000275867 -0.000108758 0.000153576 39 1 0.000029252 0.000018936 0.000157685 40 7 -0.000631476 0.002813571 -0.000628673 41 1 0.000265376 -0.000518951 -0.001550858 42 1 0.000426163 -0.002256110 0.002142277 43 1 -0.000116196 0.000265036 0.000165061 44 1 0.000025632 0.000150445 -0.000007638 45 1 0.000096819 0.000118024 -0.000082166 46 6 -0.000014638 0.000093908 0.000150379 47 1 -0.000186440 -0.000333288 0.000198014 48 1 -0.000031590 -0.000021671 -0.000242141 49 6 -0.000083464 -0.000054069 0.000118583 50 6 0.000211375 0.000063585 -0.000127844 51 1 0.000038340 -0.000431054 -0.000058937 52 1 -0.000496722 0.000177253 -0.000100322 53 1 0.000113667 0.000093755 0.000187024 54 6 -0.000006902 0.000002777 0.000042768 55 1 -0.000139766 -0.000097387 0.000104034 56 6 -0.000034801 -0.000011269 0.000032988 57 1 -0.000018369 -0.000000956 0.000009393 58 1 0.000001513 -0.000009479 0.000015123 59 17 0.000147331 -0.000020876 -0.000083935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813571 RMS 0.000405650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Point Number: 166 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13714 NET REACTION COORDINATE UP TO THIS POINT = 24.29487 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.011925 0.084436 -0.219824 2 6 0 -2.567758 0.889497 -0.193308 3 6 0 -1.713754 0.047853 0.627732 4 6 0 -1.299374 -1.234091 0.061801 5 6 0 -2.643313 -2.061208 0.078544 6 6 0 -3.723968 -1.343487 -0.703891 7 1 0 -2.247830 0.790220 -1.236219 8 1 0 -0.971851 -1.145467 -0.975672 9 1 0 -0.541606 -1.743134 0.659460 10 1 0 -2.407149 -3.033580 -0.361277 11 1 0 -2.947228 -2.248411 1.112803 12 1 0 -3.436847 -1.306843 -1.762267 13 6 0 -4.897847 0.788391 -1.251021 14 1 0 -4.393006 0.907724 -2.212978 15 1 0 -5.783939 0.168324 -1.415780 16 1 0 -5.247359 1.764884 -0.911947 17 6 0 -4.700651 0.109403 1.143352 18 1 0 -4.831985 1.130661 1.508097 19 1 0 -5.695127 -0.331236 1.041984 20 1 0 -4.173527 -0.461207 1.911312 21 6 0 -1.485941 0.269318 2.065360 22 1 0 -0.474316 0.691531 2.158985 23 1 0 -2.177640 0.970509 2.527740 24 1 0 -1.464558 -0.679408 2.610479 25 6 0 -2.658156 2.369218 0.171961 26 1 0 -3.584144 2.785066 -0.228619 27 1 0 -2.706893 2.515396 1.254411 28 6 0 -1.481767 3.161692 -0.428299 29 1 0 -1.504265 3.044808 -1.516685 30 1 0 -1.665208 4.224417 -0.229818 31 6 0 0.753340 2.127568 -0.692759 32 1 0 0.407904 1.860307 -1.693211 33 6 0 -0.115863 2.793153 0.094836 34 6 0 0.220538 3.320422 1.461994 35 1 0 -0.609930 3.189560 2.164758 36 1 0 1.110202 2.861245 1.894791 37 1 0 0.406046 4.399917 1.411628 38 6 0 2.188634 1.796036 -0.423394 39 1 0 2.456791 1.966989 0.622803 40 7 0 -6.463363 -3.468134 -0.762081 41 1 0 -6.450207 -3.850582 -1.706209 42 1 0 -6.364966 -4.259159 -0.129276 43 1 0 -7.398229 -3.095681 -0.619003 44 1 0 -4.653742 -1.930425 -0.653609 45 1 0 2.802329 2.491711 -1.011144 46 6 0 2.555753 0.354474 -0.814303 47 1 0 1.953605 -0.342385 -0.219499 48 1 0 2.280263 0.193787 -1.865899 49 6 0 4.018482 0.024798 -0.634558 50 6 0 4.961677 0.699478 -1.589116 51 1 0 4.993924 1.781515 -1.422737 52 1 0 5.983042 0.328788 -1.514570 53 1 0 4.629253 0.547438 -2.621518 54 6 0 4.382780 -0.831977 0.332265 55 1 0 3.602400 -1.273992 0.949587 56 6 0 5.757544 -1.286761 0.666715 57 1 0 5.986972 -1.125430 1.721001 58 1 0 6.530853 -0.815186 0.064841 59 17 0 5.917714 -3.072236 0.409540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3214860 0.0966444 0.0809270 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1992.6708361252 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.84D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000044 -0.000064 0.000000 Rot= 1.000000 -0.000011 -0.000005 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97138369 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16041458D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93304322D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303910 -0.000793934 0.000015025 2 6 -0.000360453 0.000359335 -0.000460856 3 6 -0.000024049 0.000154245 0.000017350 4 6 0.000393371 -0.000003668 -0.000353402 5 6 0.000322629 -0.000008641 -0.000047007 6 6 0.000341962 0.000158411 0.000234113 7 1 0.000048838 0.000063024 -0.000078926 8 1 -0.000039179 0.000005061 0.000046102 9 1 -0.000030460 0.000015852 -0.000005483 10 1 0.000002445 0.000031019 -0.000000907 11 1 0.000041358 -0.000002131 -0.000103702 12 1 -0.000075224 -0.000023740 0.000006880 13 6 -0.000244022 -0.000072629 0.000272368 14 1 0.000093021 0.000121390 -0.000077664 15 1 0.000032934 0.000089794 0.000106290 16 1 0.000003635 -0.000071845 -0.000195052 17 6 0.000411033 -0.000302354 -0.000079242 18 1 -0.000141132 0.000342308 0.000188950 19 1 -0.000373154 -0.000116952 0.000077856 20 1 0.000094626 -0.000122944 0.000000655 21 6 0.000741410 -0.000533590 0.000180885 22 1 -0.000208851 -0.000019536 -0.000023735 23 1 -0.000163063 -0.000086847 -0.000024569 24 1 -0.000034542 0.000536164 -0.000125234 25 6 -0.000137216 0.000058600 -0.000040439 26 1 0.000138437 -0.000035800 -0.000018205 27 1 0.000017956 0.000047411 -0.000124590 28 6 -0.000140424 0.000085345 -0.000037710 29 1 0.000039555 0.000065092 -0.000028454 30 1 0.000056529 0.000034997 0.000024053 31 6 -0.000117898 -0.000213691 0.000036852 32 1 0.000076750 0.000060592 -0.000024199 33 6 -0.000221523 0.000002536 -0.000034667 34 6 -0.000378911 0.000261985 0.000269014 35 1 0.000429155 0.000223037 -0.000209126 36 1 -0.000182617 -0.000017333 0.000159465 37 1 -0.000010295 -0.000300106 -0.000053290 38 6 -0.000172856 -0.000136779 0.000328882 39 1 -0.000023269 -0.000011872 -0.000172671 40 7 -0.000898660 -0.002175737 -0.001626208 41 1 0.000049080 0.001161801 0.003268587 42 1 -0.000662877 0.002246985 -0.001690021 43 1 0.001454500 -0.000925710 0.000177354 44 1 0.000005659 0.000232956 -0.000042356 45 1 -0.000011478 -0.000106081 0.000096232 46 6 -0.000314743 -0.000435530 0.000196342 47 1 0.000191371 0.000386675 -0.000190286 48 1 0.000023218 0.000014765 0.000044670 49 6 -0.000150854 -0.000050876 0.000087874 50 6 -0.000340063 -0.000156182 -0.000093150 51 1 0.000049743 0.000007535 0.000053717 52 1 0.000153082 -0.000059159 0.000003673 53 1 -0.000025562 0.000061127 0.000020885 54 6 -0.000117663 -0.000076812 0.000107539 55 1 0.000009292 0.000022290 -0.000050452 56 6 -0.000034788 -0.000007603 0.000071753 57 1 -0.000020614 -0.000010038 -0.000003146 58 1 0.000022169 0.000006264 0.000005194 59 17 0.000108773 0.000021524 -0.000083812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268587 RMS 0.000460593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Point Number: 167 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13998 NET REACTION COORDINATE UP TO THIS POINT = 24.43485 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.010804 0.082482 -0.219051 2 6 0 -2.568717 0.891123 -0.195119 3 6 0 -1.711617 0.050447 0.625053 4 6 0 -1.296061 -1.231116 0.057882 5 6 0 -2.638287 -2.060735 0.077062 6 6 0 -3.720936 -1.344294 -0.703453 7 1 0 -2.249924 0.792522 -1.238580 8 1 0 -0.971256 -1.141098 -0.980296 9 1 0 -0.535800 -1.738852 0.653333 10 1 0 -2.401341 -3.032472 -0.363519 11 1 0 -2.940114 -2.248501 1.111571 12 1 0 -3.435378 -1.307009 -1.762253 13 6 0 -4.898322 0.786279 -1.248754 14 1 0 -4.394596 0.909433 -2.211956 15 1 0 -5.783059 0.165920 -1.413106 16 1 0 -5.251216 1.762934 -0.908954 17 6 0 -4.698352 0.105625 1.145019 18 1 0 -4.834075 1.127112 1.512327 19 1 0 -5.692055 -0.339445 1.045714 20 1 0 -4.167331 -0.464667 1.910792 21 6 0 -1.480612 0.270185 2.063071 22 1 0 -0.466821 0.686420 2.156890 23 1 0 -2.169934 0.974317 2.525269 24 1 0 -1.465290 -0.677104 2.608975 25 6 0 -2.659648 2.370696 0.169841 26 1 0 -3.585012 2.785693 -0.232555 27 1 0 -2.709783 2.517694 1.251958 28 6 0 -1.482692 3.163291 -0.429225 29 1 0 -1.504320 3.047866 -1.517810 30 1 0 -1.665156 4.226006 -0.229622 31 6 0 0.751573 2.126124 -0.691374 32 1 0 0.407627 1.860007 -1.692427 33 6 0 -0.117727 2.793084 0.095004 34 6 0 0.217351 3.321861 1.462353 35 1 0 -0.613453 3.193484 2.164600 36 1 0 1.105107 2.861365 1.898644 37 1 0 0.404344 4.400819 1.410064 38 6 0 2.186198 1.793626 -0.419817 39 1 0 2.451969 1.962587 0.627372 40 7 0 -6.465128 -3.463930 -0.761905 41 1 0 -6.452770 -3.842923 -1.699870 42 1 0 -6.367170 -4.250769 -0.131832 43 1 0 -7.397264 -3.095100 -0.613673 44 1 0 -4.651124 -1.929115 -0.653060 45 1 0 2.801766 2.490493 -1.004476 46 6 0 2.553912 0.352670 -0.813321 47 1 0 1.951598 -0.344202 -0.220020 48 1 0 2.279416 0.194015 -1.865653 49 6 0 4.016804 0.023697 -0.633458 50 6 0 4.959049 0.697128 -1.589471 51 1 0 4.983761 1.780835 -1.432217 52 1 0 5.983102 0.333789 -1.507632 53 1 0 4.631017 0.533989 -2.622006 54 6 0 4.381638 -0.832737 0.333481 55 1 0 3.601379 -1.274914 0.950818 56 6 0 5.756620 -1.287004 0.668022 57 1 0 5.985152 -1.126733 1.722661 58 1 0 6.530128 -0.814431 0.067183 59 17 0 5.918096 -3.072145 0.409300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3217068 0.0966798 0.0809583 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1992.9976757444 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.83D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000002 0.000037 0.000050 Rot= 1.000000 0.000002 -0.000006 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97142905 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16302897D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93355695D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300265 0.000155203 0.000111308 2 6 0.000180330 -0.000019915 0.000027432 3 6 0.000283589 -0.000014524 -0.000083247 4 6 0.000186173 0.000224712 -0.000378563 5 6 0.000323249 0.000029236 -0.000134962 6 6 0.000385720 0.000425394 -0.000089707 7 1 0.000022049 -0.000006357 0.000028421 8 1 -0.000004294 -0.000033657 0.000023569 9 1 -0.000021392 0.000013155 0.000051248 10 1 0.000000391 -0.000025433 -0.000010456 11 1 0.000013208 -0.000052565 0.000042067 12 1 -0.000049955 -0.000004880 0.000016239 13 6 -0.000177643 0.001183320 -0.000058963 14 1 -0.000157494 -0.000116445 0.000506080 15 1 -0.000457937 -0.000359312 -0.000107655 16 1 0.000457232 -0.000913680 -0.000283421 17 6 -0.000035276 0.000067262 0.000308501 18 1 0.000157076 -0.000624375 -0.000278009 19 1 0.000158317 0.000124006 0.000011948 20 1 -0.000029446 0.000057965 0.000076385 21 6 0.000021896 0.000400051 -0.000215626 22 1 -0.000176966 0.000070096 -0.000046252 23 1 0.000101440 -0.000109435 -0.000046305 24 1 0.000031536 -0.000171935 -0.000022138 25 6 -0.000196508 0.000066169 -0.000153606 26 1 0.000019800 0.000059327 -0.000015018 27 1 -0.000007440 0.000004207 -0.000014067 28 6 -0.000087077 0.000057736 -0.000066372 29 1 0.000020390 0.000017236 -0.000009000 30 1 0.000006469 -0.000006492 0.000021526 31 6 -0.000006666 -0.000078749 0.000157423 32 1 -0.000004253 -0.000014340 -0.000113378 33 6 -0.000274894 0.000136092 0.000213348 34 6 -0.000034444 -0.000109987 0.000225255 35 1 0.000120122 0.000201115 -0.000203984 36 1 -0.000258531 0.000162427 -0.000088410 37 1 0.000095420 -0.000217527 -0.000024983 38 6 -0.000063280 -0.000118780 0.000265345 39 1 -0.000013352 -0.000078307 -0.000201624 40 7 0.000352785 0.001830035 0.001451441 41 1 0.000098597 -0.000906654 -0.002380337 42 1 0.000402238 -0.001174138 0.000981803 43 1 -0.000918957 0.000556526 0.000076063 44 1 -0.000194344 -0.000316244 0.000045337 45 1 -0.000119905 -0.000145019 0.000119742 46 6 -0.000104405 0.000039830 -0.000027184 47 1 0.000008844 0.000009271 -0.000011547 48 1 -0.000004705 0.000016438 0.000172978 49 6 -0.000210636 -0.000136338 0.000148538 50 6 0.000023028 -0.000233951 -0.000268137 51 1 0.000011531 -0.000086893 0.000052409 52 1 -0.000221931 0.000068359 -0.000104432 53 1 0.000114617 0.000121282 0.000219243 54 6 -0.000102205 -0.000044182 0.000098763 55 1 0.000016375 0.000012893 -0.000027489 56 6 -0.000075967 -0.000021297 0.000116609 57 1 -0.000005300 0.000003290 -0.000008134 58 1 0.000000296 0.000008949 0.000003315 59 17 0.000102224 0.000019829 -0.000099329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380337 RMS 0.000354385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Point Number: 168 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13414 NET REACTION COORDINATE UP TO THIS POINT = 24.56898 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.008890 0.082671 -0.218574 2 6 0 -2.568129 0.891011 -0.196539 3 6 0 -1.708255 0.051918 0.622382 4 6 0 -1.292216 -1.229338 0.054564 5 6 0 -2.633728 -2.059888 0.074855 6 6 0 -3.717635 -1.343222 -0.704034 7 1 0 -2.249832 0.793020 -1.240334 8 1 0 -0.968123 -1.139408 -0.983719 9 1 0 -0.531149 -1.736163 0.649898 10 1 0 -2.396768 -3.031284 -0.366601 11 1 0 -2.933695 -2.248605 1.109864 12 1 0 -3.433817 -1.305523 -1.763209 13 6 0 -4.899803 0.785847 -1.247354 14 1 0 -4.395847 0.907952 -2.208924 15 1 0 -5.783635 0.161366 -1.412240 16 1 0 -5.250616 1.759021 -0.907875 17 6 0 -4.695727 0.103369 1.146475 18 1 0 -4.827774 1.123481 1.513770 19 1 0 -5.689991 -0.338710 1.047370 20 1 0 -4.164475 -0.467510 1.911652 21 6 0 -1.477798 0.271608 2.060193 22 1 0 -0.462485 0.683927 2.155889 23 1 0 -2.164956 0.977033 2.522478 24 1 0 -1.465701 -0.677560 2.604519 25 6 0 -2.661656 2.370664 0.167782 26 1 0 -3.586625 2.785251 -0.236118 27 1 0 -2.713403 2.518085 1.249790 28 6 0 -1.484375 3.164108 -0.429814 29 1 0 -1.505242 3.050415 -1.518602 30 1 0 -1.666802 4.226419 -0.228503 31 6 0 0.749374 2.124551 -0.689668 32 1 0 0.406643 1.858281 -1.691356 33 6 0 -0.120165 2.793224 0.095404 34 6 0 0.214280 3.322077 1.462745 35 1 0 -0.620568 3.201126 2.161839 36 1 0 1.096741 2.855623 1.902768 37 1 0 0.409840 4.399610 1.409351 38 6 0 2.183401 1.790991 -0.416327 39 1 0 2.447499 1.957475 0.631382 40 7 0 -6.465658 -3.459970 -0.759676 41 1 0 -6.470211 -3.830692 -1.706092 42 1 0 -6.360574 -4.256069 -0.138008 43 1 0 -7.395789 -3.087020 -0.593906 44 1 0 -4.646795 -1.931310 -0.652695 45 1 0 2.799785 2.488552 -0.998306 46 6 0 2.552110 0.351178 -0.812019 47 1 0 1.950276 -0.346510 -0.219663 48 1 0 2.277237 0.193527 -1.863913 49 6 0 4.015144 0.022392 -0.632572 50 6 0 4.956811 0.694899 -1.590120 51 1 0 4.971567 1.780383 -1.441991 52 1 0 5.983354 0.340731 -1.501012 53 1 0 4.634701 0.520464 -2.622516 54 6 0 4.380599 -0.833098 0.334917 55 1 0 3.600578 -1.274411 0.952849 56 6 0 5.755690 -1.287054 0.669597 57 1 0 5.983344 -1.127867 1.724597 58 1 0 6.529379 -0.813234 0.069912 59 17 0 5.918600 -3.071888 0.408879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3220123 0.0967174 0.0809958 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1993.3778111396 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.83D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000034 -0.000054 0.000030 Rot= 1.000000 -0.000001 -0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97146231 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16438143D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93461995D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170482 -0.000378779 0.000070069 2 6 -0.000039790 0.000389026 -0.000216684 3 6 0.000109733 0.000106013 -0.000190907 4 6 0.000338292 0.000271346 -0.000126404 5 6 0.000359078 0.000186283 -0.000137046 6 6 -0.000228846 -0.000386467 -0.000009479 7 1 -0.000049192 0.000005448 0.000062608 8 1 0.000013191 0.000015290 -0.000033118 9 1 -0.000027954 -0.000005126 -0.000010193 10 1 -0.000009477 0.000023555 -0.000028549 11 1 -0.000039212 -0.000013356 -0.000054173 12 1 0.000018328 0.000007584 -0.000021422 13 6 0.000144327 -0.002121404 0.000045180 14 1 0.000156123 0.000114616 -0.000418530 15 1 0.000346725 0.000466507 0.000173793 16 1 -0.000604929 0.001240020 0.000427005 17 6 0.000807966 -0.000276673 -0.000186240 18 1 -0.000151739 0.000438284 0.000209116 19 1 -0.000165666 -0.000137233 -0.000024493 20 1 -0.000053157 -0.000080314 -0.000015906 21 6 0.000506354 -0.000359482 0.000021011 22 1 -0.000259233 0.000010722 -0.000063683 23 1 -0.000134089 0.000030369 0.000049472 24 1 0.000011507 0.000323535 -0.000082284 25 6 0.000080527 0.000126642 -0.000155944 26 1 0.000056077 -0.000046129 -0.000001976 27 1 -0.000003161 -0.000004042 -0.000015621 28 6 -0.000103880 0.000110299 -0.000025948 29 1 0.000019365 -0.000018014 0.000013100 30 1 -0.000020775 0.000058385 -0.000009048 31 6 -0.000165532 -0.000079761 0.000070103 32 1 -0.000008850 0.000034589 0.000045587 33 6 -0.000113987 -0.000028942 0.000036343 34 6 -0.000317479 0.000007010 0.000272573 35 1 0.000295771 0.000220926 -0.000250392 36 1 -0.000097984 0.000096839 0.000020362 37 1 0.000065310 -0.000309878 -0.000036787 38 6 -0.000198412 -0.000219953 0.000306138 39 1 0.000020846 0.000007251 -0.000010701 40 7 -0.000894292 -0.000348415 -0.000698737 41 1 0.000053148 0.000467989 0.001512404 42 1 -0.000121451 0.000650971 -0.000580586 43 1 0.000903885 -0.000461706 -0.000093969 44 1 0.000132918 0.000149109 -0.000026043 45 1 0.000053749 0.000114835 -0.000029956 46 6 -0.000070413 -0.000031393 0.000132167 47 1 -0.000060828 -0.000130721 0.000084018 48 1 -0.000024243 0.000000981 -0.000129622 49 6 -0.000058357 -0.000024491 0.000029428 50 6 -0.000126323 -0.000028109 -0.000101076 51 1 0.000071409 -0.000301230 0.000016647 52 1 -0.000187544 0.000050588 -0.000053718 53 1 0.000050013 0.000104642 0.000110441 54 6 -0.000036619 -0.000008030 0.000079781 55 1 -0.000061172 -0.000068684 0.000050306 56 6 -0.000065600 -0.000005566 0.000115131 57 1 -0.000003277 -0.000010961 -0.000016273 58 1 -0.000028099 -0.000015760 0.000001254 59 17 0.000087403 0.000070968 -0.000098527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121404 RMS 0.000308355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Point Number: 169 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13999 NET REACTION COORDINATE UP TO THIS POINT = 24.70898 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.007544 0.080305 -0.218732 2 6 0 -2.567896 0.892730 -0.197927 3 6 0 -1.705494 0.054921 0.619530 4 6 0 -1.288264 -1.225687 0.051104 5 6 0 -2.628372 -2.058732 0.072242 6 6 0 -3.715673 -1.345498 -0.704902 7 1 0 -2.250904 0.795110 -1.242068 8 1 0 -0.964561 -1.135635 -0.987316 9 1 0 -0.526462 -1.731832 0.646134 10 1 0 -2.389813 -3.029438 -0.369957 11 1 0 -2.927181 -2.248844 1.107280 12 1 0 -3.433038 -1.306280 -1.764526 13 6 0 -4.899985 0.781438 -1.246440 14 1 0 -4.396803 0.908953 -2.209202 15 1 0 -5.781740 0.157123 -1.412036 16 1 0 -5.257382 1.756033 -0.904378 17 6 0 -4.690181 0.102150 1.147076 18 1 0 -4.823142 1.122715 1.515937 19 1 0 -5.684940 -0.340526 1.049667 20 1 0 -4.158486 -0.469894 1.911155 21 6 0 -1.473866 0.273552 2.057566 22 1 0 -0.458139 0.683906 2.153802 23 1 0 -2.160480 0.979492 2.520374 24 1 0 -1.463838 -0.675527 2.601193 25 6 0 -2.662613 2.371991 0.166462 26 1 0 -3.587804 2.785119 -0.237899 27 1 0 -2.715333 2.518828 1.248451 28 6 0 -1.485748 3.165746 -0.430386 29 1 0 -1.505711 3.051150 -1.519100 30 1 0 -1.668534 4.228168 -0.229650 31 6 0 0.746721 2.122827 -0.687554 32 1 0 0.404406 1.856309 -1.689255 33 6 0 -0.122456 2.793556 0.096187 34 6 0 0.211754 3.321375 1.463613 35 1 0 -0.627009 3.207832 2.159431 36 1 0 1.089392 2.849279 1.907007 37 1 0 0.416240 4.397321 1.409730 38 6 0 2.180150 1.788151 -0.412222 39 1 0 2.442643 1.952637 0.636134 40 7 0 -6.467888 -3.455580 -0.757617 41 1 0 -6.479366 -3.824240 -1.702230 42 1 0 -6.364943 -4.252849 -0.139900 43 1 0 -7.393234 -3.077320 -0.586944 44 1 0 -4.643331 -1.934853 -0.651030 45 1 0 2.797477 2.487593 -0.991518 46 6 0 2.549812 0.349270 -0.810670 47 1 0 1.948387 -0.351493 -0.220088 48 1 0 2.275524 0.193964 -1.863455 49 6 0 4.013045 0.021009 -0.631622 50 6 0 4.953983 0.692594 -1.590365 51 1 0 4.968256 1.776999 -1.444219 52 1 0 5.979759 0.340033 -1.500633 53 1 0 4.633469 0.516902 -2.622208 54 6 0 4.379163 -0.833491 0.336535 55 1 0 3.599604 -1.274759 0.955168 56 6 0 5.754475 -1.286962 0.670853 57 1 0 5.982135 -1.128707 1.725931 58 1 0 6.527681 -0.812074 0.071472 59 17 0 5.918907 -3.071397 0.408329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3223228 0.0967650 0.0810400 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1993.8700630935 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.83D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000019 0.000001 0.000046 Rot= 1.000000 -0.000002 -0.000005 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97150206 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16791666D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93678025D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322502 0.000107774 -0.000135913 2 6 0.000090913 -0.000077711 -0.000393577 3 6 0.000187239 0.000069148 -0.000136057 4 6 0.000187299 0.000113560 -0.000163536 5 6 0.000387527 -0.000116461 -0.000176410 6 6 0.000566882 0.000269508 0.000123612 7 1 -0.000007009 0.000014664 0.000001852 8 1 -0.000015657 0.000053738 -0.000020818 9 1 -0.000023656 0.000024212 -0.000040039 10 1 0.000015619 0.000010529 0.000018164 11 1 0.000026822 -0.000004705 0.000004893 12 1 -0.000138878 -0.000089596 0.000078472 13 6 -0.000132252 0.001437894 0.000184586 14 1 -0.000185074 -0.000086303 0.000390136 15 1 -0.000402770 -0.000369506 -0.000044630 16 1 0.000515198 -0.001082864 -0.000362201 17 6 -0.000262124 -0.000260978 0.000396273 18 1 0.000064936 -0.000204807 -0.000127113 19 1 0.000043865 0.000021695 0.000079000 20 1 0.000018506 0.000033361 -0.000033680 21 6 0.000154654 0.000006517 -0.000101482 22 1 -0.000147918 0.000060745 -0.000052519 23 1 -0.000002706 -0.000035131 -0.000000882 24 1 0.000037819 0.000026714 0.000032575 25 6 -0.000247536 -0.000067183 -0.000080970 26 1 -0.000063947 0.000077897 -0.000052931 27 1 0.000014766 0.000045958 0.000016030 28 6 0.000001920 0.000090982 -0.000064329 29 1 0.000026536 0.000048030 0.000013764 30 1 0.000047868 0.000004307 0.000001044 31 6 -0.000155877 -0.000105319 0.000099435 32 1 0.000033881 0.000034348 0.000000236 33 6 -0.000062660 -0.000050689 -0.000105372 34 6 -0.000476664 0.000266255 0.000376802 35 1 0.000459749 0.000226076 -0.000225611 36 1 -0.000082259 -0.000004749 0.000085248 37 1 -0.000002340 -0.000335581 -0.000050157 38 6 -0.000147435 -0.000177252 0.000155634 39 1 0.000006138 -0.000007097 0.000050554 40 7 0.000093414 0.000710744 -0.000041082 41 1 0.000107954 -0.000082914 -0.000527334 42 1 0.000063274 -0.000386348 0.000532529 43 1 -0.000326499 0.000065991 0.000184641 44 1 -0.000096453 0.000030106 -0.000101401 45 1 -0.000002921 -0.000051894 0.000035395 46 6 -0.000302579 -0.000339503 0.000098429 47 1 0.000137263 0.000293068 -0.000158540 48 1 0.000016282 0.000005906 0.000108845 49 6 -0.000133747 -0.000089216 0.000012193 50 6 -0.000476726 -0.000382948 0.000130437 51 1 0.000024008 0.000580450 0.000167481 52 1 0.000577551 -0.000257967 0.000056826 53 1 -0.000230186 -0.000057985 -0.000318207 54 6 -0.000066678 -0.000045648 0.000079686 55 1 -0.000062395 -0.000032748 0.000026042 56 6 -0.000044709 0.000000786 0.000057756 57 1 -0.000004800 0.000007162 0.000012028 58 1 0.000008373 0.000003742 0.000000898 59 17 0.000065695 0.000061238 -0.000096701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437894 RMS 0.000237634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Point Number: 170 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14098 NET REACTION COORDINATE UP TO THIS POINT = 24.84995 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.005604 0.080349 -0.218244 2 6 0 -2.567346 0.892380 -0.200776 3 6 0 -1.702383 0.056592 0.616301 4 6 0 -1.284126 -1.223443 0.047466 5 6 0 -2.622998 -2.058279 0.070282 6 6 0 -3.712063 -1.345045 -0.704520 7 1 0 -2.251535 0.795441 -1.245146 8 1 0 -0.962276 -1.132035 -0.991515 9 1 0 -0.520548 -1.728625 0.640858 10 1 0 -2.384153 -3.028394 -0.372719 11 1 0 -2.919752 -2.248907 1.105761 12 1 0 -3.432852 -1.307127 -1.764842 13 6 0 -4.900893 0.781125 -1.244436 14 1 0 -4.398844 0.908827 -2.206438 15 1 0 -5.781719 0.152693 -1.409612 16 1 0 -5.256309 1.751857 -0.902015 17 6 0 -4.688794 0.099018 1.148798 18 1 0 -4.820371 1.118939 1.517983 19 1 0 -5.683451 -0.343130 1.052114 20 1 0 -4.154991 -0.472877 1.911418 21 6 0 -1.470770 0.275335 2.054477 22 1 0 -0.455374 0.685929 2.151501 23 1 0 -2.157704 0.980645 2.517602 24 1 0 -1.460544 -0.673996 2.598004 25 6 0 -2.664537 2.371574 0.164119 26 1 0 -3.589673 2.784660 -0.240778 27 1 0 -2.717734 2.518176 1.246117 28 6 0 -1.487059 3.166413 -0.430994 29 1 0 -1.506006 3.053470 -1.519861 30 1 0 -1.669402 4.228663 -0.228951 31 6 0 0.744506 2.120767 -0.685790 32 1 0 0.403337 1.854930 -1.687957 33 6 0 -0.124657 2.792947 0.096707 34 6 0 0.209225 3.322367 1.464245 35 1 0 -0.632833 3.221724 2.157201 36 1 0 1.079055 2.839929 1.913743 37 1 0 0.427572 4.395382 1.407496 38 6 0 2.177228 1.784994 -0.407814 39 1 0 2.435567 1.944807 0.643013 40 7 0 -6.469669 -3.450720 -0.755823 41 1 0 -6.488583 -3.814909 -1.702673 42 1 0 -6.363640 -4.251286 -0.140874 43 1 0 -7.393481 -3.071853 -0.575563 44 1 0 -4.639911 -1.933784 -0.651027 45 1 0 2.796890 2.487490 -0.981694 46 6 0 2.547887 0.347248 -0.810461 47 1 0 1.946053 -0.353644 -0.222091 48 1 0 2.274633 0.194375 -1.863798 49 6 0 4.011271 0.019425 -0.630830 50 6 0 4.951510 0.690730 -1.590467 51 1 0 4.955984 1.778265 -1.451400 52 1 0 5.981855 0.346692 -1.493802 53 1 0 4.634587 0.504399 -2.622903 54 6 0 4.377783 -0.834142 0.338029 55 1 0 3.598218 -1.275950 0.956771 56 6 0 5.753553 -1.286672 0.672185 57 1 0 5.981034 -1.129171 1.727428 58 1 0 6.526381 -0.810569 0.073290 59 17 0 5.919469 -3.070743 0.407935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3226777 0.0968013 0.0810785 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1994.2522521724 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.82D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000020 -0.000005 0.000069 Rot= 1.000000 -0.000003 -0.000003 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97153445 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16942776D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93753367D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028216 -0.000461202 0.000046195 2 6 -0.000180174 0.000481935 0.000117277 3 6 0.000180101 0.000075014 -0.000016845 4 6 0.000293330 0.000193007 -0.000323251 5 6 0.000219217 0.000184582 -0.000124130 6 6 0.000036127 0.000020222 -0.000171534 7 1 -0.000008824 -0.000019136 -0.000079383 8 1 -0.000016642 -0.000026601 0.000029368 9 1 0.000006079 0.000006189 0.000017507 10 1 0.000014250 -0.000039112 -0.000042970 11 1 0.000008888 -0.000036489 0.000033757 12 1 0.000121628 0.000106193 -0.000063837 13 6 0.000024850 -0.001823132 -0.000008202 14 1 0.000120494 0.000029593 -0.000336184 15 1 0.000279276 0.000433493 0.000126676 16 1 -0.000574817 0.001116640 0.000391389 17 6 0.000708916 -0.000081533 -0.000169986 18 1 -0.000100320 0.000185996 0.000127360 19 1 -0.000042529 -0.000126015 -0.000046715 20 1 -0.000068548 -0.000054457 0.000016009 21 6 0.000147237 -0.000139188 -0.000057736 22 1 -0.000104486 0.000067184 -0.000068404 23 1 -0.000047321 0.000001202 -0.000016313 24 1 0.000029952 0.000094390 -0.000032780 25 6 0.000120635 0.000120367 -0.000194899 26 1 0.000042819 -0.000016219 -0.000036239 27 1 -0.000027662 -0.000002088 0.000020275 28 6 -0.000086382 0.000089875 -0.000045673 29 1 0.000015789 0.000011556 -0.000007942 30 1 0.000004027 -0.000008508 0.000010776 31 6 -0.000022909 -0.000078580 0.000134063 32 1 0.000005962 -0.000015246 -0.000036628 33 6 -0.000214223 0.000202624 0.000172613 34 6 0.000150446 -0.000238514 0.000276767 35 1 0.000100605 0.000150717 -0.000171108 36 1 -0.000333340 0.000330073 -0.000122519 37 1 0.000057598 -0.000342278 -0.000088084 38 6 0.000012791 -0.000063734 0.000424882 39 1 -0.000003317 -0.000043291 -0.000392909 40 7 -0.000170398 0.000023248 0.000422876 41 1 0.000044996 -0.000001830 0.000041944 42 1 0.000033062 0.000354144 -0.000286733 43 1 0.000027123 -0.000063718 -0.000033095 44 1 -0.000110918 -0.000203513 0.000150071 45 1 -0.000175515 -0.000242888 0.000169320 46 6 -0.000003847 0.000195857 -0.000050916 47 1 -0.000075526 -0.000178190 0.000087688 48 1 -0.000006764 0.000041819 0.000083302 49 6 -0.000096496 -0.000097928 0.000086085 50 6 0.000368828 0.000295116 -0.000139988 51 1 0.000104208 -0.000775081 -0.000127171 52 1 -0.000857278 0.000211820 -0.000152704 53 1 0.000191720 0.000166578 0.000392572 54 6 -0.000145052 -0.000115204 0.000126573 55 1 0.000085385 0.000051803 -0.000068219 56 6 -0.000109078 -0.000012138 0.000094836 57 1 -0.000017023 -0.000002733 0.000002870 58 1 -0.000001458 -0.000007761 0.000001137 59 17 0.000072725 0.000075072 -0.000091093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823132 RMS 0.000249295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Point Number: 171 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14381 NET REACTION COORDINATE UP TO THIS POINT = 24.99377 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.004048 0.078637 -0.218735 2 6 0 -2.568003 0.894152 -0.201795 3 6 0 -1.699620 0.059292 0.613637 4 6 0 -1.280097 -1.219951 0.043249 5 6 0 -2.617554 -2.057013 0.067251 6 6 0 -3.708859 -1.345651 -0.706212 7 1 0 -2.253249 0.797333 -1.246857 8 1 0 -0.959474 -1.127622 -0.996013 9 1 0 -0.514921 -1.724214 0.635367 10 1 0 -2.377546 -3.026594 -0.376543 11 1 0 -2.912289 -2.248737 1.103189 12 1 0 -3.429760 -1.305151 -1.766637 13 6 0 -4.901996 0.777958 -1.243144 14 1 0 -4.400945 0.909590 -2.205784 15 1 0 -5.781029 0.149091 -1.408461 16 1 0 -5.262934 1.749355 -0.898930 17 6 0 -4.684109 0.096837 1.149318 18 1 0 -4.817630 1.116784 1.519715 19 1 0 -5.678491 -0.347664 1.054069 20 1 0 -4.149142 -0.475167 1.911058 21 6 0 -1.467111 0.276512 2.051976 22 1 0 -0.449993 0.684019 2.149179 23 1 0 -2.152551 0.983611 2.515152 24 1 0 -1.459913 -0.673226 2.595173 25 6 0 -2.666255 2.373091 0.162128 26 1 0 -3.590911 2.785278 -0.245229 27 1 0 -2.722002 2.519990 1.244138 28 6 0 -1.488105 3.167997 -0.431549 29 1 0 -1.506118 3.055858 -1.520487 30 1 0 -1.670312 4.230032 -0.228689 31 6 0 0.742252 2.118983 -0.683634 32 1 0 0.401750 1.852306 -1.685980 33 6 0 -0.126684 2.793324 0.097433 34 6 0 0.206731 3.321922 1.465011 35 1 0 -0.639402 3.229596 2.155007 36 1 0 1.071499 2.835493 1.918391 37 1 0 0.433412 4.393295 1.406049 38 6 0 2.174233 1.781810 -0.404188 39 1 0 2.432833 1.941112 0.645362 40 7 0 -6.470313 -3.446850 -0.752613 41 1 0 -6.499313 -3.805702 -1.701598 42 1 0 -6.360113 -4.249597 -0.142714 43 1 0 -7.392114 -3.066742 -0.560787 44 1 0 -4.635490 -1.937387 -0.650144 45 1 0 2.793859 2.482759 -0.977206 46 6 0 2.545369 0.345377 -0.808090 47 1 0 1.944514 -0.357523 -0.220638 48 1 0 2.271404 0.193842 -1.860978 49 6 0 4.008963 0.018111 -0.629645 50 6 0 4.948638 0.688613 -1.590533 51 1 0 4.957925 1.773173 -1.451274 52 1 0 5.974541 0.341096 -1.497199 53 1 0 4.630907 0.505523 -2.621510 54 6 0 4.376173 -0.834911 0.339435 55 1 0 3.597209 -1.275797 0.958932 56 6 0 5.752102 -1.286737 0.673525 57 1 0 5.978929 -1.130028 1.729053 58 1 0 6.524793 -0.809306 0.075445 59 17 0 5.919673 -3.070396 0.407422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3229906 0.0968545 0.0811252 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1994.7485888694 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.82D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000010 -0.000016 0.000035 Rot= 1.000000 0.000001 -0.000007 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97157042 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17068327D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93932981D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014743 0.000114770 0.000286763 2 6 0.000278217 -0.000075598 -0.000338855 3 6 0.000094249 0.000089946 -0.000182486 4 6 0.000222530 0.000265815 -0.000268691 5 6 0.000408775 0.000102783 -0.000159182 6 6 0.000001884 -0.000232802 0.000083390 7 1 0.000011099 0.000056318 0.000100140 8 1 -0.000026265 0.000008519 0.000022163 9 1 -0.000001779 0.000007985 0.000029877 10 1 0.000008585 0.000005744 -0.000008672 11 1 -0.000043399 -0.000017558 -0.000038626 12 1 -0.000083341 -0.000102165 0.000026955 13 6 -0.000193925 0.000513975 0.000237534 14 1 -0.000057528 -0.000044421 -0.000006957 15 1 -0.000221790 -0.000187024 -0.000031012 16 1 0.000296314 -0.000528201 -0.000108971 17 6 -0.000120046 -0.000215290 0.000122795 18 1 0.000022358 -0.000230054 -0.000099293 19 1 0.000208620 0.000081768 0.000024411 20 1 0.000029033 0.000019403 0.000007090 21 6 0.000273492 0.000160912 -0.000006024 22 1 -0.000421914 -0.000057679 -0.000043990 23 1 0.000108294 -0.000112248 -0.000036334 24 1 0.000044339 0.000152861 -0.000105513 25 6 -0.000142330 0.000150048 -0.000097699 26 1 0.000109362 -0.000032048 0.000039769 27 1 0.000012555 0.000036302 -0.000082439 28 6 -0.000096926 0.000073780 0.000034250 29 1 0.000018270 -0.000000658 -0.000005172 30 1 0.000007941 0.000043737 0.000000404 31 6 -0.000179549 -0.000148773 0.000072529 32 1 0.000030183 0.000062907 0.000052824 33 6 -0.000129413 -0.000110959 0.000029576 34 6 -0.000432674 0.000379699 0.000331488 35 1 0.000469009 0.000141942 -0.000346293 36 1 -0.000042343 0.000016480 0.000038435 37 1 -0.000015609 -0.000403802 0.000002062 38 6 -0.000470718 -0.000419406 0.000143287 39 1 0.000059065 0.000088122 0.000431649 40 7 -0.000886595 0.000869879 -0.000050137 41 1 0.000045964 0.000042979 0.000379770 42 1 0.000163743 -0.000324867 0.000066782 43 1 0.000621057 -0.000281014 -0.000235708 44 1 0.000173625 0.000166581 -0.000155175 45 1 0.000345801 0.000457247 -0.000296072 46 6 -0.000114642 -0.000298621 0.000168037 47 1 -0.000026631 -0.000023423 0.000049987 48 1 -0.000014070 -0.000041141 -0.000201340 49 6 -0.000177658 -0.000069943 -0.000019185 50 6 -0.001103045 -0.000641474 0.000247283 51 1 0.000011954 0.001081047 0.000283844 52 1 0.001348981 -0.000483063 0.000140900 53 1 -0.000349856 -0.000135917 -0.000577237 54 6 0.000000710 0.000052969 0.000009877 55 1 -0.000093230 -0.000081345 0.000058223 56 6 -0.000048501 0.000005279 0.000068674 57 1 -0.000007708 -0.000015388 -0.000019057 58 1 -0.000009240 -0.000013435 0.000009013 59 17 0.000069970 0.000078515 -0.000079660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348981 RMS 0.000266513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Point Number: 172 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14325 NET REACTION COORDINATE UP TO THIS POINT = 25.13702 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.002708 0.077202 -0.218030 2 6 0 -2.566686 0.895295 -0.204229 3 6 0 -1.697520 0.061865 0.610421 4 6 0 -1.276316 -1.216643 0.039604 5 6 0 -2.612045 -2.056272 0.064470 6 6 0 -3.706319 -1.346766 -0.706439 7 1 0 -2.253230 0.799501 -1.249527 8 1 0 -0.956490 -1.123697 -0.999719 9 1 0 -0.509839 -1.719510 0.631458 10 1 0 -2.370335 -3.024761 -0.381099 11 1 0 -2.905422 -2.250255 1.100396 12 1 0 -3.429799 -1.306229 -1.767515 13 6 0 -4.903693 0.774991 -1.241303 14 1 0 -4.403883 0.908721 -2.204435 15 1 0 -5.781551 0.143694 -1.406522 16 1 0 -5.265082 1.744247 -0.895354 17 6 0 -4.680464 0.094182 1.150752 18 1 0 -4.813483 1.113621 1.520962 19 1 0 -5.674371 -0.350233 1.056861 20 1 0 -4.143443 -0.477292 1.911529 21 6 0 -1.465859 0.278695 2.048908 22 1 0 -0.449759 0.686629 2.147388 23 1 0 -2.151507 0.984853 2.512347 24 1 0 -1.458370 -0.671717 2.590683 25 6 0 -2.667174 2.374091 0.160131 26 1 0 -3.591561 2.785235 -0.248155 27 1 0 -2.724365 2.520949 1.241941 28 6 0 -1.489127 3.169723 -0.431848 29 1 0 -1.506134 3.058399 -1.520912 30 1 0 -1.671094 4.231690 -0.228144 31 6 0 0.739991 2.116954 -0.681554 32 1 0 0.400670 1.850887 -1.684276 33 6 0 -0.128716 2.793355 0.098144 34 6 0 0.204889 3.322472 1.465554 35 1 0 -0.645310 3.242498 2.150831 36 1 0 1.061555 2.825764 1.924650 37 1 0 0.446046 4.390255 1.404709 38 6 0 2.171258 1.778676 -0.399080 39 1 0 2.425004 1.932789 0.653910 40 7 0 -6.472012 -3.442282 -0.750105 41 1 0 -6.505017 -3.798862 -1.698772 42 1 0 -6.360588 -4.248029 -0.142823 43 1 0 -7.390459 -3.061532 -0.555315 44 1 0 -4.631870 -1.938613 -0.650047 45 1 0 2.794066 2.485293 -0.965826 46 6 0 2.543636 0.343151 -0.808457 47 1 0 1.942088 -0.362911 -0.224227 48 1 0 2.271625 0.195390 -1.863188 49 6 0 4.007210 0.016141 -0.629272 50 6 0 4.946289 0.686593 -1.590488 51 1 0 4.948233 1.774482 -1.454105 52 1 0 5.977788 0.345536 -1.492797 53 1 0 4.630179 0.497241 -2.622418 54 6 0 4.374827 -0.835552 0.340755 55 1 0 3.595865 -1.276981 0.960384 56 6 0 5.750955 -1.286647 0.675008 57 1 0 5.977002 -1.131115 1.730839 58 1 0 6.523593 -0.808004 0.077933 59 17 0 5.920132 -3.069854 0.406950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3232897 0.0968940 0.0811619 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1995.1302881007 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000012 -0.000006 0.000054 Rot= 1.000000 -0.000012 0.000002 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97160650 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17129350D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94161940D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182981 -0.000060895 -0.000264869 2 6 -0.000323801 0.000180299 -0.000238606 3 6 0.000329257 0.000057561 -0.000125058 4 6 0.000200785 0.000188494 -0.000109388 5 6 0.000326805 -0.000138937 -0.000171286 6 6 0.000475599 0.000192644 -0.000087082 7 1 -0.000035513 -0.000042224 -0.000020777 8 1 0.000004002 0.000021342 -0.000043738 9 1 -0.000060259 0.000018039 -0.000039579 10 1 -0.000041783 0.000052652 0.000048376 11 1 0.000039669 0.000005462 -0.000022394 12 1 0.000004077 0.000025550 0.000012572 13 6 0.000114291 -0.000235120 0.000075270 14 1 -0.000087041 -0.000066204 0.000070762 15 1 -0.000003644 0.000017637 0.000068152 16 1 -0.000084194 0.000173159 0.000048624 17 6 0.000340618 -0.000264315 0.000145201 18 1 -0.000071360 0.000132454 0.000094222 19 1 -0.000100722 -0.000119406 0.000013426 20 1 -0.000060087 -0.000000601 -0.000028031 21 6 0.000173143 -0.000124451 -0.000073616 22 1 -0.000046597 0.000037625 -0.000034023 23 1 -0.000099736 0.000004243 0.000041539 24 1 0.000025851 0.000124007 0.000024125 25 6 -0.000158288 -0.000020736 -0.000105804 26 1 -0.000054886 0.000044835 -0.000049255 27 1 0.000018552 -0.000001328 0.000012818 28 6 0.000027477 0.000114283 -0.000089825 29 1 0.000012851 0.000025001 0.000005030 30 1 0.000015856 -0.000002361 -0.000001397 31 6 -0.000100795 -0.000008021 0.000164816 32 1 0.000004757 -0.000003932 -0.000032033 33 6 0.000006476 -0.000007697 -0.000031208 34 6 0.000097122 -0.000096667 0.000230351 35 1 0.000135423 0.000136969 -0.000009816 36 1 -0.000306596 0.000240001 -0.000085444 37 1 0.000000793 -0.000224306 -0.000034015 38 6 0.000217553 0.000101654 0.000344495 39 1 -0.000028690 -0.000081870 -0.000472944 40 7 0.000954634 -0.000350431 0.000645227 41 1 0.000119808 -0.000195478 -0.000494596 42 1 -0.000003362 0.000436770 -0.000305093 43 1 -0.001131643 0.000414075 0.000308945 44 1 -0.000205087 -0.000175913 0.000065854 45 1 -0.000393422 -0.000578200 0.000332029 46 6 -0.000311388 -0.000140607 -0.000021924 47 1 0.000186528 0.000331784 -0.000197247 48 1 0.000026720 0.000061978 0.000301136 49 6 -0.000044385 -0.000101555 0.000077269 50 6 0.000607679 0.000393234 -0.000026029 51 1 0.000103760 -0.000752723 -0.000146264 52 1 -0.001028999 0.000212098 -0.000144285 53 1 0.000148805 0.000112453 0.000293605 54 6 -0.000144050 -0.000132800 0.000108070 55 1 0.000036858 0.000015867 -0.000040433 56 6 -0.000085868 -0.000012566 0.000110287 57 1 0.000003811 -0.000000154 -0.000002466 58 1 0.000003079 0.000004941 -0.000007520 59 17 0.000066575 0.000062385 -0.000086158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131643 RMS 0.000230612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Point Number: 173 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14377 NET REACTION COORDINATE UP TO THIS POINT = 25.28079 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.000542 0.076769 -0.218152 2 6 0 -2.567771 0.895568 -0.206804 3 6 0 -1.693939 0.064056 0.607304 4 6 0 -1.271983 -1.213666 0.035911 5 6 0 -2.606441 -2.055280 0.061932 6 6 0 -3.702522 -1.346721 -0.707488 7 1 0 -2.255395 0.799833 -1.252397 8 1 0 -0.953382 -1.119769 -1.003845 9 1 0 -0.504258 -1.715726 0.626502 10 1 0 -2.364373 -3.023319 -0.383621 11 1 0 -2.897988 -2.249279 1.098148 12 1 0 -3.427286 -1.305312 -1.768831 13 6 0 -4.904489 0.773880 -1.239036 14 1 0 -4.406941 0.909505 -2.202368 15 1 0 -5.780994 0.139881 -1.403223 16 1 0 -5.267944 1.741422 -0.891680 17 6 0 -4.677575 0.090596 1.152025 18 1 0 -4.814113 1.109760 1.523612 19 1 0 -5.670313 -0.358033 1.059120 20 1 0 -4.137737 -0.479583 1.911651 21 6 0 -1.462060 0.280898 2.046054 22 1 0 -0.445637 0.687977 2.145306 23 1 0 -2.147946 0.987489 2.509360 24 1 0 -1.455658 -0.669355 2.588142 25 6 0 -2.669486 2.374232 0.157599 26 1 0 -3.593531 2.785374 -0.251641 27 1 0 -2.727428 2.520686 1.239360 28 6 0 -1.490265 3.170345 -0.432492 29 1 0 -1.506070 3.060297 -1.521679 30 1 0 -1.671925 4.232171 -0.227800 31 6 0 0.737826 2.115047 -0.679522 32 1 0 0.399074 1.848791 -1.682406 33 6 0 -0.130736 2.792665 0.098987 34 6 0 0.202842 3.323092 1.466197 35 1 0 -0.650454 3.254901 2.149679 36 1 0 1.052842 2.820123 1.930113 37 1 0 0.455076 4.388323 1.402034 38 6 0 2.168375 1.775410 -0.395574 39 1 0 2.421453 1.927777 0.656872 40 7 0 -6.473364 -3.437843 -0.747899 41 1 0 -6.517246 -3.791447 -1.698199 42 1 0 -6.357605 -4.244490 -0.144250 43 1 0 -7.391373 -3.055019 -0.540630 44 1 0 -4.627452 -1.940443 -0.650428 45 1 0 2.791375 2.480202 -0.960671 46 6 0 2.541005 0.341206 -0.806625 47 1 0 1.940271 -0.363934 -0.223068 48 1 0 2.268323 0.194619 -1.860510 49 6 0 4.004862 0.014965 -0.628051 50 6 0 4.943682 0.685121 -1.590020 51 1 0 4.950927 1.770653 -1.452796 52 1 0 5.970868 0.339241 -1.495762 53 1 0 4.625758 0.498785 -2.620977 54 6 0 4.372989 -0.836676 0.341895 55 1 0 3.594231 -1.279021 0.961279 56 6 0 5.749546 -1.286531 0.676259 57 1 0 5.975144 -1.131682 1.732282 58 1 0 6.521853 -0.806355 0.079887 59 17 0 5.920558 -3.069309 0.406545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3236534 0.0969409 0.0812065 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1995.6204067405 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000037 -0.000020 0.000075 Rot= 1.000000 0.000002 -0.000009 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97164348 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17109825D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94222661D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152122 -0.000252154 0.000182401 2 6 0.000260939 0.000079354 0.000217248 3 6 -0.000154410 0.000400918 -0.000196390 4 6 0.000351436 0.000144667 -0.000324051 5 6 0.000248975 0.000260897 -0.000168344 6 6 0.000044810 -0.000098197 -0.000085732 7 1 0.000037542 0.000028524 -0.000040917 8 1 -0.000024999 -0.000019446 0.000024809 9 1 0.000034662 -0.000028746 0.000029630 10 1 0.000047530 -0.000096621 -0.000074759 11 1 -0.000040116 -0.000040344 0.000096771 12 1 0.000019774 0.000016287 -0.000016225 13 6 -0.000324402 -0.000841510 0.000210282 14 1 0.000103339 -0.000001157 -0.000295656 15 1 0.000114052 0.000196881 0.000038277 16 1 -0.000142140 0.000381832 0.000153660 17 6 0.000160281 -0.000054771 -0.000026734 18 1 0.000000770 -0.000254779 -0.000083665 19 1 0.000246751 0.000082905 -0.000022755 20 1 -0.000013967 -0.000003829 0.000031852 21 6 0.000055777 0.000128769 -0.000086054 22 1 -0.000136240 0.000009477 -0.000031281 23 1 0.000090008 -0.000142691 -0.000072020 24 1 0.000028855 0.000066465 -0.000031112 25 6 0.000126723 0.000110619 -0.000208487 26 1 0.000012769 0.000014549 -0.000028559 27 1 -0.000034113 0.000009335 0.000057117 28 6 -0.000094196 0.000068217 -0.000006984 29 1 0.000014701 -0.000004053 0.000001874 30 1 0.000009026 -0.000009389 0.000004216 31 6 -0.000010646 -0.000223439 0.000059002 32 1 0.000011756 0.000008834 -0.000020506 33 6 -0.000303356 0.000211037 0.000214948 34 6 -0.000241414 0.000127437 0.000270668 35 1 0.000343955 0.000055235 -0.000329301 36 1 -0.000093605 0.000121908 -0.000011767 37 1 -0.000017017 -0.000330249 -0.000029598 38 6 -0.000373457 -0.000375942 0.000292451 39 1 0.000046359 0.000068890 0.000123600 40 7 -0.001326874 0.001100395 0.000142006 41 1 0.000036665 0.000063394 0.000295725 42 1 0.000145937 -0.000337986 0.000107399 43 1 0.001090566 -0.000522709 -0.000377075 44 1 0.000042334 0.000043943 0.000021591 45 1 0.000256226 0.000358681 -0.000212063 46 6 0.000126080 0.000130335 0.000039849 47 1 -0.000217659 -0.000378812 0.000236187 48 1 -0.000026050 -0.000034400 -0.000189933 49 6 -0.000184027 -0.000095013 0.000007718 50 6 -0.000803340 -0.000469482 0.000081902 51 1 0.000025526 0.000637030 0.000166388 52 1 0.000850565 -0.000293210 0.000074141 53 1 -0.000175058 -0.000021841 -0.000233858 54 6 -0.000146334 -0.000089207 0.000098177 55 1 0.000084403 0.000057226 -0.000060079 56 6 -0.000095702 -0.000015255 0.000059084 57 1 -0.000008733 -0.000000399 -0.000001362 58 1 -0.000013226 -0.000015220 0.000005691 59 17 0.000084107 0.000066811 -0.000079396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326874 RMS 0.000253210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Point Number: 174 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14416 NET REACTION COORDINATE UP TO THIS POINT = 25.42495 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.999705 0.074550 -0.218417 2 6 0 -2.567002 0.897790 -0.208137 3 6 0 -1.692677 0.067240 0.604433 4 6 0 -1.267963 -1.209921 0.031886 5 6 0 -2.600710 -2.054175 0.058480 6 6 0 -3.699157 -1.347381 -0.709073 7 1 0 -2.255929 0.802634 -1.254363 8 1 0 -0.950105 -1.115041 -1.007929 9 1 0 -0.498832 -1.710727 0.621916 10 1 0 -2.356911 -3.021362 -0.388843 11 1 0 -2.890728 -2.250332 1.095025 12 1 0 -3.425499 -1.304622 -1.770775 13 6 0 -4.907117 0.769926 -1.237448 14 1 0 -4.411218 0.908212 -2.201936 15 1 0 -5.782332 0.135303 -1.400868 16 1 0 -5.272900 1.737222 -0.888418 17 6 0 -4.673414 0.087078 1.152627 18 1 0 -4.810770 1.105496 1.524140 19 1 0 -5.665185 -0.362543 1.061070 20 1 0 -4.131865 -0.482352 1.911652 21 6 0 -1.460558 0.282433 2.043337 22 1 0 -0.443187 0.687265 2.143090 23 1 0 -2.144983 0.989776 2.506955 24 1 0 -1.456260 -0.668295 2.584845 25 6 0 -2.670587 2.376203 0.155618 26 1 0 -3.594070 2.786581 -0.256298 27 1 0 -2.731574 2.522924 1.237440 28 6 0 -1.490978 3.172488 -0.432806 29 1 0 -1.505690 3.062930 -1.522049 30 1 0 -1.672541 4.234150 -0.227547 31 6 0 0.735558 2.112828 -0.677174 32 1 0 0.397543 1.845976 -1.680259 33 6 0 -0.132523 2.793612 0.099821 34 6 0 0.201145 3.323638 1.466801 35 1 0 -0.655166 3.264140 2.146121 36 1 0 1.045123 2.814425 1.935094 37 1 0 0.463535 4.385969 1.401157 38 6 0 2.165507 1.772221 -0.391431 39 1 0 2.416984 1.922767 0.661727 40 7 0 -6.474237 -3.433117 -0.743881 41 1 0 -6.520643 -3.781042 -1.695456 42 1 0 -6.353951 -4.244188 -0.145014 43 1 0 -7.389766 -3.054695 -0.532479 44 1 0 -4.623523 -1.941523 -0.649881 45 1 0 2.789785 2.479629 -0.953766 46 6 0 2.538990 0.339002 -0.805457 47 1 0 1.938273 -0.370013 -0.223985 48 1 0 2.266911 0.194839 -1.860269 49 6 0 4.002811 0.012808 -0.627356 50 6 0 4.941113 0.682957 -1.589681 51 1 0 4.947846 1.769615 -1.450626 52 1 0 5.970397 0.337660 -1.496424 53 1 0 4.621842 0.498201 -2.620686 54 6 0 4.371414 -0.837726 0.343284 55 1 0 3.593258 -1.278877 0.963470 56 6 0 5.748123 -1.286753 0.677606 57 1 0 5.973179 -1.132692 1.733852 58 1 0 6.520113 -0.805225 0.081969 59 17 0 5.921064 -3.069006 0.405986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3239401 0.0969853 0.0812444 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1996.0159879528 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000034 -0.000015 0.000028 Rot= 1.000000 -0.000012 0.000001 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97168209 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17181256D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94515018D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232664 0.000199764 0.000041273 2 6 -0.000252796 -0.000018351 -0.000413687 3 6 0.000529979 -0.000103286 -0.000159251 4 6 0.000014200 0.000355415 -0.000132199 5 6 0.000388480 -0.000086322 -0.000148705 6 6 0.000139201 -0.000086763 0.000004832 7 1 -0.000022202 -0.000005372 0.000063975 8 1 -0.000003963 0.000023933 -0.000002552 9 1 -0.000030986 0.000038323 0.000003376 10 1 -0.000037213 0.000071728 0.000049957 11 1 0.000003851 0.000007022 -0.000091167 12 1 -0.000037573 -0.000032149 -0.000000357 13 6 0.000087124 0.000359383 0.000198909 14 1 -0.000069198 -0.000077468 0.000057304 15 1 -0.000213127 -0.000216884 -0.000003646 16 1 0.000159139 -0.000198353 -0.000050079 17 6 0.000262341 -0.000283023 0.000102053 18 1 -0.000051725 0.000118982 0.000067529 19 1 -0.000129530 -0.000097570 0.000006037 20 1 0.000002098 -0.000004939 -0.000041702 21 6 0.000217358 0.000103091 -0.000019052 22 1 -0.000223769 -0.000044004 -0.000022829 23 1 -0.000025342 -0.000020217 0.000031511 24 1 0.000028860 0.000111490 -0.000078454 25 6 -0.000294786 0.000103918 -0.000053924 26 1 0.000088681 -0.000056733 0.000049431 27 1 0.000033894 0.000023501 -0.000099851 28 6 -0.000020709 0.000093085 -0.000022888 29 1 0.000002571 0.000011390 0.000004711 30 1 0.000007795 0.000030218 -0.000004987 31 6 -0.000269510 0.000031228 0.000174090 32 1 0.000012993 0.000037608 0.000052882 33 6 0.000115932 -0.000226332 -0.000144216 34 6 0.000027771 0.000054169 0.000120156 35 1 0.000054469 0.000075923 0.000029286 36 1 -0.000126817 0.000090511 -0.000052399 37 1 -0.000020500 -0.000086247 0.000000190 38 6 -0.000095067 -0.000080398 0.000095302 39 1 0.000017193 0.000003342 0.000120549 40 7 0.001108819 -0.000602085 0.000592919 41 1 0.000133689 -0.000163487 -0.000261352 42 1 -0.000014114 0.000568920 -0.000503670 43 1 -0.001279300 0.000497500 0.000335400 44 1 0.000028729 -0.000112343 -0.000088780 45 1 -0.000054612 -0.000115868 0.000028779 46 6 -0.000331010 -0.000423633 0.000104904 47 1 0.000177786 0.000343335 -0.000164613 48 1 0.000012438 0.000003543 0.000065816 49 6 -0.000055575 -0.000078383 0.000026668 50 6 0.000111034 0.000162199 0.000214235 51 1 0.000071800 -0.000179085 -0.000009011 52 1 -0.000279303 -0.000003627 -0.000039369 53 1 -0.000057666 -0.000030688 -0.000117371 54 6 0.000031518 0.000009965 -0.000001005 55 1 -0.000136883 -0.000110054 0.000092382 56 6 -0.000050791 -0.000007317 0.000061778 57 1 -0.000000940 -0.000007518 -0.000000188 58 1 0.000004039 -0.000006958 0.000000714 59 17 0.000078565 0.000035973 -0.000069645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279300 RMS 0.000207071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Point Number: 175 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14433 NET REACTION COORDINATE UP TO THIS POINT = 25.56928 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.997319 0.074531 -0.217667 2 6 0 -2.567636 0.898341 -0.211161 3 6 0 -1.689078 0.069910 0.601060 4 6 0 -1.264247 -1.206181 0.028278 5 6 0 -2.595113 -2.053132 0.055448 6 6 0 -3.696378 -1.347788 -0.709824 7 1 0 -2.257509 0.803813 -1.257558 8 1 0 -0.947153 -1.110396 -1.011719 9 1 0 -0.493761 -1.705778 0.617489 10 1 0 -2.349693 -3.019175 -0.393138 11 1 0 -2.883610 -2.251077 1.091897 12 1 0 -3.424462 -1.304013 -1.771992 13 6 0 -4.908566 0.768412 -1.234575 14 1 0 -4.415066 0.908114 -2.199662 15 1 0 -5.782667 0.130117 -1.396650 16 1 0 -5.275717 1.733721 -0.884207 17 6 0 -4.669386 0.084082 1.154516 18 1 0 -4.810586 1.102031 1.526849 19 1 0 -5.659642 -0.370304 1.064296 20 1 0 -4.124010 -0.483684 1.912003 21 6 0 -1.458581 0.285116 2.040359 22 1 0 -0.440963 0.687787 2.142598 23 1 0 -2.143018 0.993161 2.503526 24 1 0 -1.456847 -0.666445 2.580350 25 6 0 -2.672606 2.376776 0.152956 26 1 0 -3.595582 2.786494 -0.259667 27 1 0 -2.734394 2.523545 1.234435 28 6 0 -1.492059 3.173475 -0.433478 29 1 0 -1.505629 3.065098 -1.522827 30 1 0 -1.672974 4.235165 -0.227377 31 6 0 0.733379 2.111072 -0.675325 32 1 0 0.396189 1.844789 -1.678586 33 6 0 -0.134503 2.792736 0.100468 34 6 0 0.199297 3.324585 1.467105 35 1 0 -0.659448 3.275658 2.144538 36 1 0 1.037204 2.809683 1.939753 37 1 0 0.471553 4.384320 1.398309 38 6 0 2.162589 1.769017 -0.387063 39 1 0 2.409939 1.914583 0.668990 40 7 0 -6.474461 -3.429683 -0.741878 41 1 0 -6.530010 -3.772948 -1.695134 42 1 0 -6.346234 -4.240930 -0.147472 43 1 0 -7.391415 -3.053267 -0.515958 44 1 0 -4.619084 -1.944341 -0.651721 45 1 0 2.789558 2.479056 -0.944238 46 6 0 2.536476 0.336615 -0.805169 47 1 0 1.935599 -0.371888 -0.225399 48 1 0 2.265253 0.194791 -1.860453 49 6 0 4.000435 0.011080 -0.626484 50 6 0 4.938738 0.681867 -1.588620 51 1 0 4.950532 1.767200 -1.445495 52 1 0 5.965766 0.331744 -1.499479 53 1 0 4.616553 0.501894 -2.619630 54 6 0 4.369496 -0.839134 0.344318 55 1 0 3.591120 -1.282589 0.963852 56 6 0 5.746667 -1.286920 0.678794 57 1 0 5.971073 -1.133658 1.735301 58 1 0 6.518427 -0.804009 0.083998 59 17 0 5.921437 -3.068771 0.405682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3242461 0.0970368 0.0812880 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1996.4719462137 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.80D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000011 -0.000021 0.000092 Rot= 1.000000 -0.000012 -0.000005 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97171146 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16990693D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94558550D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214597 -0.000391659 -0.000162033 2 6 0.000152873 0.000098283 0.000142035 3 6 -0.000264292 0.000542835 -0.000197205 4 6 0.000462959 0.000021948 -0.000268913 5 6 0.000204689 0.000061316 -0.000222795 6 6 0.000407805 0.000121677 -0.000140693 7 1 0.000003740 -0.000001628 -0.000031192 8 1 -0.000021337 -0.000016904 -0.000006058 9 1 0.000003407 -0.000040687 -0.000002554 10 1 -0.000013165 0.000008107 -0.000002234 11 1 0.000012685 0.000002161 0.000034754 12 1 0.000058824 0.000053644 0.000015295 13 6 -0.000338208 -0.000715527 0.000177182 14 1 0.000040424 -0.000018118 -0.000164722 15 1 0.000270389 0.000278751 0.000080382 16 1 -0.000086821 0.000286425 0.000093635 17 6 0.000109257 -0.000253741 0.000050864 18 1 -0.000005686 -0.000091399 0.000007611 19 1 0.000166793 0.000076690 0.000002466 20 1 -0.000039294 0.000029269 0.000035465 21 6 0.000099196 0.000095996 -0.000084117 22 1 -0.000072223 -0.000001795 0.000004458 23 1 0.000096047 -0.000176527 -0.000085289 24 1 0.000028406 0.000104400 0.000050749 25 6 0.000116959 0.000023755 -0.000196074 26 1 -0.000098148 0.000072480 -0.000074733 27 1 -0.000021039 -0.000018761 0.000096257 28 6 -0.000049432 0.000065678 -0.000038604 29 1 0.000009911 -0.000003872 -0.000013371 30 1 0.000006941 -0.000040288 0.000010169 31 6 0.000132293 -0.000206168 0.000045720 32 1 -0.000003016 -0.000029781 -0.000085011 33 6 -0.000331113 0.000285320 0.000262076 34 6 -0.000163805 0.000050050 0.000088725 35 1 0.000136246 0.000011148 -0.000149786 36 1 -0.000012520 0.000063706 -0.000000309 37 1 -0.000012511 -0.000145263 -0.000015699 38 6 0.000141485 0.000040941 0.000531547 39 1 -0.000030607 -0.000044580 -0.000649100 40 7 -0.001821115 0.001648812 0.000558514 41 1 -0.000067709 -0.000072115 0.000240330 42 1 0.000264319 -0.000643391 0.000077098 43 1 0.001577967 -0.000649740 -0.000710820 44 1 -0.000123383 0.000027254 0.000163337 45 1 -0.000279571 -0.000369276 0.000236351 46 6 0.000071242 0.000322573 -0.000019879 47 1 -0.000139849 -0.000247260 0.000137031 48 1 -0.000006710 0.000030012 0.000065510 49 6 -0.000117271 -0.000103574 -0.000010725 50 6 -0.000416741 -0.000221678 0.000097194 51 1 0.000032458 0.000296200 0.000045103 52 1 0.000345671 -0.000167632 0.000041799 53 1 -0.000098485 0.000010739 -0.000056437 54 6 -0.000278084 -0.000227896 0.000145876 55 1 0.000199974 0.000147011 -0.000150494 56 6 -0.000117622 -0.000028782 0.000090434 57 1 -0.000000575 0.000004572 -0.000008050 58 1 0.000003099 0.000004602 -0.000008804 59 17 0.000088870 0.000041686 -0.000072265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821115 RMS 0.000294252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Point Number: 176 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14616 NET REACTION COORDINATE UP TO THIS POINT = 25.71543 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.996772 0.072326 -0.218142 2 6 0 -2.567508 0.899587 -0.212911 3 6 0 -1.687262 0.072611 0.598201 4 6 0 -1.259858 -1.203038 0.024366 5 6 0 -2.589507 -2.051978 0.052412 6 6 0 -3.692372 -1.348027 -0.711455 7 1 0 -2.259209 0.805192 -1.259821 8 1 0 -0.943914 -1.106047 -1.015908 9 1 0 -0.487923 -1.701575 0.612611 10 1 0 -2.343463 -3.017506 -0.396551 11 1 0 -2.876358 -2.250207 1.089180 12 1 0 -3.421231 -1.302552 -1.773727 13 6 0 -4.910174 0.765999 -1.232474 14 1 0 -4.419320 0.907453 -2.198720 15 1 0 -5.783268 0.127576 -1.392943 16 1 0 -5.277509 1.730227 -0.879904 17 6 0 -4.667110 0.079116 1.155211 18 1 0 -4.811724 1.096480 1.528253 19 1 0 -5.655648 -0.379011 1.066173 20 1 0 -4.118605 -0.486307 1.912286 21 6 0 -1.455502 0.287189 2.037598 22 1 0 -0.437562 0.688412 2.140088 23 1 0 -2.138876 0.995664 2.500640 24 1 0 -1.454766 -0.663818 2.578561 25 6 0 -2.674196 2.377704 0.150787 26 1 0 -3.596835 2.787111 -0.263874 27 1 0 -2.738214 2.524248 1.232376 28 6 0 -1.493062 3.174721 -0.433885 29 1 0 -1.505494 3.067124 -1.523349 30 1 0 -1.674114 4.236113 -0.226969 31 6 0 0.731264 2.109087 -0.673154 32 1 0 0.394186 1.841415 -1.676350 33 6 0 -0.136355 2.793448 0.101296 34 6 0 0.197761 3.325286 1.467549 35 1 0 -0.664056 3.284949 2.141707 36 1 0 1.030149 2.804119 1.943854 37 1 0 0.479712 4.382543 1.397386 38 6 0 2.160051 1.766226 -0.384687 39 1 0 2.410235 1.914171 0.667902 40 7 0 -6.476139 -3.423927 -0.737922 41 1 0 -6.533633 -3.764090 -1.691759 42 1 0 -6.347446 -4.242078 -0.149432 43 1 0 -7.388288 -3.048219 -0.514451 44 1 0 -4.614717 -1.945424 -0.650085 45 1 0 2.785110 2.472294 -0.944121 46 6 0 2.534156 0.334821 -0.802174 47 1 0 1.934351 -0.375792 -0.222635 48 1 0 2.261681 0.193572 -1.856897 49 6 0 3.998359 0.009576 -0.625341 50 6 0 4.936090 0.680385 -1.587724 51 1 0 4.953112 1.765505 -1.440198 52 1 0 5.962183 0.325030 -1.503226 53 1 0 4.609215 0.506386 -2.618227 54 6 0 4.367887 -0.840600 0.345264 55 1 0 3.590230 -1.283230 0.965121 56 6 0 5.745280 -1.287152 0.679918 57 1 0 5.968914 -1.134405 1.736666 58 1 0 6.516777 -0.802658 0.085970 59 17 0 5.922131 -3.068454 0.405228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3245898 0.0970768 0.0813244 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1996.9301230732 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.80D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000019 -0.000030 -0.000000 Rot= 1.000000 -0.000008 -0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97173843 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17134544D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94825290D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253613 0.000049719 0.000260456 2 6 -0.000147938 -0.000019933 0.000078764 3 6 0.000332507 0.000107714 -0.000218275 4 6 0.000126140 0.000329497 -0.000200886 5 6 0.000408870 0.000191907 -0.000154861 6 6 -0.000001120 -0.000167898 -0.000007403 7 1 0.000038357 -0.000009644 -0.000033355 8 1 -0.000008651 -0.000015903 0.000027877 9 1 -0.000028723 0.000011282 0.000011955 10 1 0.000012255 -0.000084764 -0.000041626 11 1 -0.000050244 -0.000047861 0.000059279 12 1 -0.000100478 -0.000082018 0.000003313 13 6 0.000006977 -0.000426054 0.000132475 14 1 0.000072841 -0.000034182 -0.000103936 15 1 -0.000246706 -0.000103751 -0.000042031 16 1 -0.000130027 0.000407303 0.000093691 17 6 0.000255939 -0.000114891 0.000069216 18 1 0.000011618 -0.000150346 -0.000083042 19 1 0.000112286 0.000045581 -0.000007713 20 1 -0.000058773 0.000004071 -0.000047141 21 6 0.000071766 0.000047770 -0.000147948 22 1 -0.000003568 0.000034185 -0.000038622 23 1 -0.000078502 0.000030153 0.000073001 24 1 -0.000009682 0.000011533 -0.000070852 25 6 -0.000155711 0.000107492 -0.000110811 26 1 0.000094803 -0.000030133 0.000036204 27 1 0.000004122 0.000010850 -0.000031432 28 6 -0.000045461 0.000100701 -0.000028456 29 1 0.000005073 -0.000000194 0.000016597 30 1 -0.000002334 0.000037073 -0.000009302 31 6 -0.000317530 -0.000097451 0.000129160 32 1 0.000024775 0.000044567 0.000064166 33 6 0.000060227 -0.000129879 -0.000112612 34 6 -0.000058271 0.000129615 0.000224167 35 1 0.000251082 0.000021305 -0.000104265 36 1 -0.000178337 0.000147054 -0.000059902 37 1 -0.000073768 -0.000213943 0.000017400 38 6 -0.000740754 -0.000660236 -0.000164309 39 1 0.000098404 0.000140267 0.000919900 40 7 0.002443387 -0.001743015 0.000150863 41 1 0.000242248 -0.000000506 -0.000378187 42 1 -0.000308950 0.001194337 -0.000540063 43 1 -0.002420269 0.000838274 0.000933582 44 1 0.000105500 0.000003479 -0.000186412 45 1 0.000613299 0.000821098 -0.000530243 46 6 -0.000213410 -0.000527891 0.000110693 47 1 0.000050634 0.000103605 -0.000006538 48 1 -0.000006040 -0.000072880 -0.000155979 49 6 -0.000186909 -0.000108367 0.000109698 50 6 -0.000187585 0.000008088 0.000125820 51 1 0.000049881 0.000037040 0.000037129 52 1 0.000073092 -0.000047334 -0.000037687 53 1 -0.000030657 -0.000021014 -0.000092233 54 6 0.000026715 0.000015683 -0.000001647 55 1 -0.000103904 -0.000075393 0.000082798 56 6 -0.000054970 -0.000021953 0.000045309 57 1 0.000004574 -0.000006024 -0.000009552 58 1 -0.000010175 -0.000019282 0.000007129 59 17 0.000108461 0.000001498 -0.000063321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443387 RMS 0.000370186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Point Number: 177 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14269 NET REACTION COORDINATE UP TO THIS POINT = 25.85812 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.995277 0.071407 -0.217648 2 6 0 -2.568147 0.901094 -0.213697 3 6 0 -1.685427 0.075714 0.596088 4 6 0 -1.256435 -1.198977 0.021216 5 6 0 -2.583976 -2.050956 0.049653 6 6 0 -3.689619 -1.348716 -0.712085 7 1 0 -2.260235 0.807465 -1.261236 8 1 0 -0.941348 -1.100199 -1.019299 9 1 0 -0.482132 -1.695911 0.607723 10 1 0 -2.335134 -3.014961 -0.402314 11 1 0 -2.868495 -2.252551 1.086687 12 1 0 -3.420374 -1.302903 -1.774843 13 6 0 -4.913252 0.762717 -1.230254 14 1 0 -4.424357 0.906307 -2.197615 15 1 0 -5.785108 0.121445 -1.389401 16 1 0 -5.284547 1.726950 -0.876621 17 6 0 -4.662670 0.076076 1.156522 18 1 0 -4.808476 1.092180 1.530135 19 1 0 -5.649591 -0.384407 1.069033 20 1 0 -4.111856 -0.489081 1.911995 21 6 0 -1.453948 0.289157 2.035635 22 1 0 -0.434514 0.687613 2.138471 23 1 0 -2.136253 0.998618 2.499126 24 1 0 -1.455932 -0.662706 2.575132 25 6 0 -2.675783 2.379363 0.148907 26 1 0 -3.597162 2.788191 -0.269394 27 1 0 -2.743503 2.527001 1.230230 28 6 0 -1.493562 3.176152 -0.434287 29 1 0 -1.505399 3.069182 -1.523743 30 1 0 -1.674425 4.237601 -0.227050 31 6 0 0.729081 2.106994 -0.672092 32 1 0 0.391565 1.837990 -1.674639 33 6 0 -0.137515 2.793576 0.101427 34 6 0 0.196529 3.325947 1.467602 35 1 0 -0.668297 3.295257 2.138101 36 1 0 1.022063 2.798401 1.948806 37 1 0 0.488950 4.380061 1.396041 38 6 0 2.157648 1.763846 -0.382201 39 1 0 2.402843 1.907857 0.675051 40 7 0 -6.476165 -3.421028 -0.737149 41 1 0 -6.542139 -3.753903 -1.693676 42 1 0 -6.341135 -4.237542 -0.153552 43 1 0 -7.391883 -3.046328 -0.495024 44 1 0 -4.610472 -1.947312 -0.651904 45 1 0 2.785861 2.476842 -0.936674 46 6 0 2.532346 0.332407 -0.801853 47 1 0 1.933235 -0.378146 -0.222062 48 1 0 2.259444 0.191068 -1.856445 49 6 0 3.996524 0.007678 -0.624683 50 6 0 4.933774 0.679415 -1.587086 51 1 0 4.957834 1.763457 -1.430953 52 1 0 5.958313 0.317134 -1.510846 53 1 0 4.600157 0.515409 -2.616928 54 6 0 4.366593 -0.841622 0.346409 55 1 0 3.589180 -1.284451 0.966809 56 6 0 5.744124 -1.287539 0.680984 57 1 0 5.967067 -1.135575 1.737988 58 1 0 6.515314 -0.801775 0.087833 59 17 0 5.922332 -3.068557 0.405198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3248035 0.0971166 0.0813579 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1997.2070704353 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.80D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000025 0.000030 0.000075 Rot= 1.000000 -0.000016 -0.000006 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97175456 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16953219D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94915137D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018396 -0.000026600 -0.000047976 2 6 -0.000053856 0.000057481 -0.000551251 3 6 0.000316678 0.000040145 -0.000130067 4 6 0.000265259 0.000413245 -0.000350648 5 6 0.000519784 -0.000208512 -0.000269858 6 6 0.000463428 0.000138735 -0.000161563 7 1 -0.000048179 -0.000019120 0.000186138 8 1 -0.000077199 -0.000040322 0.000090082 9 1 -0.000102319 -0.000026322 0.000074503 10 1 -0.000146122 0.000160046 0.000153099 11 1 -0.000045756 0.000013244 -0.000124546 12 1 0.000031745 0.000051588 0.000016627 13 6 -0.000311545 0.000360513 0.000311670 14 1 -0.000058621 -0.000056475 0.000114090 15 1 0.000061948 0.000022968 0.000002505 16 1 0.000354646 -0.000527945 -0.000193740 17 6 0.000427463 -0.000518817 0.000102690 18 1 -0.000087985 0.000322722 0.000128558 19 1 -0.000285830 -0.000055266 -0.000022601 20 1 0.000007909 0.000018662 0.000010201 21 6 0.000299849 0.000218619 -0.000125364 22 1 -0.000287369 -0.000079312 0.000032689 23 1 0.000038429 -0.000031977 0.000009726 24 1 0.000032859 0.000036344 0.000001439 25 6 -0.000334533 0.000147675 -0.000148683 26 1 0.000083889 -0.000071227 0.000105829 27 1 0.000082960 0.000008719 -0.000085109 28 6 -0.000115912 0.000088787 0.000036476 29 1 -0.000002280 -0.000020637 -0.000026727 30 1 0.000042948 -0.000023261 0.000001382 31 6 -0.000086379 -0.000102006 0.000068360 32 1 0.000034286 0.000066212 -0.000035886 33 6 -0.000130274 -0.000037549 0.000036586 34 6 -0.000031167 0.000018285 0.000149430 35 1 0.000184018 0.000016857 -0.000048176 36 1 -0.000131454 0.000127938 -0.000073269 37 1 -0.000060436 -0.000089637 -0.000008659 38 6 0.000482578 0.000625728 0.000638962 39 1 -0.000053137 -0.000070965 -0.000892476 40 7 -0.003334489 0.003032132 0.000371310 41 1 -0.000219458 0.000050461 0.000478213 42 1 0.000433144 -0.001501418 0.000650725 43 1 0.003079535 -0.001302099 -0.001334836 44 1 -0.000252936 -0.000161548 0.000109598 45 1 -0.000648631 -0.000968495 0.000543953 46 6 -0.000047651 0.000112571 0.000217715 47 1 -0.000095518 0.000022451 0.000059585 48 1 0.000035575 0.000010929 -0.000146804 49 6 -0.000095014 -0.000092849 -0.000035989 50 6 -0.000144594 0.000136483 0.000266783 51 1 0.000096341 -0.000098325 -0.000036695 52 1 -0.000054363 -0.000021344 -0.000004300 53 1 -0.000001295 -0.000027917 -0.000150240 54 6 -0.000133552 -0.000121546 0.000068627 55 1 -0.000023738 -0.000019919 -0.000014215 56 6 -0.000082171 -0.000018770 0.000118449 57 1 0.000031339 0.000012866 -0.000018302 58 1 0.000049137 -0.000010249 -0.000037757 59 17 0.000109622 0.000018021 -0.000080263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334489 RMS 0.000499764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Point Number: 178 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14167 NET REACTION COORDINATE UP TO THIS POINT = 25.99979 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.993791 0.071183 -0.217296 2 6 0 -2.568482 0.901220 -0.216538 3 6 0 -1.682971 0.077555 0.593168 4 6 0 -1.253417 -1.196267 0.018055 5 6 0 -2.579425 -2.050416 0.046310 6 6 0 -3.687014 -1.348552 -0.713393 7 1 0 -2.262320 0.807647 -1.263975 8 1 0 -0.938713 -1.096806 -1.022284 9 1 0 -0.478734 -1.692279 0.604644 10 1 0 -2.329728 -3.013248 -0.406586 11 1 0 -2.863073 -2.253738 1.083010 12 1 0 -3.419458 -1.301633 -1.776463 13 6 0 -4.914853 0.761149 -1.228174 14 1 0 -4.428475 0.903402 -2.195790 15 1 0 -5.786403 0.118078 -1.385095 16 1 0 -5.283696 1.723136 -0.874240 17 6 0 -4.659686 0.073058 1.158061 18 1 0 -4.809882 1.089051 1.531988 19 1 0 -5.644996 -0.392785 1.072171 20 1 0 -4.104163 -0.489152 1.912487 21 6 0 -1.451907 0.290882 2.032969 22 1 0 -0.430695 0.683464 2.138018 23 1 0 -2.131197 1.003694 2.495871 24 1 0 -1.459157 -0.661497 2.572040 25 6 0 -2.677630 2.379517 0.146430 26 1 0 -3.598794 2.787900 -0.271517 27 1 0 -2.745095 2.527252 1.227347 28 6 0 -1.494771 3.176651 -0.435101 29 1 0 -1.505459 3.070577 -1.524739 30 1 0 -1.674691 4.238137 -0.227288 31 6 0 0.727735 2.106090 -0.670702 32 1 0 0.391630 1.838351 -1.673882 33 6 0 -0.139375 2.792847 0.101849 34 6 0 0.194719 3.326799 1.467658 35 1 0 -0.669363 3.298816 2.138617 36 1 0 1.018906 2.799273 1.950005 37 1 0 0.488384 4.380247 1.394225 38 6 0 2.155577 1.761875 -0.378270 39 1 0 2.399434 1.904076 0.678520 40 7 0 -6.477751 -3.415974 -0.732796 41 1 0 -6.543425 -3.740148 -1.691876 42 1 0 -6.334641 -4.242637 -0.157668 43 1 0 -7.389766 -3.051843 -0.491722 44 1 0 -4.607814 -1.948131 -0.651705 45 1 0 2.785008 2.471789 -0.930980 46 6 0 2.530202 0.330858 -0.800471 47 1 0 1.929931 -0.380546 -0.222420 48 1 0 2.258865 0.191621 -1.856565 49 6 0 3.994492 0.006316 -0.623744 50 6 0 4.932049 0.678872 -1.585614 51 1 0 4.970164 1.759843 -1.417582 52 1 0 5.951994 0.304170 -1.520590 53 1 0 4.591163 0.530494 -2.615342 54 6 0 4.365104 -0.843104 0.347108 55 1 0 3.587750 -1.287613 0.966875 56 6 0 5.743233 -1.287706 0.681618 57 1 0 5.966282 -1.135840 1.738587 58 1 0 6.513990 -0.801034 0.088537 59 17 0 5.922961 -3.068430 0.405054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3251061 0.0971511 0.0813888 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1997.6125647018 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.79D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000074 -0.000081 -0.000004 Rot= 1.000000 -0.000026 0.000001 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97178932 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16781988D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94964840D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177244 -0.000511695 -0.000121150 2 6 -0.000076768 0.000310902 0.000239798 3 6 -0.000053642 0.000480230 -0.000188560 4 6 0.000418540 0.000153949 -0.000250088 5 6 0.000267894 0.000182151 -0.000265828 6 6 0.000097910 -0.000097877 0.000028547 7 1 0.000112498 -0.000011538 -0.000138879 8 1 -0.000006066 -0.000049620 -0.000041214 9 1 0.000000362 -0.000097895 0.000042774 10 1 -0.000055951 -0.000065204 -0.000022995 11 1 -0.000053749 0.000020904 0.000034795 12 1 0.000029071 0.000054441 -0.000022254 13 6 -0.000098878 -0.001517900 0.000389715 14 1 0.000253160 0.000107012 -0.000519939 15 1 0.000246498 0.000315214 0.000108470 16 1 -0.000410087 0.001005575 0.000263770 17 6 0.000282158 -0.000370988 0.000088823 18 1 -0.000025851 -0.000038652 -0.000007036 19 1 0.000154987 0.000143872 -0.000001190 20 1 -0.000140336 0.000066149 -0.000002430 21 6 0.000263490 0.000109717 -0.000115048 22 1 -0.000169227 -0.000046647 -0.000012257 23 1 0.000039970 -0.000140271 -0.000029128 24 1 -0.000019637 0.000151531 -0.000012569 25 6 0.000180735 0.000045874 -0.000256797 26 1 -0.000125194 0.000054591 -0.000072817 27 1 -0.000007862 -0.000052836 0.000189139 28 6 -0.000032570 0.000070073 -0.000096490 29 1 0.000005849 -0.000026013 0.000018096 30 1 -0.000020454 -0.000041192 0.000015852 31 6 0.000074470 -0.000131758 0.000139463 32 1 0.000019921 -0.000027228 -0.000107435 33 6 -0.000332020 0.000255421 0.000249809 34 6 -0.000154124 0.000009814 -0.000077739 35 1 -0.000097472 -0.000036745 -0.000010266 36 1 0.000172584 -0.000030129 0.000024490 37 1 0.000008278 0.000016214 -0.000040254 38 6 -0.000205420 -0.000493187 0.000287912 39 1 0.000039856 -0.000012393 -0.000305119 40 7 0.002884391 -0.002504937 0.000553005 41 1 0.000192616 -0.000105250 -0.000079392 42 1 -0.000457772 0.001931683 -0.001297603 43 1 -0.002655801 0.000945601 0.000969682 44 1 0.000067382 0.000031948 0.000061351 45 1 0.000030886 0.000123794 -0.000050748 46 6 -0.000244636 -0.000037862 -0.000073025 47 1 0.000096218 0.000044314 -0.000064942 48 1 0.000019144 0.000094948 0.000379455 49 6 -0.000165856 -0.000175905 -0.000009700 50 6 -0.000512023 -0.000184792 0.000203950 51 1 0.000045439 0.000502172 0.000065970 52 1 0.000526949 -0.000222574 0.000096067 53 1 -0.000165851 -0.000080945 -0.000113576 54 6 -0.000200324 -0.000205491 0.000109944 55 1 0.000126476 0.000100796 -0.000084565 56 6 -0.000136838 -0.000036328 0.000015468 57 1 0.000008304 0.000021212 0.000000783 58 1 0.000012314 0.000001976 -0.000024127 59 17 0.000123301 0.000001778 -0.000061969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884391 RMS 0.000462785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Point Number: 179 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13746 NET REACTION COORDINATE UP TO THIS POINT = 26.13725 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.993709 0.068753 -0.216918 2 6 0 -2.568407 0.903599 -0.217804 3 6 0 -1.681830 0.081000 0.590670 4 6 0 -1.249959 -1.192972 0.015164 5 6 0 -2.574979 -2.048927 0.043640 6 6 0 -3.684507 -1.349182 -0.714443 7 1 0 -2.262882 0.810460 -1.265964 8 1 0 -0.935138 -1.093108 -1.025271 9 1 0 -0.474668 -1.688209 0.601731 10 1 0 -2.324383 -3.011229 -0.409956 11 1 0 -2.857346 -2.252639 1.080373 12 1 0 -3.417741 -1.299849 -1.777782 13 6 0 -4.916270 0.758239 -1.225435 14 1 0 -4.432134 0.904119 -2.195492 15 1 0 -5.786810 0.115698 -1.380669 16 1 0 -5.288434 1.721385 -0.869553 17 6 0 -4.656886 0.069661 1.159366 18 1 0 -4.810123 1.085228 1.532914 19 1 0 -5.640459 -0.398559 1.075340 20 1 0 -4.098889 -0.489633 1.914019 21 6 0 -1.450029 0.293449 2.030499 22 1 0 -0.426498 0.679249 2.136874 23 1 0 -2.125784 1.009803 2.492732 24 1 0 -1.463773 -0.658757 2.569441 25 6 0 -2.678418 2.381342 0.145033 26 1 0 -3.599769 2.789168 -0.274101 27 1 0 -2.747289 2.528213 1.226243 28 6 0 -1.495466 3.178347 -0.435780 29 1 0 -1.505562 3.071946 -1.525351 30 1 0 -1.675804 4.239619 -0.227856 31 6 0 0.726211 2.104799 -0.669126 32 1 0 0.390657 1.836563 -1.672603 33 6 0 -0.140784 2.794104 0.102214 34 6 0 0.193634 3.327861 1.467559 35 1 0 -0.671890 3.302897 2.136841 36 1 0 1.015857 2.797673 1.951135 37 1 0 0.490876 4.380265 1.393588 38 6 0 2.153568 1.758923 -0.377246 39 1 0 2.400575 1.903255 0.676937 40 7 0 -6.476211 -3.414419 -0.731747 41 1 0 -6.548131 -3.730517 -1.693045 42 1 0 -6.326942 -4.239269 -0.163286 43 1 0 -7.392790 -3.054445 -0.473789 44 1 0 -4.603981 -1.950339 -0.651551 45 1 0 2.781802 2.466851 -0.932173 46 6 0 2.527764 0.328578 -0.798343 47 1 0 1.928462 -0.383921 -0.220203 48 1 0 2.254818 0.189744 -1.853190 49 6 0 3.992242 0.004086 -0.623082 50 6 0 4.930064 0.678664 -1.583506 51 1 0 4.981238 1.758328 -1.399521 52 1 0 5.947798 0.291429 -1.530767 53 1 0 4.578525 0.548857 -2.612538 54 6 0 4.363279 -0.845224 0.347593 55 1 0 3.586497 -1.290177 0.967295 56 6 0 5.741872 -1.288266 0.681713 57 1 0 5.965205 -1.135786 1.738566 58 1 0 6.511766 -0.800496 0.088316 59 17 0 5.923079 -3.068707 0.404998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3252690 0.0971998 0.0814205 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1997.9456484698 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.79D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000016 0.000062 0.000062 Rot= 1.000000 -0.000012 -0.000010 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97181187 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16764580D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95233708D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452697 0.000268096 0.000001323 2 6 -0.000143879 -0.000197821 -0.000213034 3 6 0.000554006 -0.000000381 -0.000293172 4 6 -0.000023159 0.000452571 -0.000241690 5 6 0.000604092 0.000059896 -0.000336539 6 6 0.000331107 0.000014357 -0.000127550 7 1 -0.000087931 -0.000060143 0.000130517 8 1 -0.000048023 -0.000020353 0.000067482 9 1 -0.000042076 -0.000012355 0.000042555 10 1 -0.000059316 -0.000075842 0.000029941 11 1 -0.000096059 -0.000071378 0.000168118 12 1 -0.000075891 -0.000068688 0.000080877 13 6 -0.000147607 0.000951004 -0.000005368 14 1 -0.000153446 -0.000170192 0.000483462 15 1 -0.000409489 -0.000317466 -0.000152099 16 1 0.000372048 -0.000535301 -0.000220881 17 6 0.000467986 -0.000194188 0.000252931 18 1 0.000026989 0.000069694 -0.000048759 19 1 -0.000260250 -0.000117696 -0.000030790 20 1 -0.000094502 -0.000023769 -0.000051195 21 6 0.000187330 0.000217750 -0.000118174 22 1 -0.000165555 -0.000035295 -0.000034349 23 1 0.000022980 -0.000098587 0.000056495 24 1 -0.000014774 0.000009370 0.000050900 25 6 -0.000385943 0.000037704 -0.000129715 26 1 0.000083174 0.000006371 0.000052484 27 1 0.000022465 0.000049431 -0.000003076 28 6 0.000006433 0.000098078 -0.000049914 29 1 0.000012432 0.000008602 0.000001863 30 1 0.000018705 0.000041167 -0.000009656 31 6 -0.000427767 -0.000010151 0.000151085 32 1 -0.000027578 0.000022997 0.000035787 33 6 0.000190469 -0.000215736 -0.000193470 34 6 -0.000079775 -0.000018139 0.000110989 35 1 0.000012035 -0.000007602 0.000064435 36 1 -0.000022565 0.000086979 -0.000047059 37 1 -0.000004921 0.000026869 -0.000002900 38 6 -0.000473664 -0.000363057 -0.000154692 39 1 0.000069331 0.000109193 0.000746313 40 7 -0.002890179 0.002828705 0.000846156 41 1 -0.000249253 -0.000179354 0.000164498 42 1 0.000507897 -0.001464756 0.000431966 43 1 0.002601023 -0.000926316 -0.001288854 44 1 -0.000048826 -0.000027336 -0.000057694 45 1 0.000386749 0.000526289 -0.000363105 46 6 -0.000283470 -0.000555845 0.000190144 47 1 0.000148971 0.000216399 -0.000051576 48 1 -0.000007345 -0.000075707 -0.000180593 49 6 -0.000147185 -0.000115814 0.000018680 50 6 0.000123645 0.000582200 0.000387116 51 1 0.000079708 -0.000574716 -0.000223115 52 1 -0.000522215 0.000148165 -0.000063244 53 1 0.000100651 -0.000053796 0.000127608 54 6 -0.000083783 -0.000169568 0.000044062 55 1 0.000016561 0.000019656 0.000012527 56 6 -0.000095407 -0.000030861 0.000003719 57 1 0.000003372 -0.000007369 -0.000010048 58 1 0.000007259 -0.000031060 -0.000011699 59 17 0.000161716 -0.000024904 -0.000040022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890179 RMS 0.000459120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Point Number: 180 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13976 NET REACTION COORDINATE UP TO THIS POINT = 26.27701 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.991726 0.069027 -0.216980 2 6 0 -2.569349 0.903409 -0.219061 3 6 0 -1.679436 0.082234 0.588852 4 6 0 -1.247406 -1.190858 0.013156 5 6 0 -2.570837 -2.048470 0.041391 6 6 0 -3.681427 -1.348809 -0.715363 7 1 0 -2.264697 0.810293 -1.267242 8 1 0 -0.932572 -1.090496 -1.027140 9 1 0 -0.471576 -1.685351 0.599713 10 1 0 -2.319868 -3.010223 -0.413455 11 1 0 -2.852737 -2.253931 1.078330 12 1 0 -3.415944 -1.299373 -1.778785 13 6 0 -4.918739 0.757383 -1.223871 14 1 0 -4.436570 0.900825 -2.193538 15 1 0 -5.789387 0.111592 -1.376746 16 1 0 -5.289126 1.718850 -0.868495 17 6 0 -4.654621 0.066913 1.160260 18 1 0 -4.809699 1.082006 1.534103 19 1 0 -5.637309 -0.404508 1.076378 20 1 0 -4.095522 -0.491665 1.914266 21 6 0 -1.448703 0.294333 2.028896 22 1 0 -0.422859 0.673264 2.136541 23 1 0 -2.120511 1.014374 2.490854 24 1 0 -1.468697 -0.657794 2.568156 25 6 0 -2.680320 2.381638 0.143076 26 1 0 -3.600633 2.790027 -0.277856 27 1 0 -2.750687 2.529760 1.224203 28 6 0 -1.495904 3.178484 -0.436515 29 1 0 -1.505009 3.072487 -1.526140 30 1 0 -1.675660 4.240046 -0.228868 31 6 0 0.724537 2.103571 -0.668931 32 1 0 0.388447 1.835148 -1.672083 33 6 0 -0.141689 2.793268 0.102281 34 6 0 0.192293 3.328123 1.467605 35 1 0 -0.673147 3.302866 2.137363 36 1 0 1.015234 2.799860 1.951403 37 1 0 0.488253 4.381054 1.392458 38 6 0 2.152219 1.758257 -0.376555 39 1 0 2.394879 1.899259 0.682141 40 7 0 -6.477769 -3.409982 -0.728578 41 1 0 -6.554091 -3.721675 -1.691415 42 1 0 -6.323710 -4.244193 -0.169286 43 1 0 -7.389772 -3.054194 -0.472300 44 1 0 -4.600106 -1.950836 -0.652321 45 1 0 2.783216 2.472509 -0.927757 46 6 0 2.526157 0.327178 -0.797335 47 1 0 1.928626 -0.381255 -0.215443 48 1 0 2.250742 0.185128 -1.850581 49 6 0 3.990477 0.003082 -0.622145 50 6 0 4.928360 0.679072 -1.581317 51 1 0 5.001659 1.753436 -1.380546 52 1 0 5.938118 0.272048 -1.546716 53 1 0 4.563628 0.572515 -2.608548 54 6 0 4.362075 -0.846542 0.348105 55 1 0 3.586068 -1.291576 0.968325 56 6 0 5.741097 -1.288542 0.681500 57 1 0 5.965111 -1.135451 1.738080 58 1 0 6.510016 -0.800426 0.087200 59 17 0 5.923894 -3.068811 0.405158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3255116 0.0972230 0.0814424 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1998.2022490930 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.79D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000017 -0.000046 0.000031 Rot= 1.000000 -0.000031 0.000004 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97182917 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16634713D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95156306D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344824 -0.000240800 0.000216072 2 6 0.000106465 0.000183388 -0.000029864 3 6 -0.000173460 0.000480949 -0.000187720 4 6 0.000458840 0.000127788 -0.000211216 5 6 0.000307211 0.000061520 -0.000139573 6 6 0.000092860 -0.000035253 -0.000088861 7 1 0.000047657 0.000016242 -0.000028035 8 1 -0.000034592 -0.000021312 0.000001551 9 1 -0.000014431 -0.000035491 -0.000008038 10 1 -0.000018902 0.000027487 0.000040616 11 1 -0.000015726 0.000015488 -0.000070103 12 1 0.000021665 0.000007613 -0.000068420 13 6 -0.000226846 -0.001492140 0.000421906 14 1 0.000199535 0.000102889 -0.000473595 15 1 0.000403425 0.000450337 0.000067343 16 1 -0.000231712 0.000677933 0.000214537 17 6 0.000251411 -0.000286000 -0.000122829 18 1 -0.000052584 0.000078334 0.000032945 19 1 0.000064544 0.000138094 -0.000046907 20 1 0.000074358 -0.000060163 0.000051317 21 6 0.000390278 0.000149606 -0.000088410 22 1 -0.000104314 -0.000015342 0.000024942 23 1 -0.000048608 -0.000064478 -0.000024025 24 1 -0.000002546 0.000030684 -0.000023994 25 6 0.000016704 0.000200646 -0.000142512 26 1 0.000079148 -0.000105003 0.000055286 27 1 0.000013740 -0.000044747 -0.000107377 28 6 -0.000158943 0.000033339 0.000010578 29 1 -0.000012879 -0.000029948 0.000010731 30 1 0.000017343 -0.000063165 0.000029662 31 6 0.000151133 -0.000160260 -0.000058825 32 1 0.000003896 0.000011001 -0.000027305 33 6 -0.000345649 0.000156511 0.000189603 34 6 -0.000238161 0.000187567 -0.000042935 35 1 0.000115793 -0.000025341 -0.000078812 36 1 0.000094493 -0.000032610 0.000024109 37 1 -0.000049630 -0.000112944 0.000011832 38 6 0.000720748 0.001048003 0.000694662 39 1 -0.000078398 -0.000030380 -0.001159963 40 7 0.002163821 -0.001797662 -0.000454076 41 1 0.000265382 0.000136308 0.000084897 42 1 -0.000432907 0.001272507 -0.000500289 43 1 -0.002021250 0.000643773 0.001010629 44 1 -0.000149365 -0.000031639 0.000007892 45 1 -0.000895074 -0.001280029 0.000699450 46 6 0.000266135 0.000584306 0.000399224 47 1 -0.000450275 -0.000564322 0.000355788 48 1 0.000028579 -0.000022797 -0.000478157 49 6 -0.000234289 -0.000095762 -0.000019169 50 6 -0.000301236 -0.000007345 -0.000065369 51 1 0.000003978 0.000051086 -0.000015332 52 1 0.000183385 0.000005708 -0.000046797 53 1 0.000131510 -0.000024889 0.000232272 54 6 -0.000067975 -0.000072486 -0.000054644 55 1 -0.000107745 -0.000076360 0.000052817 56 6 -0.000062547 -0.000025880 -0.000053377 57 1 0.000017809 0.000008875 0.000009571 58 1 0.000049260 0.000024541 -0.000005588 59 17 0.000133760 -0.000057974 -0.000028114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163821 RMS 0.000408584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Point Number: 181 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13770 NET REACTION COORDINATE UP TO THIS POINT = 26.41471 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.991403 0.067485 -0.215967 2 6 0 -2.568854 0.904793 -0.220846 3 6 0 -1.678070 0.085125 0.586613 4 6 0 -1.244748 -1.188046 0.010782 5 6 0 -2.567054 -2.047665 0.039222 6 6 0 -3.680239 -1.349752 -0.715780 7 1 0 -2.265643 0.811427 -1.269350 8 1 0 -0.930378 -1.087307 -1.029621 9 1 0 -0.468289 -1.681939 0.596955 10 1 0 -2.314786 -3.008774 -0.416316 11 1 0 -2.847901 -2.254583 1.076151 12 1 0 -3.416771 -1.299876 -1.779826 13 6 0 -4.919638 0.754028 -1.221871 14 1 0 -4.439162 0.898185 -2.192986 15 1 0 -5.789748 0.109998 -1.374120 16 1 0 -5.290702 1.716436 -0.865792 17 6 0 -4.651266 0.065142 1.161732 18 1 0 -4.805729 1.079887 1.535765 19 1 0 -5.633723 -0.404856 1.078707 20 1 0 -4.091170 -0.493780 1.914806 21 6 0 -1.446664 0.296472 2.026943 22 1 0 -0.418538 0.668197 2.136629 23 1 0 -2.115282 1.019983 2.488300 24 1 0 -1.473702 -0.656112 2.565473 25 6 0 -2.681068 2.382710 0.141169 26 1 0 -3.601559 2.789745 -0.279795 27 1 0 -2.751873 2.530442 1.221994 28 6 0 -1.496883 3.179596 -0.437351 29 1 0 -1.505163 3.073670 -1.526995 30 1 0 -1.676238 4.241009 -0.229327 31 6 0 0.723179 2.102856 -0.667578 32 1 0 0.387643 1.834075 -1.670868 33 6 0 -0.143373 2.793801 0.102537 34 6 0 0.191065 3.329578 1.467243 35 1 0 -0.672877 3.303302 2.137983 36 1 0 1.015012 2.802345 1.950482 37 1 0 0.485250 4.382432 1.391688 38 6 0 2.150270 1.757020 -0.374186 39 1 0 2.397564 1.903644 0.679144 40 7 0 -6.477496 -3.407926 -0.728123 41 1 0 -6.557233 -3.710912 -1.692813 42 1 0 -6.317191 -4.242356 -0.175286 43 1 0 -7.392966 -3.058093 -0.458205 44 1 0 -4.598888 -1.952065 -0.652380 45 1 0 2.778280 2.460781 -0.931371 46 6 0 2.523574 0.325493 -0.794384 47 1 0 1.924117 -0.388718 -0.215856 48 1 0 2.251802 0.186698 -1.851281 49 6 0 3.988165 0.001764 -0.620752 50 6 0 4.926423 0.679238 -1.579160 51 1 0 5.017372 1.750257 -1.362609 52 1 0 5.931743 0.257026 -1.560572 53 1 0 4.550476 0.593070 -2.604482 54 6 0 4.360609 -0.848731 0.348398 55 1 0 3.584940 -1.296297 0.968202 56 6 0 5.740476 -1.289057 0.680710 57 1 0 5.965485 -1.135096 1.736992 58 1 0 6.508412 -0.800143 0.085584 59 17 0 5.924420 -3.069248 0.405096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3256540 0.0972611 0.0814662 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1998.5014238487 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.79D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000041 -0.000012 -0.000054 Rot= 1.000000 -0.000010 -0.000010 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97185081 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15608761D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95304370D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240216 -0.000254339 -0.000317829 2 6 -0.000191238 0.000015861 0.000041286 3 6 0.000271516 0.000139251 -0.000172690 4 6 0.000114898 0.000214032 -0.000224273 5 6 0.000226354 -0.000076703 -0.000179730 6 6 0.000326901 0.000025770 -0.000048564 7 1 0.000013393 -0.000017428 -0.000046144 8 1 -0.000014960 -0.000007151 0.000011963 9 1 -0.000005607 -0.000001879 0.000013655 10 1 -0.000035457 0.000034958 0.000028358 11 1 0.000019382 0.000037495 -0.000039480 12 1 0.000055737 0.000088321 0.000038358 13 6 0.000062923 0.000318345 0.000311909 14 1 0.000111781 0.000053137 -0.000050597 15 1 -0.000335268 -0.000291569 0.000030846 16 1 0.000079844 0.000009072 -0.000093956 17 6 0.000520149 -0.000213748 0.000075692 18 1 -0.000037185 0.000301165 0.000136217 19 1 -0.000446568 -0.000203225 -0.000007456 20 1 0.000025405 -0.000048799 0.000012366 21 6 0.000177673 0.000121612 -0.000103353 22 1 -0.000111363 -0.000000909 -0.000019635 23 1 0.000041299 -0.000126984 -0.000011472 24 1 0.000001373 0.000103012 -0.000023758 25 6 -0.000093093 -0.000038725 -0.000134398 26 1 -0.000075683 0.000066443 -0.000061266 27 1 -0.000013034 -0.000002416 0.000101306 28 6 0.000000326 0.000070734 -0.000084332 29 1 -0.000000907 0.000007519 0.000011497 30 1 -0.000027222 0.000016592 0.000005505 31 6 -0.000215877 -0.000045022 0.000216349 32 1 0.000043932 -0.000008991 0.000018523 33 6 -0.000060253 0.000051653 0.000031438 34 6 -0.000060517 -0.000115970 -0.000066556 35 1 -0.000219423 -0.000044646 0.000106503 36 1 0.000099556 -0.000015120 -0.000011355 37 1 0.000060007 0.000203354 -0.000037273 38 6 -0.001130848 -0.001533424 -0.000411987 39 1 0.000135377 0.000065531 0.000981362 40 7 -0.001638276 0.001574988 0.000707938 41 1 -0.000147736 -0.000101070 -0.000191475 42 1 0.000222281 -0.000674964 0.000293971 43 1 0.001536970 -0.000554478 -0.000675950 44 1 -0.000013620 -0.000066305 0.000154134 45 1 0.001000146 0.001337204 -0.000806463 46 6 -0.000800227 -0.001016813 -0.000251658 47 1 0.000597965 0.000890620 -0.000529225 48 1 0.000017403 0.000044871 0.000897439 49 6 -0.000193863 -0.000179526 0.000255085 50 6 0.000222784 0.000333969 0.000022859 51 1 -0.000056327 -0.000559001 -0.000187829 52 1 -0.000586211 0.000300082 -0.000015146 53 1 0.000233396 0.000013804 0.000402325 54 6 -0.000208182 -0.000263596 0.000118405 55 1 0.000172011 0.000141134 -0.000133142 56 6 -0.000069628 -0.000036298 -0.000065665 57 1 -0.000007181 0.000001362 0.000001305 58 1 -0.000009434 -0.000012291 0.000001832 59 17 0.000174190 -0.000070508 -0.000025771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638276 RMS 0.000379236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Point Number: 182 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13568 NET REACTION COORDINATE UP TO THIS POINT = 26.55039 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.990117 0.066532 -0.216566 2 6 0 -2.569191 0.905849 -0.222099 3 6 0 -1.675965 0.087216 0.584171 4 6 0 -1.241989 -1.185543 0.007735 5 6 0 -2.563260 -2.046624 0.036927 6 6 0 -3.677598 -1.349858 -0.717198 7 1 0 -2.266448 0.813214 -1.271041 8 1 0 -0.928297 -1.084138 -1.032830 9 1 0 -0.464592 -1.678701 0.593327 10 1 0 -2.310683 -3.007580 -0.418041 11 1 0 -2.843091 -2.252694 1.073971 12 1 0 -3.414477 -1.298146 -1.781229 13 6 0 -4.920404 0.753749 -1.219849 14 1 0 -4.441743 0.900050 -2.192461 15 1 0 -5.790432 0.107393 -1.369733 16 1 0 -5.292087 1.715803 -0.862641 17 6 0 -4.648872 0.062130 1.162213 18 1 0 -4.806338 1.076926 1.537770 19 1 0 -5.630909 -0.411699 1.079956 20 1 0 -4.086486 -0.496087 1.914314 21 6 0 -1.444523 0.297884 2.024571 22 1 0 -0.414100 0.662055 2.136058 23 1 0 -2.109308 1.025114 2.485431 24 1 0 -1.478872 -0.654518 2.562954 25 6 0 -2.682558 2.383480 0.139918 26 1 0 -3.602666 2.790359 -0.282602 27 1 0 -2.754893 2.531189 1.220846 28 6 0 -1.497843 3.180506 -0.437558 29 1 0 -1.505683 3.074868 -1.527178 30 1 0 -1.677355 4.241851 -0.229241 31 6 0 0.721093 2.101646 -0.667015 32 1 0 0.384688 1.832592 -1.669887 33 6 0 -0.144705 2.794104 0.102903 34 6 0 0.189675 3.330386 1.467289 35 1 0 -0.674553 3.303718 2.137907 36 1 0 1.014483 2.804345 1.950106 37 1 0 0.483064 4.383666 1.390729 38 6 0 2.148617 1.755297 -0.376394 39 1 0 2.395777 1.901826 0.679184 40 7 0 -6.477019 -3.405039 -0.724665 41 1 0 -6.558699 -3.697561 -1.693449 42 1 0 -6.308013 -4.246617 -0.181233 43 1 0 -7.391080 -3.064055 -0.449122 44 1 0 -4.595681 -1.953384 -0.650900 45 1 0 2.777938 2.465114 -0.933253 46 6 0 2.520843 0.323280 -0.791668 47 1 0 1.924912 -0.381100 -0.205725 48 1 0 2.242424 0.176972 -1.842376 49 6 0 3.985479 0.000157 -0.618869 50 6 0 4.923872 0.680491 -1.575614 51 1 0 5.028543 1.747211 -1.346847 52 1 0 5.923800 0.246639 -1.569653 53 1 0 4.540092 0.610765 -2.598914 54 6 0 4.358872 -0.851352 0.348980 55 1 0 3.584210 -1.299856 0.968713 56 6 0 5.739604 -1.289867 0.679992 57 1 0 5.965776 -1.134889 1.735858 58 1 0 6.506109 -0.800267 0.083574 59 17 0 5.925340 -3.069834 0.405136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3258548 0.0973058 0.0814947 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1998.8649717460 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.79D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000011 0.000052 0.000086 Rot= 1.000000 -0.000025 -0.000000 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97187436 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15331771D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95448868D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181133 0.000173869 0.000197341 2 6 0.000055797 -0.000137585 -0.000106579 3 6 0.000135210 0.000261514 -0.000223795 4 6 0.000154221 0.000190223 -0.000228274 5 6 0.000355954 0.000237730 -0.000206630 6 6 0.000101623 -0.000039213 0.000056580 7 1 -0.000036788 -0.000009310 0.000063140 8 1 -0.000012232 -0.000018395 0.000020041 9 1 -0.000005329 0.000000209 -0.000003237 10 1 0.000024100 -0.000116196 -0.000068667 11 1 -0.000054623 -0.000067930 0.000133731 12 1 -0.000092370 -0.000098868 0.000015366 13 6 -0.000328427 -0.000026508 -0.000217509 14 1 -0.000157499 -0.000148977 0.000387553 15 1 0.000110848 0.000209708 -0.000083026 16 1 0.000130144 -0.000219289 -0.000047345 17 6 -0.000112632 -0.000157952 0.000173721 18 1 0.000089501 -0.000313313 -0.000144988 19 1 0.000245161 0.000186281 0.000024588 20 1 -0.000021678 0.000050158 -0.000022406 21 6 0.000156739 0.000135547 -0.000053604 22 1 -0.000046496 0.000031301 -0.000006525 23 1 0.000037510 -0.000104673 -0.000027356 24 1 0.000027043 0.000013310 0.000002470 25 6 -0.000186774 0.000057541 -0.000087251 26 1 0.000042966 0.000003634 0.000028587 27 1 -0.000006627 0.000002002 -0.000036542 28 6 -0.000054242 0.000059516 -0.000007303 29 1 0.000008776 0.000013605 -0.000014081 30 1 0.000013226 0.000004026 0.000004773 31 6 -0.000182993 -0.000062789 -0.000064309 32 1 -0.000047385 0.000002904 -0.000040016 33 6 -0.000016665 -0.000050686 -0.000032160 34 6 -0.000086157 0.000115803 -0.000154671 35 1 -0.000072442 -0.000039449 0.000082556 36 1 0.000102995 -0.000072700 0.000056277 37 1 -0.000007194 0.000058278 0.000015843 38 6 0.000461706 0.001192230 0.000328557 39 1 -0.000038809 0.000051732 -0.000302089 40 7 0.000836541 -0.000981556 0.000052170 41 1 0.000018109 0.000050415 0.000637189 42 1 -0.000282878 0.000993557 -0.000758290 43 1 -0.000593046 0.000171909 0.000198357 44 1 0.000152461 0.000090063 -0.000145051 45 1 -0.000525062 -0.000772786 0.000381811 46 6 0.000712874 0.000787645 0.000535096 47 1 -0.000802899 -0.001229027 0.000827528 48 1 -0.000073350 -0.000142177 -0.001203740 49 6 -0.000087035 -0.000024806 -0.000050371 50 6 -0.000109128 -0.000012735 0.000049572 51 1 -0.000097872 -0.000276745 -0.000071459 52 1 -0.000191181 0.000193629 0.000005196 53 1 0.000154021 0.000029658 0.000216143 54 6 -0.000096314 -0.000095109 -0.000008382 55 1 0.000016342 -0.000000304 -0.000006049 56 6 -0.000066173 -0.000038030 -0.000078650 57 1 -0.000006451 0.000001642 0.000020195 58 1 -0.000005323 -0.000003885 0.000010102 59 17 0.000179071 -0.000108644 -0.000024129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229027 RMS 0.000289517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Point Number: 183 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13685 NET REACTION COORDINATE UP TO THIS POINT = 26.68724 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.988686 0.066073 -0.215570 2 6 0 -2.569859 0.906238 -0.223879 3 6 0 -1.673202 0.089562 0.581658 4 6 0 -1.238279 -1.182603 0.004826 5 6 0 -2.558113 -2.045503 0.034441 6 6 0 -3.674266 -1.349417 -0.717453 7 1 0 -2.268360 0.813524 -1.273032 8 1 0 -0.925080 -1.081017 -1.035781 9 1 0 -0.460104 -1.674878 0.590137 10 1 0 -2.304688 -3.005720 -0.422514 11 1 0 -2.836646 -2.253971 1.071778 12 1 0 -3.413212 -1.297413 -1.781968 13 6 0 -4.922733 0.751179 -1.217807 14 1 0 -4.445829 0.894995 -2.190101 15 1 0 -5.792352 0.105013 -1.366462 16 1 0 -5.293385 1.712786 -0.861074 17 6 0 -4.646123 0.058969 1.164017 18 1 0 -4.800572 1.072609 1.541057 19 1 0 -5.628333 -0.411863 1.081858 20 1 0 -4.083848 -0.500950 1.914569 21 6 0 -1.442506 0.299480 2.022325 22 1 0 -0.411423 0.660175 2.135624 23 1 0 -2.105696 1.027791 2.482961 24 1 0 -1.480363 -0.653328 2.559794 25 6 0 -2.684575 2.384085 0.137502 26 1 0 -3.603965 2.790776 -0.286639 27 1 0 -2.758595 2.532225 1.218276 28 6 0 -1.499031 3.181393 -0.438449 29 1 0 -1.506013 3.076885 -1.528203 30 1 0 -1.678191 4.242660 -0.229341 31 6 0 0.719017 2.101186 -0.666777 32 1 0 0.382957 1.831632 -1.669695 33 6 0 -0.146461 2.794210 0.102572 34 6 0 0.188284 3.331610 1.466478 35 1 0 -0.676705 3.308225 2.136938 36 1 0 1.011654 2.804324 1.951124 37 1 0 0.484172 4.384324 1.388143 38 6 0 2.146310 1.755377 -0.373890 39 1 0 2.394203 1.905456 0.680222 40 7 0 -6.476505 -3.401259 -0.723315 41 1 0 -6.563541 -3.693674 -1.689994 42 1 0 -6.306261 -4.241544 -0.183722 43 1 0 -7.390427 -3.061967 -0.443283 44 1 0 -4.590847 -1.954505 -0.652358 45 1 0 2.775155 2.459276 -0.934050 46 6 0 2.517885 0.321711 -0.787749 47 1 0 1.921316 -0.389013 -0.202346 48 1 0 2.241482 0.176297 -1.842080 49 6 0 3.982723 -0.001072 -0.616889 50 6 0 4.920624 0.680764 -1.572682 51 1 0 5.038864 1.743561 -1.331841 52 1 0 5.915886 0.235693 -1.579078 53 1 0 4.528773 0.627346 -2.594073 54 6 0 4.357416 -0.853770 0.349444 55 1 0 3.584046 -1.303069 0.969907 56 6 0 5.738874 -1.291002 0.678680 57 1 0 5.966478 -1.134900 1.734097 58 1 0 6.503904 -0.801003 0.080796 59 17 0 5.926439 -3.070903 0.405040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3260679 0.0973474 0.0815221 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1999.2161655960 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.78D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000010 -0.000012 -0.000017 Rot= 1.000000 -0.000010 -0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97190209 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14683082D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95454701D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211869 -0.000262071 0.000002921 2 6 0.000144823 0.000077740 0.000089150 3 6 -0.000210615 0.000351101 -0.000266036 4 6 0.000321654 0.000130727 -0.000136960 5 6 0.000246605 -0.000020008 -0.000084919 6 6 0.000088290 -0.000181295 -0.000193510 7 1 0.000000435 0.000025243 -0.000028136 8 1 -0.000002103 0.000016761 -0.000028629 9 1 0.000015267 -0.000002135 -0.000023270 10 1 -0.000014836 0.000099587 0.000035891 11 1 0.000034367 0.000023252 -0.000098669 12 1 0.000060316 0.000041541 0.000008353 13 6 0.000127793 -0.000480230 0.000475824 14 1 0.000219462 0.000164564 -0.000427191 15 1 -0.000144553 -0.000113781 0.000070820 16 1 -0.000081944 0.000318395 0.000078669 17 6 0.000649589 -0.000043837 -0.000121968 18 1 -0.000086346 0.000304778 0.000132274 19 1 -0.000355882 -0.000194771 -0.000035814 20 1 0.000078434 -0.000094926 0.000036831 21 6 0.000200797 0.000002368 -0.000169694 22 1 0.000130312 0.000071584 0.000017583 23 1 -0.000115886 0.000040061 0.000034533 24 1 0.000033116 -0.000006556 0.000025480 25 6 0.000031671 0.000080686 -0.000101912 26 1 0.000008492 -0.000036445 0.000015147 27 1 0.000001541 -0.000015981 -0.000031071 28 6 -0.000158938 0.000071402 -0.000004136 29 1 -0.000011107 -0.000015679 0.000003680 30 1 -0.000009010 -0.000014742 0.000005954 31 6 0.000078255 -0.000141668 0.000051245 32 1 0.000045383 -0.000008349 0.000024982 33 6 -0.000281327 0.000148101 0.000139686 34 6 -0.000143220 0.000157559 0.000098851 35 1 0.000135545 -0.000047195 -0.000119671 36 1 -0.000057154 0.000040702 -0.000058080 37 1 -0.000034323 -0.000100072 0.000053672 38 6 -0.000488324 -0.000641674 0.000029990 39 1 0.000007431 0.000016139 0.000121468 40 7 -0.000157938 0.001283651 0.000077059 41 1 -0.000017215 -0.000159947 -0.000854872 42 1 0.000310850 -0.001092957 0.000804718 43 1 -0.000156996 0.000189621 0.000099382 44 1 -0.000123049 -0.000010777 0.000084220 45 1 0.000296002 0.000350565 -0.000235427 46 6 -0.000675675 -0.000882248 0.000057380 47 1 0.000450045 0.000851450 -0.000497357 48 1 0.000070669 0.000050573 0.000571993 49 6 -0.000181076 -0.000176176 0.000282346 50 6 0.000063364 0.000106789 -0.000135838 51 1 -0.000110714 -0.000339584 -0.000116776 52 1 -0.000297294 0.000280713 -0.000016585 53 1 0.000223571 0.000032075 0.000342435 54 6 -0.000029913 -0.000048074 -0.000030004 55 1 -0.000085180 -0.000049460 0.000025023 56 6 -0.000015103 -0.000054874 -0.000057261 57 1 -0.000007423 0.000006255 0.000012384 58 1 0.000039766 0.000021216 -0.000004515 59 17 0.000151167 -0.000119687 -0.000031641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283651 RMS 0.000256180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Point Number: 184 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13783 NET REACTION COORDINATE UP TO THIS POINT = 26.82507 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.988185 0.063801 -0.215583 2 6 0 -2.569616 0.907933 -0.225064 3 6 0 -1.671811 0.092532 0.579147 4 6 0 -1.235373 -1.179165 0.001387 5 6 0 -2.553368 -2.044949 0.031530 6 6 0 -3.672523 -1.351125 -0.718541 7 1 0 -2.269789 0.815655 -1.274741 8 1 0 -0.923335 -1.076095 -1.039540 9 1 0 -0.455392 -1.670290 0.585306 10 1 0 -2.298163 -3.003988 -0.426920 11 1 0 -2.830163 -2.255521 1.068970 12 1 0 -3.412826 -1.297806 -1.783315 13 6 0 -4.924015 0.747987 -1.215893 14 1 0 -4.448982 0.894156 -2.189968 15 1 0 -5.793349 0.100678 -1.362750 16 1 0 -5.295888 1.709859 -0.857986 17 6 0 -4.641706 0.056637 1.164914 18 1 0 -4.798596 1.070285 1.543192 19 1 0 -5.623736 -0.417799 1.084569 20 1 0 -4.076889 -0.503550 1.913723 21 6 0 -1.439571 0.301080 2.020196 22 1 0 -0.406292 0.656084 2.134550 23 1 0 -2.100240 1.031821 2.481139 24 1 0 -1.483045 -0.651824 2.557412 25 6 0 -2.685528 2.385359 0.136280 26 1 0 -3.604881 2.791098 -0.288493 27 1 0 -2.760544 2.533361 1.216856 28 6 0 -1.500241 3.182825 -0.438942 29 1 0 -1.506858 3.078462 -1.528697 30 1 0 -1.679276 4.244012 -0.229484 31 6 0 0.717058 2.100188 -0.666184 32 1 0 0.380583 1.830033 -1.668795 33 6 0 -0.148060 2.794979 0.102570 34 6 0 0.187262 3.333386 1.465944 35 1 0 -0.677612 3.313502 2.135308 36 1 0 1.008359 2.804395 1.951783 37 1 0 0.486416 4.384396 1.386521 38 6 0 2.144283 1.753911 -0.374587 39 1 0 2.393977 1.907400 0.678204 40 7 0 -6.477809 -3.397279 -0.721237 41 1 0 -6.572801 -3.678386 -1.693268 42 1 0 -6.295416 -4.246084 -0.191522 43 1 0 -7.390956 -3.064073 -0.427298 44 1 0 -4.588828 -1.956706 -0.652101 45 1 0 2.772303 2.456190 -0.937730 46 6 0 2.514819 0.319272 -0.783930 47 1 0 1.919539 -0.384679 -0.194442 48 1 0 2.235713 0.169802 -1.835640 49 6 0 3.979947 -0.002566 -0.614051 50 6 0 4.917045 0.682725 -1.568951 51 1 0 5.037209 1.743495 -1.323971 52 1 0 5.911353 0.237215 -1.579970 53 1 0 4.523549 0.634374 -2.588939 54 6 0 4.356046 -0.856691 0.350413 55 1 0 3.583193 -1.309397 0.970142 56 6 0 5.738599 -1.292161 0.677892 57 1 0 5.967450 -1.135316 1.732932 58 1 0 6.502248 -0.801436 0.078722 59 17 0 5.927626 -3.071824 0.404862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3262293 0.0973871 0.0815440 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1999.5059389129 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.78D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000014 0.000043 0.000017 Rot= 1.000000 -0.000017 -0.000006 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97192384 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14337521D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95671062D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326698 0.000220255 -0.000106337 2 6 -0.000086496 -0.000151310 -0.000161395 3 6 0.000284437 0.000021866 -0.000074516 4 6 0.000094407 0.000198487 -0.000247185 5 6 0.000228766 -0.000139649 -0.000131908 6 6 0.000380611 0.000088574 0.000000455 7 1 0.000023080 -0.000009745 -0.000008548 8 1 -0.000009339 -0.000010426 0.000032542 9 1 -0.000036415 0.000016386 -0.000004669 10 1 -0.000034365 0.000076320 0.000056403 11 1 0.000048162 0.000052684 -0.000132520 12 1 0.000006882 0.000006858 0.000008648 13 6 -0.000122018 0.000332291 0.000006943 14 1 -0.000071330 -0.000059510 0.000208151 15 1 -0.000039948 -0.000024253 -0.000011535 16 1 0.000144124 -0.000274250 -0.000089974 17 6 -0.000411210 -0.000462233 0.000303808 18 1 0.000068883 -0.000203180 -0.000099129 19 1 0.000278424 0.000231267 0.000080501 20 1 0.000005606 0.000122285 -0.000002803 21 6 0.000125829 0.000187590 -0.000134029 22 1 -0.000153138 0.000004911 -0.000027454 23 1 0.000058577 -0.000020319 -0.000016436 24 1 0.000066329 0.000010276 -0.000065249 25 6 -0.000233700 -0.000032795 -0.000068091 26 1 -0.000079225 0.000049384 -0.000026405 27 1 0.000014882 0.000005060 0.000068147 28 6 -0.000013482 0.000086106 -0.000051254 29 1 -0.000002928 0.000009827 -0.000004991 30 1 -0.000004147 -0.000003643 -0.000004546 31 6 -0.000228318 -0.000021814 0.000045655 32 1 -0.000006156 -0.000006484 0.000011231 33 6 -0.000002930 0.000019296 -0.000016668 34 6 -0.000008047 -0.000128893 -0.000244523 35 1 -0.000292178 -0.000073590 0.000191079 36 1 0.000142354 -0.000092323 0.000036530 37 1 0.000075077 0.000318834 -0.000007438 38 6 -0.000395648 -0.000157601 -0.000058803 39 1 0.000055413 0.000055804 0.000403953 40 7 -0.000205697 -0.001425314 -0.000023805 41 1 0.000042907 0.000320600 0.001456749 42 1 -0.000635779 0.001793228 -0.001125570 43 1 0.000779575 -0.000473492 -0.000183061 44 1 -0.000005540 -0.000040339 0.000085350 45 1 0.000287535 0.000361560 -0.000256884 46 6 0.000233919 0.000283406 0.000024186 47 1 -0.000354961 -0.000614568 0.000371089 48 1 -0.000024318 -0.000073632 -0.000232221 49 6 -0.000069216 -0.000078814 0.000102105 50 6 -0.000256957 -0.000235914 0.000331406 51 1 -0.000095910 0.000176225 0.000048158 52 1 0.000084456 0.000014131 0.000064568 53 1 -0.000052590 -0.000005648 -0.000222938 54 6 -0.000248411 -0.000235058 0.000124745 55 1 0.000230837 0.000174223 -0.000175361 56 6 -0.000069736 -0.000050935 -0.000033942 57 1 -0.000001971 0.000010765 0.000019645 58 1 -0.000003636 0.000009608 0.000014783 59 17 0.000167972 -0.000152376 -0.000046643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793228 RMS 0.000285776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Point Number: 185 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 26.96634 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.985969 0.063705 -0.215077 2 6 0 -2.569749 0.908263 -0.227190 3 6 0 -1.668521 0.094690 0.575929 4 6 0 -1.231487 -1.175856 -0.002911 5 6 0 -2.548108 -2.043665 0.028522 6 6 0 -3.669285 -1.351004 -0.719584 7 1 0 -2.270522 0.817053 -1.277217 8 1 0 -0.920810 -1.071661 -1.044124 9 1 0 -0.449986 -1.666073 0.579682 10 1 0 -2.292185 -3.002023 -0.429975 11 1 0 -2.822920 -2.254169 1.065956 12 1 0 -3.411176 -1.296819 -1.784770 13 6 0 -4.924698 0.747588 -1.213020 14 1 0 -4.451967 0.894801 -2.187930 15 1 0 -5.793434 0.098495 -1.357958 16 1 0 -5.296837 1.708249 -0.853568 17 6 0 -4.639006 0.052670 1.166726 18 1 0 -4.795398 1.065500 1.546225 19 1 0 -5.620314 -0.421286 1.087459 20 1 0 -4.071772 -0.506839 1.914233 21 6 0 -1.437363 0.303430 2.016856 22 1 0 -0.405225 0.658740 2.132410 23 1 0 -2.098472 1.033178 2.478009 24 1 0 -1.480294 -0.650105 2.552505 25 6 0 -2.687592 2.385615 0.134675 26 1 0 -3.606948 2.790794 -0.290566 27 1 0 -2.763116 2.533350 1.215264 28 6 0 -1.502072 3.184004 -0.439406 29 1 0 -1.508338 3.080668 -1.529243 30 1 0 -1.681248 4.244989 -0.229065 31 6 0 0.714169 2.099182 -0.665861 32 1 0 0.377113 1.827938 -1.667972 33 6 0 -0.150137 2.795600 0.102376 34 6 0 0.185978 3.334437 1.465294 35 1 0 -0.681795 3.322391 2.132601 36 1 0 1.002591 2.800204 1.953996 37 1 0 0.493771 4.383869 1.384216 38 6 0 2.141423 1.752877 -0.374219 39 1 0 2.391237 1.908656 0.678883 40 7 0 -6.476966 -3.394543 -0.718786 41 1 0 -6.571772 -3.676373 -1.687221 42 1 0 -6.298449 -4.238884 -0.190204 43 1 0 -7.388443 -3.061907 -0.426079 44 1 0 -4.584336 -1.958879 -0.650189 45 1 0 2.769699 2.455061 -0.939146 46 6 0 2.511602 0.317035 -0.779601 47 1 0 1.917969 -0.386608 -0.186148 48 1 0 2.229912 0.163022 -1.829841 49 6 0 3.977065 -0.004172 -0.611642 50 6 0 4.912771 0.683731 -1.565572 51 1 0 5.035966 1.743219 -1.314396 52 1 0 5.905926 0.235450 -1.581662 53 1 0 4.516006 0.642526 -2.585259 54 6 0 4.354669 -0.859432 0.351208 55 1 0 3.583236 -1.312680 0.971226 56 6 0 5.737896 -1.293528 0.677343 57 1 0 5.967719 -1.136004 1.732103 58 1 0 6.500373 -0.802069 0.077275 59 17 0 5.928547 -3.073009 0.404697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3264550 0.0974450 0.0815797 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2000.0063018984 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.78D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000016 0.000073 0.000079 Rot= 1.000000 -0.000006 -0.000006 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97195267 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14037922D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95811299D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037632 -0.000348344 0.000024925 2 6 0.000026049 0.000128607 0.000028949 3 6 -0.000161136 0.000398548 -0.000214952 4 6 0.000368848 0.000049706 -0.000251153 5 6 0.000312263 0.000315822 -0.000247047 6 6 0.000116141 -0.000033805 0.000106790 7 1 -0.000050951 -0.000011012 0.000020582 8 1 -0.000015791 -0.000028845 0.000022001 9 1 -0.000017040 -0.000028718 0.000001147 10 1 0.000029443 -0.000132678 -0.000087380 11 1 -0.000060403 -0.000052884 0.000176764 12 1 -0.000092836 -0.000045026 0.000043598 13 6 -0.000254660 -0.000262705 0.000020604 14 1 -0.000047018 -0.000041084 0.000141341 15 1 0.000094351 0.000164759 -0.000051334 16 1 0.000012847 -0.000023640 -0.000014678 17 6 0.000599747 -0.000007228 0.000012592 18 1 -0.000030828 0.000078553 0.000032820 19 1 -0.000140884 -0.000118778 -0.000048728 20 1 -0.000085313 0.000013957 -0.000046502 21 6 0.000030210 -0.000125908 -0.000217563 22 1 0.000344783 0.000138776 0.000035664 23 1 -0.000119878 0.000072519 0.000019551 24 1 0.000040456 -0.000093278 0.000134434 25 6 0.000050319 -0.000020521 -0.000106513 26 1 -0.000051445 0.000044575 -0.000031903 27 1 -0.000013570 -0.000021104 0.000066791 28 6 -0.000102405 0.000083253 -0.000020192 29 1 0.000009408 -0.000000274 -0.000008164 30 1 0.000003937 -0.000007286 0.000003916 31 6 -0.000150605 -0.000108938 -0.000003945 32 1 0.000012776 0.000010769 -0.000000799 33 6 -0.000106774 0.000034444 -0.000066895 34 6 -0.000104391 0.000322413 0.000098666 35 1 0.000276641 -0.000060104 -0.000122812 36 1 -0.000115893 0.000063394 -0.000020980 37 1 -0.000142358 -0.000283225 0.000066415 38 6 -0.000103996 0.000187037 0.000165313 39 1 0.000003067 0.000043515 -0.000005441 40 7 0.000332966 0.001855907 0.000013810 41 1 -0.000097741 -0.000288724 -0.001342587 42 1 0.000528552 -0.001850520 0.001215492 43 1 -0.000784332 0.000483930 0.000245145 44 1 0.000138126 0.000231602 -0.000126153 45 1 -0.000040804 -0.000123961 0.000030466 46 6 -0.000073821 -0.000226617 0.000401568 47 1 -0.000072829 -0.000070523 0.000065143 48 1 0.000008160 -0.000000573 -0.000356328 49 6 -0.000157628 -0.000088578 0.000149510 50 6 -0.000241974 0.000065594 0.000010221 51 1 -0.000051560 -0.000127730 -0.000067695 52 1 0.000014602 0.000103879 0.000019792 53 1 0.000109662 -0.000011869 0.000149431 54 6 -0.000021496 -0.000022098 -0.000021113 55 1 -0.000061941 -0.000022909 0.000037232 56 6 -0.000013360 -0.000049545 -0.000049533 57 1 -0.000013218 0.000002602 0.000007819 58 1 0.000008305 -0.000000735 0.000011443 59 17 0.000164856 -0.000154392 -0.000049547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855907 RMS 0.000286991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Point Number: 186 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14042 NET REACTION COORDINATE UP TO THIS POINT = 27.10676 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.985497 0.061944 -0.214725 2 6 0 -2.571042 0.909458 -0.228490 3 6 0 -1.666734 0.097462 0.573178 4 6 0 -1.227292 -1.172707 -0.006534 5 6 0 -2.542407 -2.042448 0.025592 6 6 0 -3.665481 -1.350775 -0.720003 7 1 0 -2.273700 0.818506 -1.279054 8 1 0 -0.917473 -1.067796 -1.047883 9 1 0 -0.444636 -1.661736 0.575432 10 1 0 -2.285682 -2.999944 -0.435192 11 1 0 -2.815231 -2.255170 1.063547 12 1 0 -3.409928 -1.295701 -1.785675 13 6 0 -4.927243 0.744133 -1.211141 14 1 0 -4.456139 0.890819 -2.186158 15 1 0 -5.795297 0.095364 -1.355269 16 1 0 -5.299471 1.704397 -0.851204 17 6 0 -4.635417 0.049763 1.167905 18 1 0 -4.792484 1.062061 1.549075 19 1 0 -5.616554 -0.425690 1.089615 20 1 0 -4.067322 -0.510429 1.913962 21 6 0 -1.434054 0.305009 2.014389 22 1 0 -0.400960 0.659072 2.130399 23 1 0 -2.094902 1.035234 2.475530 24 1 0 -1.478413 -0.648524 2.550367 25 6 0 -2.689305 2.386557 0.133298 26 1 0 -3.608357 2.792079 -0.292970 27 1 0 -2.765936 2.533852 1.214028 28 6 0 -1.503421 3.185184 -0.440013 29 1 0 -1.509510 3.082798 -1.529934 30 1 0 -1.682448 4.246009 -0.228767 31 6 0 0.711878 2.098206 -0.665791 32 1 0 0.374959 1.826590 -1.667809 33 6 0 -0.151869 2.795937 0.101802 34 6 0 0.184822 3.335129 1.464462 35 1 0 -0.683979 3.330010 2.129574 36 1 0 0.996403 2.796687 1.956600 37 1 0 0.499471 4.381650 1.382185 38 6 0 2.138937 1.752014 -0.372989 39 1 0 2.389062 1.911161 0.679401 40 7 0 -6.477554 -3.389690 -0.716792 41 1 0 -6.582532 -3.664658 -1.689274 42 1 0 -6.289652 -4.242105 -0.195845 43 1 0 -7.388142 -3.059953 -0.411624 44 1 0 -4.579535 -1.959083 -0.651523 45 1 0 2.767135 2.451542 -0.940360 46 6 0 2.508770 0.314731 -0.775741 47 1 0 1.915691 -0.389144 -0.180611 48 1 0 2.226975 0.159380 -1.826778 49 6 0 3.974535 -0.005538 -0.609079 50 6 0 4.908813 0.684829 -1.562480 51 1 0 5.030754 1.743525 -1.309031 52 1 0 5.902671 0.238513 -1.580097 53 1 0 4.511521 0.645480 -2.581519 54 6 0 4.353699 -0.861522 0.352423 55 1 0 3.583315 -1.315607 0.972998 56 6 0 5.737540 -1.294816 0.676858 57 1 0 5.968425 -1.136939 1.731326 58 1 0 6.498911 -0.803033 0.075770 59 17 0 5.929553 -3.074152 0.404452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3267024 0.0974844 0.0816073 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2000.3296738066 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.77D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000003 0.000028 0.000016 Rot= 1.000000 -0.000013 -0.000005 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97198297 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14590824D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95919261D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191520 0.000165542 0.000082318 2 6 0.000216804 -0.000015376 -0.000043626 3 6 0.000246016 0.000007804 -0.000233282 4 6 0.000096624 0.000399715 -0.000162181 5 6 0.000365037 -0.000021090 -0.000090666 6 6 -0.000034213 -0.000195273 -0.000225405 7 1 0.000029867 0.000002306 0.000014229 8 1 -0.000007743 0.000003057 0.000001188 9 1 -0.000006657 0.000004447 0.000019307 10 1 -0.000037995 0.000068321 0.000059604 11 1 -0.000016280 -0.000000785 -0.000095987 12 1 0.000080783 0.000031056 0.000005637 13 6 0.000113625 -0.000062801 0.000383729 14 1 0.000135916 0.000129397 -0.000259299 15 1 -0.000287616 -0.000267015 0.000010022 16 1 0.000012809 0.000099454 -0.000012302 17 6 -0.000027297 -0.000203191 0.000158954 18 1 -0.000007183 -0.000036851 -0.000065296 19 1 0.000039363 0.000053937 0.000011668 20 1 0.000070532 0.000000156 0.000027566 21 6 0.000094387 0.000160959 -0.000189608 22 1 -0.000049960 0.000013781 -0.000032028 23 1 0.000011425 0.000024089 0.000060245 24 1 0.000039524 -0.000037143 -0.000029330 25 6 -0.000176583 0.000113227 -0.000075727 26 1 0.000048692 -0.000053258 0.000057585 27 1 0.000014251 0.000024857 -0.000034447 28 6 -0.000146994 0.000071184 0.000010335 29 1 -0.000001524 -0.000018706 -0.000004835 30 1 0.000011262 -0.000007779 -0.000001470 31 6 -0.000058183 -0.000100570 0.000034112 32 1 0.000031158 -0.000011481 -0.000008316 33 6 -0.000174598 0.000042208 0.000018890 34 6 -0.000091234 -0.000024541 -0.000017043 35 1 -0.000043666 -0.000076228 0.000059108 36 1 0.000018514 0.000001339 -0.000042001 37 1 0.000010466 0.000175077 0.000021847 38 6 -0.000301218 -0.000310001 0.000000440 39 1 0.000016891 -0.000025554 0.000061387 40 7 -0.000236811 -0.001203913 -0.000136296 41 1 0.000069596 0.000345139 0.001151300 42 1 -0.000534382 0.001450283 -0.000765436 43 1 0.000686440 -0.000390832 -0.000120525 44 1 -0.000148379 -0.000124534 0.000058150 45 1 0.000109337 0.000111395 -0.000082586 46 6 -0.000357037 -0.000354303 0.000140257 47 1 0.000159954 0.000311755 -0.000227950 48 1 0.000050797 0.000049465 0.000258214 49 6 -0.000141883 -0.000098329 0.000196759 50 6 -0.000206706 -0.000007082 0.000211899 51 1 -0.000017355 0.000131987 -0.000032441 52 1 0.000068393 -0.000006728 0.000024924 53 1 0.000008098 -0.000042995 -0.000144902 54 6 -0.000007703 -0.000060537 0.000008451 55 1 -0.000102851 -0.000063177 0.000050318 56 6 0.000002656 -0.000059818 -0.000018584 57 1 0.000002703 0.000011284 0.000012709 58 1 0.000038862 0.000032139 0.000000383 59 17 0.000129746 -0.000155471 -0.000059969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450283 RMS 0.000227022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Point Number: 187 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14166 NET REACTION COORDINATE UP TO THIS POINT = 27.24842 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.983334 0.061228 -0.214038 2 6 0 -2.569682 0.910987 -0.230074 3 6 0 -1.663589 0.100235 0.570185 4 6 0 -1.223921 -1.168538 -0.010615 5 6 0 -2.536990 -2.041464 0.021994 6 6 0 -3.663792 -1.352162 -0.721226 7 1 0 -2.273505 0.820791 -1.280953 8 1 0 -0.914999 -1.062592 -1.052131 9 1 0 -0.439851 -1.656724 0.570252 10 1 0 -2.278116 -2.997562 -0.440641 11 1 0 -2.808122 -2.257191 1.059842 12 1 0 -3.409628 -1.295706 -1.787209 13 6 0 -4.928691 0.742204 -1.208129 14 1 0 -4.459802 0.891464 -2.184714 15 1 0 -5.796325 0.090239 -1.349935 16 1 0 -5.302730 1.702048 -0.847483 17 6 0 -4.630979 0.046929 1.169825 18 1 0 -4.789973 1.058757 1.550903 19 1 0 -5.611036 -0.431409 1.093248 20 1 0 -4.059385 -0.511955 1.914503 21 6 0 -1.431766 0.306666 2.011515 22 1 0 -0.398819 0.660963 2.127583 23 1 0 -2.092603 1.035833 2.474369 24 1 0 -1.475484 -0.647973 2.545807 25 6 0 -2.690671 2.387800 0.132029 26 1 0 -3.610038 2.791766 -0.294378 27 1 0 -2.767775 2.535174 1.212630 28 6 0 -1.505170 3.186956 -0.440723 29 1 0 -1.510988 3.084887 -1.530686 30 1 0 -1.683687 4.247772 -0.229018 31 6 0 0.709158 2.096965 -0.665395 32 1 0 0.372227 1.824707 -1.667262 33 6 0 -0.154036 2.796554 0.101457 34 6 0 0.183275 3.336871 1.463780 35 1 0 -0.686698 3.339833 2.127159 36 1 0 0.989727 2.793742 1.958862 37 1 0 0.506159 4.380962 1.379498 38 6 0 2.136031 1.750307 -0.372861 39 1 0 2.387399 1.912159 0.678563 40 7 0 -6.477837 -3.387287 -0.715084 41 1 0 -6.584207 -3.659310 -1.686052 42 1 0 -6.290924 -4.237478 -0.196560 43 1 0 -7.386203 -3.058298 -0.407192 44 1 0 -4.577012 -1.961964 -0.650500 45 1 0 2.763664 2.447825 -0.942695 46 6 0 2.505400 0.312319 -0.771563 47 1 0 1.913396 -0.387592 -0.173277 48 1 0 2.221705 0.153550 -1.820871 49 6 0 3.971623 -0.006755 -0.605893 50 6 0 4.904657 0.686029 -1.559056 51 1 0 5.021127 1.745800 -1.309102 52 1 0 5.900497 0.244623 -1.573506 53 1 0 4.509792 0.641339 -2.578751 54 6 0 4.352201 -0.864331 0.353742 55 1 0 3.582178 -1.322042 0.973420 56 6 0 5.737024 -1.296198 0.676858 57 1 0 5.968484 -1.138352 1.731230 58 1 0 6.497560 -0.803229 0.075495 59 17 0 5.930548 -3.075296 0.403940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3268630 0.0975383 0.0816376 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2000.7322192243 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.77D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000009 0.000039 0.000037 Rot= 1.000000 -0.000003 -0.000006 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97201285 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14447737D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96189621D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028783 -0.000220125 -0.000138514 2 6 -0.000259461 -0.000007369 -0.000119286 3 6 -0.000178148 0.000346085 -0.000081529 4 6 0.000343106 -0.000085394 -0.000264434 5 6 0.000165465 -0.000144247 -0.000175863 6 6 0.000477053 0.000325984 0.000115623 7 1 -0.000017810 0.000002838 -0.000044817 8 1 -0.000018927 0.000004416 -0.000003440 9 1 -0.000024207 -0.000030735 -0.000018047 10 1 -0.000049393 0.000094283 0.000067002 11 1 0.000043889 0.000086990 -0.000107177 12 1 -0.000041694 -0.000009538 0.000019589 13 6 -0.000294837 -0.000132556 0.000011189 14 1 -0.000115391 -0.000087863 0.000172402 15 1 0.000362847 0.000289751 -0.000014665 16 1 0.000104493 -0.000209090 -0.000003860 17 6 0.000131414 -0.000383687 0.000087493 18 1 -0.000030487 0.000049580 0.000044443 19 1 0.000154447 0.000109512 0.000007230 20 1 -0.000076356 0.000092480 -0.000029684 21 6 0.000317503 0.000005187 -0.000038228 22 1 -0.000024663 -0.000005603 0.000055764 23 1 -0.000022711 0.000026259 -0.000052936 24 1 0.000053634 0.000052287 0.000005374 25 6 -0.000043810 -0.000053109 -0.000048015 26 1 -0.000060756 0.000036401 -0.000041108 27 1 0.000020227 -0.000023453 0.000038312 28 6 -0.000023990 0.000091863 -0.000052136 29 1 0.000000311 0.000001424 0.000002452 30 1 0.000004143 -0.000021974 0.000000969 31 6 -0.000194691 -0.000076383 0.000037685 32 1 -0.000010090 0.000006153 0.000010080 33 6 -0.000125226 0.000111135 0.000031571 34 6 -0.000013183 0.000081528 -0.000200411 35 1 -0.000119805 -0.000100545 0.000045915 36 1 0.000141115 -0.000039464 0.000018713 37 1 -0.000044326 0.000037173 0.000029602 38 6 -0.000345930 -0.000142839 0.000064065 39 1 0.000023488 0.000052496 0.000240823 40 7 0.000201084 0.001062881 0.000000563 41 1 -0.000089680 -0.000129523 -0.000535000 42 1 0.000259301 -0.000988797 0.000576326 43 1 -0.000390018 0.000247353 0.000089850 44 1 0.000015719 0.000061234 0.000022261 45 1 0.000209719 0.000282720 -0.000167283 46 6 0.000107336 0.000106625 0.000079565 47 1 -0.000197920 -0.000414694 0.000204997 48 1 0.000004985 -0.000026503 -0.000183841 49 6 -0.000118360 -0.000090522 0.000200026 50 6 -0.000352092 -0.000260262 0.000220462 51 1 -0.000033149 0.000318122 0.000070488 52 1 0.000198569 -0.000074597 0.000035795 53 1 -0.000044687 -0.000024098 -0.000208434 54 6 -0.000248682 -0.000232422 0.000162624 55 1 0.000261782 0.000216409 -0.000196220 56 6 -0.000067169 -0.000061287 0.000000163 57 1 -0.000005620 0.000001565 0.000007633 58 1 -0.000029462 -0.000016324 0.000020503 59 17 0.000139882 -0.000107734 -0.000072623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062881 RMS 0.000192352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Point Number: 188 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14292 NET REACTION COORDINATE UP TO THIS POINT = 27.39134 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.982389 0.059528 -0.213790 2 6 0 -2.571609 0.911791 -0.232038 3 6 0 -1.661793 0.102834 0.566946 4 6 0 -1.219470 -1.165556 -0.015079 5 6 0 -2.531401 -2.039992 0.019011 6 6 0 -3.659068 -1.351185 -0.722298 7 1 0 -2.277010 0.822529 -1.283597 8 1 0 -0.912198 -1.058116 -1.056984 9 1 0 -0.433968 -1.652635 0.564663 10 1 0 -2.273217 -2.995898 -0.442689 11 1 0 -2.800883 -2.253931 1.056885 12 1 0 -3.407003 -1.293434 -1.788679 13 6 0 -4.929370 0.739991 -1.205740 14 1 0 -4.462601 0.889850 -2.182726 15 1 0 -5.795998 0.089103 -1.347283 16 1 0 -5.302844 1.698574 -0.842637 17 6 0 -4.628448 0.042560 1.171015 18 1 0 -4.789060 1.054000 1.553683 19 1 0 -5.607632 -0.436164 1.095150 20 1 0 -4.055553 -0.515266 1.915128 21 6 0 -1.428259 0.309221 2.008498 22 1 0 -0.396126 0.664146 2.125786 23 1 0 -2.090270 1.037865 2.470663 24 1 0 -1.471466 -0.645284 2.542742 25 6 0 -2.692650 2.388351 0.130833 26 1 0 -3.612066 2.792733 -0.295214 27 1 0 -2.769197 2.534868 1.211523 28 6 0 -1.507082 3.188315 -0.441220 29 1 0 -1.512563 3.087165 -1.531274 30 1 0 -1.685786 4.248854 -0.228556 31 6 0 0.706068 2.095739 -0.664846 32 1 0 0.369264 1.822843 -1.666574 33 6 0 -0.156317 2.797523 0.101131 34 6 0 0.182433 3.337784 1.462862 35 1 0 -0.689671 3.348876 2.123519 36 1 0 0.983472 2.789277 1.961186 37 1 0 0.514019 4.378923 1.377563 38 6 0 2.132756 1.749081 -0.371013 39 1 0 2.383193 1.912391 0.681028 40 7 0 -6.477122 -3.383015 -0.712131 41 1 0 -6.591005 -3.651182 -1.684610 42 1 0 -6.285310 -4.237843 -0.198717 43 1 0 -7.384213 -3.055417 -0.395943 44 1 0 -4.571310 -1.963078 -0.650318 45 1 0 2.761267 2.447477 -0.941141 46 6 0 2.502802 0.310334 -0.768371 47 1 0 1.911256 -0.391627 -0.169357 48 1 0 2.219254 0.150102 -1.817940 49 6 0 3.969151 -0.008213 -0.603317 50 6 0 4.900866 0.686227 -1.556078 51 1 0 5.012514 1.747315 -1.306429 52 1 0 5.898746 0.248695 -1.568256 53 1 0 4.507832 0.639261 -2.576841 54 6 0 4.350851 -0.866515 0.355105 55 1 0 3.582161 -1.322741 0.975464 56 6 0 5.735957 -1.297824 0.677241 57 1 0 5.967748 -1.140235 1.731585 58 1 0 6.495779 -0.804025 0.075792 59 17 0 5.931437 -3.076489 0.403308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3271207 0.0975908 0.0816733 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2001.1755080790 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.77D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000015 0.000077 0.000084 Rot= 1.000000 -0.000007 -0.000004 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97203995 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14591447D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96334105D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227283 0.000157035 0.000193252 2 6 0.000319854 -0.000035853 0.000122776 3 6 0.000392113 0.000066950 -0.000255520 4 6 0.000037181 0.000418632 -0.000159687 5 6 0.000382776 0.000527494 -0.000208630 6 6 -0.000359961 -0.000532980 -0.000110645 7 1 0.000010381 -0.000017091 0.000067905 8 1 -0.000004564 -0.000032432 0.000041664 9 1 0.000008168 0.000017790 0.000009697 10 1 0.000098793 -0.000274533 -0.000164043 11 1 -0.000106879 -0.000126580 0.000331314 12 1 -0.000000801 -0.000037712 0.000017702 13 6 0.000027835 0.000110884 0.000175653 14 1 0.000079489 0.000073031 -0.000051209 15 1 -0.000404529 -0.000344500 -0.000043984 16 1 -0.000018360 0.000117909 -0.000048592 17 6 0.000293289 0.000262504 0.000126986 18 1 0.000064626 -0.000142424 -0.000116234 19 1 -0.000187896 -0.000176032 -0.000042657 20 1 0.000030890 -0.000056992 -0.000004964 21 6 -0.000141890 0.000116427 -0.000272305 22 1 0.000160326 0.000058758 -0.000049515 23 1 0.000038107 -0.000037106 0.000058172 24 1 -0.000012666 -0.000071506 0.000031524 25 6 -0.000070287 0.000041695 -0.000093722 26 1 -0.000037770 0.000021324 -0.000007447 27 1 -0.000039288 0.000008461 0.000076364 28 6 -0.000108377 0.000049032 -0.000037226 29 1 -0.000003154 -0.000004542 0.000015104 30 1 -0.000010836 0.000002562 -0.000001805 31 6 -0.000148023 -0.000030375 0.000042476 32 1 0.000002592 -0.000011438 0.000021255 33 6 0.000016633 -0.000104143 -0.000130900 34 6 -0.000180625 0.000060992 -0.000019252 35 1 0.000006112 -0.000088901 0.000079249 36 1 0.000046291 -0.000003653 -0.000026541 37 1 -0.000038166 0.000130258 0.000013988 38 6 0.000036126 0.000060766 0.000026612 39 1 -0.000031323 -0.000060271 -0.000135919 40 7 -0.000091355 -0.000457993 0.000104390 41 1 -0.000002124 0.000162442 0.000457945 42 1 -0.000254307 0.000644255 -0.000329294 43 1 0.000335470 -0.000161935 -0.000094336 44 1 0.000181176 0.000179477 -0.000145563 45 1 -0.000206306 -0.000278887 0.000183932 46 6 -0.000372053 -0.000357480 0.000309407 47 1 0.000210350 0.000352842 -0.000237437 48 1 0.000022815 0.000071551 0.000064748 49 6 -0.000112311 -0.000049956 0.000114372 50 6 -0.000135207 0.000139659 0.000057192 51 1 -0.000007770 -0.000110898 -0.000095734 52 1 0.000017685 0.000027825 0.000016502 53 1 0.000037559 -0.000021269 0.000057750 54 6 0.000177871 0.000126900 -0.000097453 55 1 -0.000285670 -0.000215607 0.000210215 56 6 0.000012418 -0.000047679 0.000011253 57 1 -0.000002618 -0.000004343 0.000004815 58 1 0.000009265 0.000011582 0.000010710 59 17 0.000091639 -0.000123922 -0.000074309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644255 RMS 0.000171345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Point Number: 189 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14422 NET REACTION COORDINATE UP TO THIS POINT = 27.53556 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.980205 0.059295 -0.213122 2 6 0 -2.570343 0.913229 -0.233093 3 6 0 -1.658180 0.105675 0.564193 4 6 0 -1.215703 -1.161211 -0.019060 5 6 0 -2.525468 -2.038646 0.015458 6 6 0 -3.656997 -1.352175 -0.723051 7 1 0 -2.276968 0.824484 -1.284876 8 1 0 -0.909328 -1.053148 -1.061066 9 1 0 -0.428829 -1.647573 0.559463 10 1 0 -2.264365 -2.993071 -0.450472 11 1 0 -2.792615 -2.257902 1.054107 12 1 0 -3.406652 -1.293672 -1.789747 13 6 0 -4.932376 0.737788 -1.202811 14 1 0 -4.467744 0.889126 -2.180742 15 1 0 -5.798547 0.083011 -1.341641 16 1 0 -5.307618 1.696006 -0.839898 17 6 0 -4.623430 0.040365 1.172813 18 1 0 -4.786201 1.050901 1.555029 19 1 0 -5.601324 -0.443709 1.098524 20 1 0 -4.047025 -0.516539 1.915202 21 6 0 -1.425935 0.310182 2.005782 22 1 0 -0.393125 0.664680 2.123018 23 1 0 -2.087312 1.038163 2.469805 24 1 0 -1.469318 -0.645365 2.538636 25 6 0 -2.694437 2.389513 0.129491 26 1 0 -3.613804 2.792834 -0.298470 27 1 0 -2.773123 2.536296 1.210364 28 6 0 -1.508686 3.189695 -0.441927 29 1 0 -1.514128 3.088916 -1.531945 30 1 0 -1.686945 4.250241 -0.228879 31 6 0 0.703328 2.094227 -0.664446 32 1 0 0.366385 1.820645 -1.665894 33 6 0 -0.158402 2.797519 0.100694 34 6 0 0.180459 3.339319 1.462064 35 1 0 -0.691929 3.357011 2.121592 36 1 0 0.977396 2.788058 1.963263 37 1 0 0.517972 4.378279 1.374291 38 6 0 2.129764 1.747271 -0.370207 39 1 0 2.380942 1.912946 0.680828 40 7 0 -6.477531 -3.380114 -0.710678 41 1 0 -6.596224 -3.643552 -1.683204 42 1 0 -6.284113 -4.235698 -0.201853 43 1 0 -7.382185 -3.053664 -0.388518 44 1 0 -4.567962 -1.963788 -0.651570 45 1 0 2.757420 2.442855 -0.942431 46 6 0 2.499767 0.307982 -0.764794 47 1 0 1.909223 -0.391572 -0.164036 48 1 0 2.215419 0.146308 -1.813779 49 6 0 3.966599 -0.009337 -0.600382 50 6 0 4.897245 0.686338 -1.553350 51 1 0 5.001950 1.748960 -1.309207 52 1 0 5.897803 0.255020 -1.560346 53 1 0 4.507466 0.631873 -2.574774 54 6 0 4.349497 -0.868434 0.356880 55 1 0 3.580784 -1.328136 0.976520 56 6 0 5.735162 -1.299067 0.678144 57 1 0 5.966793 -1.142482 1.732681 58 1 0 6.494596 -0.804020 0.077247 59 17 0 5.932151 -3.077340 0.402562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3273364 0.0976412 0.0817067 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2001.5700292658 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.76D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000017 -0.000018 0.000005 Rot= 1.000000 -0.000006 -0.000003 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97206554 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14671420D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96550934D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141003 -0.000216793 -0.000095082 2 6 -0.000265623 0.000022398 -0.000165883 3 6 -0.000219649 0.000333556 -0.000138224 4 6 0.000335200 -0.000049236 -0.000229213 5 6 0.000132374 -0.000508559 -0.000016546 6 6 0.000646702 0.000525924 -0.000056935 7 1 0.000011179 0.000022491 -0.000060073 8 1 -0.000009948 0.000022441 -0.000023204 9 1 -0.000002407 -0.000023613 -0.000007915 10 1 -0.000131289 0.000336515 0.000227449 11 1 0.000097733 0.000148838 -0.000410356 12 1 0.000052002 0.000060616 -0.000035874 13 6 -0.000211144 -0.000410401 0.000161282 14 1 -0.000050360 -0.000037065 -0.000047814 15 1 0.000455089 0.000338263 0.000013304 16 1 0.000026012 -0.000064168 0.000053562 17 6 -0.000078302 -0.000699444 -0.000022051 18 1 -0.000100094 0.000162540 0.000132715 19 1 0.000370688 0.000308404 0.000032190 20 1 -0.000038376 0.000111834 -0.000018253 21 6 0.000464302 0.000113661 0.000059481 22 1 -0.000128023 -0.000074310 0.000055332 23 1 -0.000005661 0.000010114 -0.000057006 24 1 0.000030992 0.000061554 -0.000026948 25 6 -0.000120591 0.000104497 -0.000017187 26 1 0.000122294 -0.000090944 0.000079237 27 1 0.000043824 -0.000015251 -0.000148333 28 6 -0.000101318 0.000062673 0.000034811 29 1 -0.000001355 -0.000011848 -0.000026595 30 1 0.000018942 -0.000013631 0.000006587 31 6 -0.000088323 -0.000159087 0.000022044 32 1 -0.000000234 -0.000006742 -0.000008316 33 6 -0.000240857 0.000167498 0.000119043 34 6 -0.000038854 0.000059811 -0.000277219 35 1 -0.000243395 -0.000118703 0.000101174 36 1 0.000260871 -0.000105599 0.000034823 37 1 -0.000017694 0.000174056 0.000031327 38 6 -0.000310474 -0.000293011 0.000077241 39 1 0.000005617 0.000010772 0.000141587 40 7 0.000115562 0.000465902 -0.000049849 41 1 -0.000037952 -0.000016532 -0.000033607 42 1 0.000077318 -0.000382941 0.000183174 43 1 -0.000174714 0.000119680 0.000031850 44 1 -0.000336865 -0.000283093 0.000176506 45 1 0.000198925 0.000282355 -0.000123633 46 6 0.000006267 0.000055407 0.000040467 47 1 -0.000094562 -0.000204577 0.000076099 48 1 0.000007107 -0.000022242 -0.000020592 49 6 -0.000127397 -0.000046526 0.000142547 50 6 -0.000148993 -0.000094757 0.000130655 51 1 -0.000014030 0.000141694 0.000018867 52 1 0.000021003 -0.000015704 -0.000003748 53 1 -0.000002159 -0.000036127 -0.000101141 54 6 -0.000257389 -0.000274280 0.000212710 55 1 0.000206495 0.000174545 -0.000151194 56 6 -0.000049579 -0.000056603 0.000064587 57 1 0.000008258 0.000004424 -0.000001538 58 1 0.000000211 0.000011619 0.000006797 59 17 0.000073647 -0.000082296 -0.000093120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699444 RMS 0.000177366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Point Number: 190 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14431 NET REACTION COORDINATE UP TO THIS POINT = 27.67987 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.979283 0.057161 -0.212500 2 6 0 -2.571606 0.914745 -0.235351 3 6 0 -1.656566 0.108832 0.560738 4 6 0 -1.211684 -1.157738 -0.023511 5 6 0 -2.519985 -2.037397 0.012083 6 6 0 -3.652883 -1.351702 -0.724621 7 1 0 -2.279867 0.826902 -1.287805 8 1 0 -0.906627 -1.048203 -1.065785 9 1 0 -0.423281 -1.642708 0.554106 10 1 0 -2.259205 -2.991282 -0.452359 11 1 0 -2.786082 -2.254955 1.050069 12 1 0 -3.404264 -1.291115 -1.791712 13 6 0 -4.933060 0.735143 -1.199873 14 1 0 -4.470787 0.887792 -2.178720 15 1 0 -5.798235 0.081486 -1.338308 16 1 0 -5.308342 1.692607 -0.834645 17 6 0 -4.620576 0.035471 1.174416 18 1 0 -4.784312 1.045669 1.559002 19 1 0 -5.597640 -0.446596 1.100820 20 1 0 -4.043219 -0.520725 1.916104 21 6 0 -1.422788 0.312903 2.002788 22 1 0 -0.390022 0.665716 2.121529 23 1 0 -2.084207 1.041276 2.466365 24 1 0 -1.467787 -0.642991 2.534951 25 6 0 -2.695867 2.390715 0.128185 26 1 0 -3.615415 2.793698 -0.298298 27 1 0 -2.773241 2.536660 1.208780 28 6 0 -1.510455 3.191556 -0.442620 29 1 0 -1.515321 3.091435 -1.532789 30 1 0 -1.688507 4.251943 -0.228823 31 6 0 0.700410 2.092487 -0.663344 32 1 0 0.363743 1.817825 -1.664678 33 6 0 -0.160618 2.798848 0.100500 34 6 0 0.179434 3.341743 1.461080 35 1 0 -0.693735 3.364362 2.119275 36 1 0 0.973497 2.787945 1.964232 37 1 0 0.521516 4.378762 1.371984 38 6 0 2.126629 1.745347 -0.367952 39 1 0 2.376728 1.911336 0.683754 40 7 0 -6.476178 -3.376928 -0.707814 41 1 0 -6.600847 -3.635495 -1.681180 42 1 0 -6.280652 -4.236288 -0.204910 43 1 0 -7.378819 -3.050960 -0.378526 44 1 0 -4.563331 -1.966825 -0.650111 45 1 0 2.755293 2.442303 -0.939533 46 6 0 2.497275 0.305936 -0.761953 47 1 0 1.907026 -0.394242 -0.160716 48 1 0 2.212934 0.143145 -1.810833 49 6 0 3.964250 -0.010757 -0.597693 50 6 0 4.894056 0.686237 -1.550574 51 1 0 4.993194 1.750288 -1.309509 52 1 0 5.896543 0.259531 -1.553980 53 1 0 4.507048 0.626627 -2.572929 54 6 0 4.347715 -0.870915 0.358446 55 1 0 3.579673 -1.330711 0.977833 56 6 0 5.733819 -1.300705 0.679250 57 1 0 5.965290 -1.145066 1.733963 58 1 0 6.492832 -0.804082 0.079010 59 17 0 5.932652 -3.078416 0.401498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3275195 0.0976998 0.0817422 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2001.9788993311 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.76D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000023 0.000072 0.000098 Rot= 1.000000 -0.000006 -0.000003 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97209252 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14567546D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96778182D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182779 0.000211705 0.000050321 2 6 0.000117416 -0.000119749 0.000137214 3 6 0.000368827 0.000071239 -0.000186580 4 6 0.000053840 0.000294476 -0.000116808 5 6 0.000299514 0.000528453 -0.000261448 6 6 -0.000392264 -0.000636383 0.000027401 7 1 -0.000018261 -0.000026765 0.000049600 8 1 0.000003205 -0.000020231 0.000003519 9 1 -0.000003015 0.000019001 -0.000004913 10 1 0.000091724 -0.000266414 -0.000176251 11 1 -0.000072269 -0.000093245 0.000354552 12 1 -0.000061203 -0.000063294 0.000051077 13 6 0.000021111 0.000362494 0.000161719 14 1 0.000037298 0.000020844 0.000011055 15 1 -0.000317989 -0.000324661 -0.000041262 16 1 0.000062341 -0.000080674 -0.000062882 17 6 0.000556201 0.000520865 0.000136043 18 1 0.000091524 -0.000107558 -0.000118857 19 1 -0.000509003 -0.000385633 -0.000059410 20 1 0.000064203 -0.000118327 0.000013527 21 6 0.000004349 0.000080146 -0.000191119 22 1 0.000034317 -0.000003858 -0.000030142 23 1 0.000075002 -0.000066461 0.000020127 24 1 -0.000020385 0.000059632 -0.000013957 25 6 -0.000016394 -0.000076489 -0.000082507 26 1 -0.000161301 0.000094457 -0.000091897 27 1 -0.000043055 0.000005796 0.000166226 28 6 -0.000022218 0.000042601 -0.000100469 29 1 -0.000008374 0.000000601 0.000033039 30 1 -0.000021377 -0.000005993 -0.000001354 31 6 -0.000255281 0.000068222 0.000118782 32 1 -0.000010644 0.000005455 0.000059451 33 6 0.000087118 -0.000121377 -0.000115795 34 6 -0.000123731 -0.000120823 -0.000254672 35 1 -0.000260025 -0.000120075 0.000173286 36 1 0.000208510 -0.000087084 0.000009119 37 1 0.000043336 0.000368331 -0.000010497 38 6 0.000041060 0.000084337 0.000052616 39 1 -0.000037005 -0.000059002 -0.000128335 40 7 0.000029892 0.000000419 0.000058774 41 1 -0.000045979 0.000100663 0.000156711 42 1 -0.000076424 0.000110582 -0.000016477 43 1 0.000079052 -0.000032972 -0.000057550 44 1 0.000441708 0.000367217 -0.000218266 45 1 -0.000199744 -0.000218007 0.000186915 46 6 -0.000147569 -0.000098968 0.000173105 47 1 0.000064757 0.000051631 -0.000075057 48 1 0.000006853 0.000038456 0.000002599 49 6 -0.000077965 -0.000039876 0.000085307 50 6 -0.000172326 -0.000037918 0.000103099 51 1 -0.000011508 0.000003431 -0.000015318 52 1 0.000051044 -0.000011609 0.000009977 53 1 -0.000002700 -0.000011413 -0.000016148 54 6 0.000032985 0.000012579 0.000023462 55 1 -0.000051409 -0.000030296 0.000051620 56 6 -0.000041776 -0.000036002 0.000031843 57 1 -0.000003845 -0.000007886 0.000001754 58 1 -0.000033012 -0.000021358 0.000025743 59 17 0.000068087 -0.000073232 -0.000091613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636383 RMS 0.000160581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Point Number: 191 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14429 NET REACTION COORDINATE UP TO THIS POINT = 27.82416 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.977306 0.057257 -0.212543 2 6 0 -2.571363 0.915400 -0.236227 3 6 0 -1.652602 0.111444 0.557839 4 6 0 -1.207603 -1.153676 -0.028039 5 6 0 -2.514241 -2.035558 0.008881 6 6 0 -3.650562 -1.352530 -0.725461 7 1 0 -2.281247 0.828299 -1.289095 8 1 0 -0.904287 -1.043109 -1.070786 9 1 0 -0.417525 -1.638073 0.547723 10 1 0 -2.251617 -2.988610 -0.458207 11 1 0 -2.777567 -2.256135 1.047926 12 1 0 -3.403490 -1.291255 -1.792756 13 6 0 -4.935107 0.734222 -1.197008 14 1 0 -4.475514 0.888698 -2.177052 15 1 0 -5.799867 0.076845 -1.332701 16 1 0 -5.310739 1.690237 -0.830203 17 6 0 -4.615654 0.033140 1.175736 18 1 0 -4.784198 1.042383 1.559527 19 1 0 -5.590910 -0.458922 1.104305 20 1 0 -4.032639 -0.521070 1.915342 21 6 0 -1.418329 0.314227 1.999835 22 1 0 -0.385099 0.665341 2.118612 23 1 0 -2.078649 1.042592 2.464674 24 1 0 -1.464533 -0.641615 2.531384 25 6 0 -2.698278 2.391186 0.126877 26 1 0 -3.617730 2.793701 -0.301954 27 1 0 -2.777958 2.537549 1.207779 28 6 0 -1.512524 3.192450 -0.443246 29 1 0 -1.517272 3.092754 -1.533350 30 1 0 -1.690627 4.252716 -0.228956 31 6 0 0.697117 2.090776 -0.662386 32 1 0 0.360353 1.815314 -1.663319 33 6 0 -0.163199 2.798834 0.100268 34 6 0 0.177486 3.342385 1.460111 35 1 0 -0.697401 3.370757 2.116561 36 1 0 0.968420 2.785612 1.965299 37 1 0 0.525794 4.378076 1.369156 38 6 0 2.123051 1.743142 -0.366108 39 1 0 2.373075 1.909926 0.685215 40 7 0 -6.476468 -3.373409 -0.705808 41 1 0 -6.607161 -3.625698 -1.679803 42 1 0 -6.276126 -4.235115 -0.208816 43 1 0 -7.377346 -3.050864 -0.368136 44 1 0 -4.558976 -1.967114 -0.652472 45 1 0 2.751334 2.439118 -0.938063 46 6 0 2.494610 0.303641 -0.759439 47 1 0 1.904993 -0.397263 -0.158206 48 1 0 2.210523 0.140528 -1.808449 49 6 0 3.961868 -0.012174 -0.595383 50 6 0 4.890798 0.685309 -1.548286 51 1 0 4.985910 1.750329 -1.308858 52 1 0 5.894920 0.261966 -1.549050 53 1 0 4.505489 0.622734 -2.571301 54 6 0 4.346277 -0.872047 0.360527 55 1 0 3.578771 -1.331685 0.980306 56 6 0 5.732416 -1.301713 0.680950 57 1 0 5.963287 -1.147575 1.736012 58 1 0 6.491269 -0.803868 0.081781 59 17 0 5.933118 -3.078853 0.400770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3278289 0.0977551 0.0817850 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2002.4686574194 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000021 -0.000032 0.000024 Rot= 1.000000 -0.000010 -0.000003 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97211449 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14567482D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96911494D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007337 -0.000355542 0.000128817 2 6 -0.000153841 0.000067101 -0.000141384 3 6 -0.000059868 0.000287712 -0.000109746 4 6 0.000273692 0.000007234 -0.000291279 5 6 0.000133047 -0.000276956 -0.000022719 6 6 0.000799622 0.000745038 -0.000130635 7 1 0.000077626 0.000019717 -0.000030446 8 1 -0.000017207 -0.000008919 0.000044029 9 1 -0.000006209 -0.000025458 -0.000008379 10 1 -0.000047578 0.000158342 0.000117860 11 1 0.000036035 0.000062348 -0.000238603 12 1 0.000065356 0.000038647 -0.000056036 13 6 -0.000276756 -0.000711203 -0.000080349 14 1 -0.000071312 -0.000067258 0.000079989 15 1 0.000433956 0.000417147 -0.000030208 16 1 -0.000170527 0.000216308 0.000074060 17 6 -0.000546806 -0.001070080 0.000003184 18 1 -0.000072848 -0.000011874 0.000096747 19 1 0.000914401 0.000688421 0.000071229 20 1 -0.000152626 0.000269790 -0.000085797 21 6 0.000163261 0.000259173 -0.000158934 22 1 0.000070873 -0.000004683 0.000031386 23 1 0.000022790 0.000040455 -0.000021499 24 1 -0.000009652 -0.000170057 0.000033495 25 6 -0.000157275 0.000171412 -0.000025210 26 1 0.000193247 -0.000128910 0.000115021 27 1 0.000033194 -0.000023695 -0.000160906 28 6 -0.000119671 0.000054775 0.000066150 29 1 -0.000000628 -0.000015208 -0.000021189 30 1 0.000019104 -0.000000486 -0.000001981 31 6 -0.000057208 -0.000215897 -0.000023560 32 1 0.000001167 -0.000016465 -0.000035739 33 6 -0.000133224 0.000054992 -0.000013283 34 6 -0.000104159 0.000382694 -0.000054537 35 1 0.000078730 -0.000099865 0.000055608 36 1 0.000074935 -0.000038028 0.000021040 37 1 -0.000186265 -0.000122332 0.000075775 38 6 -0.000145652 -0.000231939 0.000028094 39 1 -0.000018861 -0.000030236 0.000037613 40 7 -0.000043361 0.000142229 0.000356534 41 1 -0.000071169 -0.000028031 0.000032951 42 1 -0.000059567 0.000088318 -0.000132340 43 1 0.000151358 -0.000030376 -0.000126673 44 1 -0.000512209 -0.000365278 0.000220205 45 1 0.000046295 0.000072900 0.000014764 46 6 -0.000233837 -0.000163370 0.000146899 47 1 0.000097672 0.000143986 -0.000111754 48 1 0.000008896 0.000031331 0.000068125 49 6 -0.000123054 -0.000025949 0.000073018 50 6 -0.000019509 0.000151679 -0.000002507 51 1 0.000016891 -0.000122535 -0.000081765 52 1 -0.000085081 0.000040453 -0.000019886 53 1 0.000049812 -0.000024375 0.000087650 54 6 0.000015781 -0.000037628 0.000041290 55 1 -0.000167133 -0.000120536 0.000129094 56 6 -0.000010688 -0.000045304 0.000087754 57 1 0.000010424 0.000008625 -0.000006213 58 1 0.000036733 0.000033993 -0.000011822 59 17 0.000016216 -0.000066348 -0.000103002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070080 RMS 0.000206323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Point Number: 192 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14601 NET REACTION COORDINATE UP TO THIS POINT = 27.97017 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.976047 0.055405 -0.211071 2 6 0 -2.572230 0.917098 -0.238355 3 6 0 -1.651032 0.114607 0.554673 4 6 0 -1.203768 -1.150134 -0.032006 5 6 0 -2.508475 -2.034713 0.004884 6 6 0 -3.646003 -1.351197 -0.726685 7 1 0 -2.282811 0.830789 -1.291631 8 1 0 -0.901241 -1.038181 -1.074729 9 1 0 -0.412252 -1.633152 0.542820 10 1 0 -2.244460 -2.986100 -0.464547 11 1 0 -2.770368 -2.257668 1.043427 12 1 0 -3.401398 -1.288720 -1.794518 13 6 0 -4.937588 0.730292 -1.194077 14 1 0 -4.479836 0.884609 -2.174338 15 1 0 -5.801240 0.073935 -1.329149 16 1 0 -5.314879 1.686964 -0.827151 17 6 0 -4.612535 0.028614 1.177919 18 1 0 -4.777793 1.037150 1.564672 19 1 0 -5.587459 -0.455464 1.106871 20 1 0 -4.030714 -0.526097 1.916863 21 6 0 -1.417169 0.316317 1.996915 22 1 0 -0.381884 0.661874 2.117761 23 1 0 -2.074727 1.047330 2.461452 24 1 0 -1.468765 -0.640971 2.526928 25 6 0 -2.699577 2.392686 0.125203 26 1 0 -3.618585 2.794555 -0.304094 27 1 0 -2.779767 2.538761 1.205807 28 6 0 -1.513358 3.193930 -0.443873 29 1 0 -1.517533 3.094692 -1.534082 30 1 0 -1.690815 4.254260 -0.229368 31 6 0 0.695119 2.088940 -0.661433 32 1 0 0.358418 1.812889 -1.662259 33 6 0 -0.164533 2.799260 0.100276 34 6 0 0.175918 3.345536 1.459556 35 1 0 -0.696179 3.372382 2.117639 36 1 0 0.968138 2.792556 1.965312 37 1 0 0.519434 4.380710 1.366776 38 6 0 2.120782 1.741056 -0.364409 39 1 0 2.369687 1.907662 0.687508 40 7 0 -6.475224 -3.370430 -0.703102 41 1 0 -6.613006 -3.615963 -1.678386 42 1 0 -6.273849 -4.236119 -0.214302 43 1 0 -7.373103 -3.048523 -0.357965 44 1 0 -4.554785 -1.968333 -0.650610 45 1 0 2.749825 2.437496 -0.935668 46 6 0 2.492285 0.301654 -0.756994 47 1 0 1.903240 -0.397614 -0.154601 48 1 0 2.207345 0.137568 -1.805335 49 6 0 3.959758 -0.013495 -0.593029 50 6 0 4.888415 0.684935 -1.546009 51 1 0 4.979876 1.750431 -1.309858 52 1 0 5.893464 0.264993 -1.544126 53 1 0 4.505210 0.618154 -2.569106 54 6 0 4.344409 -0.874251 0.362127 55 1 0 3.576514 -1.337157 0.980690 56 6 0 5.731115 -1.302950 0.682407 57 1 0 5.961331 -1.150172 1.737832 58 1 0 6.489868 -0.803263 0.084396 59 17 0 5.933111 -3.079569 0.399675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3280058 0.0978095 0.0818200 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2002.8466982359 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000003 0.000051 0.000060 Rot= 1.000000 -0.000010 -0.000001 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97213657 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14399482D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97121278D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026387 0.000237114 -0.000169713 2 6 0.000078150 0.000009199 0.000059652 3 6 0.000196439 0.000102595 -0.000247041 4 6 0.000130575 0.000327648 -0.000106082 5 6 0.000383520 0.000059182 -0.000205621 6 6 -0.000606738 -0.000819450 0.000042947 7 1 -0.000070624 -0.000028850 0.000044143 8 1 0.000001471 -0.000009969 -0.000018654 9 1 0.000021757 -0.000004889 0.000048142 10 1 -0.000103232 0.000098140 0.000075697 11 1 -0.000002119 0.000030145 -0.000036164 12 1 -0.000010214 0.000035970 0.000015484 13 6 0.000097132 0.000615532 0.000585681 14 1 0.000116320 0.000094153 -0.000253914 15 1 -0.000255166 -0.000385215 0.000007503 16 1 0.000230040 -0.000399871 -0.000127465 17 6 0.001224113 0.000787926 0.000069470 18 1 0.000008668 0.000257138 -0.000006399 19 1 -0.001153526 -0.000796833 -0.000102728 20 1 0.000122187 -0.000279163 0.000068633 21 6 0.000457162 -0.000066328 0.000020286 22 1 -0.000216878 -0.000125828 -0.000008828 23 1 0.000011775 -0.000035032 0.000017616 24 1 -0.000003651 0.000285034 -0.000059086 25 6 -0.000047601 0.000012846 -0.000100660 26 1 -0.000051541 0.000030242 0.000003982 27 1 -0.000005187 -0.000001776 0.000022205 28 6 -0.000082519 0.000010192 -0.000059017 29 1 -0.000002241 -0.000017045 0.000010308 30 1 -0.000006866 -0.000025762 0.000013432 31 6 -0.000139876 -0.000014557 0.000121565 32 1 -0.000017084 -0.000010145 -0.000002192 33 6 -0.000181719 0.000087008 0.000133991 34 6 -0.000084712 -0.000543940 -0.000600469 35 1 -0.000798877 -0.000156129 0.000360262 36 1 0.000534098 -0.000296144 0.000075019 37 1 0.000295572 0.000973277 -0.000069797 38 6 -0.000011929 0.000038705 0.000176302 39 1 -0.000025195 -0.000035870 -0.000148347 40 7 0.000070405 0.000162871 -0.000433516 41 1 0.000025172 0.000130471 0.000416085 42 1 0.000007190 -0.000173675 0.000116005 43 1 -0.000117156 0.000055931 0.000038263 44 1 0.000435932 0.000228741 -0.000166572 45 1 -0.000105323 -0.000081783 0.000120320 46 6 0.000056919 0.000096700 0.000095401 47 1 -0.000091939 -0.000228074 0.000083748 48 1 0.000010502 0.000000281 -0.000111498 49 6 -0.000089885 -0.000048979 0.000057089 50 6 -0.000273201 -0.000125074 0.000246755 51 1 0.000011649 0.000202419 0.000044197 52 1 0.000184336 -0.000099337 0.000005978 53 1 -0.000075801 -0.000041607 -0.000173572 54 6 -0.000256908 -0.000268532 0.000228725 55 1 0.000288076 0.000246619 -0.000195777 56 6 -0.000100215 -0.000036141 0.000084094 57 1 0.000006752 -0.000002736 -0.000017519 58 1 -0.000042019 -0.000028477 0.000017355 59 17 0.000050418 -0.000028866 -0.000105705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224113 RMS 0.000261802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Point Number: 193 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14282 NET REACTION COORDINATE UP TO THIS POINT = 28.11298 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.975070 0.054374 -0.211068 2 6 0 -2.572161 0.918294 -0.239550 3 6 0 -1.648120 0.117506 0.551645 4 6 0 -1.200305 -1.146135 -0.036461 5 6 0 -2.503241 -2.033225 0.001477 6 6 0 -3.644910 -1.353152 -0.727845 7 1 0 -2.285424 0.832391 -1.293415 8 1 0 -0.898989 -1.032719 -1.079489 9 1 0 -0.406901 -1.627991 0.536986 10 1 0 -2.238617 -2.983835 -0.467911 11 1 0 -2.762903 -2.256676 1.040096 12 1 0 -3.400864 -1.287465 -1.795815 13 6 0 -4.939076 0.729096 -1.190675 14 1 0 -4.484678 0.885754 -2.173043 15 1 0 -5.802545 0.069475 -1.322531 16 1 0 -5.315296 1.683698 -0.821437 17 6 0 -4.607992 0.025764 1.179573 18 1 0 -4.778442 1.033528 1.567313 19 1 0 -5.581886 -0.469430 1.110637 20 1 0 -4.021161 -0.528766 1.915678 21 6 0 -1.412529 0.318089 1.994197 22 1 0 -0.375921 0.657775 2.115867 23 1 0 -2.067369 1.051651 2.458798 24 1 0 -1.469469 -0.638339 2.524187 25 6 0 -2.701169 2.393596 0.123837 26 1 0 -3.620328 2.795196 -0.305284 27 1 0 -2.781496 2.539743 1.204305 28 6 0 -1.515258 3.195115 -0.444939 29 1 0 -1.518745 3.095822 -1.535152 30 1 0 -1.692813 4.255358 -0.230278 31 6 0 0.692223 2.087060 -0.659846 32 1 0 0.355629 1.808879 -1.660325 33 6 0 -0.167010 2.800349 0.100130 34 6 0 0.174369 3.347754 1.458268 35 1 0 -0.700345 3.377824 2.115275 36 1 0 0.966155 2.793017 1.964687 37 1 0 0.522043 4.383744 1.363374 38 6 0 2.117666 1.738835 -0.361499 39 1 0 2.365816 1.904946 0.690446 40 7 0 -6.475256 -3.367429 -0.701348 41 1 0 -6.619213 -3.604855 -1.677057 42 1 0 -6.268291 -4.237107 -0.220503 43 1 0 -7.371138 -3.048877 -0.346052 44 1 0 -4.551000 -1.971954 -0.652243 45 1 0 2.747026 2.435703 -0.931692 46 6 0 2.490256 0.299650 -0.754920 47 1 0 1.901532 -0.402082 -0.153251 48 1 0 2.205892 0.135912 -1.803846 49 6 0 3.957854 -0.014974 -0.591209 50 6 0 4.885905 0.684206 -1.543846 51 1 0 4.975050 1.750408 -1.307830 52 1 0 5.891993 0.265933 -1.540827 53 1 0 4.503403 0.616108 -2.567502 54 6 0 4.342833 -0.875934 0.363606 55 1 0 3.575720 -1.336981 0.982473 56 6 0 5.729456 -1.304174 0.684144 57 1 0 5.958771 -1.152847 1.739952 58 1 0 6.488117 -0.803054 0.087435 59 17 0 5.933487 -3.080075 0.398996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3282050 0.0978601 0.0818527 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2003.1925355148 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000043 -0.000025 0.000057 Rot= 1.000000 -0.000010 -0.000005 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97216476 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14284840D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97283746D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119850 -0.000128580 0.000157260 2 6 -0.000218530 -0.000114502 -0.000055956 3 6 0.000204578 0.000186916 -0.000083383 4 6 0.000188016 0.000082220 -0.000267302 5 6 0.000130056 0.000243699 -0.000226204 6 6 0.000831568 0.000566170 -0.000094429 7 1 0.000085966 -0.000024799 -0.000038361 8 1 -0.000025300 -0.000036418 0.000032468 9 1 -0.000077624 -0.000031810 -0.000012906 10 1 0.000058688 -0.000197936 -0.000096138 11 1 -0.000058405 -0.000051398 0.000204637 12 1 -0.000077942 -0.000120047 0.000073033 13 6 -0.000200665 -0.000642819 -0.000238012 14 1 -0.000096550 -0.000116432 0.000220536 15 1 0.000361554 0.000367562 -0.000061498 16 1 -0.000247314 0.000351212 0.000123680 17 6 -0.000700232 -0.000994700 0.000091296 18 1 -0.000015582 -0.000176034 -0.000075531 19 1 0.000904215 0.000731889 0.000051453 20 1 -0.000047459 0.000252467 -0.000034191 21 6 0.000076722 0.000296936 -0.000224689 22 1 0.000000172 -0.000016018 -0.000004618 23 1 0.000116033 -0.000052134 -0.000006580 24 1 -0.000024968 -0.000100259 0.000021751 25 6 -0.000104077 -0.000011592 -0.000072457 26 1 -0.000068126 0.000001349 -0.000046329 27 1 -0.000008629 -0.000010062 0.000114510 28 6 -0.000023235 0.000092200 -0.000069310 29 1 -0.000014443 -0.000008650 0.000027577 30 1 -0.000006859 -0.000004183 -0.000010025 31 6 -0.000280263 -0.000028850 0.000087575 32 1 0.000025177 0.000058002 0.000108186 33 6 0.000125853 -0.000167323 -0.000163788 34 6 -0.000061590 0.000545694 -0.000038601 35 1 0.000211764 -0.000107001 -0.000043997 36 1 -0.000041892 0.000020564 -0.000037026 37 1 -0.000258578 -0.000364833 0.000131979 38 6 -0.000107221 -0.000182844 0.000025389 39 1 -0.000012346 -0.000031578 -0.000000864 40 7 -0.000092783 -0.000002942 0.000676327 41 1 -0.000151774 -0.000014850 -0.000083320 42 1 -0.000190475 0.000384695 -0.000212333 43 1 0.000410282 -0.000209403 -0.000249358 44 1 -0.000230071 -0.000053451 0.000058044 45 1 -0.000060690 -0.000046829 0.000073875 46 6 -0.000326511 -0.000298224 0.000184262 47 1 0.000194451 0.000293896 -0.000229174 48 1 0.000028023 0.000065489 0.000102811 49 6 -0.000096970 -0.000044546 0.000100529 50 6 -0.000102080 0.000068030 0.000070200 51 1 0.000023370 -0.000084352 -0.000066041 52 1 -0.000013430 0.000006529 -0.000011055 53 1 0.000029019 -0.000005067 0.000034066 54 6 0.000158688 0.000147268 -0.000072192 55 1 -0.000252850 -0.000184310 0.000202498 56 6 -0.000049653 -0.000047961 0.000095139 57 1 0.000009349 0.000019401 -0.000010403 58 1 0.000023841 0.000011162 -0.000015034 59 17 0.000027882 -0.000080613 -0.000117975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994700 RMS 0.000217996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Point Number: 194 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14239 NET REACTION COORDINATE UP TO THIS POINT = 28.25537 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.973305 0.053673 -0.210379 2 6 0 -2.573271 0.918814 -0.241324 3 6 0 -1.645114 0.120206 0.548572 4 6 0 -1.196215 -1.142771 -0.040467 5 6 0 -2.497676 -2.031803 -0.002193 6 6 0 -3.640266 -1.351649 -0.728932 7 1 0 -2.287074 0.833519 -1.295530 8 1 0 -0.896134 -1.028557 -1.083720 9 1 0 -0.402030 -1.624094 0.531957 10 1 0 -2.231598 -2.981149 -0.474857 11 1 0 -2.755239 -2.258571 1.036854 12 1 0 -3.399779 -1.287317 -1.797416 13 6 0 -4.940899 0.726847 -1.187874 14 1 0 -4.488595 0.883845 -2.170509 15 1 0 -5.803223 0.067389 -1.318834 16 1 0 -5.319127 1.681584 -0.817307 17 6 0 -4.604415 0.021535 1.181134 18 1 0 -4.775134 1.028836 1.569376 19 1 0 -5.576969 -0.470613 1.113515 20 1 0 -4.015046 -0.530729 1.916684 21 6 0 -1.408687 0.320213 1.990986 22 1 0 -0.370226 0.653355 2.113408 23 1 0 -2.059479 1.056697 2.455919 24 1 0 -1.471242 -0.636276 2.520527 25 6 0 -2.703677 2.394179 0.121774 26 1 0 -3.622294 2.795033 -0.310259 27 1 0 -2.786729 2.540722 1.202425 28 6 0 -1.516709 3.196047 -0.445463 29 1 0 -1.519683 3.097299 -1.535668 30 1 0 -1.694157 4.256215 -0.230464 31 6 0 0.689674 2.085617 -0.658611 32 1 0 0.353265 1.808202 -1.658891 33 6 0 -0.168950 2.800189 0.100317 34 6 0 0.172598 3.348852 1.457689 35 1 0 -0.700422 3.376597 2.115326 36 1 0 0.965931 2.797022 1.963556 37 1 0 0.516078 4.384467 1.362648 38 6 0 2.114694 1.736372 -0.359503 39 1 0 2.361947 1.901407 0.692912 40 7 0 -6.474531 -3.363808 -0.698177 41 1 0 -6.626424 -3.594184 -1.675093 42 1 0 -6.265257 -4.236474 -0.225532 43 1 0 -7.367559 -3.048427 -0.335143 44 1 0 -4.546263 -1.971525 -0.651647 45 1 0 2.744526 2.433750 -0.928365 46 6 0 2.487753 0.297633 -0.753478 47 1 0 1.898979 -0.403099 -0.152483 48 1 0 2.204069 0.134432 -1.802508 49 6 0 3.955504 -0.016207 -0.588960 50 6 0 4.883424 0.683297 -1.541509 51 1 0 4.971436 1.749572 -1.306635 52 1 0 5.889900 0.266185 -1.537555 53 1 0 4.501715 0.613924 -2.565257 54 6 0 4.340966 -0.877059 0.365756 55 1 0 3.573596 -1.340366 0.984104 56 6 0 5.727831 -1.305041 0.685983 57 1 0 5.956673 -1.155206 1.742089 58 1 0 6.486388 -0.802468 0.090330 59 17 0 5.933312 -3.080474 0.398070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3285125 0.0979204 0.0818995 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2003.7190494617 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000010 0.000010 0.000033 Rot= 1.000000 -0.000013 -0.000002 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97219636 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14488392D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97407603D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048243 -0.000075810 0.000042428 2 6 0.000159562 0.000118217 0.000107004 3 6 0.000039902 0.000243873 -0.000212298 4 6 0.000193365 0.000206270 -0.000198739 5 6 0.000381700 -0.000131046 -0.000094886 6 6 -0.000356427 -0.000434301 0.000012490 7 1 0.000016375 -0.000003063 0.000012803 8 1 0.000000092 -0.000021890 0.000016583 9 1 0.000059647 -0.000044797 0.000042243 10 1 -0.000101251 0.000149338 0.000127923 11 1 -0.000011472 0.000077130 -0.000187354 12 1 0.000094417 0.000121698 -0.000100774 13 6 -0.000137587 0.000347166 0.000402380 14 1 0.000057816 0.000070653 -0.000104920 15 1 -0.000135675 -0.000198513 -0.000059723 16 1 0.000159923 -0.000318601 -0.000163733 17 6 0.000733280 0.000298309 0.000149508 18 1 0.000040306 0.000060641 0.000003769 19 1 -0.000422581 -0.000357882 -0.000054980 20 1 -0.000133963 -0.000005118 -0.000068604 21 6 0.000212550 0.000135912 -0.000201758 22 1 0.000062615 -0.000017119 0.000018898 23 1 -0.000025428 0.000069288 0.000026119 24 1 -0.000023008 -0.000077800 0.000020080 25 6 -0.000131568 0.000146590 -0.000062751 26 1 0.000165303 -0.000073793 0.000120900 27 1 0.000027296 -0.000040553 -0.000171533 28 6 -0.000144932 -0.000017204 0.000037154 29 1 0.000005662 -0.000023550 -0.000009414 30 1 0.000006646 -0.000009511 0.000013422 31 6 -0.000001006 -0.000195787 0.000043804 32 1 -0.000029564 -0.000077746 -0.000158890 33 6 -0.000199606 0.000129444 0.000033005 34 6 -0.000193967 -0.000211368 -0.000254850 35 1 -0.000392441 -0.000124033 0.000335642 36 1 0.000262460 -0.000201661 0.000079660 37 1 0.000130117 0.000627599 -0.000045845 38 6 -0.000088184 -0.000068565 0.000136068 39 1 -0.000016494 -0.000018856 -0.000058796 40 7 0.000061434 0.000239710 -0.000502368 41 1 0.000063648 0.000072222 0.000459711 42 1 0.000032944 -0.000255551 0.000089515 43 1 -0.000177983 0.000103135 0.000082578 44 1 0.000098606 0.000056585 0.000013747 45 1 -0.000016207 -0.000003192 0.000046985 46 6 -0.000018487 0.000107852 -0.000007102 47 1 -0.000060674 -0.000196042 0.000065183 48 1 0.000013873 0.000021680 0.000019339 49 6 -0.000108608 -0.000061924 0.000065651 50 6 -0.000108623 -0.000031927 0.000089570 51 1 0.000018994 0.000080421 -0.000007456 52 1 0.000030016 -0.000027137 -0.000009261 53 1 -0.000004516 -0.000022981 -0.000034315 54 6 -0.000228919 -0.000228331 0.000174509 55 1 0.000124778 0.000121174 -0.000089606 56 6 -0.000061075 -0.000036027 0.000093018 57 1 0.000016446 0.000010315 -0.000003520 58 1 0.000011493 0.000005337 -0.000008102 59 17 0.000000736 -0.000008883 -0.000110111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733280 RMS 0.000164743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Point Number: 195 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14262 NET REACTION COORDINATE UP TO THIS POINT = 28.39799 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.971811 0.052125 -0.209603 2 6 0 -2.572398 0.920653 -0.242970 3 6 0 -1.642412 0.123517 0.544958 4 6 0 -1.192265 -1.139064 -0.044871 5 6 0 -2.491985 -2.030498 -0.005649 6 6 0 -3.638162 -1.353159 -0.730150 7 1 0 -2.287987 0.836021 -1.297739 8 1 0 -0.892803 -1.024265 -1.088177 9 1 0 -0.396681 -1.619235 0.526954 10 1 0 -2.225844 -2.979391 -0.477454 11 1 0 -2.748475 -2.256665 1.033009 12 1 0 -3.398438 -1.285132 -1.798978 13 6 0 -4.943145 0.724134 -1.184602 14 1 0 -4.493443 0.881972 -2.168575 15 1 0 -5.805157 0.062267 -1.313358 16 1 0 -5.320708 1.677663 -0.813730 17 6 0 -4.599801 0.019216 1.183002 18 1 0 -4.771310 1.025702 1.572013 19 1 0 -5.572021 -0.477015 1.116323 20 1 0 -4.009553 -0.533295 1.917210 21 6 0 -1.405731 0.322098 1.987550 22 1 0 -0.364404 0.646389 2.111764 23 1 0 -2.051813 1.062848 2.452670 24 1 0 -1.476580 -0.634999 2.515883 25 6 0 -2.704492 2.395485 0.120553 26 1 0 -3.623305 2.795751 -0.309915 27 1 0 -2.786438 2.541260 1.200766 28 6 0 -1.518293 3.197379 -0.446610 29 1 0 -1.520567 3.098195 -1.536799 30 1 0 -1.695385 4.257635 -0.231821 31 6 0 0.686950 2.082995 -0.656915 32 1 0 0.350995 1.803534 -1.657319 33 6 0 -0.171252 2.800992 0.100317 34 6 0 0.169513 3.352089 1.457285 35 1 0 -0.702417 3.377187 2.117093 36 1 0 0.965933 2.803690 1.962655 37 1 0 0.509077 4.389869 1.359851 38 6 0 2.111824 1.733961 -0.356569 39 1 0 2.358123 1.898664 0.696094 40 7 0 -6.474833 -3.360895 -0.696141 41 1 0 -6.633125 -3.582040 -1.673286 42 1 0 -6.260130 -4.238619 -0.233319 43 1 0 -7.365954 -3.050182 -0.321988 44 1 0 -4.542785 -1.973831 -0.651672 45 1 0 2.742102 2.432173 -0.924370 46 6 0 2.485767 0.295695 -0.751367 47 1 0 1.897490 -0.407050 -0.150947 48 1 0 2.202169 0.133035 -1.800439 49 6 0 3.953541 -0.017894 -0.587093 50 6 0 4.881410 0.682388 -1.539262 51 1 0 4.970913 1.748163 -1.302245 52 1 0 5.887250 0.264013 -1.537049 53 1 0 4.498979 0.615644 -2.562858 54 6 0 4.339047 -0.879080 0.367328 55 1 0 3.572124 -1.341669 0.985745 56 6 0 5.726270 -1.306141 0.687476 57 1 0 5.954819 -1.157367 1.743801 58 1 0 6.484442 -0.801945 0.092609 59 17 0 5.933545 -3.080879 0.397082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3287031 0.0979726 0.0819325 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2004.0820076750 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000022 -0.000004 0.000077 Rot= 1.000000 -0.000012 -0.000003 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97222374 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14562025D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97663766D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084008 -0.000060848 -0.000145814 2 6 -0.000317997 -0.000065810 -0.000229869 3 6 0.000280871 0.000090937 -0.000107697 4 6 0.000052332 0.000081577 -0.000149671 5 6 0.000104608 0.000299787 -0.000253008 6 6 0.000547143 0.000541459 -0.000045845 7 1 -0.000035414 -0.000029330 0.000013215 8 1 0.000002654 0.000008670 -0.000022531 9 1 -0.000050187 0.000008759 -0.000021782 10 1 0.000097167 -0.000234971 -0.000124035 11 1 -0.000042887 -0.000085002 0.000315513 12 1 -0.000083982 -0.000101591 0.000103741 13 6 -0.000000718 -0.000600216 -0.000041128 14 1 -0.000009944 -0.000017448 0.000014563 15 1 0.000323752 0.000241571 0.000011939 16 1 -0.000195459 0.000310597 0.000145239 17 6 -0.000197752 -0.000605749 -0.000042389 18 1 -0.000105779 0.000202696 0.000057419 19 1 0.000301051 0.000296495 0.000037092 20 1 0.000115366 -0.000004979 0.000058162 21 6 0.000401688 0.000050652 0.000027648 22 1 -0.000162842 -0.000091096 0.000011439 23 1 0.000062946 -0.000069224 -0.000042647 24 1 -0.000000993 0.000154247 -0.000020807 25 6 -0.000004723 -0.000143102 -0.000101229 26 1 -0.000205299 0.000062851 -0.000117909 27 1 -0.000028412 0.000026073 0.000226331 28 6 0.000054522 0.000081535 -0.000098786 29 1 -0.000009219 0.000003889 0.000003685 30 1 -0.000002799 -0.000016150 -0.000003246 31 6 -0.000289201 0.000093264 0.000135673 32 1 0.000013652 0.000071215 0.000162103 33 6 0.000025628 -0.000094569 -0.000026552 34 6 0.000151765 0.000175527 -0.000335617 35 1 -0.000265481 -0.000116178 0.000068134 36 1 0.000126702 -0.000065570 -0.000032221 37 1 -0.000068304 -0.000002059 0.000085610 38 6 -0.000049414 -0.000075805 0.000083603 39 1 -0.000020372 -0.000044158 -0.000031586 40 7 -0.000183488 -0.000101437 0.000950071 41 1 -0.000182280 -0.000035722 -0.000237333 42 1 -0.000165596 0.000485182 -0.000258503 43 1 0.000510012 -0.000193305 -0.000325811 44 1 -0.000127519 -0.000140017 -0.000006988 45 1 -0.000104549 -0.000103774 0.000090597 46 6 -0.000229480 -0.000234604 0.000225428 47 1 0.000120834 0.000187891 -0.000149225 48 1 0.000010420 0.000025291 -0.000028134 49 6 -0.000075574 -0.000020961 0.000036979 50 6 -0.000162439 0.000028661 0.000147876 51 1 0.000020401 0.000025576 -0.000018396 52 1 0.000105514 -0.000046555 0.000001442 53 1 -0.000042382 -0.000037342 -0.000048661 54 6 0.000104814 0.000057078 -0.000003695 55 1 -0.000126302 -0.000100623 0.000104026 56 6 -0.000068139 -0.000021414 0.000046832 57 1 -0.000001233 0.000003054 -0.000005493 58 1 -0.000013075 -0.000013219 0.000011389 59 17 0.000011383 -0.000041707 -0.000099138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950071 RMS 0.000179741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Point Number: 196 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14628 NET REACTION COORDINATE UP TO THIS POINT = 28.54428 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.970687 0.051155 -0.209292 2 6 0 -2.574164 0.920890 -0.244800 3 6 0 -1.638833 0.126362 0.541870 4 6 0 -1.188670 -1.135589 -0.048991 5 6 0 -2.486680 -2.029293 -0.008639 6 6 0 -3.634612 -1.352490 -0.730552 7 1 0 -2.291595 0.836426 -1.300030 8 1 0 -0.891181 -1.019624 -1.092897 9 1 0 -0.391338 -1.614971 0.520964 10 1 0 -2.218522 -2.976913 -0.484009 11 1 0 -2.740300 -2.259349 1.030939 12 1 0 -3.397502 -1.284967 -1.799708 13 6 0 -4.943908 0.722011 -1.182031 14 1 0 -4.496335 0.881829 -2.166894 15 1 0 -5.804596 0.060020 -1.310167 16 1 0 -5.323752 1.675175 -0.808571 17 6 0 -4.596411 0.015329 1.184451 18 1 0 -4.772208 1.021831 1.574488 19 1 0 -5.566730 -0.483291 1.119898 20 1 0 -4.001676 -0.534624 1.917493 21 6 0 -1.399308 0.324785 1.984540 22 1 0 -0.356790 0.642307 2.109321 23 1 0 -2.041808 1.068740 2.449072 24 1 0 -1.475994 -0.631028 2.513520 25 6 0 -2.707141 2.395781 0.118176 26 1 0 -3.625501 2.795589 -0.315308 27 1 0 -2.791972 2.542139 1.198711 28 6 0 -1.519828 3.198267 -0.447378 29 1 0 -1.521221 3.099712 -1.537643 30 1 0 -1.697245 4.258306 -0.232082 31 6 0 0.684397 2.081961 -0.655214 32 1 0 0.348749 1.802641 -1.655328 33 6 0 -0.173410 2.801496 0.100530 34 6 0 0.167895 3.352830 1.456544 35 1 0 -0.705359 3.376953 2.115461 36 1 0 0.965174 2.805108 1.961460 37 1 0 0.506144 4.390736 1.359527 38 6 0 2.108643 1.731280 -0.353393 39 1 0 2.353491 1.893538 0.700020 40 7 0 -6.474275 -3.357372 -0.693388 41 1 0 -6.642209 -3.572153 -1.671747 42 1 0 -6.259930 -4.238179 -0.239286 43 1 0 -7.360750 -3.045707 -0.313067 44 1 0 -4.537772 -1.976929 -0.651048 45 1 0 2.739883 2.430067 -0.918737 46 6 0 2.483287 0.293744 -0.750268 47 1 0 1.894767 -0.409368 -0.151778 48 1 0 2.201214 0.132955 -1.800209 49 6 0 3.951304 -0.018947 -0.585130 50 6 0 4.879139 0.681845 -1.536985 51 1 0 4.969175 1.747641 -1.299941 52 1 0 5.885190 0.262978 -1.535274 53 1 0 4.495899 0.614969 -2.560482 54 6 0 4.337111 -0.880414 0.368990 55 1 0 3.569891 -1.345323 0.986514 56 6 0 5.724457 -1.307019 0.689188 57 1 0 5.952228 -1.159721 1.745887 58 1 0 6.482637 -0.801464 0.095621 59 17 0 5.933230 -3.081208 0.396323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3289942 0.0980329 0.0819784 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2004.5506996589 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.74D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000018 -0.000011 0.000013 Rot= 1.000000 -0.000019 -0.000001 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97224977 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14682031D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97714711D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206029 -0.000028647 0.000216965 2 6 0.000303708 -0.000033450 0.000244507 3 6 -0.000008473 0.000237443 -0.000168615 4 6 0.000297784 0.000108834 -0.000202633 5 6 0.000362683 -0.000202509 -0.000036769 6 6 -0.000273103 -0.000604174 0.000016307 7 1 0.000080594 0.000003338 -0.000005932 8 1 -0.000022691 -0.000040658 0.000061374 9 1 -0.000012183 -0.000000171 -0.000012376 10 1 -0.000140220 0.000249774 0.000174295 11 1 0.000035135 0.000138407 -0.000340379 12 1 0.000040306 0.000024363 -0.000052840 13 6 -0.000251048 0.000565995 0.000094559 14 1 -0.000027656 0.000020634 0.000176899 15 1 -0.000194973 -0.000233228 -0.000082337 16 1 0.000191755 -0.000400028 -0.000226416 17 6 0.000150540 0.000284691 0.000347210 18 1 0.000169896 -0.000372080 -0.000192636 19 1 -0.000027328 -0.000084229 -0.000028701 20 1 -0.000121787 0.000094575 -0.000076136 21 6 -0.000089584 0.000255079 -0.000387281 22 1 0.000225555 0.000055110 0.000004577 23 1 0.000038375 0.000030448 0.000047357 24 1 -0.000058156 -0.000201332 0.000035534 25 6 -0.000202282 0.000147415 -0.000066476 26 1 0.000156039 -0.000055479 0.000110304 27 1 0.000018315 -0.000028028 -0.000169836 28 6 -0.000162637 -0.000005569 -0.000000706 29 1 -0.000002896 -0.000013249 0.000026889 30 1 -0.000004749 0.000009878 0.000000835 31 6 -0.000019682 -0.000208699 0.000014894 32 1 -0.000012689 -0.000041320 -0.000094490 33 6 -0.000081675 -0.000008183 -0.000043125 34 6 -0.000327579 0.000085108 0.000097912 35 1 0.000132908 -0.000097614 0.000074027 36 1 -0.000020266 -0.000039217 0.000011528 37 1 -0.000014924 0.000194448 0.000016789 38 6 -0.000147471 -0.000151137 0.000163139 39 1 -0.000019620 -0.000011416 -0.000058128 40 7 0.000292437 0.000250929 -0.001498898 41 1 0.000234698 0.000212100 0.000784204 42 1 0.000023643 -0.000489728 0.000391330 43 1 -0.000569996 0.000172200 0.000453417 44 1 0.000224869 0.000368471 -0.000037239 45 1 0.000031534 0.000064074 0.000006635 46 6 -0.000006408 0.000089305 -0.000089086 47 1 -0.000045565 -0.000145636 0.000047230 48 1 -0.000000419 0.000010858 0.000093168 49 6 -0.000103001 -0.000078962 0.000111770 50 6 -0.000014089 -0.000063635 0.000040081 51 1 -0.000011048 -0.000025335 -0.000024538 52 1 -0.000132167 0.000053503 -0.000008495 53 1 0.000061055 0.000012915 0.000048252 54 6 -0.000264257 -0.000190952 0.000150944 55 1 0.000180498 0.000153820 -0.000132993 56 6 -0.000084946 -0.000044411 0.000104019 57 1 0.000004725 0.000008547 -0.000007974 58 1 0.000014725 0.000019615 -0.000018520 59 17 -0.000002239 -0.000022802 -0.000103397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498898 RMS 0.000212884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Point Number: 197 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14542 NET REACTION COORDINATE UP TO THIS POINT = 28.68969 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.968237 0.050565 -0.208596 2 6 0 -2.572878 0.921976 -0.245960 3 6 0 -1.636183 0.128961 0.538835 4 6 0 -1.184892 -1.132568 -0.053159 5 6 0 -2.481508 -2.027855 -0.011528 6 6 0 -3.631819 -1.353171 -0.731556 7 1 0 -2.291327 0.837987 -1.301531 8 1 0 -0.888718 -1.015585 -1.097265 9 1 0 -0.386076 -1.610972 0.515279 10 1 0 -2.214007 -2.975220 -0.485241 11 1 0 -2.733862 -2.255846 1.027537 12 1 0 -3.396556 -1.284927 -1.801112 13 6 0 -4.945963 0.719882 -1.179479 14 1 0 -4.500406 0.879261 -2.164619 15 1 0 -5.806262 0.055134 -1.305310 16 1 0 -5.324977 1.671844 -0.806479 17 6 0 -4.591980 0.013339 1.186296 18 1 0 -4.766160 1.018611 1.575476 19 1 0 -5.561566 -0.486754 1.122987 20 1 0 -3.995735 -0.535831 1.918328 21 6 0 -1.396484 0.326007 1.981257 22 1 0 -0.349556 0.631591 2.107217 23 1 0 -2.031536 1.076048 2.446343 24 1 0 -1.484011 -0.630345 2.509211 25 6 0 -2.708836 2.396755 0.116091 26 1 0 -3.626665 2.795276 -0.319311 27 1 0 -2.795812 2.543977 1.196161 28 6 0 -1.521256 3.199374 -0.448245 29 1 0 -1.521818 3.101195 -1.538500 30 1 0 -1.698325 4.259481 -0.232821 31 6 0 0.681928 2.080020 -0.653930 32 1 0 0.346672 1.800693 -1.654256 33 6 0 -0.175508 2.801492 0.100725 34 6 0 0.164773 3.354309 1.456593 35 1 0 -0.705204 3.370508 2.118389 36 1 0 0.967380 2.812927 1.958939 37 1 0 0.494051 4.394828 1.359383 38 6 0 2.105820 1.729012 -0.350986 39 1 0 2.349443 1.890267 0.702778 40 7 0 -6.474831 -3.354060 -0.691340 41 1 0 -6.646691 -3.556407 -1.669315 42 1 0 -6.250207 -4.239725 -0.247443 43 1 0 -7.361626 -3.053821 -0.295417 44 1 0 -4.534971 -1.974617 -0.651020 45 1 0 2.737714 2.428925 -0.914678 46 6 0 2.481241 0.292180 -0.748534 47 1 0 1.893439 -0.412632 -0.150313 48 1 0 2.198507 0.131362 -1.797885 49 6 0 3.949251 -0.020311 -0.583666 50 6 0 4.877016 0.680864 -1.535185 51 1 0 4.968206 1.745960 -1.296572 52 1 0 5.881957 0.261040 -1.534517 53 1 0 4.493745 0.616246 -2.558390 54 6 0 4.335187 -0.881884 0.370270 55 1 0 3.568559 -1.345438 0.988034 56 6 0 5.722673 -1.307839 0.690683 57 1 0 5.949624 -1.161645 1.747711 58 1 0 6.480699 -0.800689 0.098178 59 17 0 5.933369 -3.081450 0.395643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3292437 0.0980872 0.0820191 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2005.0256007481 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000031 -0.000011 0.000079 Rot= 1.000000 -0.000007 -0.000005 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97226853 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14806201D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97923656D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163459 -0.000296281 -0.000100949 2 6 -0.000363132 0.000227776 -0.000273003 3 6 0.000310249 0.000078730 -0.000093241 4 6 0.000049252 0.000187285 -0.000294089 5 6 0.000132226 0.000392168 -0.000240213 6 6 0.000438717 0.000621981 -0.000048681 7 1 0.000014650 0.000000209 -0.000026351 8 1 0.000003879 -0.000019272 0.000026516 9 1 0.000011963 -0.000034946 0.000068405 10 1 0.000116540 -0.000331558 -0.000171410 11 1 -0.000104048 -0.000147673 0.000427909 12 1 0.000027034 0.000064146 -0.000040629 13 6 0.000013989 -0.000851305 0.000231589 14 1 0.000080903 0.000078684 -0.000252569 15 1 0.000360720 0.000266403 0.000036591 16 1 -0.000244799 0.000382863 0.000151508 17 6 0.000531170 -0.000547798 -0.000253863 18 1 -0.000210073 0.000575693 0.000265510 19 1 -0.000077685 0.000015241 -0.000015752 20 1 -0.000008895 -0.000018663 0.000006115 21 6 0.000653110 0.000041805 0.000098934 22 1 -0.000386424 -0.000153277 0.000008591 23 1 0.000036279 -0.000059131 -0.000056487 24 1 0.000013780 0.000223257 -0.000059828 25 6 -0.000021517 0.000074242 -0.000072009 26 1 0.000073859 -0.000060351 0.000054852 27 1 0.000038808 -0.000039852 -0.000045107 28 6 -0.000061922 0.000056597 0.000001234 29 1 -0.000004461 -0.000028271 -0.000003126 30 1 0.000003412 -0.000029473 0.000009155 31 6 -0.000080838 -0.000062783 0.000086873 32 1 0.000001694 -0.000037654 -0.000037031 33 6 -0.000170853 0.000084639 0.000058554 34 6 0.000113376 -0.000054388 -0.000379776 35 1 -0.000520530 -0.000048182 0.000334122 36 1 0.000221752 -0.000182418 0.000058398 37 1 0.000038589 0.000331023 -0.000010332 38 6 -0.000069985 -0.000032559 0.000158958 39 1 -0.000011511 0.000003355 -0.000004215 40 7 -0.000806252 -0.000036706 0.002681617 41 1 -0.000475673 -0.000254057 -0.000899870 42 1 -0.000187779 0.000872574 -0.000639270 43 1 0.001446229 -0.000434060 -0.001023550 44 1 -0.000346162 -0.000478581 0.000122833 45 1 -0.000049644 -0.000061223 0.000039012 46 6 -0.000190697 -0.000307611 0.000256692 47 1 0.000084118 0.000171507 -0.000087915 48 1 0.000016380 0.000002571 -0.000175533 49 6 -0.000093673 -0.000051079 0.000034661 50 6 -0.000256525 -0.000007455 0.000191146 51 1 0.000014696 0.000136611 0.000022411 52 1 0.000290876 -0.000095915 -0.000003639 53 1 -0.000080163 -0.000037676 -0.000168176 54 6 0.000116420 0.000115144 -0.000069965 55 1 -0.000210790 -0.000164169 0.000161596 56 6 -0.000057576 -0.000019841 0.000061215 57 1 0.000010041 0.000007125 -0.000013493 58 1 0.000001545 -0.000011585 0.000005911 59 17 -0.000011191 -0.000015838 -0.000100840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681617 RMS 0.000338444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Point Number: 198 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14443 NET REACTION COORDINATE UP TO THIS POINT = 28.83412 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.967829 0.048851 -0.208178 2 6 0 -2.573944 0.923255 -0.248131 3 6 0 -1.633371 0.131971 0.535179 4 6 0 -1.181845 -1.129316 -0.057275 5 6 0 -2.476755 -2.026801 -0.014547 6 6 0 -3.629502 -1.353296 -0.732146 7 1 0 -2.293625 0.840141 -1.304337 8 1 0 -0.886394 -1.012168 -1.101497 9 1 0 -0.381603 -1.606382 0.510705 10 1 0 -2.207353 -2.973335 -0.491204 11 1 0 -2.726611 -2.258193 1.025542 12 1 0 -3.395841 -1.283095 -1.802124 13 6 0 -4.947408 0.717176 -1.176771 14 1 0 -4.504107 0.879425 -2.163512 15 1 0 -5.806572 0.051948 -1.301284 16 1 0 -5.328924 1.669150 -0.801891 17 6 0 -4.587806 0.010751 1.187671 18 1 0 -4.766587 1.016411 1.578526 19 1 0 -5.556067 -0.493733 1.126638 20 1 0 -3.988276 -0.536767 1.918507 21 6 0 -1.392333 0.327930 1.977857 22 1 0 -0.343297 0.623184 2.105776 23 1 0 -2.021854 1.083127 2.441965 24 1 0 -1.489472 -0.627589 2.505403 25 6 0 -2.709501 2.397569 0.114887 26 1 0 -3.627461 2.796083 -0.318831 27 1 0 -2.795077 2.543519 1.194708 28 6 0 -1.522400 3.200237 -0.449265 29 1 0 -1.522323 3.101383 -1.539458 30 1 0 -1.699614 4.260332 -0.234253 31 6 0 0.679958 2.078031 -0.651881 32 1 0 0.345076 1.796386 -1.652033 33 6 0 -0.177338 2.802275 0.101035 34 6 0 0.162060 3.357699 1.456296 35 1 0 -0.707541 3.370066 2.120333 36 1 0 0.968468 2.820731 1.957896 37 1 0 0.484721 4.400549 1.357087 38 6 0 2.103476 1.726466 -0.347600 39 1 0 2.345477 1.885709 0.706953 40 7 0 -6.474087 -3.351883 -0.688086 41 1 0 -6.658025 -3.547209 -1.669065 42 1 0 -6.252086 -4.240966 -0.254847 43 1 0 -7.353650 -3.047810 -0.289111 44 1 0 -4.530719 -1.980234 -0.649654 45 1 0 2.736158 2.427374 -0.909141 46 6 0 2.479440 0.290059 -0.747883 47 1 0 1.891055 -0.415350 -0.151652 48 1 0 2.198400 0.131685 -1.798631 49 6 0 3.947472 -0.021904 -0.582311 50 6 0 4.875514 0.680723 -1.532865 51 1 0 4.969197 1.745126 -1.289676 52 1 0 5.880269 0.258727 -1.535632 53 1 0 4.490350 0.621088 -2.556079 54 6 0 4.333448 -0.883395 0.371592 55 1 0 3.566354 -1.349033 0.988494 56 6 0 5.721061 -1.308784 0.692224 57 1 0 5.947197 -1.163898 1.749609 58 1 0 6.479089 -0.800273 0.100939 59 17 0 5.933029 -3.081867 0.394889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3294113 0.0981402 0.0820523 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2005.3438173807 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000007 0.000022 0.000028 Rot= 1.000000 -0.000025 0.000001 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97229290 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14879475D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98075807D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289914 0.000290901 -0.000012499 2 6 0.000148582 -0.000129965 -0.000117239 3 6 0.000100871 0.000126553 -0.000201326 4 6 0.000275650 0.000134438 -0.000077654 5 6 0.000358914 -0.000189545 -0.000070478 6 6 -0.000087829 -0.000474459 0.000036290 7 1 -0.000054953 -0.000042162 0.000101930 8 1 -0.000020705 -0.000009259 -0.000030961 9 1 -0.000080049 -0.000010920 -0.000035746 10 1 -0.000133929 0.000209456 0.000142038 11 1 0.000003595 0.000078820 -0.000280224 12 1 -0.000048336 -0.000076751 0.000086067 13 6 -0.000204921 0.000503898 -0.000032954 14 1 -0.000125354 -0.000096783 0.000334247 15 1 -0.000007586 -0.000075966 -0.000115980 16 1 0.000207514 -0.000429547 -0.000140934 17 6 -0.000305333 -0.000109271 0.000433354 18 1 0.000112328 -0.000413744 -0.000226733 19 1 0.000276157 0.000232108 0.000016067 20 1 -0.000059653 0.000117394 -0.000045453 21 6 0.000353348 0.000174547 -0.000117859 22 1 -0.000109317 -0.000054066 0.000008507 23 1 0.000049234 -0.000095652 0.000016099 24 1 -0.000024781 0.000085107 0.000000354 25 6 -0.000063691 -0.000151769 -0.000154407 26 1 -0.000246866 0.000112924 -0.000119163 27 1 -0.000045503 0.000039373 0.000280181 28 6 0.000007894 0.000035936 -0.000110482 29 1 0.000007337 0.000005764 -0.000006578 30 1 0.000007525 -0.000001461 0.000001527 31 6 -0.000276959 0.000006619 0.000129821 32 1 0.000023384 0.000104257 0.000157378 33 6 -0.000011835 -0.000047270 0.000036786 34 6 -0.000134372 0.000044209 -0.000149562 35 1 -0.000040187 -0.000096073 -0.000105300 36 1 0.000068291 -0.000015529 -0.000040142 37 1 0.000046942 0.000042673 0.000066058 38 6 -0.000088364 -0.000194035 0.000115442 39 1 0.000012202 -0.000038194 -0.000077357 40 7 0.000819225 0.000104012 -0.003249548 41 1 0.000574918 0.000307533 0.001938251 42 1 -0.000002172 -0.000689073 0.000428748 43 1 -0.001411574 0.000416795 0.001011491 44 1 0.000270817 0.000405584 -0.000118771 45 1 -0.000043320 -0.000040013 0.000051148 46 6 -0.000113404 0.000074693 -0.000098070 47 1 0.000010311 -0.000034221 -0.000020467 48 1 0.000017206 0.000031803 0.000197069 49 6 -0.000052296 -0.000011107 -0.000022910 50 6 -0.000030667 0.000154056 0.000138247 51 1 0.000019315 -0.000182804 -0.000104880 52 1 -0.000130746 0.000050350 0.000030069 53 1 0.000018629 -0.000023302 0.000091782 54 6 -0.000188457 -0.000219584 0.000151328 55 1 0.000125666 0.000093863 -0.000089401 56 6 -0.000086272 -0.000033167 0.000101519 57 1 0.000018451 0.000007929 -0.000016009 58 1 0.000009106 0.000001375 -0.000013058 59 17 -0.000003894 -0.000007274 -0.000099655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249548 RMS 0.000360362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Point Number: 199 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14087 NET REACTION COORDINATE UP TO THIS POINT = 28.97498 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.966053 0.048433 -0.207285 2 6 0 -2.574354 0.923274 -0.249270 3 6 0 -1.630268 0.134278 0.532723 4 6 0 -1.178393 -1.126514 -0.060700 5 6 0 -2.471670 -2.026316 -0.017251 6 6 0 -3.626899 -1.353817 -0.732021 7 1 0 -2.296597 0.839970 -1.305767 8 1 0 -0.885172 -1.007812 -1.105665 9 1 0 -0.376314 -1.602856 0.504818 10 1 0 -2.201286 -2.970998 -0.496619 11 1 0 -2.719532 -2.260458 1.022305 12 1 0 -3.395054 -1.283268 -1.802230 13 6 0 -4.948662 0.714974 -1.174406 14 1 0 -4.507145 0.876375 -2.160822 15 1 0 -5.806866 0.048403 -1.298328 16 1 0 -5.329358 1.665074 -0.798345 17 6 0 -4.584868 0.007908 1.189776 18 1 0 -4.764584 1.012561 1.580109 19 1 0 -5.551330 -0.497806 1.130421 20 1 0 -3.982030 -0.536945 1.919687 21 6 0 -1.386088 0.330422 1.975191 22 1 0 -0.334082 0.613655 2.103451 23 1 0 -2.008438 1.091654 2.438796 24 1 0 -1.493587 -0.623367 2.503694 25 6 0 -2.711895 2.397738 0.112748 26 1 0 -3.629501 2.795952 -0.324185 27 1 0 -2.800661 2.544755 1.192958 28 6 0 -1.523756 3.200685 -0.450343 29 1 0 -1.522669 3.101676 -1.540553 30 1 0 -1.701291 4.260804 -0.235708 31 6 0 0.677718 2.076925 -0.650388 32 1 0 0.342851 1.795561 -1.650083 33 6 0 -0.179224 2.802754 0.101090 34 6 0 0.159850 3.358557 1.455430 35 1 0 -0.709975 3.364868 2.119443 36 1 0 0.970218 2.825887 1.955162 37 1 0 0.476319 4.403509 1.357032 38 6 0 2.100701 1.723840 -0.344970 39 1 0 2.341144 1.879940 0.710452 40 7 0 -6.475818 -3.347384 -0.687761 41 1 0 -6.664920 -3.534429 -1.663975 42 1 0 -6.247518 -4.241928 -0.264289 43 1 0 -7.355262 -3.049883 -0.272001 44 1 0 -4.527313 -1.979685 -0.649418 45 1 0 2.734583 2.425980 -0.903425 46 6 0 2.477386 0.288616 -0.747025 47 1 0 1.889434 -0.417985 -0.151826 48 1 0 2.196281 0.130860 -1.797211 49 6 0 3.945634 -0.022714 -0.581068 50 6 0 4.873702 0.680698 -1.530752 51 1 0 4.969841 1.743996 -1.286451 52 1 0 5.877305 0.256848 -1.534738 53 1 0 4.487165 0.623035 -2.553264 54 6 0 4.331558 -0.885168 0.372185 55 1 0 3.564453 -1.352516 0.987765 56 6 0 5.719425 -1.309415 0.693648 57 1 0 5.944271 -1.165656 1.751475 58 1 0 6.477601 -0.799412 0.103868 59 17 0 5.933160 -3.081899 0.394629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3296908 0.0981835 0.0820877 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2005.7549690285 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000012 -0.000047 0.000056 Rot= 1.000000 -0.000006 -0.000008 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97231079 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15094018D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98098249D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089996 -0.000398014 0.000154369 2 6 -0.000057656 0.000136021 0.000183415 3 6 0.000228244 0.000152828 -0.000100891 4 6 0.000154784 0.000192225 -0.000382646 5 6 0.000254636 -0.000046796 -0.000261621 6 6 0.000409197 0.000172304 -0.000059797 7 1 0.000152163 -0.000011731 -0.000091574 8 1 -0.000034480 -0.000063588 0.000129489 9 1 0.000007400 -0.000055256 0.000081121 10 1 -0.000111800 0.000084863 0.000129915 11 1 -0.000003802 0.000064695 -0.000029684 12 1 0.000000127 0.000002308 -0.000031186 13 6 0.000053956 -0.000549458 0.000375394 14 1 0.000166834 0.000180459 -0.000337632 15 1 -0.000026793 -0.000065854 0.000028099 16 1 -0.000238352 0.000433914 0.000033123 17 6 0.000665296 0.000040003 -0.000020782 18 1 -0.000037903 0.000180671 0.000040300 19 1 -0.000272009 -0.000175918 -0.000058613 20 1 -0.000088895 -0.000029882 0.000001653 21 6 0.000168570 0.000222890 -0.000312549 22 1 -0.000023183 0.000007388 -0.000006396 23 1 0.000040016 -0.000039767 0.000029628 24 1 -0.000051485 -0.000084585 0.000012262 25 6 -0.000233221 0.000209869 -0.000091543 26 1 0.000231706 -0.000140146 0.000142435 27 1 0.000047367 -0.000034359 -0.000226215 28 6 -0.000176927 0.000032522 0.000001317 29 1 -0.000012761 -0.000012781 0.000025916 30 1 0.000013486 -0.000010873 0.000008158 31 6 -0.000055306 -0.000164893 0.000120888 32 1 -0.000003209 -0.000037406 -0.000164216 33 6 -0.000088105 -0.000040104 -0.000050705 34 6 -0.000296768 0.000231229 0.000111024 35 1 0.000159433 -0.000003765 0.000051468 36 1 -0.000036319 -0.000050899 0.000002398 37 1 -0.000018554 -0.000022924 0.000044941 38 6 -0.000129994 -0.000057126 0.000313631 39 1 -0.000000488 0.000052205 -0.000098552 40 7 -0.000998328 0.000163056 0.003930532 41 1 -0.000803580 -0.000190886 -0.002391873 42 1 -0.000214523 0.000895949 -0.000181182 43 1 0.001994381 -0.000732459 -0.001233308 44 1 -0.000236436 -0.000143802 0.000071023 45 1 -0.000009176 -0.000000969 0.000006077 46 6 -0.000048719 -0.000134482 0.000160972 47 1 0.000003567 -0.000028818 0.000024705 48 1 0.000002197 0.000009260 -0.000203380 49 6 -0.000153936 -0.000121479 0.000148515 50 6 -0.000134893 -0.000130945 0.000166996 51 1 -0.000015293 0.000195346 0.000028324 52 1 0.000092226 -0.000032650 -0.000040309 53 1 0.000030819 -0.000019211 -0.000102494 54 6 -0.000174482 -0.000088857 0.000052023 55 1 0.000119257 0.000118174 -0.000076766 56 6 -0.000162366 -0.000053581 0.000119242 57 1 0.000012832 0.000029944 -0.000025701 58 1 0.000010148 0.000007754 -0.000032519 59 17 0.000021098 -0.000041613 -0.000117217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930532 RMS 0.000435834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Point Number: 200 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14174 NET REACTION COORDINATE UP TO THIS POINT = 29.11673 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.964649 0.047206 -0.207260 2 6 0 -2.573649 0.924291 -0.250449 3 6 0 -1.627764 0.136461 0.529964 4 6 0 -1.175687 -1.124094 -0.064586 5 6 0 -2.467965 -2.024734 -0.019794 6 6 0 -3.624529 -1.354033 -0.733284 7 1 0 -2.295706 0.841179 -1.307272 8 1 0 -0.883378 -1.004477 -1.109524 9 1 0 -0.372100 -1.599591 0.499735 10 1 0 -2.198659 -2.969896 -0.496162 11 1 0 -2.714013 -2.255704 1.019942 12 1 0 -3.395480 -1.284092 -1.804038 13 6 0 -4.950153 0.713167 -1.171894 14 1 0 -4.510744 0.878437 -2.160133 15 1 0 -5.807422 0.043235 -1.293087 16 1 0 -5.334393 1.663613 -0.794969 17 6 0 -4.580673 0.006349 1.190700 18 1 0 -4.762300 1.010739 1.580811 19 1 0 -5.545990 -0.503822 1.133479 20 1 0 -3.975754 -0.536895 1.920184 21 6 0 -1.383108 0.331325 1.972140 22 1 0 -0.326142 0.598394 2.101311 23 1 0 -1.994856 1.101234 2.435546 24 1 0 -1.505234 -0.621573 2.500530 25 6 0 -2.713680 2.398739 0.110128 26 1 0 -3.630353 2.794574 -0.330456 27 1 0 -2.806245 2.547361 1.189642 28 6 0 -1.524801 3.201748 -0.451098 29 1 0 -1.522696 3.103201 -1.541371 30 1 0 -1.701993 4.261908 -0.236433 31 6 0 0.676057 2.075719 -0.648891 32 1 0 0.342150 1.794771 -1.649240 33 6 0 -0.180915 2.802756 0.101534 34 6 0 0.157351 3.360030 1.455665 35 1 0 -0.708582 3.355986 2.123370 36 1 0 0.974840 2.835275 1.951255 37 1 0 0.461675 4.408159 1.357866 38 6 0 2.098530 1.721894 -0.341664 39 1 0 2.337211 1.875988 0.714223 40 7 0 -6.475605 -3.345989 -0.683571 41 1 0 -6.677969 -3.517427 -1.668342 42 1 0 -6.243228 -4.243497 -0.273106 43 1 0 -7.348106 -3.053202 -0.260619 44 1 0 -4.524851 -1.980768 -0.648264 45 1 0 2.733469 2.424780 -0.897592 46 6 0 2.475912 0.287322 -0.746340 47 1 0 1.887622 -0.421851 -0.153438 48 1 0 2.196069 0.132117 -1.797885 49 6 0 3.944064 -0.023814 -0.580059 50 6 0 4.872492 0.680469 -1.528764 51 1 0 4.969961 1.743299 -1.281317 52 1 0 5.875307 0.254980 -1.534737 53 1 0 4.485498 0.626188 -2.551298 54 6 0 4.329862 -0.886371 0.372983 55 1 0 3.562944 -1.352621 0.988383 56 6 0 5.717552 -1.310276 0.694942 57 1 0 5.941388 -1.167258 1.753055 58 1 0 6.475648 -0.798879 0.106216 59 17 0 5.933035 -3.082330 0.394105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3298620 0.0982307 0.0821191 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2006.0896814157 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000016 0.000043 -0.000001 Rot= 1.000000 -0.000024 0.000002 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97231272 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15268178D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98294226D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162990 0.000175365 0.000025003 2 6 -0.000157178 0.000065937 -0.000283020 3 6 0.000164357 0.000206662 -0.000159817 4 6 0.000212031 0.000205384 -0.000302285 5 6 0.000338942 0.000610143 -0.000189874 6 6 -0.000132507 -0.000075960 0.000044346 7 1 -0.000039111 0.000005515 0.000057465 8 1 -0.000007975 -0.000048823 0.000010139 9 1 -0.000091209 -0.000059533 0.000063906 10 1 0.000140992 -0.000498175 -0.000289654 11 1 -0.000226867 -0.000186433 0.000523467 12 1 0.000046990 0.000086984 -0.000048972 13 6 -0.000559463 0.000194324 -0.000055389 14 1 -0.000225895 -0.000196949 0.000438555 15 1 0.000469439 0.000416746 -0.000169050 16 1 0.000266124 -0.000659558 -0.000156006 17 6 0.000107257 -0.000552683 0.000136987 18 1 -0.000100716 0.000123640 0.000005243 19 1 0.000170199 0.000258887 -0.000038523 20 1 -0.000039081 0.000053780 -0.000038358 21 6 0.000915877 0.000108149 0.000059903 22 1 -0.000563235 -0.000153019 0.000038648 23 1 0.000000924 -0.000132608 -0.000071973 24 1 0.000026945 0.000256580 -0.000083955 25 6 -0.000142430 0.000072354 -0.000144718 26 1 0.000151732 -0.000020600 0.000121364 27 1 0.000085399 -0.000074119 -0.000109732 28 6 -0.000100466 0.000026883 -0.000045122 29 1 0.000003349 -0.000031469 0.000034187 30 1 0.000006985 -0.000027227 0.000032472 31 6 -0.000048186 -0.000131169 0.000087919 32 1 0.000026267 -0.000027746 -0.000022459 33 6 -0.000207340 0.000166064 0.000076069 34 6 -0.000047302 -0.000044202 -0.000272110 35 1 -0.000387169 -0.000001955 0.000299087 36 1 0.000147544 -0.000155878 0.000077662 37 1 0.000104035 0.000232948 -0.000037748 38 6 -0.000225891 -0.000314767 0.000170392 39 1 0.000029284 0.000028658 0.000026952 40 7 0.000145272 0.000089865 -0.005066461 41 1 0.001109316 0.000292820 0.004479322 42 1 -0.000059908 -0.000610594 -0.000123652 43 1 -0.001214365 0.000370820 0.000834334 44 1 0.000078591 0.000004606 0.000011337 45 1 0.000050122 0.000081212 -0.000068832 46 6 -0.000317593 -0.000306181 -0.000034371 47 1 0.000174322 0.000294397 -0.000171253 48 1 0.000056710 0.000037113 0.000184649 49 6 -0.000108422 -0.000062753 0.000040848 50 6 -0.000204305 0.000103581 0.000183851 51 1 0.000028089 -0.000028727 -0.000059860 52 1 0.000158212 -0.000013401 0.000004228 53 1 -0.000004641 -0.000015274 -0.000074052 54 6 0.000048178 0.000059976 -0.000075850 55 1 -0.000199204 -0.000158848 0.000169404 56 6 -0.000078679 -0.000026290 0.000081905 57 1 0.000037598 0.000002712 -0.000009849 58 1 0.000023717 -0.000026274 -0.000015734 59 17 0.000001347 0.000009113 -0.000100967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005066461 RMS 0.000564409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Point Number: 201 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14007 NET REACTION COORDINATE UP TO THIS POINT = 29.25679 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.964098 0.046607 -0.206209 2 6 0 -2.574783 0.924835 -0.252290 3 6 0 -1.625691 0.138657 0.527341 4 6 0 -1.173482 -1.121910 -0.067349 5 6 0 -2.464255 -2.024295 -0.021589 6 6 0 -3.623079 -1.354083 -0.732745 7 1 0 -2.298713 0.841845 -1.309572 8 1 0 -0.881921 -1.002276 -1.112569 9 1 0 -0.368966 -1.596470 0.496302 10 1 0 -2.192472 -2.968340 -0.503379 11 1 0 -2.707649 -2.260448 1.019478 12 1 0 -3.394547 -1.281996 -1.803787 13 6 0 -4.951957 0.710579 -1.169774 14 1 0 -4.514504 0.873743 -2.157582 15 1 0 -5.808411 0.042814 -1.290900 16 1 0 -5.334428 1.659430 -0.791962 17 6 0 -4.577296 0.004145 1.192663 18 1 0 -4.764228 1.008663 1.582653 19 1 0 -5.540304 -0.510607 1.137601 20 1 0 -3.967587 -0.535729 1.921044 21 6 0 -1.378382 0.332933 1.969428 22 1 0 -0.317661 0.582060 2.100593 23 1 0 -1.979871 1.112509 2.430422 24 1 0 -1.516832 -0.617619 2.498299 25 6 0 -2.714360 2.399068 0.108184 26 1 0 -3.630338 2.795319 -0.332018 27 1 0 -2.806678 2.547125 1.187103 28 6 0 -1.525583 3.202289 -0.452021 29 1 0 -1.522716 3.104435 -1.542279 30 1 0 -1.702917 4.262224 -0.236568 31 6 0 0.674625 2.074026 -0.647483 32 1 0 0.341171 1.791453 -1.647786 33 6 0 -0.182290 2.803182 0.101706 34 6 0 0.154919 3.362415 1.455383 35 1 0 -0.708423 3.348491 2.127690 36 1 0 0.980313 2.846882 1.947863 37 1 0 0.445592 4.414705 1.356556 38 6 0 2.096708 1.719579 -0.339326 39 1 0 2.333262 1.870691 0.717821 40 7 0 -6.476192 -3.342116 -0.683737 41 1 0 -6.680707 -3.509258 -1.657843 42 1 0 -6.238196 -4.244194 -0.282789 43 1 0 -7.348084 -3.056860 -0.247022 44 1 0 -4.521761 -1.983519 -0.647374 45 1 0 2.732745 2.424747 -0.892041 46 6 0 2.474500 0.285838 -0.746469 47 1 0 1.885891 -0.422567 -0.154797 48 1 0 2.195245 0.132242 -1.797975 49 6 0 3.942543 -0.025169 -0.579369 50 6 0 4.871381 0.680738 -1.526803 51 1 0 4.971412 1.742256 -1.274433 52 1 0 5.873617 0.253449 -1.535771 53 1 0 4.483412 0.632091 -2.549209 54 6 0 4.328342 -0.887572 0.373783 55 1 0 3.561016 -1.356138 0.988412 56 6 0 5.716202 -1.310897 0.696110 57 1 0 5.939124 -1.169166 1.754611 58 1 0 6.474343 -0.798548 0.108457 59 17 0 5.933033 -3.082486 0.393842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3300431 0.0982670 0.0821455 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2006.3844168820 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000062 -0.000047 0.000105 Rot= 1.000000 -0.000008 -0.000008 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97232324 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15473274D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98330576D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013309 -0.000089690 -0.000024122 2 6 0.000091740 -0.000089070 -0.000003769 3 6 0.000291846 0.000213058 -0.000346801 4 6 0.000233661 0.000277346 -0.000215792 5 6 0.000498123 -0.000649614 -0.000151714 6 6 0.000103444 -0.000401752 0.000016062 7 1 0.000051365 -0.000045840 0.000049135 8 1 -0.000057273 -0.000047422 0.000042149 9 1 -0.000036318 -0.000070457 0.000070575 10 1 -0.000317955 0.000520267 0.000417121 11 1 -0.000028663 0.000149103 -0.000617875 12 1 -0.000020826 -0.000073852 0.000120423 13 6 0.000361398 -0.000031964 0.000545234 14 1 0.000222326 0.000194034 -0.000397909 15 1 -0.000462294 -0.000536441 -0.000026580 16 1 -0.000132032 0.000412646 0.000016367 17 6 -0.000024944 -0.000024116 0.000467675 18 1 0.000135114 -0.000437510 -0.000181901 19 1 0.000197568 0.000192334 -0.000032037 20 1 -0.000249754 0.000189528 -0.000079195 21 6 0.000562523 0.000349492 -0.000120842 22 1 -0.000452294 -0.000062677 0.000016054 23 1 0.000126816 -0.000325654 0.000010360 24 1 -0.000015624 0.000243997 -0.000054214 25 6 -0.000031982 -0.000043313 -0.000277239 26 1 -0.000207267 0.000089874 -0.000041585 27 1 -0.000016299 0.000006521 0.000325134 28 6 -0.000022586 0.000054119 -0.000066507 29 1 0.000016494 -0.000039619 -0.000010165 30 1 -0.000005683 -0.000009262 -0.000002724 31 6 -0.000232136 -0.000047829 0.000122187 32 1 0.000010374 0.000098353 0.000119453 33 6 -0.000074466 -0.000068051 0.000071324 34 6 -0.000244137 0.000171593 -0.000019817 35 1 -0.000051022 -0.000041182 -0.000118820 36 1 0.000042273 -0.000073196 -0.000058201 37 1 0.000149794 -0.000015612 0.000035873 38 6 -0.000038403 -0.000041891 0.000336050 39 1 0.000042983 0.000012638 -0.000190719 40 7 0.000235622 0.000155443 0.005608504 41 1 -0.001274059 -0.000461125 -0.004574494 42 1 -0.000079863 0.000725553 -0.000066390 43 1 0.001097660 -0.000302072 -0.000841935 44 1 0.000092185 0.000297843 -0.000053040 45 1 -0.000115100 -0.000147943 0.000046373 46 6 -0.000004109 0.000186639 -0.000037609 47 1 -0.000092865 -0.000221689 0.000108926 48 1 0.000014903 -0.000002078 -0.000050718 49 6 -0.000059691 -0.000018921 -0.000044891 50 6 -0.000087548 0.000159377 0.000321007 51 1 0.000033241 -0.000048049 -0.000111074 52 1 0.000034106 -0.000014467 0.000026009 53 1 -0.000046457 -0.000053731 -0.000050164 54 6 -0.000291867 -0.000308977 0.000147845 55 1 0.000171596 0.000154477 -0.000132249 56 6 -0.000162562 -0.000065661 0.000170578 57 1 0.000047522 0.000050540 -0.000034816 58 1 0.000062280 0.000027920 -0.000046389 59 17 -0.000004188 -0.000021966 -0.000128121 ------------------------------------------------------------------- Cartesian Forces: Max 0.005608504 RMS 0.000598695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Point Number: 202 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13611 NET REACTION COORDINATE UP TO THIS POINT = 29.39291 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.962684 0.045993 -0.206135 2 6 0 -2.574441 0.925232 -0.253693 3 6 0 -1.623059 0.140611 0.524725 4 6 0 -1.171220 -1.120087 -0.069724 5 6 0 -2.460822 -2.024192 -0.024555 6 6 0 -3.621318 -1.354732 -0.733559 7 1 0 -2.299636 0.842308 -1.311139 8 1 0 -0.880227 -1.000384 -1.115087 9 1 0 -0.366183 -1.594095 0.493620 10 1 0 -2.189114 -2.966667 -0.506761 11 1 0 -2.704743 -2.261814 1.014750 12 1 0 -3.394050 -1.282094 -1.804496 13 6 0 -4.952580 0.709552 -1.167972 14 1 0 -4.516451 0.875509 -2.157001 15 1 0 -5.808302 0.036698 -1.287682 16 1 0 -5.337390 1.657748 -0.789150 17 6 0 -4.575471 0.002753 1.193566 18 1 0 -4.761386 1.006255 1.582509 19 1 0 -5.537254 -0.511569 1.139557 20 1 0 -3.965019 -0.534425 1.922484 21 6 0 -1.374264 0.335294 1.966549 22 1 0 -0.310200 0.566296 2.100245 23 1 0 -1.964335 1.123959 2.426119 24 1 0 -1.529271 -0.612219 2.496574 25 6 0 -2.715412 2.399430 0.106908 26 1 0 -3.631552 2.795863 -0.333704 27 1 0 -2.808648 2.547080 1.186258 28 6 0 -1.526441 3.202712 -0.452792 29 1 0 -1.522463 3.103598 -1.543017 30 1 0 -1.704272 4.262773 -0.238485 31 6 0 0.673039 2.073101 -0.645641 32 1 0 0.339362 1.790260 -1.645432 33 6 0 -0.183750 2.803624 0.102332 34 6 0 0.152653 3.364038 1.455265 35 1 0 -0.708967 3.339106 2.129889 36 1 0 0.985848 2.856795 1.943230 37 1 0 0.431006 4.420231 1.356594 38 6 0 2.094733 1.717671 -0.336832 39 1 0 2.330932 1.866440 0.720331 40 7 0 -6.476341 -3.341229 -0.680121 41 1 0 -6.700103 -3.492931 -1.664357 42 1 0 -6.232861 -4.247633 -0.293946 43 1 0 -7.342043 -3.059667 -0.230589 44 1 0 -4.519405 -1.982639 -0.647590 45 1 0 2.730986 2.423113 -0.887883 46 6 0 2.473208 0.284919 -0.746172 47 1 0 1.884448 -0.426384 -0.156570 48 1 0 2.194947 0.132724 -1.798175 49 6 0 3.941421 -0.025679 -0.578533 50 6 0 4.870625 0.681302 -1.524518 51 1 0 4.974799 1.741299 -1.268686 52 1 0 5.871555 0.250858 -1.536446 53 1 0 4.480330 0.637875 -2.546401 54 6 0 4.326666 -0.889403 0.373812 55 1 0 3.559143 -1.359143 0.986865 56 6 0 5.714755 -1.311630 0.697066 57 1 0 5.937000 -1.170073 1.755724 58 1 0 6.472995 -0.798120 0.110309 59 17 0 5.932798 -3.082785 0.393587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3301646 0.0983057 0.0821681 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2006.6142227305 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000049 0.000020 -0.000026 Rot= 1.000000 -0.000024 0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97233011 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15718941D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98384794D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035689 -0.000169881 0.000168062 2 6 -0.000087575 0.000035279 0.000143561 3 6 0.000175566 0.000389213 -0.000172477 4 6 0.000181230 0.000010302 -0.000261752 5 6 0.000215105 0.000116638 -0.000347446 6 6 0.000637579 0.000403451 -0.000055487 7 1 0.000072885 -0.000027112 -0.000060833 8 1 -0.000005813 -0.000035936 0.000032730 9 1 -0.000019271 -0.000075787 0.000042491 10 1 -0.000072084 -0.000093201 0.000010723 11 1 -0.000010340 0.000042932 0.000242933 12 1 -0.000031134 -0.000012025 -0.000118401 13 6 -0.000615459 -0.000723437 0.000008562 14 1 -0.000073078 -0.000048500 0.000164623 15 1 0.000626192 0.000629807 -0.000059389 16 1 -0.000045299 -0.000022896 -0.000025877 17 6 0.000964465 -0.000013187 -0.000119586 18 1 -0.000159695 0.000485926 0.000117374 19 1 -0.000505769 -0.000254001 -0.000089741 20 1 -0.000029756 -0.000187630 0.000031676 21 6 0.000564002 0.000158208 -0.000095858 22 1 -0.000260731 -0.000009643 -0.000002321 23 1 -0.000010284 -0.000246426 -0.000009816 24 1 -0.000017956 0.000180659 -0.000057397 25 6 -0.000177416 -0.000005033 -0.000161169 26 1 -0.000007224 -0.000060115 0.000026879 27 1 0.000020159 -0.000000536 0.000017256 28 6 -0.000065125 0.000017717 -0.000088572 29 1 -0.000011620 0.000000146 0.000041642 30 1 0.000033965 -0.000009538 0.000005074 31 6 -0.000184473 -0.000136685 0.000241148 32 1 0.000018419 0.000021093 -0.000103775 33 6 -0.000077152 0.000010700 0.000017478 34 6 -0.000275672 0.000484992 0.000018220 35 1 0.000196103 0.000049632 -0.000074500 36 1 -0.000106295 -0.000046583 0.000002007 37 1 0.000048300 -0.000351409 0.000112807 38 6 -0.000235182 -0.000308158 0.000265173 39 1 0.000047922 0.000098993 0.000046385 40 7 -0.001521741 -0.000022025 -0.004435585 41 1 0.001248493 0.000339854 0.005128507 42 1 -0.000307901 0.000111932 -0.000413371 43 1 0.000560059 -0.000297045 -0.000150962 44 1 -0.000440105 -0.000320347 0.000047806 45 1 0.000097705 0.000093192 -0.000101832 46 6 -0.000218051 -0.000354822 0.000094515 47 1 0.000164151 0.000224400 -0.000103057 48 1 0.000022920 0.000044036 -0.000052837 49 6 -0.000200536 -0.000150203 0.000130338 50 6 -0.000043654 0.000048874 0.000174098 51 1 0.000001391 0.000141048 -0.000022715 52 1 -0.000006153 -0.000015803 -0.000045848 53 1 0.000059919 -0.000080473 0.000006153 54 6 -0.000121755 -0.000071286 -0.000001665 55 1 0.000081650 0.000085061 -0.000031628 56 6 -0.000176491 -0.000040155 0.000071047 57 1 0.000018336 0.000016152 -0.000013977 58 1 -0.000006867 -0.000019251 -0.000027367 59 17 0.000035448 -0.000031108 -0.000104029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005128507 RMS 0.000570256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 20 Point Number: 203 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13512 NET REACTION COORDINATE UP TO THIS POINT = 29.52802 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.961424 0.044556 -0.205551 2 6 0 -2.574432 0.925596 -0.254775 3 6 0 -1.620039 0.142578 0.522082 4 6 0 -1.167610 -1.118556 -0.072973 5 6 0 -2.456950 -2.022666 -0.026276 6 6 0 -3.618449 -1.354913 -0.734312 7 1 0 -2.300143 0.842910 -1.312674 8 1 0 -0.876968 -0.998755 -1.118445 9 1 0 -0.362028 -1.592114 0.489990 10 1 0 -2.187288 -2.966363 -0.505051 11 1 0 -2.699155 -2.255953 1.013746 12 1 0 -3.394394 -1.282592 -1.806265 13 6 0 -4.954798 0.706329 -1.165453 14 1 0 -4.520676 0.873923 -2.155198 15 1 0 -5.809068 0.034070 -1.284378 16 1 0 -5.341108 1.654121 -0.785656 17 6 0 -4.570727 0.001605 1.194915 18 1 0 -4.759550 1.005343 1.584056 19 1 0 -5.531967 -0.516789 1.141646 20 1 0 -3.959706 -0.535426 1.923353 21 6 0 -1.369713 0.336823 1.963622 22 1 0 -0.303290 0.554119 2.098544 23 1 0 -1.951026 1.132120 2.422286 24 1 0 -1.537592 -0.607881 2.494207 25 6 0 -2.717658 2.399711 0.104682 26 1 0 -3.633509 2.794292 -0.338959 27 1 0 -2.813985 2.548430 1.183952 28 6 0 -1.527858 3.203098 -0.453846 29 1 0 -1.522666 3.103202 -1.543956 30 1 0 -1.705780 4.263363 -0.240612 31 6 0 0.670977 2.071394 -0.643576 32 1 0 0.337981 1.788871 -1.643684 33 6 0 -0.185729 2.803999 0.102846 34 6 0 0.150369 3.365780 1.455144 35 1 0 -0.708213 3.332839 2.132267 36 1 0 0.988801 2.863952 1.939441 37 1 0 0.419967 4.423526 1.358429 38 6 0 2.092439 1.715171 -0.333953 39 1 0 2.327878 1.862315 0.723644 40 7 0 -6.478222 -3.336826 -0.679402 41 1 0 -6.703447 -3.487527 -1.653329 42 1 0 -6.234776 -4.245286 -0.299976 43 1 0 -7.339737 -3.057567 -0.225095 44 1 0 -4.516671 -1.984901 -0.646450 45 1 0 2.729167 2.421794 -0.883173 46 6 0 2.471578 0.283184 -0.746093 47 1 0 1.882729 -0.428683 -0.158479 48 1 0 2.194678 0.133854 -1.799098 49 6 0 3.939710 -0.026770 -0.577626 50 6 0 4.869580 0.681853 -1.522116 51 1 0 4.976009 1.741172 -1.263124 52 1 0 5.869380 0.248905 -1.536528 53 1 0 4.478325 0.641492 -2.543684 54 6 0 4.324915 -0.890685 0.374406 55 1 0 3.557459 -1.360444 0.986982 56 6 0 5.713004 -1.312203 0.698009 57 1 0 5.934710 -1.171185 1.756840 58 1 0 6.470892 -0.797609 0.111822 59 17 0 5.933142 -3.082920 0.393191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3304344 0.0983416 0.0821975 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2007.0189185451 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000023 -0.000004 0.000077 Rot= 1.000000 0.000003 -0.000006 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97236241 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15918806D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98548112D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223550 0.000197042 -0.000170627 2 6 -0.000026278 -0.000095425 -0.000187291 3 6 0.000292089 0.000263345 -0.000372289 4 6 0.000000700 0.000296739 -0.000258987 5 6 0.000298725 0.000693873 -0.000219136 6 6 -0.000386381 -0.000263358 -0.000053951 7 1 -0.000020959 -0.000013454 0.000070772 8 1 -0.000026358 -0.000018189 0.000038741 9 1 -0.000031635 -0.000046502 0.000044326 10 1 0.000209282 -0.000561737 -0.000316021 11 1 -0.000215416 -0.000222923 0.000605779 12 1 0.000044887 0.000040489 0.000136188 13 6 0.000110452 0.000358262 0.000128649 14 1 -0.000066500 -0.000057284 0.000220810 15 1 -0.000060238 -0.000153254 -0.000093409 16 1 0.000153272 -0.000263845 -0.000100334 17 6 -0.000352691 -0.000480700 0.000130643 18 1 -0.000019415 -0.000053286 -0.000082856 19 1 0.000149917 0.000314788 0.000039864 20 1 0.000130108 -0.000029643 0.000064299 21 6 0.000567489 0.000289282 -0.000185500 22 1 -0.000110230 0.000005158 0.000051596 23 1 -0.000114212 -0.000127769 -0.000005634 24 1 -0.000005118 -0.000073258 0.000045773 25 6 -0.000199337 0.000076007 -0.000086661 26 1 0.000196455 -0.000067671 0.000129305 27 1 0.000082880 -0.000032407 -0.000189739 28 6 -0.000119428 0.000021321 -0.000023338 29 1 -0.000016097 -0.000004007 0.000018362 30 1 0.000029136 -0.000033769 0.000032065 31 6 -0.000175654 -0.000053015 0.000220861 32 1 0.000000799 -0.000036287 -0.000083396 33 6 -0.000064715 0.000059392 -0.000029980 34 6 -0.000097944 -0.000093697 -0.000036372 35 1 -0.000170718 0.000046992 0.000176996 36 1 -0.000082958 -0.000072494 0.000061660 37 1 0.000179787 0.000153564 -0.000094361 38 6 -0.000226431 -0.000224505 0.000180459 39 1 0.000035201 0.000035149 0.000028329 40 7 0.001488548 0.000221557 0.002282323 41 1 -0.000719407 -0.000178384 -0.003286800 42 1 0.000109762 -0.000227883 0.000504447 43 1 -0.000895061 0.000312473 0.000633848 44 1 0.000256150 0.000196770 -0.000036552 45 1 0.000057830 0.000056957 -0.000077305 46 6 -0.000077606 0.000112122 -0.000140639 47 1 -0.000033581 -0.000093513 0.000034512 48 1 0.000016757 -0.000008117 0.000126148 49 6 -0.000075508 0.000005939 0.000038118 50 6 -0.000150666 0.000028060 0.000217330 51 1 -0.000012230 -0.000073655 -0.000082340 52 1 0.000036183 0.000041871 -0.000001972 53 1 0.000050963 0.000005220 -0.000040473 54 6 -0.000059583 -0.000061790 -0.000024695 55 1 -0.000056614 -0.000062054 0.000064365 56 6 -0.000107738 -0.000047099 0.000075207 57 1 0.000026080 0.000011608 -0.000009609 58 1 0.000028770 -0.000003327 -0.000017329 59 17 0.000000934 -0.000009676 -0.000094179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003286800 RMS 0.000376825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Point Number: 204 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13235 NET REACTION COORDINATE UP TO THIS POINT = 29.66038 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.960183 0.044540 -0.205352 2 6 0 -2.574262 0.925749 -0.256964 3 6 0 -1.616126 0.145133 0.518578 4 6 0 -1.165580 -1.116213 -0.076130 5 6 0 -2.453699 -2.021787 -0.027061 6 6 0 -3.617544 -1.355722 -0.733678 7 1 0 -2.301449 0.843031 -1.315162 8 1 0 -0.876336 -0.997344 -1.122098 9 1 0 -0.358772 -1.589424 0.485687 10 1 0 -2.181687 -2.965369 -0.509022 11 1 0 -2.692989 -2.258517 1.014925 12 1 0 -3.392796 -1.282588 -1.805183 13 6 0 -4.954147 0.705006 -1.164431 14 1 0 -4.520820 0.872126 -2.153320 15 1 0 -5.807026 0.031296 -1.284648 16 1 0 -5.341397 1.651078 -0.783507 17 6 0 -4.568997 -0.000513 1.195813 18 1 0 -4.759652 1.003062 1.584663 19 1 0 -5.528906 -0.518965 1.143768 20 1 0 -3.954711 -0.535381 1.923629 21 6 0 -1.363279 0.339237 1.959939 22 1 0 -0.294900 0.542176 2.096592 23 1 0 -1.936437 1.140618 2.417745 24 1 0 -1.543837 -0.603269 2.490632 25 6 0 -2.718604 2.399524 0.102641 26 1 0 -3.634344 2.792932 -0.340437 27 1 0 -2.814962 2.547744 1.181289 28 6 0 -1.529273 3.203490 -0.454730 29 1 0 -1.523267 3.103638 -1.544809 30 1 0 -1.707289 4.263616 -0.241325 31 6 0 0.668524 2.069373 -0.641326 32 1 0 0.335928 1.785367 -1.641478 33 6 0 -0.187863 2.804075 0.103553 34 6 0 0.147080 3.367021 1.455777 35 1 0 -0.710664 3.330420 2.135368 36 1 0 0.988672 2.868958 1.939010 37 1 0 0.411660 4.427012 1.357781 38 6 0 2.089712 1.712879 -0.330619 39 1 0 2.323450 1.857215 0.727734 40 7 0 -6.478656 -3.334358 -0.677078 41 1 0 -6.719226 -3.471703 -1.656285 42 1 0 -6.230058 -4.247824 -0.310102 43 1 0 -7.336549 -3.058681 -0.205263 44 1 0 -4.514132 -1.986736 -0.645185 45 1 0 2.726885 2.421617 -0.876758 46 6 0 2.470256 0.282550 -0.745817 47 1 0 1.881595 -0.431885 -0.160766 48 1 0 2.194196 0.135266 -1.798888 49 6 0 3.938337 -0.027118 -0.576575 50 6 0 4.868441 0.682181 -1.519950 51 1 0 4.973873 1.741489 -1.261776 52 1 0 5.868765 0.250310 -1.533091 53 1 0 4.478724 0.640916 -2.542078 54 6 0 4.323327 -0.891966 0.374830 55 1 0 3.555848 -1.363246 0.986705 56 6 0 5.711559 -1.312972 0.698603 57 1 0 5.933103 -1.172397 1.757492 58 1 0 6.469111 -0.797569 0.112807 59 17 0 5.933021 -3.083234 0.392757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3306531 0.0983851 0.0822290 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2007.3637864877 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000024 -0.000030 0.000037 Rot= 1.000000 -0.000013 -0.000003 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97237662 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15982713D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98683743D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167129 -0.000524921 0.000118405 2 6 -0.000029883 -0.000095009 0.000168205 3 6 -0.000022236 0.000412762 -0.000199546 4 6 0.000405136 -0.000083930 -0.000238271 5 6 0.000375558 -0.000597628 0.000125106 6 6 0.000438280 0.000140966 0.000209270 7 1 -0.000005192 -0.000003116 0.000013448 8 1 -0.000064649 -0.000014798 0.000008462 9 1 -0.000085375 0.000000318 -0.000026628 10 1 -0.000209112 0.000409249 0.000295287 11 1 -0.000011279 0.000156477 -0.000636857 12 1 -0.000050947 -0.000060261 -0.000074389 13 6 -0.000227036 -0.000235408 0.000444228 14 1 0.000256531 0.000258194 -0.000437742 15 1 -0.000164978 -0.000144049 0.000040901 16 1 -0.000066095 0.000201512 -0.000090380 17 6 0.000671858 0.000325221 0.000148593 18 1 0.000063867 -0.000041589 -0.000012616 19 1 -0.000390075 -0.000234756 -0.000053976 20 1 -0.000159798 0.000020301 -0.000067039 21 6 0.000253005 0.000095227 -0.000307002 22 1 0.000163747 0.000119653 0.000071768 23 1 -0.000126052 -0.000030845 0.000036322 24 1 -0.000023882 -0.000079943 0.000044701 25 6 0.000047735 -0.000153594 -0.000204112 26 1 -0.000169038 0.000169121 -0.000104661 27 1 0.000002917 -0.000008875 0.000259821 28 6 -0.000003096 0.000047809 -0.000088792 29 1 0.000035391 0.000020432 0.000000486 30 1 0.000012849 0.000004250 0.000027030 31 6 -0.000126824 -0.000179531 0.000045094 32 1 0.000043100 0.000091996 0.000093422 33 6 -0.000273735 0.000066757 0.000091256 34 6 -0.000145921 0.000434430 0.000186759 35 1 0.000273094 0.000083081 -0.000322693 36 1 -0.000215348 0.000041773 -0.000030030 37 1 0.000042002 -0.000502741 0.000046530 38 6 -0.000245930 -0.000118034 0.000277216 39 1 0.000040291 0.000056526 0.000045907 40 7 -0.002089687 0.000129163 -0.001034687 41 1 0.000521448 0.000217084 0.002588125 42 1 -0.000316187 0.000501492 -0.000308994 43 1 0.001866248 -0.000727385 -0.001105757 44 1 -0.000120104 0.000079786 -0.000029096 45 1 0.000036706 0.000017037 -0.000071699 46 6 -0.000109204 -0.000183670 0.000113537 47 1 0.000001861 0.000051158 0.000023573 48 1 0.000005156 -0.000013349 -0.000152861 49 6 -0.000091589 -0.000089904 0.000138350 50 6 0.000002847 -0.000093315 0.000053645 51 1 -0.000038127 0.000114891 -0.000000888 52 1 0.000013093 0.000039882 0.000001327 53 1 0.000025236 -0.000001102 -0.000036454 54 6 -0.000177550 -0.000101162 0.000022414 55 1 0.000042674 0.000054100 -0.000056539 56 6 -0.000117078 -0.000040410 0.000057365 57 1 0.000013701 0.000018951 0.000016473 58 1 0.000067110 0.000015220 -0.000022717 59 17 -0.000012563 -0.000035495 -0.000098599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588125 RMS 0.000366698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 20 Point Number: 205 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13599 NET REACTION COORDINATE UP TO THIS POINT = 29.79636 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.958348 0.042743 -0.205619 2 6 0 -2.574506 0.926063 -0.258503 3 6 0 -1.613131 0.147198 0.515166 4 6 0 -1.161655 -1.114252 -0.080273 5 6 0 -2.448839 -2.021405 -0.028788 6 6 0 -3.613996 -1.356733 -0.734188 7 1 0 -2.302621 0.844236 -1.317204 8 1 0 -0.875469 -0.995130 -1.127106 9 1 0 -0.353240 -1.586429 0.479959 10 1 0 -2.177942 -2.964962 -0.508276 11 1 0 -2.688570 -2.255535 1.011940 12 1 0 -3.391860 -1.283916 -1.806416 13 6 0 -4.955485 0.702039 -1.163366 14 1 0 -4.523247 0.873224 -2.153628 15 1 0 -5.806807 0.024793 -1.282828 16 1 0 -5.345388 1.647341 -0.781711 17 6 0 -4.565376 -0.001322 1.195845 18 1 0 -4.753705 1.001570 1.585075 19 1 0 -5.525833 -0.518804 1.143638 20 1 0 -3.953138 -0.537125 1.923676 21 6 0 -1.358304 0.341171 1.956262 22 1 0 -0.290986 0.544364 2.092442 23 1 0 -1.931046 1.141426 2.415161 24 1 0 -1.538225 -0.600700 2.486632 25 6 0 -2.719720 2.399646 0.101433 26 1 0 -3.635519 2.793522 -0.341484 27 1 0 -2.815974 2.546828 1.180414 28 6 0 -1.530719 3.204727 -0.455100 29 1 0 -1.523993 3.106095 -1.545288 30 1 0 -1.709012 4.264512 -0.240298 31 6 0 0.665853 2.067630 -0.639069 32 1 0 0.333946 1.784032 -1.639292 33 6 0 -0.190217 2.804716 0.104118 34 6 0 0.144293 3.367926 1.456161 35 1 0 -0.716136 3.338029 2.132395 36 1 0 0.980893 2.864756 1.942866 37 1 0 0.416713 4.425498 1.357348 38 6 0 2.086451 1.710422 -0.326499 39 1 0 2.318600 1.852640 0.732204 40 7 0 -6.480829 -3.330300 -0.673554 41 1 0 -6.721954 -3.467853 -1.648565 42 1 0 -6.234627 -4.243800 -0.307677 43 1 0 -7.334304 -3.053779 -0.204062 44 1 0 -4.510653 -1.986847 -0.644336 45 1 0 2.723887 2.420148 -0.869940 46 6 0 2.468558 0.281397 -0.744823 47 1 0 1.880184 -0.434816 -0.162116 48 1 0 2.193749 0.136780 -1.798752 49 6 0 3.936941 -0.027278 -0.575079 50 6 0 4.866913 0.682961 -1.518152 51 1 0 4.962929 1.745081 -1.268274 52 1 0 5.870543 0.258545 -1.523167 53 1 0 4.482412 0.629911 -2.541805 54 6 0 4.321744 -0.893500 0.375273 55 1 0 3.554108 -1.366016 0.986091 56 6 0 5.710174 -1.313879 0.699479 57 1 0 5.931235 -1.174061 1.758577 58 1 0 6.467847 -0.797580 0.114570 59 17 0 5.932959 -3.083620 0.392138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3309072 0.0984306 0.0822614 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2007.8113359693 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000014 0.000040 0.000035 Rot= 1.000000 0.000003 -0.000001 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97241652 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15935897D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98896811D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296343 0.000117280 -0.000117524 2 6 0.000217852 -0.000055979 -0.000156725 3 6 0.000167016 0.000189026 -0.000277176 4 6 0.000004198 0.000085663 -0.000244353 5 6 0.000199937 0.000494957 -0.000279151 6 6 0.000197407 0.000272417 -0.000119576 7 1 -0.000035516 -0.000009402 0.000096524 8 1 0.000015299 -0.000033665 0.000071405 9 1 -0.000050323 0.000027339 -0.000016909 10 1 0.000101055 -0.000287875 -0.000179028 11 1 -0.000041064 -0.000106329 0.000457880 12 1 -0.000004466 -0.000006825 0.000038694 13 6 -0.000170386 -0.000245261 -0.000208552 14 1 -0.000111146 -0.000097516 0.000376919 15 1 0.000271397 0.000299667 -0.000031713 16 1 0.000059936 -0.000162224 -0.000033640 17 6 0.000282858 -0.000249388 -0.000080883 18 1 -0.000141143 0.000485707 0.000103750 19 1 -0.000458455 -0.000141834 0.000045079 20 1 0.000268497 -0.000239647 0.000131835 21 6 -0.000095335 0.000103950 -0.000617627 22 1 0.000785551 0.000197976 0.000106827 23 1 -0.000364821 0.000313707 0.000143972 24 1 -0.000119124 -0.000573821 0.000267989 25 6 -0.000097187 -0.000098979 -0.000094855 26 1 -0.000144617 0.000047048 -0.000053112 27 1 -0.000011416 0.000040210 0.000142181 28 6 -0.000027395 0.000047122 -0.000061214 29 1 0.000014643 0.000003095 0.000014433 30 1 -0.000006404 0.000006084 -0.000001796 31 6 -0.000177513 -0.000049083 0.000182963 32 1 0.000028427 0.000004132 -0.000048201 33 6 -0.000109160 -0.000049313 0.000015498 34 6 -0.000120821 0.000180682 0.000197001 35 1 0.000244494 0.000112736 -0.000207878 36 1 -0.000222777 0.000063835 -0.000008494 37 1 0.000064065 -0.000287818 0.000016586 38 6 -0.000435638 -0.000351448 0.000170343 39 1 0.000052948 0.000063621 0.000241257 40 7 0.001395259 -0.000163270 -0.000216530 41 1 -0.000062046 -0.000042317 -0.000800566 42 1 0.000024635 -0.000126567 0.000190735 43 1 -0.001375601 0.000461420 0.000963662 44 1 -0.000168975 -0.000234425 0.000015832 45 1 0.000240666 0.000274741 -0.000214675 46 6 0.000002921 -0.000053924 -0.000041649 47 1 -0.000057565 -0.000057688 0.000062383 48 1 0.000000335 -0.000028494 -0.000042287 49 6 -0.000056205 -0.000070617 0.000190850 50 6 -0.000074995 -0.000353184 0.000001561 51 1 -0.000080819 0.000100314 0.000053260 52 1 -0.000032848 0.000089345 0.000015483 53 1 0.000067426 0.000086755 -0.000045640 54 6 -0.000101411 0.000024009 0.000000550 55 1 0.000074998 0.000060412 -0.000083338 56 6 -0.000121021 -0.000041369 0.000059215 57 1 -0.000013553 0.000014511 0.000020711 58 1 0.000027094 0.000012151 -0.000011037 59 17 -0.000015507 -0.000061653 -0.000101249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395259 RMS 0.000255072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 20 Point Number: 206 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13711 NET REACTION COORDINATE UP TO THIS POINT = 29.93348 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.957480 0.042571 -0.205421 2 6 0 -2.573408 0.926437 -0.259801 3 6 0 -1.610311 0.148486 0.512667 4 6 0 -1.159794 -1.112833 -0.083115 5 6 0 -2.446573 -2.019806 -0.028740 6 6 0 -3.612666 -1.356995 -0.734009 7 1 0 -2.302628 0.844996 -1.318571 8 1 0 -0.874685 -0.995117 -1.130075 9 1 0 -0.350671 -1.584410 0.476415 10 1 0 -2.176052 -2.964605 -0.506480 11 1 0 -2.683731 -2.252238 1.013852 12 1 0 -3.390822 -1.284763 -1.806332 13 6 0 -4.955296 0.699566 -1.163577 14 1 0 -4.522538 0.868794 -2.152019 15 1 0 -5.805255 0.024111 -1.285228 16 1 0 -5.346529 1.644320 -0.782394 17 6 0 -4.564036 -0.002686 1.196563 18 1 0 -4.756280 1.001071 1.586224 19 1 0 -5.524385 -0.523293 1.144921 20 1 0 -3.949081 -0.538457 1.923312 21 6 0 -1.355945 0.341939 1.953873 22 1 0 -0.290284 0.556449 2.088393 23 1 0 -1.935904 1.135804 2.415392 24 1 0 -1.525275 -0.602832 2.482941 25 6 0 -2.721076 2.399730 0.100665 26 1 0 -3.637338 2.792689 -0.342957 27 1 0 -2.818195 2.546707 1.180056 28 6 0 -1.531812 3.205920 -0.454832 29 1 0 -1.524656 3.109170 -1.545155 30 1 0 -1.710153 4.265411 -0.238222 31 6 0 0.663983 2.066719 -0.637814 32 1 0 0.333228 1.784052 -1.638683 33 6 0 -0.191733 2.804734 0.104547 34 6 0 0.143348 3.367761 1.456702 35 1 0 -0.722129 3.355382 2.126886 36 1 0 0.967612 2.851001 1.950916 37 1 0 0.436355 4.419734 1.356698 38 6 0 2.084067 1.708705 -0.323324 39 1 0 2.313485 1.847801 0.736721 40 7 0 -6.481029 -3.327855 -0.672527 41 1 0 -6.728165 -3.468368 -1.647727 42 1 0 -6.237084 -4.240749 -0.303511 43 1 0 -7.335237 -3.045099 -0.196297 44 1 0 -4.508473 -1.990983 -0.642879 45 1 0 2.722648 2.421571 -0.862447 46 6 0 2.467800 0.281148 -0.744779 47 1 0 1.879652 -0.436796 -0.164054 48 1 0 2.193615 0.138646 -1.799015 49 6 0 3.936211 -0.027332 -0.574533 50 6 0 4.865555 0.682495 -1.518099 51 1 0 4.940317 1.750830 -1.284844 52 1 0 5.876661 0.275491 -1.504638 53 1 0 4.493571 0.605993 -2.545519 54 6 0 4.321139 -0.893651 0.375603 55 1 0 3.553434 -1.365655 0.986142 56 6 0 5.709311 -1.314417 0.700326 57 1 0 5.929535 -1.175403 1.759715 58 1 0 6.467480 -0.797751 0.116451 59 17 0 5.932952 -3.083918 0.391704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3310701 0.0984564 0.0822843 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2008.0113853407 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000024 -0.000009 0.000093 Rot= 1.000000 0.000019 -0.000002 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97243321 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15556472D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99130035D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047514 -0.000407979 -0.000117192 2 6 -0.000262091 0.000027225 0.000007756 3 6 -0.000226535 0.000315541 -0.000221456 4 6 0.000295366 0.000029582 -0.000157492 5 6 0.000286682 0.000126423 0.000230010 6 6 -0.000340989 -0.000430991 0.000259220 7 1 -0.000036265 0.000013370 -0.000048762 8 1 0.000026614 0.000066759 -0.000130762 9 1 0.000003119 -0.000045461 0.000019767 10 1 0.000100279 -0.000163483 -0.000144838 11 1 -0.000101108 -0.000007895 -0.000105439 12 1 -0.000046938 -0.000004548 0.000042400 13 6 0.000313991 0.000452996 0.000662744 14 1 0.000326366 0.000355929 -0.000648369 15 1 -0.000595245 -0.000691480 0.000121461 16 1 0.000112300 0.000039010 -0.000114422 17 6 -0.000234689 -0.000005181 0.000278452 18 1 0.000212079 -0.000521914 -0.000184024 19 1 0.000343929 0.000251000 0.000013048 20 1 -0.000119053 0.000196681 -0.000053210 21 6 0.000087104 0.000004075 -0.000382715 22 1 0.000578357 0.000131579 0.000150979 23 1 -0.000276631 0.000279236 0.000022274 24 1 -0.000068915 -0.000411685 0.000201457 25 6 0.000026199 0.000005765 -0.000036805 26 1 0.000083777 -0.000018397 0.000026176 27 1 0.000037892 -0.000036020 -0.000138042 28 6 -0.000120334 0.000122252 0.000027841 29 1 -0.000013134 -0.000037793 0.000008372 30 1 0.000016013 -0.000036774 -0.000020155 31 6 0.000005413 -0.000182469 -0.000001448 32 1 0.000002368 -0.000036730 -0.000020301 33 6 -0.000307134 0.000221262 0.000130990 34 6 0.000003595 -0.000073572 0.000309434 35 1 0.000251254 0.000100751 -0.000195710 36 1 -0.000292409 0.000189111 -0.000044904 37 1 -0.000003384 -0.000307277 -0.000058730 38 6 -0.000272927 -0.000022401 0.000309155 39 1 0.000021000 0.000049765 0.000078017 40 7 -0.002659583 0.001067946 0.000599347 41 1 0.000170874 0.000144637 0.000989959 42 1 -0.000007531 -0.000210129 0.000061246 43 1 0.002485733 -0.000886132 -0.001494142 44 1 0.000461771 0.000610576 -0.000135644 45 1 0.000031699 -0.000016374 -0.000078836 46 6 0.000009155 -0.000064421 -0.000016241 47 1 -0.000086920 -0.000063631 0.000061217 48 1 0.000005719 -0.000037113 -0.000131457 49 6 0.000043728 0.000036636 0.000107781 50 6 0.000098221 -0.000029737 -0.000224796 51 1 -0.000071859 -0.000389003 -0.000071062 52 1 -0.000317047 0.000211307 -0.000013913 53 1 0.000177279 0.000138880 0.000249147 54 6 -0.000010333 0.000080957 -0.000032303 55 1 -0.000075264 -0.000074306 0.000048078 56 6 -0.000070663 -0.000046323 0.000097180 57 1 -0.000015629 -0.000004237 0.000014321 58 1 0.000028187 0.000008859 -0.000004302 59 17 -0.000060965 -0.000014652 -0.000100352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659583 RMS 0.000383334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 20 Point Number: 207 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14392 NET REACTION COORDINATE UP TO THIS POINT = 30.07740 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.956213 0.041396 -0.205577 2 6 0 -2.574534 0.927066 -0.260958 3 6 0 -1.609733 0.150108 0.510580 4 6 0 -1.157729 -1.110453 -0.086492 5 6 0 -2.442898 -2.020192 -0.029861 6 6 0 -3.611412 -1.358325 -0.733271 7 1 0 -2.304064 0.846579 -1.320039 8 1 0 -0.875673 -0.991044 -1.134521 9 1 0 -0.346405 -1.581201 0.470773 10 1 0 -2.169892 -2.963837 -0.511499 11 1 0 -2.678638 -2.255977 1.013012 12 1 0 -3.391078 -1.286673 -1.805852 13 6 0 -4.954639 0.699482 -1.162439 14 1 0 -4.522893 0.874255 -2.152676 15 1 0 -5.803565 0.018295 -1.282666 16 1 0 -5.347448 1.642598 -0.779419 17 6 0 -4.562686 -0.004198 1.196678 18 1 0 -4.747941 0.998496 1.586914 19 1 0 -5.524394 -0.517588 1.144658 20 1 0 -3.950442 -0.542226 1.923061 21 6 0 -1.353485 0.342981 1.951967 22 1 0 -0.289291 0.568894 2.084413 23 1 0 -1.940867 1.131266 2.414933 24 1 0 -1.511828 -0.604500 2.480496 25 6 0 -2.721270 2.400185 0.100112 26 1 0 -3.637929 2.793301 -0.341456 27 1 0 -2.816338 2.546264 1.179315 28 6 0 -1.532799 3.207075 -0.455302 29 1 0 -1.525327 3.110553 -1.545626 30 1 0 -1.711424 4.266370 -0.238187 31 6 0 0.662156 2.065242 -0.636626 32 1 0 0.332269 1.781604 -1.637780 33 6 0 -0.193249 2.805389 0.104640 34 6 0 0.142474 3.367650 1.456957 35 1 0 -0.727670 3.371494 2.121782 36 1 0 0.955758 2.840296 1.958203 37 1 0 0.453476 4.414814 1.354554 38 6 0 2.081588 1.706860 -0.320062 39 1 0 2.309155 1.843931 0.740633 40 7 0 -6.481656 -3.326378 -0.669839 41 1 0 -6.720351 -3.466061 -1.645283 42 1 0 -6.242680 -4.241328 -0.298552 43 1 0 -7.332863 -3.041005 -0.203735 44 1 0 -4.506639 -1.988827 -0.641696 45 1 0 2.720665 2.421076 -0.856555 46 6 0 2.467092 0.280359 -0.745059 47 1 0 1.878394 -0.440318 -0.167326 48 1 0 2.194827 0.140475 -1.800494 49 6 0 3.935730 -0.027248 -0.573719 50 6 0 4.864412 0.682319 -1.517760 51 1 0 4.920678 1.754849 -1.299247 52 1 0 5.881225 0.291050 -1.488078 53 1 0 4.504225 0.586085 -2.548012 54 6 0 4.320470 -0.893809 0.376222 55 1 0 3.552343 -1.366603 0.985923 56 6 0 5.708302 -1.315060 0.701880 57 1 0 5.927032 -1.177530 1.761797 58 1 0 6.467365 -0.797822 0.119629 59 17 0 5.932533 -3.084125 0.391157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3311801 0.0984909 0.0823080 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2008.2618136191 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000105 0.000037 -0.000029 Rot= 1.000000 -0.000004 0.000008 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97245300 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15159489D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99329860D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243707 0.000069059 0.000051691 2 6 0.000328896 -0.000058807 0.000018119 3 6 0.000254699 0.000006121 -0.000104715 4 6 0.000065755 0.000145864 -0.000261629 5 6 0.000249349 -0.000523616 -0.000090864 6 6 0.000852905 0.000534042 -0.000097014 7 1 -0.000059008 -0.000047032 0.000039804 8 1 -0.000010206 -0.000049408 0.000145770 9 1 -0.000066836 0.000050447 -0.000005086 10 1 -0.000248929 0.000493366 0.000347266 11 1 0.000118855 0.000164821 -0.000527952 12 1 0.000014931 0.000036447 -0.000043117 13 6 -0.000491164 -0.000793616 -0.000515976 14 1 -0.000194601 -0.000227866 0.000577019 15 1 0.000499155 0.000711551 -0.000093536 16 1 -0.000079950 0.000017122 0.000081197 17 6 0.001016965 0.000159423 -0.000283902 18 1 -0.000166260 0.000717719 0.000274828 19 1 -0.000830900 -0.000533815 -0.000021632 20 1 0.000182121 -0.000241585 0.000072003 21 6 -0.000050189 0.000054685 -0.000276426 22 1 0.000157802 0.000051107 0.000061265 23 1 -0.000022816 0.000032749 0.000033693 24 1 -0.000081363 -0.000087439 0.000030553 25 6 -0.000046522 -0.000105745 -0.000031426 26 1 -0.000168625 0.000118979 -0.000106909 27 1 -0.000050202 0.000022212 0.000194522 28 6 -0.000013498 0.000052412 -0.000041451 29 1 0.000001940 -0.000014615 -0.000000008 30 1 0.000011358 -0.000019536 -0.000020080 31 6 -0.000285772 -0.000017581 0.000037099 32 1 0.000021812 0.000062893 0.000146746 33 6 -0.000021223 -0.000163273 -0.000122064 34 6 -0.000170712 0.000388775 0.000341516 35 1 0.000508614 0.000091253 -0.000338211 36 1 -0.000259374 0.000156056 -0.000063470 37 1 -0.000161467 -0.000607345 0.000040182 38 6 -0.000268831 -0.000297087 0.000150408 39 1 0.000022005 0.000007011 0.000101559 40 7 0.002563123 -0.001574324 -0.000184822 41 1 -0.000108256 -0.000069746 -0.000609068 42 1 -0.000320461 0.001108810 -0.000354015 43 1 -0.002164560 0.000666021 0.001280864 44 1 -0.000521892 -0.000533217 0.000141358 45 1 0.000077373 0.000061648 -0.000071209 46 6 -0.000152413 -0.000149604 0.000017560 47 1 0.000111413 0.000184019 -0.000091756 48 1 0.000013219 0.000035783 0.000088154 49 6 -0.000065109 0.000006135 0.000032505 50 6 0.000099658 0.000040432 -0.000309053 51 1 -0.000023768 -0.000384877 -0.000061294 52 1 -0.000286503 0.000191474 -0.000049401 53 1 0.000173956 0.000111999 0.000387754 54 6 -0.000065556 -0.000020157 0.000054088 55 1 -0.000011366 -0.000001289 -0.000002460 56 6 -0.000034500 -0.000020841 0.000123067 57 1 0.000000666 -0.000009329 -0.000007451 58 1 -0.000001314 0.000007623 0.000021092 59 17 -0.000086135 -0.000006312 -0.000105682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563123 RMS 0.000400950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 20 Point Number: 208 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13827 NET REACTION COORDINATE UP TO THIS POINT = 30.21567 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.954880 0.041472 -0.205421 2 6 0 -2.573715 0.927189 -0.261216 3 6 0 -1.607132 0.151048 0.508866 4 6 0 -1.155073 -1.109078 -0.089094 5 6 0 -2.439978 -2.018352 -0.030990 6 6 0 -3.608254 -1.357171 -0.734037 7 1 0 -2.305090 0.847064 -1.320576 8 1 0 -0.873502 -0.990213 -1.136945 9 1 0 -0.343462 -1.579176 0.467937 10 1 0 -2.169864 -2.963110 -0.507283 11 1 0 -2.676190 -2.248691 1.010862 12 1 0 -3.389792 -1.285260 -1.807142 13 6 0 -4.955726 0.696526 -1.162462 14 1 0 -4.523284 0.869631 -2.150858 15 1 0 -5.803261 0.018190 -1.284852 16 1 0 -5.349700 1.639395 -0.779642 17 6 0 -4.559333 -0.003892 1.197487 18 1 0 -4.747714 0.999713 1.588916 19 1 0 -5.521678 -0.522971 1.146755 20 1 0 -3.944586 -0.542944 1.922221 21 6 0 -1.352068 0.343608 1.950271 22 1 0 -0.289962 0.580857 2.082896 23 1 0 -1.946442 1.126034 2.414782 24 1 0 -1.500716 -0.606355 2.477403 25 6 0 -2.722217 2.400126 0.100394 26 1 0 -3.639317 2.793729 -0.341111 27 1 0 -2.816791 2.545691 1.180078 28 6 0 -1.533901 3.207340 -0.455431 29 1 0 -1.526510 3.110514 -1.545665 30 1 0 -1.712286 4.266689 -0.238485 31 6 0 0.660062 2.063852 -0.635604 32 1 0 0.330727 1.780959 -1.636661 33 6 0 -0.194944 2.804802 0.104758 34 6 0 0.140909 3.367511 1.457041 35 1 0 -0.731983 3.386400 2.116375 36 1 0 0.943127 2.830529 1.965541 37 1 0 0.467492 4.408561 1.352632 38 6 0 2.078869 1.704657 -0.316863 39 1 0 2.303280 1.838172 0.745512 40 7 0 -6.480670 -3.324470 -0.669027 41 1 0 -6.725602 -3.469122 -1.643559 42 1 0 -6.246393 -4.234206 -0.292554 43 1 0 -7.333211 -3.032585 -0.197491 44 1 0 -4.503516 -1.991272 -0.640784 45 1 0 2.719349 2.421517 -0.848919 46 6 0 2.466231 0.279829 -0.745642 47 1 0 1.877437 -0.441694 -0.170470 48 1 0 2.195177 0.142948 -1.801614 49 6 0 3.934963 -0.027412 -0.573386 50 6 0 4.863233 0.681622 -1.518014 51 1 0 4.900505 1.758205 -1.315184 52 1 0 5.886211 0.307294 -1.471720 53 1 0 4.515042 0.564929 -2.550314 54 6 0 4.319432 -0.893935 0.376739 55 1 0 3.550692 -1.367316 0.985528 56 6 0 5.707029 -1.315483 0.703664 57 1 0 5.923981 -1.179803 1.764211 58 1 0 6.467153 -0.797327 0.123578 59 17 0 5.931834 -3.084151 0.390490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3314024 0.0985324 0.0823480 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2008.6615197977 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000061 0.000027 0.000120 Rot= 1.000000 0.000024 -0.000002 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97246411 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14788082D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99429402D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126749 -0.000100989 -0.000044287 2 6 -0.000141488 0.000247972 -0.000200492 3 6 0.000078939 0.000123945 -0.000236359 4 6 0.000224638 0.000157909 -0.000123002 5 6 0.000134173 0.000880461 -0.000259692 6 6 -0.000605990 -0.000586875 -0.000027620 7 1 0.000077868 0.000026448 -0.000080788 8 1 0.000031132 0.000040377 -0.000067663 9 1 0.000041104 -0.000049148 0.000048466 10 1 0.000259801 -0.000545794 -0.000411786 11 1 -0.000117654 -0.000246696 0.000775053 12 1 0.000017562 0.000022096 0.000091155 13 6 0.000636228 0.000449118 0.000521635 14 1 0.000171663 0.000234425 -0.000423102 15 1 -0.000584726 -0.000662080 0.000082765 16 1 0.000075595 0.000076063 -0.000060195 17 6 -0.000700955 -0.000669893 0.000252528 18 1 0.000096045 -0.000460614 -0.000150325 19 1 0.000865827 0.000635664 0.000064819 20 1 -0.000122380 0.000284351 -0.000080773 21 6 0.000238657 0.000052013 0.000040084 22 1 -0.000056556 -0.000095759 0.000021093 23 1 0.000008022 -0.000057434 -0.000036502 24 1 -0.000050685 0.000055551 0.000017511 25 6 -0.000056567 0.000070186 -0.000042281 26 1 0.000073859 -0.000123798 0.000042529 27 1 -0.000027744 0.000021949 -0.000050106 28 6 -0.000078225 0.000039749 0.000008308 29 1 -0.000012953 -0.000012049 -0.000037312 30 1 0.000019484 -0.000011407 -0.000000801 31 6 0.000028911 -0.000162005 0.000098894 32 1 -0.000013698 -0.000058752 -0.000119615 33 6 -0.000227253 0.000126126 0.000147744 34 6 -0.000059813 -0.000246560 0.000089536 35 1 -0.000021861 0.000056532 -0.000029749 36 1 -0.000042547 0.000113675 -0.000075383 37 1 0.000070468 0.000058285 -0.000038537 38 6 -0.000071207 -0.000048665 0.000353787 39 1 -0.000014878 -0.000016570 -0.000220664 40 7 -0.002545741 0.002691313 0.000151930 41 1 0.000095711 0.000021556 0.000550073 42 1 0.000698614 -0.002131019 0.000645697 43 1 0.001734208 -0.000457573 -0.001188078 44 1 0.000445385 0.000400805 -0.000132935 45 1 -0.000082895 -0.000080397 0.000062936 46 6 0.000060467 0.000180187 -0.000108368 47 1 -0.000089605 -0.000203923 0.000085503 48 1 -0.000009228 -0.000002612 0.000001634 49 6 -0.000016224 0.000017395 0.000028049 50 6 0.000369171 0.000151628 -0.000202300 51 1 -0.000002611 -0.000497045 -0.000073036 52 1 -0.000614733 0.000230593 -0.000111428 53 1 0.000192404 0.000079347 0.000362698 54 6 -0.000106197 -0.000065000 0.000103615 55 1 0.000075333 0.000063450 -0.000040064 56 6 -0.000088308 -0.000030739 0.000152502 57 1 -0.000003424 -0.000011133 -0.000028185 58 1 -0.000040040 -0.000012422 0.000014708 59 17 -0.000088332 0.000037782 -0.000113824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691313 RMS 0.000437982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 20 Point Number: 209 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13862 NET REACTION COORDINATE UP TO THIS POINT = 30.35428 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.953562 0.040534 -0.205487 2 6 0 -2.573232 0.927822 -0.262567 3 6 0 -1.604899 0.152859 0.506583 4 6 0 -1.152228 -1.106661 -0.091903 5 6 0 -2.436479 -2.017239 -0.031980 6 6 0 -3.607461 -1.358577 -0.733813 7 1 0 -2.303835 0.848768 -1.322031 8 1 0 -0.871609 -0.987625 -1.140039 9 1 0 -0.339978 -1.576413 0.464562 10 1 0 -2.163686 -2.961695 -0.511446 11 1 0 -2.669339 -2.250839 1.012192 12 1 0 -3.388737 -1.285947 -1.806650 13 6 0 -4.954424 0.696414 -1.161229 14 1 0 -4.522790 0.874104 -2.150574 15 1 0 -5.800817 0.012893 -1.283638 16 1 0 -5.351033 1.637709 -0.776867 17 6 0 -4.557601 -0.006079 1.197823 18 1 0 -4.743096 0.997235 1.589505 19 1 0 -5.520002 -0.519110 1.147797 20 1 0 -3.942817 -0.544245 1.922491 21 6 0 -1.350289 0.343985 1.948481 22 1 0 -0.289876 0.589002 2.080930 23 1 0 -1.949790 1.121625 2.414500 24 1 0 -1.491676 -0.607982 2.474093 25 6 0 -2.723604 2.400382 0.099292 26 1 0 -3.640884 2.791771 -0.343951 27 1 0 -2.820530 2.546450 1.179074 28 6 0 -1.535139 3.207918 -0.455782 29 1 0 -1.527499 3.111004 -1.546052 30 1 0 -1.713041 4.267297 -0.238740 31 6 0 0.657931 2.061456 -0.633959 32 1 0 0.329491 1.777489 -1.635333 33 6 0 -0.196897 2.804494 0.105090 34 6 0 0.139552 3.367680 1.457056 35 1 0 -0.737287 3.402228 2.111512 36 1 0 0.931671 2.821273 1.971703 37 1 0 0.482795 4.404066 1.349772 38 6 0 2.076096 1.701928 -0.313014 39 1 0 2.298313 1.832247 0.749734 40 7 0 -6.482848 -3.321571 -0.666373 41 1 0 -6.725732 -3.464085 -1.640612 42 1 0 -6.249293 -4.239654 -0.292671 43 1 0 -7.331234 -3.026180 -0.198380 44 1 0 -4.501028 -1.992544 -0.639911 45 1 0 2.716897 2.420992 -0.841174 46 6 0 2.465920 0.279141 -0.746491 47 1 0 1.876889 -0.447113 -0.175665 48 1 0 2.196871 0.146156 -1.803608 49 6 0 3.934821 -0.027285 -0.573033 50 6 0 4.862746 0.681285 -1.518097 51 1 0 4.882739 1.760777 -1.330275 52 1 0 5.889537 0.321835 -1.457072 53 1 0 4.526157 0.544934 -2.551955 54 6 0 4.318672 -0.893696 0.377455 55 1 0 3.549504 -1.365905 0.985714 56 6 0 5.705631 -1.315876 0.705984 57 1 0 5.920352 -1.182489 1.767248 58 1 0 6.466782 -0.796489 0.128411 59 17 0 5.931629 -3.083918 0.389672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3316129 0.0985596 0.0823743 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2008.9212097687 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000069 -0.000017 0.000004 Rot= 1.000000 0.000006 0.000008 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97247355 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14330903D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99758384D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130958 -0.000008040 0.000076080 2 6 -0.000027362 0.000002368 -0.000088601 3 6 0.000054526 0.000077318 -0.000014576 4 6 0.000119192 0.000156882 -0.000159026 5 6 0.000315754 -0.000553692 0.000242619 6 6 0.000625844 0.000250906 0.000083246 7 1 -0.000115290 -0.000019903 0.000013238 8 1 -0.000005945 0.000015153 -0.000040302 9 1 0.000023798 -0.000028087 0.000011994 10 1 -0.000152741 0.000340829 0.000211000 11 1 0.000039183 0.000121528 -0.000637953 12 1 -0.000045219 -0.000063782 -0.000054851 13 6 -0.000508730 -0.000494807 -0.000305205 14 1 -0.000126074 -0.000137908 0.000327963 15 1 0.000399939 0.000556122 -0.000024650 16 1 0.000017634 -0.000109280 0.000022753 17 6 0.000825083 0.000644327 0.000070829 18 1 0.000033968 0.000068470 0.000011235 19 1 -0.000557282 -0.000531329 -0.000040616 20 1 -0.000066450 -0.000127822 -0.000028638 21 6 0.000228644 0.000026357 0.000037267 22 1 -0.000103417 -0.000122449 0.000013268 23 1 0.000015155 -0.000015621 -0.000011677 24 1 -0.000078074 0.000137530 -0.000018333 25 6 -0.000194741 0.000056092 0.000056926 26 1 0.000169527 0.000023601 0.000069853 27 1 0.000085921 -0.000054100 -0.000265720 28 6 -0.000117431 0.000048289 -0.000033942 29 1 0.000011596 0.000013755 -0.000004737 30 1 -0.000001331 -0.000004260 0.000000718 31 6 -0.000241323 -0.000101701 0.000078635 32 1 0.000018297 0.000036802 0.000078557 33 6 -0.000068138 -0.000051097 -0.000009056 34 6 -0.000137739 0.000285444 0.000183848 35 1 0.000385156 0.000011332 -0.000253297 36 1 -0.000111138 0.000172911 -0.000055636 37 1 -0.000157911 -0.000479669 0.000069116 38 6 -0.000191010 -0.000276867 0.000104260 39 1 0.000009607 -0.000000624 0.000110014 40 7 0.002234369 -0.003088550 0.000730686 41 1 -0.000137912 0.000078215 -0.000472556 42 1 -0.000968005 0.003063642 -0.000884981 43 1 -0.001147844 0.000079149 0.000771707 44 1 -0.000190762 -0.000083062 -0.000010314 45 1 0.000029032 0.000036756 -0.000001339 46 6 -0.000231014 -0.000289285 0.000043068 47 1 0.000203447 0.000331936 -0.000166941 48 1 0.000018307 0.000024012 0.000073031 49 6 -0.000061942 0.000044300 0.000031818 50 6 -0.000010024 0.000034317 -0.000309844 51 1 0.000052123 -0.000380901 -0.000055420 52 1 -0.000190952 0.000129809 -0.000069630 53 1 0.000162381 0.000140568 0.000381247 54 6 0.000069277 0.000116666 -0.000032243 55 1 -0.000163968 -0.000137861 0.000127520 56 6 -0.000047441 -0.000013094 0.000154604 57 1 0.000017411 -0.000003295 -0.000023205 58 1 -0.000020650 -0.000014174 0.000011426 59 17 -0.000118266 0.000065873 -0.000125239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003088550 RMS 0.000445500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 20 Point Number: 210 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13729 NET REACTION COORDINATE UP TO THIS POINT = 30.49158 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.952259 0.039989 -0.205140 2 6 0 -2.574089 0.928542 -0.263414 3 6 0 -1.603718 0.154878 0.504879 4 6 0 -1.149709 -1.103938 -0.095252 5 6 0 -2.431945 -2.017321 -0.034358 6 6 0 -3.604254 -1.358046 -0.733876 7 1 0 -2.307044 0.849472 -1.323313 8 1 0 -0.871751 -0.982560 -1.144263 9 1 0 -0.334472 -1.572510 0.458323 10 1 0 -2.158246 -2.960041 -0.516033 11 1 0 -2.663955 -2.252945 1.008527 12 1 0 -3.388020 -1.285992 -1.807326 13 6 0 -4.955329 0.694081 -1.160226 14 1 0 -4.524484 0.872384 -2.149113 15 1 0 -5.800314 0.012152 -1.283096 16 1 0 -5.352006 1.634289 -0.774332 17 6 0 -4.554555 -0.006535 1.198847 18 1 0 -4.738968 0.996089 1.591583 19 1 0 -5.517250 -0.523429 1.149885 20 1 0 -3.939593 -0.547038 1.921548 21 6 0 -1.347764 0.344875 1.947082 22 1 0 -0.287092 0.590678 2.078960 23 1 0 -1.947941 1.121661 2.413892 24 1 0 -1.488253 -0.607492 2.472245 25 6 0 -2.724123 2.400982 0.098500 26 1 0 -3.641372 2.793379 -0.342339 27 1 0 -2.818076 2.546031 1.177689 28 6 0 -1.536204 3.209044 -0.456581 29 1 0 -1.528050 3.113125 -1.546972 30 1 0 -1.714096 4.268221 -0.238647 31 6 0 0.655587 2.059282 -0.632393 32 1 0 0.327898 1.774315 -1.633645 33 6 0 -0.198647 2.804791 0.105079 34 6 0 0.138519 3.368263 1.456575 35 1 0 -0.739647 3.412244 2.107112 36 1 0 0.923669 2.816504 1.975518 37 1 0 0.491614 4.400065 1.348772 38 6 0 2.073000 1.698866 -0.308465 39 1 0 2.290280 1.822927 0.756935 40 7 0 -6.481572 -3.320297 -0.664741 41 1 0 -6.730021 -3.463698 -1.638048 42 1 0 -6.250928 -4.227812 -0.286541 43 1 0 -7.330076 -3.024781 -0.191787 44 1 0 -4.498032 -1.992022 -0.640749 45 1 0 2.716018 2.422211 -0.829364 46 6 0 2.465187 0.278425 -0.747834 47 1 0 1.875850 -0.449468 -0.181122 48 1 0 2.198366 0.149694 -1.805937 49 6 0 3.934059 -0.027409 -0.572553 50 6 0 4.862102 0.679873 -1.518122 51 1 0 4.866451 1.761871 -1.345380 52 1 0 5.893230 0.335268 -1.442205 53 1 0 4.537332 0.525083 -2.553128 54 6 0 4.317234 -0.893508 0.378518 55 1 0 3.547144 -1.366326 0.985913 56 6 0 5.703720 -1.316369 0.708502 57 1 0 5.916409 -1.185597 1.770506 58 1 0 6.465945 -0.795765 0.133586 59 17 0 5.930451 -3.083799 0.388805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3317879 0.0986109 0.0824165 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2009.3109867052 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000048 -0.000007 0.000083 Rot= 1.000000 0.000003 -0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97247853 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13980992D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99854900D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006631 0.000082589 0.000098813 2 6 0.000100620 0.000133663 -0.000130041 3 6 0.000400086 -0.000184287 -0.000060419 4 6 0.000223744 0.000281373 -0.000277540 5 6 0.000265672 0.000051756 -0.000328931 6 6 0.000164423 -0.000302502 -0.000198382 7 1 0.000101038 -0.000002189 -0.000033513 8 1 -0.000055038 -0.000080865 0.000219158 9 1 -0.000156709 0.000063152 0.000011465 10 1 -0.000157716 0.000181598 0.000118509 11 1 0.000031999 0.000028221 -0.000006821 12 1 0.000089872 0.000107936 0.000005090 13 6 0.000482390 0.000162777 0.000162793 14 1 0.000044461 0.000037455 -0.000030827 15 1 -0.000507483 -0.000416001 -0.000014437 16 1 -0.000050651 0.000188223 -0.000003771 17 6 -0.000215995 -0.000817420 -0.000125296 18 1 -0.000163562 0.000204207 0.000101034 19 1 0.000416209 0.000419501 -0.000014368 20 1 0.000128232 0.000043317 0.000082659 21 6 0.000289679 0.000169947 -0.000101059 22 1 -0.000372338 -0.000180372 -0.000005977 23 1 0.000097653 -0.000037233 0.000008803 24 1 -0.000085593 0.000133483 -0.000071043 25 6 0.000114580 -0.000050982 -0.000171518 26 1 -0.000226668 0.000072682 -0.000125375 27 1 -0.000082263 0.000063365 0.000378552 28 6 -0.000005284 0.000028216 -0.000093797 29 1 0.000001545 -0.000021985 0.000030390 30 1 -0.000009020 0.000000753 0.000000924 31 6 -0.000179547 -0.000073673 0.000117644 32 1 0.000011162 0.000052258 0.000037405 33 6 0.000050497 -0.000148578 -0.000166705 34 6 -0.000142587 -0.000189853 -0.000007554 35 1 -0.000081329 0.000020909 0.000128137 36 1 0.000058307 -0.000002901 0.000007324 37 1 0.000045611 0.000231508 -0.000088715 38 6 0.000030985 -0.000048341 0.000446166 39 1 -0.000018191 -0.000027126 -0.000425327 40 7 -0.002006456 0.004157228 -0.000562496 41 1 0.000149192 -0.000253568 0.000217008 42 1 0.001299776 -0.003943363 0.001043507 43 1 0.000536011 0.000167489 -0.000544022 44 1 -0.000076493 -0.000155445 0.000142886 45 1 -0.000219193 -0.000248219 0.000184464 46 6 0.000048619 0.000200376 -0.000112139 47 1 -0.000049053 -0.000108852 0.000051952 48 1 -0.000000741 0.000024766 0.000032945 49 6 -0.000059410 -0.000015984 0.000028707 50 6 0.000278586 -0.000010636 -0.000267112 51 1 0.000026086 -0.000284418 -0.000025334 52 1 -0.000380927 0.000132261 -0.000112629 53 1 0.000131698 0.000119241 0.000332983 54 6 -0.000123250 -0.000049586 0.000112855 55 1 0.000025122 0.000010630 -0.000016184 56 6 -0.000099402 -0.000023346 0.000221166 57 1 0.000017454 0.000013881 -0.000037657 58 1 0.000002918 -0.000003822 -0.000019975 59 17 -0.000132699 0.000096787 -0.000144375 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157228 RMS 0.000508996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt211 Step number 1 out of a maximum of 20 Point Number: 211 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13710 NET REACTION COORDINATE UP TO THIS POINT = 30.62868 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.950757 0.039592 -0.205170 2 6 0 -2.573378 0.928961 -0.264192 3 6 0 -1.601186 0.156111 0.503080 4 6 0 -1.147463 -1.102029 -0.097805 5 6 0 -2.428888 -2.015749 -0.036769 6 6 0 -3.602088 -1.358096 -0.735395 7 1 0 -2.306566 0.850600 -1.324333 8 1 0 -0.869887 -0.980341 -1.146396 9 1 0 -0.332085 -1.569964 0.455215 10 1 0 -2.156153 -2.958379 -0.517029 11 1 0 -2.660155 -2.250126 1.005832 12 1 0 -3.386431 -1.284310 -1.808913 13 6 0 -4.956345 0.692760 -1.158897 14 1 0 -4.525883 0.872664 -2.147614 15 1 0 -5.800478 0.006897 -1.281533 16 1 0 -5.356528 1.632315 -0.773174 17 6 0 -4.551539 -0.008981 1.199599 18 1 0 -4.739804 0.994215 1.593118 19 1 0 -5.512847 -0.526994 1.152372 20 1 0 -3.932585 -0.546890 1.921732 21 6 0 -1.347110 0.345480 1.945380 22 1 0 -0.285977 0.586087 2.079915 23 1 0 -1.944448 1.124558 2.411761 24 1 0 -1.492920 -0.606601 2.469763 25 6 0 -2.725008 2.401203 0.097987 26 1 0 -3.642366 2.793675 -0.344729 27 1 0 -2.820643 2.546726 1.177920 28 6 0 -1.536727 3.209338 -0.456911 29 1 0 -1.528689 3.113749 -1.547197 30 1 0 -1.714337 4.268530 -0.238590 31 6 0 0.654013 2.057624 -0.631192 32 1 0 0.327045 1.773467 -1.632555 33 6 0 -0.199893 2.803910 0.105125 34 6 0 0.137076 3.368795 1.456247 35 1 0 -0.742379 3.421167 2.105021 36 1 0 0.917351 2.813649 1.979157 37 1 0 0.497484 4.398371 1.345091 38 6 0 2.070340 1.695753 -0.304181 39 1 0 2.283671 1.813838 0.762112 40 7 0 -6.483176 -3.316793 -0.661582 41 1 0 -6.736895 -3.454715 -1.633798 42 1 0 -6.246610 -4.238211 -0.293537 43 1 0 -7.326714 -3.021688 -0.182319 44 1 0 -4.494889 -1.994858 -0.638940 45 1 0 2.714778 2.421175 -0.818269 46 6 0 2.464887 0.278126 -0.749632 47 1 0 1.874337 -0.454703 -0.189108 48 1 0 2.201231 0.155210 -1.809529 49 6 0 3.933738 -0.027445 -0.572311 50 6 0 4.862157 0.678895 -1.518305 51 1 0 4.848970 1.763831 -1.361749 52 1 0 5.897397 0.349942 -1.427098 53 1 0 4.549439 0.503899 -2.554198 54 6 0 4.315910 -0.893661 0.379169 55 1 0 3.544702 -1.367976 0.984712 56 6 0 5.702114 -1.316477 0.711067 57 1 0 5.912186 -1.188041 1.773893 58 1 0 6.465471 -0.794320 0.139043 59 17 0 5.930129 -3.083209 0.388284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3320209 0.0986393 0.0824470 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2009.5734363096 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000011 -0.000071 0.000048 Rot= 1.000000 0.000004 0.000003 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97248484 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13896176D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99980856D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312865 0.000106853 0.000131303 2 6 -0.000063991 0.000155112 -0.000217820 3 6 -0.000068114 0.000220329 -0.000139701 4 6 0.000268934 0.000217969 -0.000224271 5 6 0.000275166 0.000472701 -0.000259658 6 6 -0.000331090 -0.000415072 0.000091294 7 1 0.000035971 0.000022686 0.000018652 8 1 0.000032094 -0.000014514 -0.000078670 9 1 0.000069777 -0.000127799 0.000142057 10 1 0.000112205 -0.000305362 -0.000191289 11 1 -0.000104302 -0.000128623 0.000427107 12 1 -0.000084131 -0.000070814 0.000047564 13 6 -0.000327166 -0.000343839 0.000223921 14 1 -0.000042281 0.000003187 -0.000109935 15 1 0.000368136 0.000356002 0.000023280 16 1 0.000205265 -0.000213487 -0.000005371 17 6 0.000257636 0.000276835 0.000415497 18 1 0.000187205 -0.000588483 -0.000252922 19 1 0.000110133 -0.000028857 -0.000071735 20 1 -0.000300342 0.000190307 -0.000134830 21 6 0.000402765 0.000027055 0.000060598 22 1 -0.000126271 -0.000158955 0.000017796 23 1 0.000009450 -0.000018716 -0.000041566 24 1 -0.000074522 0.000148515 -0.000032442 25 6 -0.000245024 0.000254805 -0.000050196 26 1 0.000213755 -0.000186491 0.000148306 27 1 0.000008362 -0.000030155 -0.000248944 28 6 -0.000141947 0.000068757 0.000053523 29 1 0.000003764 -0.000048194 -0.000052956 30 1 0.000020112 -0.000031720 -0.000004143 31 6 0.000093863 -0.000333063 0.000143954 32 1 0.000020872 -0.000048572 -0.000156513 33 6 -0.000340413 0.000236806 0.000276992 34 6 -0.000100958 0.000116001 0.000066141 35 1 0.000083008 -0.000023358 -0.000101100 36 1 0.000049125 0.000055149 -0.000048101 37 1 -0.000052007 -0.000134571 0.000036988 38 6 -0.000323603 -0.000505919 0.000428849 39 1 0.000017283 0.000059525 -0.000046044 40 7 0.001845078 -0.003949022 0.001675169 41 1 -0.000149819 0.000046735 -0.000387221 42 1 -0.001360954 0.004303236 -0.001408535 43 1 -0.000342398 -0.000272361 0.000281205 44 1 0.000360820 0.000403763 -0.000230561 45 1 0.000132918 0.000197747 -0.000097152 46 6 -0.000179349 -0.000312521 -0.000294952 47 1 0.000207780 0.000297824 -0.000133093 48 1 0.000035643 0.000012517 0.000204419 49 6 -0.000038350 -0.000025214 0.000077512 50 6 0.000262702 0.000190716 -0.000289092 51 1 0.000100407 -0.000674319 -0.000094285 52 1 -0.000566203 0.000219093 -0.000139774 53 1 0.000217935 0.000198276 0.000500141 54 6 -0.000242027 -0.000126702 0.000138745 55 1 0.000222736 0.000178475 -0.000123355 56 6 -0.000201260 -0.000032374 0.000280947 57 1 0.000031656 0.000021120 -0.000054760 58 1 -0.000024984 -0.000022061 -0.000027172 59 17 -0.000118181 0.000113040 -0.000163803 ------------------------------------------------------------------- Cartesian Forces: Max 0.004303236 RMS 0.000541420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt212 Step number 1 out of a maximum of 20 Point Number: 212 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13672 NET REACTION COORDINATE UP TO THIS POINT = 30.76540 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.950370 0.038489 -0.204326 2 6 0 -2.573440 0.930475 -0.265598 3 6 0 -1.599702 0.158823 0.500768 4 6 0 -1.144547 -1.099204 -0.100604 5 6 0 -2.424757 -2.014790 -0.038803 6 6 0 -3.600981 -1.358860 -0.734882 7 1 0 -2.307176 0.852451 -1.325859 8 1 0 -0.866972 -0.977265 -1.149261 9 1 0 -0.328646 -1.566406 0.452546 10 1 0 -2.149827 -2.956372 -0.522539 11 1 0 -2.652309 -2.252757 1.005360 12 1 0 -3.386478 -1.284544 -1.808561 13 6 0 -4.956752 0.690931 -1.156526 14 1 0 -4.528806 0.873197 -2.146395 15 1 0 -5.799649 0.005192 -1.278309 16 1 0 -5.356466 1.628881 -0.768318 17 6 0 -4.549449 -0.011014 1.200956 18 1 0 -4.737393 0.990743 1.593772 19 1 0 -5.509572 -0.530852 1.154325 20 1 0 -3.929745 -0.547579 1.922610 21 6 0 -1.344448 0.346637 1.943290 22 1 0 -0.280439 0.573524 2.079146 23 1 0 -1.933621 1.132608 2.408226 24 1 0 -1.502834 -0.603455 2.467629 25 6 0 -2.726759 2.402668 0.095782 26 1 0 -3.643411 2.793011 -0.349976 27 1 0 -2.826088 2.549193 1.175278 28 6 0 -1.537525 3.210632 -0.457557 29 1 0 -1.528211 3.114655 -1.547962 30 1 0 -1.714762 4.269884 -0.239552 31 6 0 0.652289 2.054906 -0.628791 32 1 0 0.326741 1.769878 -1.630791 33 6 0 -0.201452 2.804557 0.105770 34 6 0 0.135844 3.371280 1.456016 35 1 0 -0.743017 3.424544 2.104697 36 1 0 0.916204 2.817742 1.979391 37 1 0 0.495405 4.400309 1.342967 38 6 0 2.067731 1.691944 -0.299163 39 1 0 2.276405 1.803091 0.769197 40 7 0 -6.482062 -3.316267 -0.660449 41 1 0 -6.744035 -3.448666 -1.631941 42 1 0 -6.246385 -4.229343 -0.295606 43 1 0 -7.322555 -3.023658 -0.172581 44 1 0 -4.492146 -1.995083 -0.640466 45 1 0 2.714515 2.422798 -0.805086 46 6 0 2.464730 0.277082 -0.752056 47 1 0 1.873446 -0.458500 -0.196817 48 1 0 2.203768 0.159340 -1.812889 49 6 0 3.933325 -0.028002 -0.572331 50 6 0 4.862305 0.677643 -1.518061 51 1 0 4.839446 1.762834 -1.372148 52 1 0 5.898754 0.358497 -1.416868 53 1 0 4.558942 0.490452 -2.554020 54 6 0 4.314357 -0.893827 0.379835 55 1 0 3.542927 -1.365286 0.985105 56 6 0 5.699764 -1.317147 0.713749 57 1 0 5.907529 -1.190900 1.777288 58 1 0 6.464081 -0.793562 0.144343 59 17 0 5.929293 -3.083177 0.387348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3321290 0.0986795 0.0824756 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2009.8316691938 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000055 0.000012 0.000058 Rot= 1.000000 0.000004 0.000003 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97251988 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14068459D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289998 0.000044387 0.000002925 2 6 -0.000206842 -0.000133755 -0.000002251 3 6 0.000336900 0.000042552 -0.000162129 4 6 -0.000022124 0.000344931 -0.000125334 5 6 0.000350828 -0.000471890 0.000092155 6 6 0.000897762 0.000298323 -0.000169174 7 1 -0.000054492 -0.000054627 -0.000008192 8 1 -0.000020300 -0.000002397 -0.000019450 9 1 0.000004354 -0.000057286 0.000066350 10 1 -0.000202401 0.000265869 0.000221937 11 1 -0.000046968 0.000111424 -0.000530910 12 1 0.000018685 0.000020435 -0.000004747 13 6 0.000068681 -0.000029282 -0.000073909 14 1 -0.000028260 -0.000109161 0.000217464 15 1 -0.000235411 -0.000089395 -0.000082892 16 1 -0.000062696 0.000201584 0.000037859 17 6 0.000420533 -0.000318233 -0.000099452 18 1 -0.000153517 0.000350649 0.000149313 19 1 -0.000055646 0.000004728 -0.000048581 20 1 -0.000029678 -0.000040537 0.000011158 21 6 0.000415071 0.000207221 -0.000126833 22 1 -0.000224823 -0.000134791 0.000025220 23 1 0.000017618 -0.000009370 0.000048038 24 1 -0.000101612 0.000091780 0.000006842 25 6 -0.000261612 0.000091563 -0.000061507 26 1 0.000201520 -0.000013710 0.000118562 27 1 0.000099656 -0.000058962 -0.000246716 28 6 -0.000109599 0.000034363 -0.000079101 29 1 -0.000016182 -0.000014639 0.000051626 30 1 -0.000001887 -0.000007907 -0.000009600 31 6 -0.000357811 0.000055672 0.000223919 32 1 -0.000001585 0.000049054 0.000115091 33 6 0.000047193 -0.000245162 -0.000029945 34 6 -0.000237168 -0.000053318 -0.000239098 35 1 -0.000193367 -0.000025140 0.000077235 36 1 0.000273605 -0.000149875 0.000083798 37 1 0.000095433 0.000237570 -0.000013290 38 6 0.000084595 -0.000092026 0.000396410 39 1 0.000019673 -0.000005007 -0.000262936 40 7 -0.001302530 0.003114292 -0.000538474 41 1 0.000160814 -0.000214316 0.000374373 42 1 0.000894465 -0.002877188 0.000663616 43 1 0.000225409 0.000099147 -0.000340333 44 1 -0.000439457 -0.000311326 0.000177818 45 1 -0.000292696 -0.000361360 0.000156097 46 6 -0.000063611 0.000096519 -0.000104761 47 1 0.000076222 0.000077996 -0.000011665 48 1 0.000007666 0.000042160 0.000045705 49 6 -0.000025222 0.000036106 -0.000077079 50 6 0.000051118 -0.000266567 -0.000198580 51 1 0.000010394 -0.000030125 0.000046659 52 1 0.000005222 0.000026729 -0.000065846 53 1 0.000042097 0.000142118 0.000148240 54 6 0.000200583 0.000280136 -0.000128555 55 1 -0.000358103 -0.000309845 0.000278922 56 6 -0.000101170 -0.000006186 0.000253546 57 1 0.000041344 -0.000002298 -0.000064163 58 1 -0.000002761 -0.000032560 -0.000022341 59 17 -0.000147905 0.000160935 -0.000143037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114292 RMS 0.000391791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt213 Step number 1 out of a maximum of 20 Point Number: 213 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13588 NET REACTION COORDINATE UP TO THIS POINT = 30.90128 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.948116 0.038364 -0.204514 2 6 0 -2.574547 0.930384 -0.266562 3 6 0 -1.597810 0.160652 0.499032 4 6 0 -1.142596 -1.097319 -0.102506 5 6 0 -2.421143 -2.014731 -0.041409 6 6 0 -3.597339 -1.357991 -0.736306 7 1 0 -2.309520 0.851946 -1.327076 8 1 0 -0.865875 -0.974160 -1.151572 9 1 0 -0.325137 -1.563587 0.449533 10 1 0 -2.146314 -2.955404 -0.525752 11 1 0 -2.650193 -2.253314 1.000901 12 1 0 -3.385587 -1.284183 -1.810507 13 6 0 -4.958543 0.689137 -1.155082 14 1 0 -4.531699 0.871259 -2.144852 15 1 0 -5.800638 0.001473 -1.275883 16 1 0 -5.360097 1.626655 -0.766507 17 6 0 -4.546313 -0.012820 1.201379 18 1 0 -4.739212 0.988981 1.595158 19 1 0 -5.504761 -0.537373 1.155363 20 1 0 -3.924977 -0.547791 1.922894 21 6 0 -1.341896 0.348461 1.941372 22 1 0 -0.273625 0.553013 2.080441 23 1 0 -1.917593 1.145816 2.404012 24 1 0 -1.521287 -0.597862 2.466902 25 6 0 -2.727650 2.402760 0.094051 26 1 0 -3.643673 2.793878 -0.350631 27 1 0 -2.825538 2.549200 1.172765 28 6 0 -1.538384 3.210906 -0.458495 29 1 0 -1.527768 3.115182 -1.548849 30 1 0 -1.715629 4.270246 -0.240669 31 6 0 0.650356 2.053059 -0.626368 32 1 0 0.325175 1.767469 -1.628097 33 6 0 -0.203110 2.804152 0.106580 34 6 0 0.134495 3.371846 1.455886 35 1 0 -0.742995 3.416990 2.106997 36 1 0 0.921117 2.823590 1.975636 37 1 0 0.485572 4.403909 1.343899 38 6 0 2.065353 1.688890 -0.295295 39 1 0 2.272514 1.795319 0.773602 40 7 0 -6.482865 -3.312556 -0.657313 41 1 0 -6.753844 -3.434637 -1.627114 42 1 0 -6.238445 -4.236523 -0.307830 43 1 0 -7.318425 -3.028566 -0.157237 44 1 0 -4.489510 -1.995656 -0.638810 45 1 0 2.712210 2.420794 -0.797340 46 6 0 2.464103 0.276234 -0.753559 47 1 0 1.872734 -0.462258 -0.202129 48 1 0 2.204967 0.162919 -1.815475 49 6 0 3.932727 -0.028696 -0.572547 50 6 0 4.862790 0.676042 -1.517717 51 1 0 4.838012 1.761344 -1.372768 52 1 0 5.899734 0.358953 -1.414448 53 1 0 4.561693 0.488319 -2.553637 54 6 0 4.312889 -0.893633 0.380722 55 1 0 3.539902 -1.368572 0.984097 56 6 0 5.698003 -1.316988 0.716029 57 1 0 5.904403 -1.192535 1.780014 58 1 0 6.462925 -0.792473 0.148340 59 17 0 5.928520 -3.082358 0.386831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3323987 0.0987159 0.0825117 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2010.1749049980 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000010 -0.000137 0.000039 Rot= 1.000000 -0.000014 -0.000000 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97255043 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14365002D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456441 0.000131076 0.000174638 2 6 0.000178534 0.000194552 -0.000171701 3 6 0.000236468 0.000175711 -0.000164320 4 6 0.000344718 0.000190517 -0.000208829 5 6 0.000327167 0.000281586 -0.000532732 6 6 -0.000671102 -0.000803070 0.000026949 7 1 0.000101280 0.000026321 -0.000044978 8 1 -0.000037766 -0.000071187 0.000161896 9 1 -0.000101342 -0.000001074 0.000015899 10 1 -0.000072158 0.000024525 0.000025649 11 1 -0.000026664 -0.000058353 0.000331907 12 1 0.000051708 0.000072122 0.000007986 13 6 0.000000656 -0.000269425 0.000335455 14 1 0.000015797 0.000057310 -0.000148391 15 1 0.000067213 0.000068323 -0.000000077 16 1 0.000149363 -0.000033073 -0.000031300 17 6 -0.000224091 -0.000159635 0.000170138 18 1 0.000108564 -0.000389249 -0.000199400 19 1 0.000327265 0.000291749 -0.000074423 20 1 0.000004863 0.000090994 0.000017614 21 6 0.000629030 0.000160697 0.000051126 22 1 -0.000406160 -0.000136488 0.000029563 23 1 0.000072423 -0.000139126 -0.000053285 24 1 -0.000033618 0.000247127 -0.000097124 25 6 0.000128807 0.000007643 -0.000258238 26 1 -0.000215720 0.000033729 -0.000096445 27 1 -0.000090118 0.000006588 0.000343158 28 6 0.000017875 0.000013478 -0.000047422 29 1 -0.000011657 -0.000051077 0.000016690 30 1 -0.000000948 -0.000062973 0.000018229 31 6 -0.000066272 -0.000312985 0.000138138 32 1 0.000001767 0.000010558 -0.000028328 33 6 -0.000080990 0.000048783 -0.000015804 34 6 -0.000221787 -0.000095431 -0.000026420 35 1 -0.000157843 0.000039611 0.000194332 36 1 0.000099442 -0.000136004 0.000082606 37 1 0.000050047 0.000241231 -0.000118033 38 6 -0.000247846 -0.000545611 0.000381731 39 1 0.000016593 0.000057181 -0.000138070 40 7 0.001020420 -0.002134745 0.001251785 41 1 -0.000112938 -0.000040085 -0.000193399 42 1 -0.000727733 0.002400459 -0.000905556 43 1 -0.000190585 -0.000104155 0.000012002 44 1 0.000480130 0.000370033 -0.000138979 45 1 0.000106640 0.000144296 -0.000065349 46 6 -0.000109196 -0.000042740 -0.000200077 47 1 0.000090124 0.000115899 -0.000076885 48 1 0.000012274 0.000021844 0.000163182 49 6 -0.000090952 -0.000033528 -0.000034390 50 6 0.000158320 0.000102142 0.000166307 51 1 0.000053773 0.000014395 0.000019103 52 1 -0.000070996 -0.000021515 -0.000038455 53 1 -0.000088797 -0.000012812 -0.000161437 54 6 -0.000458923 -0.000428701 0.000317839 55 1 0.000359772 0.000301642 -0.000204523 56 6 -0.000122918 -0.000021626 0.000216588 57 1 0.000033029 0.000014544 -0.000053417 58 1 0.000002452 0.000010487 -0.000009716 59 17 -0.000150952 0.000137514 -0.000133011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400459 RMS 0.000344147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt214 Step number 1 out of a maximum of 20 Point Number: 214 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13992 NET REACTION COORDINATE UP TO THIS POINT = 31.04120 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.948305 0.037241 -0.204152 2 6 0 -2.573302 0.931702 -0.268249 3 6 0 -1.594212 0.163783 0.496193 4 6 0 -1.139667 -1.094902 -0.104848 5 6 0 -2.417900 -2.012629 -0.043405 6 6 0 -3.596926 -1.359203 -0.736868 7 1 0 -2.309037 0.853537 -1.329091 8 1 0 -0.862055 -0.973389 -1.153332 9 1 0 -0.323578 -1.561390 0.448226 10 1 0 -2.143414 -2.953693 -0.526581 11 1 0 -2.645136 -2.251123 1.000171 12 1 0 -3.384597 -1.282559 -1.810911 13 6 0 -4.958954 0.687414 -1.153333 14 1 0 -4.534018 0.870834 -2.144135 15 1 0 -5.800377 -0.001076 -1.273814 16 1 0 -5.360652 1.624209 -0.763876 17 6 0 -4.544796 -0.014656 1.202106 18 1 0 -4.737761 0.986578 1.594390 19 1 0 -5.502455 -0.537836 1.156020 20 1 0 -3.921947 -0.547713 1.923847 21 6 0 -1.336987 0.351654 1.938497 22 1 0 -0.266208 0.536654 2.081210 23 1 0 -1.901074 1.158652 2.398572 24 1 0 -1.535037 -0.590621 2.464939 25 6 0 -2.729175 2.403660 0.092125 26 1 0 -3.644702 2.793841 -0.357057 27 1 0 -2.832209 2.550246 1.171556 28 6 0 -1.538611 3.211202 -0.458603 29 1 0 -1.527126 3.114569 -1.548784 30 1 0 -1.715365 4.270579 -0.241240 31 6 0 0.648464 2.049566 -0.623500 32 1 0 0.323346 1.764393 -1.625233 33 6 0 -0.204467 2.803286 0.108020 34 6 0 0.131538 3.373640 1.456900 35 1 0 -0.743699 3.410008 2.112666 36 1 0 0.925529 2.832854 1.973776 37 1 0 0.470778 4.410181 1.342270 38 6 0 2.063390 1.685403 -0.292669 39 1 0 2.270518 1.790552 0.776169 40 7 0 -6.482370 -3.311920 -0.655344 41 1 0 -6.762880 -3.426186 -1.624111 42 1 0 -6.235624 -4.233927 -0.315208 43 1 0 -7.314298 -3.033083 -0.145334 44 1 0 -4.486739 -1.997217 -0.639853 45 1 0 2.710112 2.419874 -0.793048 46 6 0 2.463375 0.274481 -0.754418 47 1 0 1.871969 -0.465140 -0.205009 48 1 0 2.204873 0.163398 -1.816519 49 6 0 3.931882 -0.030110 -0.572673 50 6 0 4.862779 0.675859 -1.516566 51 1 0 4.846336 1.759461 -1.362693 52 1 0 5.897058 0.350863 -1.420639 53 1 0 4.556662 0.498741 -2.552505 54 6 0 4.311154 -0.894572 0.381388 55 1 0 3.538758 -1.366281 0.985197 56 6 0 5.696160 -1.317167 0.717820 57 1 0 5.901930 -1.193485 1.781993 58 1 0 6.461160 -0.791318 0.151142 59 17 0 5.927565 -3.081898 0.386078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3325915 0.0987572 0.0825444 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2010.4904289222 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000008 0.000060 0.000055 Rot= 1.000000 0.000000 0.000001 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97258218 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14633513D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457432 -0.000052076 -0.000010086 2 6 -0.000417748 -0.000227297 0.000026519 3 6 0.000167531 0.000293127 -0.000163669 4 6 -0.000136585 0.000057594 -0.000048279 5 6 0.000059551 -0.000029213 0.000191119 6 6 0.000839285 0.000544894 -0.000095972 7 1 -0.000056812 -0.000036901 0.000016774 8 1 0.000031748 0.000062851 -0.000168375 9 1 0.000155167 -0.000078959 0.000081301 10 1 0.000058877 -0.000105057 -0.000093584 11 1 -0.000000634 0.000042340 -0.000140676 12 1 -0.000077726 -0.000094973 0.000039817 13 6 -0.000174976 -0.000154261 -0.000108633 14 1 0.000015962 -0.000032941 0.000131170 15 1 -0.000020917 0.000093516 -0.000001458 16 1 0.000003696 0.000102401 0.000006602 17 6 0.000657180 0.000066579 -0.000032582 18 1 -0.000019988 0.000254032 0.000129869 19 1 -0.000347723 -0.000299211 0.000015157 20 1 -0.000146208 -0.000004967 -0.000098278 21 6 0.000340806 0.000098581 0.000041205 22 1 -0.000175514 -0.000061265 -0.000002385 23 1 0.000077611 -0.000171316 -0.000067765 24 1 -0.000040915 0.000214664 -0.000079426 25 6 -0.000489957 0.000171108 -0.000043250 26 1 0.000389094 -0.000170370 0.000250566 27 1 0.000097858 -0.000034543 -0.000451466 28 6 -0.000087148 -0.000025189 0.000052013 29 1 -0.000000072 0.000005748 -0.000037804 30 1 0.000019279 0.000009423 0.000003537 31 6 -0.000169760 -0.000005627 0.000304732 32 1 -0.000026575 -0.000042785 -0.000089402 33 6 -0.000192111 0.000041186 0.000224085 34 6 -0.000041544 0.000105237 0.000005815 35 1 0.000051127 0.000029040 -0.000218707 36 1 0.000012373 0.000063063 -0.000041649 37 1 0.000004411 -0.000257499 0.000071463 38 6 0.000082607 -0.000020161 0.000022911 39 1 0.000012333 -0.000046704 0.000007341 40 7 -0.000718778 0.001326453 -0.000165535 41 1 0.000145722 -0.000065751 0.000415583 42 1 0.000372040 -0.001140239 0.000177898 43 1 0.000184872 -0.000005799 -0.000264017 44 1 -0.000325912 -0.000232705 0.000014921 45 1 -0.000192608 -0.000218634 0.000107463 46 6 -0.000090031 0.000029361 -0.000027539 47 1 0.000035333 -0.000030221 -0.000026017 48 1 0.000002743 0.000030795 0.000065473 49 6 -0.000024888 0.000024885 -0.000124223 50 6 -0.000343713 -0.000205725 0.000247980 51 1 0.000006331 0.000438386 0.000089123 52 1 0.000511168 -0.000213230 0.000086407 53 1 -0.000208295 -0.000055777 -0.000337492 54 6 0.000298419 0.000254005 -0.000145271 55 1 -0.000371245 -0.000300590 0.000287487 56 6 -0.000027744 0.000036766 0.000042579 57 1 0.000002586 -0.000025664 -0.000035756 58 1 -0.000063822 -0.000053743 0.000041410 59 17 -0.000103191 0.000103357 -0.000079024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326453 RMS 0.000235541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt215 Step number 1 out of a maximum of 20 Point Number: 215 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14049 NET REACTION COORDINATE UP TO THIS POINT = 31.18169 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945319 0.037791 -0.204821 2 6 0 -2.575075 0.931156 -0.269590 3 6 0 -1.591426 0.166183 0.493811 4 6 0 -1.136634 -1.093080 -0.106702 5 6 0 -2.413855 -2.011922 -0.044919 6 6 0 -3.592658 -1.357980 -0.737540 7 1 0 -2.310965 0.853135 -1.330599 8 1 0 -0.859834 -0.971201 -1.155838 9 1 0 -0.318946 -1.558509 0.445949 10 1 0 -2.138443 -2.952354 -0.530208 11 1 0 -2.640728 -2.251401 0.998335 12 1 0 -3.383011 -1.283247 -1.811992 13 6 0 -4.959298 0.685879 -1.153067 14 1 0 -4.535297 0.869834 -2.144038 15 1 0 -5.799722 -0.003414 -1.272930 16 1 0 -5.361896 1.622175 -0.763202 17 6 0 -4.541163 -0.014617 1.201736 18 1 0 -4.736663 0.986447 1.594626 19 1 0 -5.497955 -0.542355 1.156298 20 1 0 -3.917967 -0.546999 1.923217 21 6 0 -1.332871 0.354362 1.935766 22 1 0 -0.259786 0.520638 2.081867 23 1 0 -1.885774 1.170114 2.393326 24 1 0 -1.548906 -0.583658 2.462874 25 6 0 -2.730942 2.403241 0.090340 26 1 0 -3.646143 2.792916 -0.356194 27 1 0 -2.832126 2.549370 1.168773 28 6 0 -1.540391 3.211170 -0.459066 29 1 0 -1.527026 3.114885 -1.549400 30 1 0 -1.716986 4.270572 -0.241635 31 6 0 0.645375 2.046447 -0.620302 32 1 0 0.320356 1.759384 -1.621938 33 6 0 -0.207058 2.803045 0.109429 34 6 0 0.129716 3.373078 1.457385 35 1 0 -0.744342 3.399388 2.114768 36 1 0 0.930509 2.838223 1.969448 37 1 0 0.458959 4.412383 1.345599 38 6 0 2.060505 1.682010 -0.289893 39 1 0 2.268413 1.784938 0.778990 40 7 0 -6.482473 -3.308831 -0.652122 41 1 0 -6.770798 -3.414428 -1.619116 42 1 0 -6.230048 -4.236676 -0.324650 43 1 0 -7.310398 -3.037591 -0.132576 44 1 0 -4.482929 -1.997155 -0.639426 45 1 0 2.705868 2.416994 -0.789624 46 6 0 2.461816 0.272604 -0.754473 47 1 0 1.871508 -0.469222 -0.206822 48 1 0 2.203575 0.163529 -1.816569 49 6 0 3.930586 -0.031108 -0.572594 50 6 0 4.861836 0.675380 -1.515569 51 1 0 4.852109 1.758744 -1.353739 52 1 0 5.895485 0.343693 -1.425399 53 1 0 4.550106 0.507571 -2.551878 54 6 0 4.309824 -0.894698 0.382351 55 1 0 3.536639 -1.369298 0.985334 56 6 0 5.694742 -1.317019 0.718984 57 1 0 5.900357 -1.194459 1.783224 58 1 0 6.459560 -0.790623 0.152992 59 17 0 5.926604 -3.081232 0.385512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3329604 0.0988128 0.0825963 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2011.0779456939 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000046 -0.000112 0.000025 Rot= 1.000000 -0.000015 -0.000001 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97260614 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14494757D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292745 -0.000118293 0.000019592 2 6 0.000408817 0.000223843 -0.000167282 3 6 0.000257859 0.000178531 -0.000202430 4 6 0.000281363 0.000146647 -0.000081807 5 6 0.000397117 -0.000094663 -0.000202872 6 6 -0.000502952 -0.000490335 0.000020775 7 1 0.000037167 0.000051255 0.000024103 8 1 -0.000025327 -0.000024110 0.000105256 9 1 -0.000120505 0.000075724 -0.000104979 10 1 -0.000105148 0.000206382 0.000165564 11 1 0.000021727 -0.000006241 -0.000066949 12 1 0.000106938 0.000092097 -0.000066951 13 6 0.000151096 -0.000125989 0.000028772 14 1 0.000022488 0.000023605 0.000025337 15 1 -0.000115155 -0.000078635 0.000037174 16 1 0.000034408 0.000082323 -0.000006353 17 6 -0.000410683 -0.000416528 0.000023764 18 1 0.000012273 -0.000095745 -0.000044052 19 1 0.000343637 0.000321427 0.000020828 20 1 0.000099609 0.000014871 0.000052002 21 6 0.000321809 0.000094481 0.000000970 22 1 -0.000101400 -0.000029942 -0.000005447 23 1 0.000020300 -0.000094861 -0.000003644 24 1 -0.000028621 0.000117624 -0.000032167 25 6 0.000366694 -0.000194971 -0.000070006 26 1 -0.000379822 0.000195774 -0.000287428 27 1 -0.000090861 0.000028493 0.000369208 28 6 0.000019531 0.000039926 -0.000102546 29 1 -0.000012881 0.000007937 0.000068599 30 1 -0.000022629 -0.000015109 0.000005591 31 6 -0.000254182 -0.000181020 -0.000016046 32 1 0.000004997 0.000083210 0.000123868 33 6 0.000125109 -0.000290424 -0.000214989 34 6 -0.000284436 -0.000080992 0.000133491 35 1 0.000045254 0.000122506 0.000121981 36 1 -0.000064720 -0.000073673 0.000074520 37 1 0.000081468 0.000192987 -0.000117621 38 6 -0.000219118 -0.000283107 0.000204115 39 1 -0.000015145 0.000022794 0.000007149 40 7 0.000406968 -0.000847313 0.000487556 41 1 -0.000003615 0.000025693 -0.000030435 42 1 -0.000255739 0.000937862 -0.000328899 43 1 -0.000154250 -0.000003347 0.000032269 44 1 0.000208916 0.000189301 -0.000022326 45 1 0.000127240 0.000151024 -0.000029188 46 6 -0.000073907 -0.000146741 0.000082538 47 1 0.000007811 0.000029486 -0.000027577 48 1 -0.000007060 -0.000000172 -0.000094446 49 6 -0.000106559 -0.000050084 0.000035941 50 6 0.000033197 0.000217074 0.000153975 51 1 0.000048606 -0.000034591 -0.000024144 52 1 -0.000087768 -0.000039910 -0.000030115 53 1 -0.000034385 -0.000045810 -0.000021367 54 6 -0.000350072 -0.000281222 0.000164176 55 1 0.000242924 0.000212406 -0.000170009 56 6 -0.000070158 -0.000032502 0.000066798 57 1 -0.000003198 0.000010546 0.000018839 58 1 0.000048399 0.000046270 -0.000020305 59 17 -0.000090680 0.000034228 -0.000082366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937862 RMS 0.000189808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt216 Step number 1 out of a maximum of 20 Point Number: 216 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14275 NET REACTION COORDINATE UP TO THIS POINT = 31.32444 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945077 0.036249 -0.205436 2 6 0 -2.572941 0.932807 -0.271145 3 6 0 -1.587019 0.169913 0.490706 4 6 0 -1.133413 -1.089656 -0.110050 5 6 0 -2.409481 -2.009996 -0.046360 6 6 0 -3.591140 -1.359717 -0.738373 7 1 0 -2.310590 0.855322 -1.332652 8 1 0 -0.858030 -0.968136 -1.159460 9 1 0 -0.314800 -1.554655 0.441147 10 1 0 -2.134447 -2.950684 -0.529204 11 1 0 -2.635368 -2.248122 0.996974 12 1 0 -3.380811 -1.282856 -1.812716 13 6 0 -4.958839 0.683913 -1.152728 14 1 0 -4.535909 0.868445 -2.143682 15 1 0 -5.798591 -0.006645 -1.272574 16 1 0 -5.362275 1.619486 -0.761839 17 6 0 -4.539953 -0.017067 1.201474 18 1 0 -4.735567 0.983785 1.594332 19 1 0 -5.496031 -0.542677 1.156249 20 1 0 -3.915663 -0.548002 1.923066 21 6 0 -1.326718 0.357250 1.932969 22 1 0 -0.252285 0.510500 2.081012 23 1 0 -1.871994 1.178459 2.389863 24 1 0 -1.555163 -0.577670 2.460407 25 6 0 -2.732258 2.404176 0.088663 26 1 0 -3.646876 2.793330 -0.362829 27 1 0 -2.838182 2.550486 1.167554 28 6 0 -1.540845 3.211981 -0.458795 29 1 0 -1.527199 3.116409 -1.548975 30 1 0 -1.716549 4.271264 -0.240409 31 6 0 0.642651 2.042999 -0.617761 32 1 0 0.317963 1.757693 -1.619413 33 6 0 -0.208994 2.801001 0.110861 34 6 0 0.126575 3.373470 1.458570 35 1 0 -0.747380 3.402336 2.117154 36 1 0 0.927123 2.838794 1.972448 37 1 0 0.456454 4.413578 1.342762 38 6 0 2.057142 1.677707 -0.285458 39 1 0 2.261694 1.775832 0.784956 40 7 0 -6.483356 -3.306594 -0.648393 41 1 0 -6.778874 -3.406100 -1.614020 42 1 0 -6.228016 -4.234820 -0.328564 43 1 0 -7.307976 -3.039502 -0.120918 44 1 0 -4.479945 -1.999477 -0.639038 45 1 0 2.704274 2.416334 -0.779356 46 6 0 2.460430 0.270736 -0.755961 47 1 0 1.869205 -0.473736 -0.213254 48 1 0 2.205109 0.166748 -1.819786 49 6 0 3.929131 -0.031890 -0.572304 50 6 0 4.860807 0.675395 -1.514518 51 1 0 4.853155 1.758047 -1.351772 52 1 0 5.893345 0.341681 -1.425867 53 1 0 4.548234 0.509096 -2.550621 54 6 0 4.307884 -0.895440 0.382894 55 1 0 3.534790 -1.369352 0.985451 56 6 0 5.692899 -1.316969 0.720568 57 1 0 5.897238 -1.195651 1.785216 58 1 0 6.458040 -0.789010 0.156179 59 17 0 5.925844 -3.080627 0.384914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3332463 0.0988628 0.0826407 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2011.4779140444 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000012 0.000042 0.000055 Rot= 1.000000 -0.000002 0.000002 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97263117 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14660064D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000614005 -0.000188513 0.000168556 2 6 -0.000541677 -0.000158949 -0.000069372 3 6 0.000125411 0.000191303 0.000046466 4 6 0.000097173 -0.000130585 -0.000229767 5 6 0.000044885 0.000332256 -0.000088411 6 6 0.000503487 0.000492114 0.000047719 7 1 -0.000007936 -0.000015321 0.000061637 8 1 0.000001813 -0.000004550 -0.000000341 9 1 -0.000015622 0.000018838 -0.000024486 10 1 0.000164047 -0.000273804 -0.000194455 11 1 0.000001676 -0.000040528 0.000249325 12 1 -0.000089552 -0.000114172 -0.000010575 13 6 -0.000311754 -0.000194675 0.000085359 14 1 0.000126959 0.000087400 -0.000146993 15 1 -0.000051458 0.000073905 0.000040425 16 1 0.000010414 0.000052674 -0.000074787 17 6 0.000580625 0.000410432 0.000013321 18 1 0.000031340 0.000088362 -0.000003601 19 1 -0.000494455 -0.000397360 0.000011122 20 1 0.000013183 -0.000117209 -0.000023853 21 6 0.000077072 0.000083460 -0.000118712 22 1 -0.000022279 0.000017717 0.000000163 23 1 0.000069562 -0.000037967 -0.000063721 24 1 -0.000020950 0.000018167 -0.000052063 25 6 -0.000442221 0.000137541 -0.000105075 26 1 0.000314411 -0.000138010 0.000198937 27 1 0.000043721 -0.000013027 -0.000248110 28 6 -0.000012742 0.000003721 0.000088897 29 1 0.000028217 0.000010139 -0.000067285 30 1 0.000017849 0.000008032 0.000004804 31 6 0.000155796 -0.000187555 0.000157766 32 1 -0.000015360 -0.000085967 -0.000192812 33 6 -0.000396180 0.000371024 0.000343135 34 6 0.000122705 0.000307756 0.000246425 35 1 0.000309181 0.000094188 -0.000355130 36 1 -0.000275182 0.000232327 -0.000122516 37 1 -0.000096410 -0.000659935 0.000113017 38 6 0.000045768 -0.000005938 0.000179047 39 1 -0.000040410 -0.000062362 -0.000241312 40 7 -0.000204126 0.000289511 0.000188890 41 1 0.000063746 -0.000000113 0.000112913 42 1 0.000075544 -0.000164517 -0.000022697 43 1 0.000061458 -0.000014830 -0.000117514 44 1 -0.000087355 -0.000083111 -0.000063680 45 1 -0.000202808 -0.000212235 0.000154139 46 6 -0.000052919 0.000098239 -0.000194876 47 1 0.000011850 -0.000066640 -0.000006728 48 1 0.000006086 0.000012331 0.000252051 49 6 -0.000072298 -0.000061798 0.000018016 50 6 -0.000263899 -0.000177374 0.000114625 51 1 -0.000012800 0.000320025 0.000096079 52 1 0.000292513 -0.000126570 0.000038708 53 1 -0.000069032 -0.000039401 -0.000146120 54 6 -0.000004168 0.000022795 -0.000032094 55 1 -0.000029637 -0.000036216 0.000004145 56 6 -0.000094652 0.000016254 0.000043732 57 1 -0.000007766 0.000000844 0.000005115 58 1 -0.000024379 -0.000026771 0.000007930 59 17 -0.000050466 0.000044644 -0.000075380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659935 RMS 0.000182543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt217 Step number 1 out of a maximum of 20 Point Number: 217 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14279 NET REACTION COORDINATE UP TO THIS POINT = 31.46723 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.942007 0.036616 -0.205321 2 6 0 -2.575346 0.932268 -0.273052 3 6 0 -1.583965 0.172286 0.487775 4 6 0 -1.129487 -1.087531 -0.113038 5 6 0 -2.404438 -2.008759 -0.047942 6 6 0 -3.586822 -1.358798 -0.738186 7 1 0 -2.312469 0.855524 -1.334574 8 1 0 -0.854989 -0.966296 -1.162626 9 1 0 -0.310030 -1.551242 0.437758 10 1 0 -2.128083 -2.948904 -0.533005 11 1 0 -2.627589 -2.248361 0.996367 12 1 0 -3.379276 -1.283749 -1.813125 13 6 0 -4.959728 0.681347 -1.152283 14 1 0 -4.537359 0.867859 -2.143770 15 1 0 -5.798127 -0.010577 -1.271571 16 1 0 -5.364781 1.616212 -0.761787 17 6 0 -4.535772 -0.016676 1.201817 18 1 0 -4.733116 0.983837 1.594096 19 1 0 -5.491138 -0.547182 1.157803 20 1 0 -3.909583 -0.547044 1.922466 21 6 0 -1.323254 0.359726 1.929685 22 1 0 -0.247944 0.501872 2.080453 23 1 0 -1.861665 1.186117 2.384760 24 1 0 -1.562509 -0.572682 2.456965 25 6 0 -2.734663 2.403870 0.086446 26 1 0 -3.648277 2.792561 -0.364752 27 1 0 -2.841313 2.549926 1.164716 28 6 0 -1.542556 3.212603 -0.458776 29 1 0 -1.526953 3.118214 -1.549252 30 1 0 -1.718596 4.271601 -0.239470 31 6 0 0.639403 2.039431 -0.614384 32 1 0 0.315315 1.751818 -1.616226 33 6 0 -0.211571 2.801782 0.112261 34 6 0 0.125087 3.374213 1.459114 35 1 0 -0.749870 3.406280 2.115208 36 1 0 0.923261 2.838093 1.974132 37 1 0 0.457920 4.411951 1.344028 38 6 0 2.053196 1.673182 -0.280483 39 1 0 2.255320 1.766118 0.790144 40 7 0 -6.483599 -3.303717 -0.645612 41 1 0 -6.786459 -3.397074 -1.609808 42 1 0 -6.226659 -4.234842 -0.334360 43 1 0 -7.304117 -3.039171 -0.110651 44 1 0 -4.474989 -1.999790 -0.638779 45 1 0 2.700289 2.414173 -0.768842 46 6 0 2.459130 0.269297 -0.756569 47 1 0 1.868891 -0.479174 -0.218201 48 1 0 2.204652 0.169362 -1.820076 49 6 0 3.927860 -0.032762 -0.572370 50 6 0 4.859759 0.674995 -1.513948 51 1 0 4.844699 1.759100 -1.355809 52 1 0 5.894540 0.347677 -1.419263 53 1 0 4.552445 0.502072 -2.550879 54 6 0 4.306284 -0.896057 0.383167 55 1 0 3.532828 -1.369952 0.985159 56 6 0 5.690997 -1.317302 0.722024 57 1 0 5.893866 -1.197329 1.787070 58 1 0 6.456487 -0.788327 0.159351 59 17 0 5.925320 -3.080364 0.384277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3335762 0.0989169 0.0826886 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2012.0347505691 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000038 -0.000059 0.000035 Rot= 1.000000 -0.000004 0.000004 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97265688 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14571392D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275080 -0.000183321 -0.000297934 2 6 0.000632287 0.000215420 -0.000010560 3 6 0.000064851 0.000228786 -0.000318090 4 6 0.000118189 0.000254171 -0.000037173 5 6 0.000394113 -0.000153828 0.000021431 6 6 -0.000284116 -0.000201122 -0.000038724 7 1 -0.000000254 0.000023075 0.000039910 8 1 -0.000005369 0.000023783 -0.000057352 9 1 0.000054516 -0.000000293 -0.000006457 10 1 -0.000086825 0.000135556 0.000112948 11 1 -0.000023941 0.000036190 -0.000228541 12 1 0.000101442 0.000104247 -0.000023337 13 6 0.000249787 -0.000152521 -0.000116133 14 1 -0.000038338 -0.000075019 0.000152824 15 1 -0.000061817 -0.000065596 0.000034395 16 1 -0.000012478 0.000134504 0.000064540 17 6 -0.000278228 -0.000720253 0.000057611 18 1 -0.000061569 0.000105556 0.000086569 19 1 0.000379324 0.000327694 0.000064187 20 1 -0.000037120 0.000079584 0.000009677 21 6 0.000155624 0.000041142 -0.000102403 22 1 0.000079956 0.000002735 -0.000003381 23 1 -0.000036773 0.000025402 0.000028926 24 1 -0.000035799 0.000016411 0.000017213 25 6 0.000281025 -0.000076392 -0.000031179 26 1 -0.000264529 0.000143089 -0.000179973 27 1 -0.000018769 0.000014474 0.000161853 28 6 -0.000109497 0.000042175 -0.000115955 29 1 -0.000012357 0.000006013 0.000089881 30 1 -0.000032662 0.000025644 -0.000009895 31 6 -0.000437039 -0.000010335 0.000069802 32 1 0.000014214 0.000116529 0.000185447 33 6 0.000206153 -0.000494718 -0.000244245 34 6 -0.000219797 -0.000168639 0.000160907 35 1 0.000079994 0.000102697 0.000026800 36 1 -0.000117947 -0.000022381 0.000027364 37 1 0.000149394 0.000234168 -0.000110322 38 6 -0.000283305 -0.000293804 0.000160059 39 1 0.000018236 0.000023153 0.000241022 40 7 -0.000090684 -0.000078531 -0.000045882 41 1 0.000117061 0.000081880 0.000258301 42 1 -0.000047467 0.000171882 -0.000014281 43 1 0.000022644 -0.000066330 -0.000038766 44 1 -0.000005753 0.000025682 0.000072468 45 1 0.000158912 0.000193206 -0.000102446 46 6 -0.000072075 -0.000206428 0.000181242 47 1 -0.000023409 0.000040049 0.000037044 48 1 -0.000032820 -0.000015972 -0.000311398 49 6 0.000033913 0.000004168 0.000011481 50 6 0.000039216 0.000178226 0.000097663 51 1 0.000044458 -0.000205970 -0.000043505 52 1 -0.000168699 0.000032113 -0.000000077 53 1 -0.000009260 0.000010577 0.000045594 54 6 -0.000029302 0.000042550 -0.000036310 55 1 -0.000059815 -0.000076961 0.000025764 56 6 -0.000112452 -0.000034939 0.000074830 57 1 -0.000002641 0.000004535 0.000022925 58 1 0.000046238 0.000020850 -0.000040888 59 17 -0.000053559 0.000035441 -0.000075474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720253 RMS 0.000156141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt218 Step number 1 out of a maximum of 20 Point Number: 218 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14428 NET REACTION COORDINATE UP TO THIS POINT = 31.61151 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.941635 0.034952 -0.206224 2 6 0 -2.572587 0.934546 -0.273995 3 6 0 -1.581082 0.175853 0.485045 4 6 0 -1.126968 -1.083776 -0.116553 5 6 0 -2.400100 -2.007410 -0.049146 6 6 0 -3.585072 -1.360348 -0.738853 7 1 0 -2.312044 0.858104 -1.335980 8 1 0 -0.855095 -0.961736 -1.167039 9 1 0 -0.304701 -1.546213 0.431797 10 1 0 -2.123519 -2.947444 -0.533073 11 1 0 -2.622651 -2.246183 0.994747 12 1 0 -3.377140 -1.283967 -1.813668 13 6 0 -4.958606 0.679349 -1.152454 14 1 0 -4.536937 0.865413 -2.143357 15 1 0 -5.796485 -0.013408 -1.271692 16 1 0 -5.364574 1.613694 -0.760853 17 6 0 -4.534682 -0.019714 1.201621 18 1 0 -4.733197 0.980878 1.594767 19 1 0 -5.489140 -0.548733 1.158184 20 1 0 -3.907938 -0.548460 1.922546 21 6 0 -1.319176 0.361988 1.927307 22 1 0 -0.242894 0.497215 2.078663 23 1 0 -1.853415 1.191217 2.382561 24 1 0 -1.565004 -0.568814 2.454555 25 6 0 -2.735191 2.405398 0.085673 26 1 0 -3.649126 2.793406 -0.366895 27 1 0 -2.843022 2.551198 1.163966 28 6 0 -1.543436 3.214118 -0.458910 29 1 0 -1.527724 3.120165 -1.549179 30 1 0 -1.718680 4.273158 -0.238939 31 6 0 0.636550 2.036903 -0.612436 32 1 0 0.313281 1.751275 -1.614414 33 6 0 -0.213672 2.800068 0.113088 34 6 0 0.123291 3.373909 1.459556 35 1 0 -0.753528 3.417333 2.113167 36 1 0 0.914718 2.831334 1.979114 37 1 0 0.467872 4.408939 1.340820 38 6 0 2.049205 1.668573 -0.274987 39 1 0 2.245597 1.753579 0.798490 40 7 0 -6.484032 -3.301469 -0.641595 41 1 0 -6.789112 -3.389967 -1.604761 42 1 0 -6.224854 -4.233293 -0.334735 43 1 0 -7.302394 -3.040687 -0.102248 44 1 0 -4.472418 -2.002213 -0.637111 45 1 0 2.699299 2.414145 -0.754455 46 6 0 2.457605 0.267533 -0.758703 47 1 0 1.866362 -0.484278 -0.226295 48 1 0 2.206875 0.174190 -1.824714 49 6 0 3.926567 -0.032990 -0.572078 50 6 0 4.858740 0.675043 -1.513006 51 1 0 4.835834 1.759453 -1.363541 52 1 0 5.894668 0.355455 -1.410308 53 1 0 4.558277 0.492106 -2.550101 54 6 0 4.304572 -0.896679 0.383263 55 1 0 3.530210 -1.373977 0.982989 56 6 0 5.689246 -1.317377 0.723359 57 1 0 5.890722 -1.198652 1.788813 58 1 0 6.455189 -0.787408 0.162169 59 17 0 5.924741 -3.079909 0.383870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3338234 0.0989681 0.0827323 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2012.4321411299 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000049 -0.000010 0.000056 Rot= 1.000000 -0.000004 0.000002 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97268209 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14576367D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000564455 -0.000151791 0.000312940 2 6 -0.000789624 -0.000058191 -0.000209130 3 6 0.000363848 0.000024936 0.000128315 4 6 0.000234334 -0.000066793 -0.000263436 5 6 0.000179754 0.000259015 -0.000279543 6 6 0.000326297 0.000212575 0.000105353 7 1 0.000014316 -0.000012572 0.000000196 8 1 -0.000018341 -0.000035195 0.000118530 9 1 -0.000181929 0.000061078 -0.000073818 10 1 0.000063834 -0.000137571 -0.000073123 11 1 -0.000014350 -0.000041520 0.000241746 12 1 -0.000093941 -0.000091252 -0.000033170 13 6 -0.000348730 -0.000100975 0.000321682 14 1 0.000162919 0.000123307 -0.000329477 15 1 -0.000070236 -0.000000811 0.000040776 16 1 0.000060167 0.000001556 -0.000112695 17 6 0.000426723 0.000593841 0.000038757 18 1 0.000089084 -0.000138393 -0.000114746 19 1 -0.000410931 -0.000334690 -0.000040170 20 1 0.000064630 -0.000120943 0.000005107 21 6 0.000145183 0.000097434 -0.000084612 22 1 -0.000103185 -0.000002094 0.000003540 23 1 0.000069865 -0.000027817 -0.000047828 24 1 -0.000008828 0.000009499 -0.000026579 25 6 -0.000226225 -0.000045268 -0.000138837 26 1 0.000034995 -0.000027071 0.000012997 27 1 -0.000002428 0.000010088 0.000087566 28 6 0.000121584 0.000069030 0.000050673 29 1 0.000018562 0.000005097 -0.000068539 30 1 0.000045382 -0.000023628 0.000003604 31 6 0.000141328 -0.000264224 0.000160146 32 1 -0.000002025 -0.000084394 -0.000195009 33 6 -0.000314031 0.000420866 0.000190087 34 6 0.000114807 0.000364157 0.000217538 35 1 0.000296334 0.000101641 -0.000216898 36 1 -0.000281876 0.000185288 -0.000056108 37 1 -0.000149340 -0.000642168 0.000062957 38 6 -0.000010908 -0.000118352 0.000461927 39 1 -0.000036288 -0.000008290 -0.000453154 40 7 0.000362050 -0.000014857 0.000527878 41 1 -0.000107137 -0.000044993 -0.000282605 42 1 0.000026112 0.000057550 -0.000126219 43 1 -0.000275877 0.000108053 0.000039765 44 1 0.000061214 0.000045908 -0.000099452 45 1 -0.000195647 -0.000249334 0.000155286 46 6 0.000013672 0.000169336 -0.000352911 47 1 0.000014058 -0.000018353 -0.000021116 48 1 0.000024835 -0.000003931 0.000344301 49 6 -0.000138639 -0.000087154 0.000030803 50 6 -0.000112652 -0.000191538 0.000057803 51 1 -0.000029332 0.000260719 0.000071805 52 1 0.000137541 -0.000050216 0.000010287 53 1 -0.000032262 0.000008381 -0.000059184 54 6 -0.000394007 -0.000302202 0.000186190 55 1 0.000341803 0.000264336 -0.000243021 56 6 -0.000149318 -0.000019543 0.000101052 57 1 0.000002478 0.000014185 0.000018053 58 1 0.000020639 0.000016651 -0.000020661 59 17 -0.000044715 0.000031599 -0.000085621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789624 RMS 0.000197860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt219 Step number 1 out of a maximum of 20 Point Number: 219 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14410 NET REACTION COORDINATE UP TO THIS POINT = 31.75560 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.939002 0.035047 -0.205835 2 6 0 -2.575623 0.933944 -0.275789 3 6 0 -1.577653 0.177844 0.482426 4 6 0 -1.123124 -1.081694 -0.119568 5 6 0 -2.395399 -2.005869 -0.051024 6 6 0 -3.581435 -1.359758 -0.738951 7 1 0 -2.314093 0.858535 -1.337847 8 1 0 -0.851830 -0.960184 -1.169882 9 1 0 -0.301264 -1.543520 0.428642 10 1 0 -2.118453 -2.945935 -0.535187 11 1 0 -2.616040 -2.244880 0.993688 12 1 0 -3.376391 -1.284404 -1.814509 13 6 0 -4.959755 0.677051 -1.151619 14 1 0 -4.538556 0.865708 -2.143482 15 1 0 -5.796274 -0.017587 -1.270235 16 1 0 -5.367251 1.610634 -0.760781 17 6 0 -4.531138 -0.019405 1.202103 18 1 0 -4.729292 0.980631 1.594498 19 1 0 -5.485452 -0.551053 1.159187 20 1 0 -3.903367 -0.548483 1.922112 21 6 0 -1.315416 0.364183 1.924506 22 1 0 -0.239588 0.494859 2.077409 23 1 0 -1.846628 1.195413 2.378760 24 1 0 -1.565678 -0.565111 2.451661 25 6 0 -2.737741 2.405051 0.083738 26 1 0 -3.650679 2.793192 -0.370808 27 1 0 -2.847704 2.550931 1.162168 28 6 0 -1.544529 3.214432 -0.458871 29 1 0 -1.527496 3.121405 -1.549353 30 1 0 -1.719750 4.273260 -0.238165 31 6 0 0.633763 2.033105 -0.609276 32 1 0 0.311387 1.745836 -1.611605 33 6 0 -0.215717 2.800441 0.114273 34 6 0 0.121775 3.375423 1.460116 35 1 0 -0.756784 3.429727 2.110243 36 1 0 0.905848 2.827562 1.984792 37 1 0 0.475953 4.405812 1.339356 38 6 0 2.045528 1.664016 -0.269798 39 1 0 2.239211 1.744346 0.803243 40 7 0 -6.484249 -3.298940 -0.639244 41 1 0 -6.796168 -3.384172 -1.601515 42 1 0 -6.225305 -4.232616 -0.337704 43 1 0 -7.299739 -3.037931 -0.094120 44 1 0 -4.467734 -2.002576 -0.637028 45 1 0 2.695666 2.412155 -0.743167 46 6 0 2.456875 0.266509 -0.759902 47 1 0 1.865838 -0.488990 -0.232600 48 1 0 2.207572 0.177659 -1.825771 49 6 0 3.925512 -0.033886 -0.572237 50 6 0 4.857849 0.674849 -1.512447 51 1 0 4.822705 1.761031 -1.371502 52 1 0 5.896746 0.366357 -1.400155 53 1 0 4.566051 0.481003 -2.550337 54 6 0 4.302800 -0.897487 0.383354 55 1 0 3.528856 -1.371873 0.983077 56 6 0 5.687149 -1.317742 0.725002 57 1 0 5.886969 -1.200174 1.790931 58 1 0 6.453582 -0.786466 0.165533 59 17 0 5.924388 -3.079683 0.383238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3341152 0.0990136 0.0827737 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2012.8846312993 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000011 0.000019 0.000035 Rot= 1.000000 0.000007 0.000005 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97270893 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14585323D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240201 -0.000021230 -0.000300448 2 6 0.000856561 0.000037955 0.000101349 3 6 -0.000226468 0.000403327 -0.000383024 4 6 0.000020722 0.000237351 -0.000098527 5 6 0.000229890 0.000047036 0.000014414 6 6 -0.000100430 -0.000060619 -0.000098191 7 1 -0.000026592 0.000011255 0.000066549 8 1 0.000021163 0.000036508 -0.000113532 9 1 0.000199928 -0.000083304 0.000082648 10 1 0.000011196 -0.000012650 -0.000024827 11 1 -0.000022734 0.000002617 -0.000041063 12 1 0.000063869 0.000074229 0.000063713 13 6 0.000214484 -0.000283807 -0.000251886 14 1 -0.000122680 -0.000170765 0.000271820 15 1 0.000044330 0.000042307 -0.000002902 16 1 -0.000030329 0.000165556 0.000144312 17 6 -0.000040243 -0.000639597 -0.000075840 18 1 -0.000117584 0.000257135 0.000141339 19 1 0.000166072 0.000179981 0.000054389 20 1 0.000027034 0.000008155 0.000041649 21 6 -0.000022360 0.000132064 -0.000299692 22 1 0.000366146 0.000006958 0.000037344 23 1 -0.000095723 0.000145547 0.000055585 24 1 -0.000107049 -0.000204519 0.000098897 25 6 -0.000017820 0.000141895 -0.000054904 26 1 0.000051670 0.000000902 0.000053977 27 1 0.000028969 -0.000005795 -0.000127512 28 6 -0.000195760 0.000008789 -0.000044186 29 1 -0.000006392 -0.000011160 0.000045895 30 1 -0.000024535 0.000002907 -0.000004793 31 6 -0.000369324 -0.000037672 0.000145900 32 1 0.000000231 0.000075102 0.000137406 33 6 -0.000004027 -0.000302203 -0.000027780 34 6 -0.000165542 -0.000122021 0.000171479 35 1 0.000162283 0.000033473 -0.000188736 36 1 -0.000114721 0.000082260 -0.000048727 37 1 0.000120063 0.000024741 -0.000041268 38 6 -0.000294286 -0.000326089 -0.000018311 39 1 0.000055416 -0.000005559 0.000415128 40 7 -0.000435708 0.000094875 0.000021133 41 1 0.000156062 0.000071849 0.000449231 42 1 -0.000027251 0.000095268 -0.000028696 43 1 0.000313945 -0.000157248 -0.000281386 44 1 -0.000068565 -0.000037962 0.000053805 45 1 0.000135253 0.000167459 -0.000127401 46 6 -0.000115410 -0.000114137 0.000086864 47 1 -0.000015343 -0.000016595 0.000041197 48 1 -0.000027184 0.000018418 -0.000182926 49 6 0.000071915 0.000055494 -0.000064941 50 6 0.000107546 0.000235277 0.000038658 51 1 0.000060697 -0.000348382 -0.000043861 52 1 -0.000260168 0.000073838 -0.000025291 53 1 0.000020768 0.000035949 0.000094595 54 6 0.000303775 0.000279145 -0.000184690 55 1 -0.000388877 -0.000333788 0.000266730 56 6 -0.000052410 0.000001192 0.000045864 57 1 -0.000003719 -0.000015672 -0.000006815 58 1 -0.000022231 -0.000035881 0.000013373 59 17 -0.000048321 0.000059842 -0.000063086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856561 RMS 0.000173267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt220 Step number 1 out of a maximum of 20 Point Number: 220 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14379 NET REACTION COORDINATE UP TO THIS POINT = 31.89939 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.938301 0.033679 -0.206235 2 6 0 -2.572539 0.936225 -0.277089 3 6 0 -1.575572 0.181667 0.479350 4 6 0 -1.120671 -1.078057 -0.123202 5 6 0 -2.390874 -2.004663 -0.052035 6 6 0 -3.579328 -1.360903 -0.738843 7 1 0 -2.313893 0.860807 -1.339480 8 1 0 -0.851787 -0.955798 -1.174407 9 1 0 -0.295584 -1.538265 0.422767 10 1 0 -2.113041 -2.944446 -0.536577 11 1 0 -2.609684 -2.243927 0.993106 12 1 0 -3.374361 -1.284976 -1.814205 13 6 0 -4.958982 0.674266 -1.151566 14 1 0 -4.538702 0.860903 -2.142773 15 1 0 -5.795173 -0.020432 -1.269597 16 1 0 -5.366927 1.607805 -0.760215 17 6 0 -4.529529 -0.022340 1.202394 18 1 0 -4.731282 0.978012 1.595221 19 1 0 -5.482558 -0.555793 1.160716 20 1 0 -3.899255 -0.549137 1.922288 21 6 0 -1.312541 0.366320 1.921682 22 1 0 -0.234307 0.486940 2.075501 23 1 0 -1.837379 1.202242 2.375994 24 1 0 -1.572401 -0.561620 2.448601 25 6 0 -2.737964 2.406675 0.082664 26 1 0 -3.651329 2.794035 -0.370874 27 1 0 -2.847466 2.551790 1.160782 28 6 0 -1.545616 3.216555 -0.459199 29 1 0 -1.527991 3.124378 -1.549618 30 1 0 -1.720365 4.275187 -0.237332 31 6 0 0.630428 2.030166 -0.606931 32 1 0 0.308701 1.743461 -1.609262 33 6 0 -0.217968 2.800102 0.114905 34 6 0 0.120804 3.375046 1.460055 35 1 0 -0.759460 3.437892 2.106490 36 1 0 0.898845 2.821402 1.987770 37 1 0 0.485492 4.402211 1.338442 38 6 0 2.041168 1.658981 -0.264254 39 1 0 2.229741 1.731156 0.811729 40 7 0 -6.484499 -3.296627 -0.635597 41 1 0 -6.798549 -3.376113 -1.596634 42 1 0 -6.224951 -4.231595 -0.340055 43 1 0 -7.296871 -3.038434 -0.087444 44 1 0 -4.464854 -2.004644 -0.635368 45 1 0 2.693843 2.411313 -0.729309 46 6 0 2.455207 0.264664 -0.761620 47 1 0 1.864229 -0.495153 -0.239750 48 1 0 2.208523 0.181755 -1.828995 49 6 0 3.924316 -0.033988 -0.572145 50 6 0 4.856973 0.675252 -1.511431 51 1 0 4.816152 1.761210 -1.377154 52 1 0 5.896224 0.372478 -1.392745 53 1 0 4.570690 0.473665 -2.549385 54 6 0 4.301207 -0.898057 0.383294 55 1 0 3.525775 -1.377432 0.980211 56 6 0 5.685346 -1.317903 0.726435 57 1 0 5.883383 -1.201771 1.792882 58 1 0 6.452405 -0.785795 0.168806 59 17 0 5.923882 -3.079313 0.382836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3343616 0.0990674 0.0828173 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2013.3299868559 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000060 -0.000087 0.000057 Rot= 1.000000 -0.000011 0.000003 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97273455 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14284250D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337623 -0.000126997 0.000176189 2 6 -0.000978003 0.000126047 -0.000180555 3 6 0.000639258 -0.000198425 0.000118603 4 6 0.000210214 0.000087183 -0.000164670 5 6 0.000238271 -0.000016062 -0.000069658 6 6 0.000324790 0.000081392 0.000059982 7 1 0.000025289 -0.000027709 -0.000106159 8 1 -0.000017109 -0.000020172 0.000092057 9 1 -0.000197005 0.000078037 -0.000059463 10 1 -0.000042749 0.000050206 0.000038226 11 1 0.000007507 0.000022085 -0.000102586 12 1 -0.000037674 -0.000025891 -0.000073182 13 6 -0.000190789 -0.000021650 0.000457128 14 1 0.000171899 0.000150906 -0.000455550 15 1 -0.000110919 -0.000119487 0.000064364 16 1 0.000060260 0.000048707 -0.000082456 17 6 0.000210206 0.000313474 0.000171948 18 1 0.000132714 -0.000336782 -0.000118540 19 1 0.000068478 -0.000033976 -0.000055131 20 1 -0.000153264 0.000089321 -0.000095741 21 6 0.000534187 0.000013648 0.000172368 22 1 -0.000575829 -0.000087624 -0.000017566 23 1 0.000109070 -0.000156860 -0.000082848 24 1 0.000073725 0.000313994 -0.000139752 25 6 -0.000035133 -0.000104848 -0.000069210 26 1 -0.000124399 0.000022449 -0.000105532 27 1 -0.000025126 0.000013776 0.000178792 28 6 0.000098629 0.000096241 -0.000013770 29 1 0.000000720 -0.000001513 -0.000029656 30 1 0.000010504 0.000010399 -0.000012590 31 6 -0.000133086 -0.000099759 0.000197066 32 1 0.000005257 -0.000032501 -0.000068345 33 6 0.000068040 -0.000033101 -0.000129284 34 6 0.000070163 0.000142012 0.000146367 35 1 0.000097246 0.000134116 0.000052835 36 1 -0.000197245 0.000078349 -0.000006419 37 1 -0.000088753 -0.000250227 -0.000035558 38 6 -0.000065937 -0.000170761 0.000595200 39 1 -0.000035298 0.000030111 -0.000487007 40 7 0.000761366 0.000076312 -0.000047332 41 1 -0.000080573 0.000011874 -0.000345284 42 1 0.000095831 -0.000206271 0.000074987 43 1 -0.000768737 0.000222631 0.000473955 44 1 -0.000014327 -0.000006545 -0.000019667 45 1 -0.000153462 -0.000198891 0.000133488 46 6 -0.000067353 -0.000125410 -0.000082112 47 1 0.000109582 0.000188627 -0.000098724 48 1 0.000021998 0.000011759 0.000088561 49 6 -0.000170363 -0.000066942 0.000068151 50 6 -0.000126928 -0.000187252 -0.000056500 51 1 -0.000029192 0.000176228 0.000052049 52 1 0.000130725 -0.000017686 -0.000014818 53 1 0.000025617 0.000063745 0.000067733 54 6 -0.000470842 -0.000345344 0.000195321 55 1 0.000393458 0.000314392 -0.000269667 56 6 -0.000113447 -0.000036188 0.000132715 57 1 0.000009429 -0.000001771 -0.000029174 58 1 0.000012644 0.000026093 -0.000010610 59 17 -0.000051159 0.000062534 -0.000072970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978003 RMS 0.000205093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt221 Step number 1 out of a maximum of 20 Point Number: 221 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14429 NET REACTION COORDINATE UP TO THIS POINT = 32.04368 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.935719 0.033909 -0.206644 2 6 0 -2.575763 0.935724 -0.277818 3 6 0 -1.571389 0.183661 0.477256 4 6 0 -1.116945 -1.075630 -0.126147 5 6 0 -2.386484 -2.002878 -0.054004 6 6 0 -3.575930 -1.360242 -0.739808 7 1 0 -2.315665 0.861656 -1.340555 8 1 0 -0.849246 -0.953270 -1.177510 9 1 0 -0.291710 -1.535416 0.418927 10 1 0 -2.108457 -2.942687 -0.538063 11 1 0 -2.604426 -2.241420 0.991105 12 1 0 -3.373117 -1.284623 -1.815804 13 6 0 -4.959565 0.673176 -1.150811 14 1 0 -4.540390 0.863581 -2.143726 15 1 0 -5.794291 -0.024341 -1.267611 16 1 0 -5.369345 1.605993 -0.759326 17 6 0 -4.526084 -0.021921 1.202138 18 1 0 -4.725102 0.977608 1.595274 19 1 0 -5.479252 -0.553935 1.160063 20 1 0 -3.897573 -0.549669 1.921821 21 6 0 -1.307627 0.368577 1.919465 22 1 0 -0.230955 0.484127 2.075446 23 1 0 -1.829401 1.206505 2.372211 24 1 0 -1.572398 -0.556853 2.446371 25 6 0 -2.740514 2.406407 0.081615 26 1 0 -3.653345 2.793697 -0.374022 27 1 0 -2.851723 2.552045 1.159927 28 6 0 -1.546919 3.216040 -0.459512 29 1 0 -1.528655 3.123563 -1.549913 30 1 0 -1.721250 4.274871 -0.238059 31 6 0 0.627535 2.026235 -0.604108 32 1 0 0.306623 1.738585 -1.606589 33 6 0 -0.220232 2.798625 0.115859 34 6 0 0.118614 3.376316 1.460375 35 1 0 -0.763070 3.451329 2.104837 36 1 0 0.889404 2.817671 1.993412 37 1 0 0.492902 4.399620 1.334407 38 6 0 2.037306 1.654057 -0.258795 39 1 0 2.222457 1.720892 0.817261 40 7 0 -6.484390 -3.294239 -0.632851 41 1 0 -6.803651 -3.368518 -1.593232 42 1 0 -6.221162 -4.230932 -0.342833 43 1 0 -7.296033 -3.040823 -0.076146 44 1 0 -4.460762 -2.005228 -0.634825 45 1 0 2.690729 2.409380 -0.716967 46 6 0 2.454304 0.263164 -0.763720 47 1 0 1.862526 -0.499444 -0.248113 48 1 0 2.210787 0.186759 -1.832633 49 6 0 3.923056 -0.034989 -0.572344 50 6 0 4.856099 0.675210 -1.510582 51 1 0 4.808109 1.761737 -1.380470 52 1 0 5.897043 0.379406 -1.386671 53 1 0 4.575353 0.468801 -2.548720 54 6 0 4.299272 -0.898944 0.383320 55 1 0 3.524183 -1.376399 0.979694 56 6 0 5.683260 -1.318067 0.728016 57 1 0 5.879791 -1.203075 1.794819 58 1 0 6.450682 -0.784521 0.172063 59 17 0 5.923486 -3.078850 0.382420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3347060 0.0991161 0.0828653 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2013.8256320761 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000022 0.000070 0.000034 Rot= 1.000000 0.000005 0.000003 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97275935 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14453330D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154251 0.000115194 -0.000033739 2 6 0.000963858 0.000013416 -0.000157017 3 6 -0.000319867 0.000418767 -0.000330626 4 6 0.000160598 0.000198871 -0.000210672 5 6 0.000245603 0.000181194 -0.000183142 6 6 -0.000178066 -0.000236021 -0.000012317 7 1 -0.000037257 0.000034450 0.000150054 8 1 0.000000480 -0.000004405 0.000005383 9 1 0.000104407 -0.000074197 0.000059851 10 1 0.000003118 -0.000011695 -0.000022134 11 1 -0.000035637 -0.000057186 0.000122476 12 1 0.000008792 0.000010858 0.000074887 13 6 0.000017315 -0.000157627 -0.000412657 14 1 -0.000237029 -0.000285198 0.000538709 15 1 0.000149172 0.000210717 -0.000070576 16 1 0.000069505 -0.000085198 0.000081310 17 6 0.000142103 -0.000190299 -0.000189943 18 1 -0.000127637 0.000329462 0.000098353 19 1 -0.000302285 -0.000140420 0.000043948 20 1 0.000245548 -0.000189433 0.000127368 21 6 -0.000125920 0.000200979 -0.000373958 22 1 0.000527828 0.000003289 0.000051502 23 1 -0.000109921 0.000149461 0.000090980 24 1 -0.000156863 -0.000270037 0.000136723 25 6 -0.000112482 0.000114216 -0.000072582 26 1 0.000093057 -0.000008424 0.000071236 27 1 0.000017100 0.000003313 -0.000093777 28 6 -0.000142445 -0.000009781 0.000013421 29 1 0.000000900 -0.000016143 -0.000012741 30 1 0.000024545 -0.000039326 0.000005428 31 6 -0.000053349 -0.000334982 0.000084286 32 1 0.000018443 0.000034830 0.000044463 33 6 -0.000376620 0.000218679 0.000282271 34 6 -0.000243327 0.000121272 0.000191397 35 1 0.000388259 -0.000015128 -0.000409933 36 1 -0.000083836 0.000147828 -0.000028227 37 1 -0.000007388 -0.000340551 0.000030733 38 6 -0.000167821 -0.000320364 0.000015766 39 1 0.000020139 -0.000037383 0.000103094 40 7 -0.000950809 0.000028307 0.001294199 41 1 -0.000041824 -0.000053909 0.000257443 42 1 -0.000124575 0.000477400 -0.000333709 43 1 0.001131718 -0.000353712 -0.001061748 44 1 0.000137162 0.000137393 -0.000061093 45 1 -0.000008203 0.000014329 -0.000010905 46 6 -0.000090032 0.000215347 -0.000317802 47 1 -0.000028114 -0.000137305 0.000021408 48 1 0.000011100 0.000014659 0.000326944 49 6 0.000022318 -0.000014592 -0.000064724 50 6 0.000060833 0.000106570 0.000192100 51 1 0.000013142 -0.000025444 0.000027911 52 1 -0.000081444 -0.000007822 0.000003684 53 1 -0.000045420 -0.000035478 -0.000146213 54 6 0.000163737 0.000130083 -0.000118479 55 1 -0.000248430 -0.000205868 0.000189626 56 6 -0.000077564 0.000001241 0.000045738 57 1 -0.000000060 -0.000007776 -0.000001238 58 1 -0.000034595 -0.000030962 0.000012862 59 17 -0.000037708 0.000064538 -0.000065599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294199 RMS 0.000248607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt222 Step number 1 out of a maximum of 20 Point Number: 222 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14361 NET REACTION COORDINATE UP TO THIS POINT = 32.18729 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.935630 0.032962 -0.206159 2 6 0 -2.573067 0.937626 -0.279864 3 6 0 -1.569567 0.187104 0.474176 4 6 0 -1.114609 -1.072461 -0.129388 5 6 0 -2.382353 -2.001549 -0.055697 6 6 0 -3.574386 -1.361056 -0.739404 7 1 0 -2.316169 0.863561 -1.342703 8 1 0 -0.847892 -0.949847 -1.180924 9 1 0 -0.287687 -1.531093 0.414543 10 1 0 -2.103624 -2.940762 -0.540637 11 1 0 -2.598248 -2.241394 0.989940 12 1 0 -3.372307 -1.284612 -1.815383 13 6 0 -4.959666 0.669906 -1.150507 14 1 0 -4.541359 0.855339 -2.141902 15 1 0 -5.794358 -0.026002 -1.267145 16 1 0 -5.368259 1.602578 -0.759363 17 6 0 -4.524513 -0.024293 1.203199 18 1 0 -4.728018 0.975488 1.595998 19 1 0 -5.476217 -0.561690 1.163303 20 1 0 -3.890865 -0.549786 1.921621 21 6 0 -1.304898 0.370604 1.916733 22 1 0 -0.225316 0.475126 2.073391 23 1 0 -1.819388 1.213971 2.369562 24 1 0 -1.580025 -0.553164 2.443847 25 6 0 -2.741087 2.407681 0.079920 26 1 0 -3.653551 2.794415 -0.376939 27 1 0 -2.854029 2.552997 1.158071 28 6 0 -1.547453 3.217723 -0.459727 29 1 0 -1.528189 3.125613 -1.550173 30 1 0 -1.721355 4.276375 -0.237699 31 6 0 0.624593 2.022670 -0.601262 32 1 0 0.303843 1.734197 -1.603433 33 6 0 -0.221904 2.799236 0.116769 34 6 0 0.117802 3.377357 1.460310 35 1 0 -0.764771 3.460700 2.100340 36 1 0 0.882282 2.814584 1.997983 37 1 0 0.500949 4.396456 1.332878 38 6 0 2.033512 1.649230 -0.254068 39 1 0 2.214684 1.709049 0.823248 40 7 0 -6.484581 -3.292402 -0.629463 41 1 0 -6.807824 -3.362670 -1.588767 42 1 0 -6.223444 -4.230122 -0.345457 43 1 0 -7.291147 -3.038408 -0.074022 44 1 0 -4.457670 -2.006428 -0.634734 45 1 0 2.687777 2.407987 -0.704723 46 6 0 2.453363 0.262324 -0.764879 47 1 0 1.862418 -0.505257 -0.254519 48 1 0 2.210720 0.190125 -1.832987 49 6 0 3.922203 -0.035331 -0.572424 50 6 0 4.855670 0.676160 -1.509263 51 1 0 4.795916 1.763813 -1.387309 52 1 0 5.898759 0.390756 -1.375281 53 1 0 4.584071 0.458430 -2.548635 54 6 0 4.297634 -0.899754 0.383259 55 1 0 3.521596 -1.378983 0.978177 56 6 0 5.681224 -1.318710 0.729579 57 1 0 5.875542 -1.205562 1.797016 58 1 0 6.449258 -0.783847 0.175916 59 17 0 5.923172 -3.078817 0.381696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3348946 0.0991605 0.0828984 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2014.2083460083 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000036 -0.000074 0.000045 Rot= 1.000000 -0.000005 0.000009 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97277789 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13987029D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350379 -0.000304660 -0.000082906 2 6 -0.000883782 0.000134836 0.000138767 3 6 0.000503287 -0.000037309 0.000075946 4 6 0.000123764 0.000127324 -0.000139972 5 6 0.000147611 -0.000034521 0.000030682 6 6 0.000642869 0.000349240 -0.000091613 7 1 0.000058452 -0.000061918 -0.000168158 8 1 -0.000008227 -0.000001325 -0.000041436 9 1 -0.000049661 0.000001422 0.000025259 10 1 -0.000033804 -0.000001712 -0.000004230 11 1 0.000016418 0.000012086 -0.000096811 12 1 0.000005485 0.000006818 -0.000022691 13 6 0.000037680 -0.000207836 0.000823896 14 1 0.000377573 0.000363989 -0.000925429 15 1 -0.000352617 -0.000373638 0.000149910 16 1 -0.000113529 0.000401381 -0.000023896 17 6 0.000072956 -0.000251276 0.000245818 18 1 0.000051596 -0.000273930 -0.000022173 19 1 0.000443652 0.000271850 -0.000029876 20 1 -0.000337044 0.000264468 -0.000173253 21 6 0.000605089 0.000101724 0.000186033 22 1 -0.000742429 -0.000108614 -0.000049948 23 1 0.000153617 -0.000286329 -0.000129577 24 1 0.000074367 0.000393772 -0.000184879 25 6 -0.000150877 0.000072217 -0.000100842 26 1 0.000088534 -0.000053816 0.000051229 27 1 0.000044952 -0.000030669 -0.000071945 28 6 -0.000019466 0.000102525 -0.000060648 29 1 -0.000001703 0.000013729 0.000017409 30 1 -0.000013325 0.000034598 -0.000007037 31 6 -0.000381027 -0.000001895 0.000255387 32 1 -0.000000509 0.000026265 -0.000026033 33 6 0.000112466 -0.000330744 -0.000143299 34 6 0.000150698 -0.000142523 -0.000008634 35 1 -0.000225484 0.000122064 0.000140840 36 1 -0.000043740 0.000030681 -0.000099436 37 1 0.000093872 0.000114415 -0.000015848 38 6 -0.000313914 -0.000277295 0.000520483 39 1 0.000022870 0.000081110 0.000053951 40 7 0.001550431 -0.000008882 -0.001628011 41 1 0.000228630 0.000018162 0.000036295 42 1 0.000127559 -0.000457267 0.000218464 43 1 -0.001898290 0.000547510 0.001524086 44 1 -0.000330921 -0.000255060 0.000121501 45 1 0.000100278 0.000110570 -0.000069081 46 6 -0.000118236 -0.000530163 0.000269771 47 1 0.000093488 0.000237369 -0.000019727 48 1 -0.000005393 0.000015716 -0.000510030 49 6 0.000020844 0.000016555 0.000023216 50 6 0.000102853 0.000254273 -0.000177173 51 1 0.000107350 -0.000534864 -0.000130181 52 1 -0.000383251 0.000136341 -0.000068434 53 1 0.000120373 0.000174357 0.000472868 54 6 -0.000146722 -0.000045627 -0.000019595 55 1 0.000041516 0.000028472 -0.000047515 56 6 -0.000108794 -0.000025890 0.000136779 57 1 0.000021251 0.000008805 -0.000030101 58 1 0.000014317 -0.000009600 -0.000010896 59 17 -0.000044332 0.000072719 -0.000087276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898290 RMS 0.000342636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt223 Step number 1 out of a maximum of 20 Point Number: 223 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14216 NET REACTION COORDINATE UP TO THIS POINT = 32.32945 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.932989 0.032548 -0.206455 2 6 0 -2.575090 0.937759 -0.280224 3 6 0 -1.567091 0.189241 0.472668 4 6 0 -1.111996 -1.070294 -0.131433 5 6 0 -2.378734 -2.000700 -0.056645 6 6 0 -3.570997 -1.360767 -0.739871 7 1 0 -2.317005 0.864186 -1.343394 8 1 0 -0.847046 -0.947105 -1.183572 9 1 0 -0.283625 -1.527758 0.411264 10 1 0 -2.099332 -2.939327 -0.542597 11 1 0 -2.593124 -2.241102 0.989009 12 1 0 -3.370267 -1.285049 -1.816087 13 6 0 -4.960742 0.669118 -1.148495 14 1 0 -4.544689 0.860528 -2.143579 15 1 0 -5.794343 -0.031509 -1.261246 16 1 0 -5.372181 1.601761 -0.757451 17 6 0 -4.521912 -0.025447 1.203169 18 1 0 -4.726045 0.973656 1.596793 19 1 0 -5.472567 -0.562012 1.162828 20 1 0 -3.889547 -0.549575 1.922281 21 6 0 -1.302166 0.372453 1.914972 22 1 0 -0.223218 0.468840 2.073630 23 1 0 -1.811518 1.219161 2.366084 24 1 0 -1.585176 -0.548434 2.442033 25 6 0 -2.742263 2.408126 0.078788 26 1 0 -3.654661 2.794605 -0.377036 27 1 0 -2.854156 2.553403 1.156614 28 6 0 -1.548605 3.218446 -0.460670 29 1 0 -1.529035 3.127242 -1.551125 30 1 0 -1.722088 4.277050 -0.237785 31 6 0 0.621910 2.019816 -0.599580 32 1 0 0.302274 1.730986 -1.601994 33 6 0 -0.223937 2.798448 0.116612 34 6 0 0.117280 3.377398 1.459371 35 1 0 -0.768653 3.474600 2.095150 36 1 0 0.873161 2.806681 2.001267 37 1 0 0.514803 4.391920 1.329957 38 6 0 2.029597 1.644445 -0.247898 39 1 0 2.204114 1.695335 0.832127 40 7 0 -6.484700 -3.290104 -0.628310 41 1 0 -6.812633 -3.354926 -1.585938 42 1 0 -6.220127 -4.229870 -0.350488 43 1 0 -7.291975 -3.040755 -0.060250 44 1 0 -4.454564 -2.007763 -0.632654 45 1 0 2.687209 2.408110 -0.688032 46 6 0 2.452619 0.260743 -0.768053 47 1 0 1.860137 -0.510477 -0.265643 48 1 0 2.215546 0.197691 -1.839890 49 6 0 3.921568 -0.035219 -0.572459 50 6 0 4.855332 0.676505 -1.508441 51 1 0 4.790547 1.763097 -1.394509 52 1 0 5.898198 0.397477 -1.367929 53 1 0 4.589596 0.451577 -2.546701 54 6 0 4.296215 -0.900382 0.382841 55 1 0 3.519197 -1.382310 0.975038 56 6 0 5.679657 -1.318742 0.730958 57 1 0 5.872223 -1.206724 1.798792 58 1 0 6.448330 -0.783007 0.179145 59 17 0 5.922902 -3.078338 0.381654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3351637 0.0991975 0.0829339 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2014.5412765504 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000010 -0.000012 0.000056 Rot= 1.000000 -0.000005 -0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97279541 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14001354D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275055 0.000426834 0.000080591 2 6 0.000421416 0.000142362 -0.000262004 3 6 0.000169341 0.000050515 -0.000211700 4 6 0.000201014 0.000279633 -0.000218300 5 6 0.000506307 0.000063354 -0.000161290 6 6 -0.000451918 -0.000449386 0.000104423 7 1 -0.000038951 0.000006235 0.000081604 8 1 -0.000008760 -0.000044693 0.000094185 9 1 -0.000057476 -0.000024950 0.000013630 10 1 -0.000064687 0.000043772 0.000063962 11 1 -0.000068040 0.000006804 -0.000031390 12 1 -0.000013525 0.000011764 -0.000030810 13 6 -0.000115079 -0.000211943 -0.000885377 14 1 -0.000467355 -0.000535621 0.001070165 15 1 0.000476392 0.000569967 -0.000191052 16 1 0.000184767 -0.000287607 0.000142697 17 6 0.000283871 0.000288718 0.000020180 18 1 0.000045492 -0.000058946 -0.000115653 19 1 -0.000272782 -0.000204208 -0.000028047 20 1 0.000115924 -0.000163818 0.000096646 21 6 0.000298868 0.000132934 -0.000079726 22 1 -0.000085377 -0.000050142 0.000035094 23 1 -0.000018390 -0.000011699 0.000053301 24 1 -0.000022798 0.000098304 -0.000034491 25 6 0.000055616 -0.000069601 -0.000077139 26 1 -0.000219233 0.000100363 -0.000127318 27 1 -0.000044973 0.000029196 0.000232141 28 6 -0.000048791 0.000032010 -0.000028729 29 1 0.000006589 -0.000030804 -0.000014851 30 1 -0.000007936 -0.000024386 -0.000004405 31 6 -0.000030940 -0.000315308 0.000132207 32 1 0.000045470 0.000012623 -0.000012028 33 6 -0.000092542 0.000017991 -0.000017614 34 6 -0.000309506 0.000439753 0.000345219 35 1 0.000653340 0.000008930 -0.000260440 36 1 -0.000243573 0.000143565 0.000001268 37 1 -0.000212829 -0.000517254 0.000031552 38 6 -0.000003355 -0.000259152 0.000612853 39 1 -0.000017384 0.000003145 -0.000649649 40 7 -0.001946594 0.000553038 0.002459524 41 1 -0.000274812 0.000015675 -0.000130504 42 1 -0.000077647 0.000307959 -0.000162801 43 1 0.002318283 -0.000777145 -0.002006994 44 1 0.000328901 0.000311496 -0.000149622 45 1 -0.000329859 -0.000417024 0.000191426 46 6 -0.000044062 0.000311910 -0.000683998 47 1 0.000073429 0.000078484 -0.000081303 48 1 0.000050927 -0.000011205 0.000725301 49 6 -0.000228971 -0.000113999 0.000061155 50 6 -0.000084842 -0.000334606 0.000137680 51 1 -0.000098949 0.000491366 0.000137063 52 1 0.000298554 -0.000085118 -0.000030178 53 1 -0.000010207 -0.000034386 -0.000187482 54 6 -0.000300981 -0.000195291 0.000069516 55 1 0.000244884 0.000188259 -0.000141593 56 6 -0.000205150 -0.000045737 0.000166434 57 1 0.000022777 0.000020041 -0.000002531 58 1 0.000025232 0.000024375 -0.000042804 59 17 -0.000034059 0.000062651 -0.000097994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002459524 RMS 0.000416123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt224 Step number 1 out of a maximum of 20 Point Number: 224 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13988 NET REACTION COORDINATE UP TO THIS POINT = 32.46933 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.932954 0.032926 -0.206311 2 6 0 -2.574751 0.938597 -0.281357 3 6 0 -1.564084 0.191361 0.470354 4 6 0 -1.109284 -1.067711 -0.134422 5 6 0 -2.375037 -1.999010 -0.058843 6 6 0 -3.570223 -1.360881 -0.740086 7 1 0 -2.318460 0.865569 -1.344803 8 1 0 -0.844751 -0.944342 -1.186483 9 1 0 -0.280396 -1.524926 0.407483 10 1 0 -2.095469 -2.937307 -0.544777 11 1 0 -2.588091 -2.239593 0.986893 12 1 0 -3.370481 -1.284096 -1.816611 13 6 0 -4.960168 0.666881 -1.149092 14 1 0 -4.544519 0.852001 -2.141380 15 1 0 -5.793349 -0.030295 -1.263556 16 1 0 -5.369954 1.599027 -0.756635 17 6 0 -4.519595 -0.025568 1.203703 18 1 0 -4.723813 0.973024 1.596477 19 1 0 -5.469560 -0.564945 1.164478 20 1 0 -3.885354 -0.549473 1.921843 21 6 0 -1.298594 0.374644 1.912819 22 1 0 -0.220166 0.465368 2.073245 23 1 0 -1.804158 1.224004 2.363117 24 1 0 -1.586985 -0.543926 2.440071 25 6 0 -2.743851 2.408585 0.078076 26 1 0 -3.656151 2.794977 -0.379731 27 1 0 -2.857586 2.554012 1.156216 28 6 0 -1.549531 3.218574 -0.460792 29 1 0 -1.529516 3.126764 -1.551210 30 1 0 -1.722632 4.277309 -0.238405 31 6 0 0.619453 2.016066 -0.596732 32 1 0 0.300693 1.726433 -1.599205 33 6 0 -0.225766 2.797255 0.117656 34 6 0 0.115642 3.379070 1.459650 35 1 0 -0.769445 3.488972 2.092856 36 1 0 0.863165 2.803148 2.007517 37 1 0 0.523612 4.388231 1.325936 38 6 0 2.025982 1.639454 -0.242642 39 1 0 2.196889 1.683856 0.836906 40 7 0 -6.484924 -3.288815 -0.624468 41 1 0 -6.812990 -3.348967 -1.582916 42 1 0 -6.220277 -4.229451 -0.350485 43 1 0 -7.288267 -3.042430 -0.061668 44 1 0 -4.452126 -2.007821 -0.633047 45 1 0 2.683752 2.405333 -0.675109 46 6 0 2.452308 0.260294 -0.770296 47 1 0 1.859439 -0.514649 -0.274605 48 1 0 2.217230 0.202524 -1.841376 49 6 0 3.920722 -0.036016 -0.572822 50 6 0 4.855385 0.676699 -1.507301 51 1 0 4.776908 1.764951 -1.401780 52 1 0 5.901186 0.409895 -1.357002 53 1 0 4.599750 0.441007 -2.546419 54 6 0 4.294429 -0.901107 0.382729 55 1 0 3.517326 -1.381392 0.974200 56 6 0 5.677421 -1.319132 0.732780 57 1 0 5.867772 -1.208652 1.801216 58 1 0 6.446752 -0.781691 0.183258 59 17 0 5.922692 -3.078056 0.380819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3354038 0.0992366 0.0829695 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2014.9932244923 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000065 0.000013 0.000012 Rot= 1.000000 -0.000001 0.000013 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97282620 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13821377D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434193 -0.000570938 -0.000064344 2 6 -0.000010254 -0.000027656 0.000033648 3 6 -0.000073123 0.000491571 -0.000224932 4 6 0.000198387 0.000127705 -0.000225634 5 6 0.000058397 0.000159847 -0.000138982 6 6 0.000703155 0.000325568 -0.000013127 7 1 0.000055650 -0.000004763 -0.000005366 8 1 -0.000023050 -0.000008822 -0.000022568 9 1 -0.000003740 -0.000064684 0.000047683 10 1 -0.000014982 -0.000085784 -0.000032921 11 1 -0.000059132 -0.000042156 0.000080046 12 1 -0.000018489 -0.000018911 0.000055302 13 6 -0.000013837 0.000158808 0.001191632 14 1 0.000469163 0.000504464 -0.001048257 15 1 -0.000645727 -0.000614743 0.000137644 16 1 -0.000005924 0.000193274 -0.000255484 17 6 0.000032023 -0.000530525 -0.000067215 18 1 -0.000167564 0.000299563 0.000182307 19 1 0.000066014 0.000166330 0.000029930 20 1 0.000005423 0.000033322 -0.000026251 21 6 -0.000004173 0.000276128 -0.000287558 22 1 0.000358694 -0.000032030 0.000020646 23 1 -0.000070171 0.000006399 0.000032404 24 1 -0.000149156 -0.000180669 0.000102872 25 6 -0.000150313 0.000128759 -0.000129499 26 1 0.000174057 -0.000074341 0.000100558 27 1 0.000042244 -0.000022175 -0.000108290 28 6 -0.000058838 0.000017192 -0.000030189 29 1 0.000011259 -0.000016632 0.000000693 30 1 0.000041711 -0.000013846 0.000009924 31 6 -0.000179563 -0.000359407 0.000150684 32 1 0.000007424 0.000058451 0.000012261 33 6 -0.000375290 0.000254129 0.000221457 34 6 0.000135256 -0.000061417 -0.000022517 35 1 -0.000033216 -0.000033977 -0.000161104 36 1 -0.000030428 0.000170374 -0.000081016 37 1 0.000034783 -0.000191730 0.000042969 38 6 -0.000409961 -0.000619570 0.000203355 39 1 0.000065446 0.000032201 0.000251957 40 7 0.002015569 -0.000690646 -0.001517736 41 1 0.000238131 -0.000117094 0.000182127 42 1 -0.000054156 0.000207062 -0.000178864 43 1 -0.002186795 0.000693881 0.001658397 44 1 -0.000264305 -0.000213906 0.000085299 45 1 0.000190243 0.000276588 -0.000157169 46 6 -0.000106532 -0.000072684 0.000016365 47 1 0.000024344 -0.000042143 0.000078829 48 1 -0.000029627 0.000052945 -0.000198178 49 6 0.000104750 0.000047192 -0.000085918 50 6 0.000188439 0.000468614 -0.000014895 51 1 0.000136024 -0.000585000 -0.000071488 52 1 -0.000427389 0.000115800 -0.000055742 53 1 0.000068377 0.000078189 0.000205321 54 6 0.000115581 0.000113997 -0.000123128 55 1 -0.000254735 -0.000219116 0.000208069 56 6 -0.000106411 0.000004948 0.000121931 57 1 0.000024856 -0.000012632 -0.000035609 58 1 -0.000034620 -0.000060190 0.000000651 59 17 -0.000038091 0.000124885 -0.000080979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186795 RMS 0.000370119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt225 Step number 1 out of a maximum of 20 Point Number: 225 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13803 NET REACTION COORDINATE UP TO THIS POINT = 32.60736 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.931099 0.031544 -0.206137 2 6 0 -2.574172 0.939987 -0.282749 3 6 0 -1.562826 0.194492 0.468206 4 6 0 -1.107653 -1.065367 -0.136244 5 6 0 -2.372038 -1.998238 -0.059311 6 6 0 -3.567014 -1.361043 -0.739969 7 1 0 -2.318368 0.867161 -1.346335 8 1 0 -0.844493 -0.942093 -1.188782 9 1 0 -0.277557 -1.521437 0.404846 10 1 0 -2.092134 -2.936380 -0.545639 11 1 0 -2.584392 -2.239217 0.986478 12 1 0 -3.368871 -1.284885 -1.816675 13 6 0 -4.961698 0.665437 -1.146661 14 1 0 -4.548260 0.854689 -2.142848 15 1 0 -5.794939 -0.036440 -1.256756 16 1 0 -5.372281 1.597771 -0.756753 17 6 0 -4.518214 -0.027978 1.204207 18 1 0 -4.726840 0.970901 1.597781 19 1 0 -5.466742 -0.568799 1.165361 20 1 0 -3.882121 -0.549366 1.922571 21 6 0 -1.296399 0.376608 1.910819 22 1 0 -0.215072 0.453272 2.071881 23 1 0 -1.792934 1.232302 2.360568 24 1 0 -1.597997 -0.538997 2.438524 25 6 0 -2.744274 2.409767 0.076469 26 1 0 -3.656175 2.795615 -0.381960 27 1 0 -2.858928 2.555091 1.154451 28 6 0 -1.549907 3.220035 -0.461616 29 1 0 -1.528950 3.127998 -1.552002 30 1 0 -1.722628 4.278768 -0.239119 31 6 0 0.616572 2.012537 -0.594587 32 1 0 0.298244 1.723084 -1.597006 33 6 0 -0.227227 2.798105 0.117807 34 6 0 0.115809 3.379037 1.458922 35 1 0 -0.771251 3.498508 2.087022 36 1 0 0.856209 2.798515 2.010955 37 1 0 0.534284 4.383248 1.325045 38 6 0 2.022091 1.634163 -0.237942 39 1 0 2.188194 1.670800 0.843139 40 7 0 -6.484128 -3.286946 -0.623767 41 1 0 -6.819495 -3.342892 -1.579431 42 1 0 -6.217407 -4.228184 -0.356597 43 1 0 -7.287130 -3.043338 -0.048237 44 1 0 -4.448785 -2.009595 -0.632017 45 1 0 2.681384 2.404667 -0.661333 46 6 0 2.451565 0.259192 -0.772425 47 1 0 1.859367 -0.520838 -0.283175 48 1 0 2.219124 0.208509 -1.844648 49 6 0 3.920221 -0.035965 -0.573216 50 6 0 4.855445 0.678029 -1.506231 51 1 0 4.766111 1.765892 -1.410518 52 1 0 5.902568 0.422592 -1.344592 53 1 0 4.610806 0.430004 -2.545893 54 6 0 4.293004 -0.901687 0.382333 55 1 0 3.514793 -1.384955 0.971824 56 6 0 5.675698 -1.319497 0.733878 57 1 0 5.864808 -1.210324 1.802546 58 1 0 6.445284 -0.781671 0.185690 59 17 0 5.922316 -3.077820 0.380660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3355992 0.0992744 0.0830001 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2015.2622051577 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000011 -0.000065 0.000073 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97284717 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13313251D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094412 0.000501326 0.000027579 2 6 -0.000331322 0.000067279 -0.000018988 3 6 0.000530885 0.000007716 0.000012779 4 6 0.000104555 0.000184249 -0.000201684 5 6 0.000518148 0.000093206 -0.000166418 6 6 -0.000306507 -0.000260093 -0.000122404 7 1 -0.000027879 -0.000046904 -0.000011006 8 1 -0.000004357 -0.000040328 0.000051616 9 1 -0.000021266 -0.000004562 0.000038441 10 1 -0.000026745 -0.000018509 0.000017084 11 1 -0.000037242 -0.000006348 0.000085744 12 1 0.000054887 0.000039662 -0.000019319 13 6 -0.000029819 -0.000872923 -0.001027624 14 1 -0.000350982 -0.000427752 0.000855285 15 1 0.000581851 0.000685187 -0.000099312 16 1 -0.000108464 0.000248872 0.000360995 17 6 0.000353334 0.000502842 0.000256800 18 1 0.000205685 -0.000428612 -0.000238566 19 1 -0.000137481 -0.000175713 -0.000055234 20 1 -0.000126215 0.000004445 -0.000002631 21 6 0.000776038 0.000074752 0.000210836 22 1 -0.000942359 -0.000077304 -0.000019679 23 1 0.000174471 -0.000307980 -0.000129059 24 1 0.000143225 0.000460420 -0.000228159 25 6 -0.000216940 0.000050194 -0.000077782 26 1 0.000016728 0.000003598 0.000027918 27 1 0.000033704 -0.000019959 -0.000053469 28 6 -0.000025250 0.000104130 -0.000062761 29 1 -0.000003246 0.000018641 0.000014276 30 1 -0.000015405 -0.000000447 -0.000008964 31 6 -0.000410137 -0.000008224 0.000347178 32 1 -0.000008512 -0.000031343 -0.000109770 33 6 0.000242875 -0.000513117 -0.000231448 34 6 -0.000134536 0.000048895 0.000051967 35 1 -0.000057054 0.000056007 0.000162222 36 1 0.000011637 -0.000114962 -0.000005776 37 1 0.000061362 0.000225058 -0.000060208 38 6 -0.000332342 -0.000296630 0.000672505 39 1 0.000030540 0.000090343 0.000015049 40 7 -0.001916729 0.001173502 0.001929834 41 1 -0.000177164 -0.000026303 -0.000117286 42 1 0.000155274 -0.000447579 0.000018344 43 1 0.001956150 -0.000606106 -0.001677226 44 1 0.000115989 0.000184186 -0.000016643 45 1 0.000008510 -0.000058081 -0.000061471 46 6 -0.000018881 -0.000324735 -0.000297751 47 1 0.000058538 0.000232389 -0.000038266 48 1 0.000023083 -0.000067466 -0.000078627 49 6 -0.000022277 0.000010498 0.000044045 50 6 0.000323587 -0.000018572 -0.000253724 51 1 0.000046748 -0.000338484 -0.000111680 52 1 -0.000516460 0.000132583 -0.000134546 53 1 0.000133354 0.000256390 0.000634013 54 6 -0.000314594 -0.000172949 0.000042693 55 1 0.000201776 0.000172563 -0.000150741 56 6 -0.000224498 -0.000078486 0.000163204 57 1 0.000024445 0.000043495 0.000037748 58 1 0.000106086 0.000071751 -0.000074739 59 17 -0.000054389 0.000046290 -0.000115194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956150 RMS 0.000392381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt226 Step number 1 out of a maximum of 20 Point Number: 226 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14008 NET REACTION COORDINATE UP TO THIS POINT = 32.74745 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.929986 0.032426 -0.206090 2 6 0 -2.575573 0.940002 -0.283411 3 6 0 -1.559304 0.196696 0.466208 4 6 0 -1.104268 -1.063143 -0.138736 5 6 0 -2.367978 -1.996453 -0.061030 6 6 0 -3.565297 -1.360690 -0.740331 7 1 0 -2.320140 0.867284 -1.347198 8 1 0 -0.841402 -0.940431 -1.191222 9 1 0 -0.273973 -1.518771 0.402288 10 1 0 -2.087906 -2.934500 -0.547558 11 1 0 -2.578770 -2.237765 0.985353 12 1 0 -3.367387 -1.283867 -1.817080 13 6 0 -4.961572 0.663483 -1.146890 14 1 0 -4.548766 0.849450 -2.141356 15 1 0 -5.793745 -0.035845 -1.257688 16 1 0 -5.372963 1.595968 -0.755118 17 6 0 -4.515728 -0.027808 1.204702 18 1 0 -4.723592 0.969987 1.597188 19 1 0 -5.463613 -0.571842 1.166470 20 1 0 -3.878783 -0.548996 1.922499 21 6 0 -1.292856 0.378892 1.908511 22 1 0 -0.213913 0.450066 2.072747 23 1 0 -1.785734 1.236371 2.356678 24 1 0 -1.599958 -0.533824 2.435773 25 6 0 -2.746065 2.409950 0.075266 26 1 0 -3.657862 2.795941 -0.382611 27 1 0 -2.860046 2.555031 1.153050 28 6 0 -1.551152 3.220111 -0.462310 29 1 0 -1.529586 3.128667 -1.552739 30 1 0 -1.723245 4.278835 -0.239395 31 6 0 0.613751 2.008597 -0.591953 32 1 0 0.296785 1.717648 -1.594770 33 6 0 -0.229508 2.796341 0.118438 34 6 0 0.114225 3.379991 1.458830 35 1 0 -0.774187 3.511896 2.084350 36 1 0 0.846961 2.792625 2.015172 37 1 0 0.544536 4.380142 1.321444 38 6 0 2.018111 1.628967 -0.231225 39 1 0 2.178302 1.656793 0.852250 40 7 0 -6.484978 -3.285106 -0.620268 41 1 0 -6.821258 -3.336020 -1.576642 42 1 0 -6.219331 -4.229830 -0.359568 43 1 0 -7.284280 -3.043232 -0.048165 44 1 0 -4.446053 -2.009236 -0.630751 45 1 0 2.680055 2.404039 -0.645033 46 6 0 2.451311 0.257697 -0.776110 47 1 0 1.857342 -0.525757 -0.294680 48 1 0 2.223809 0.214484 -1.850495 49 6 0 3.919782 -0.036015 -0.573281 50 6 0 4.855737 0.678221 -1.504948 51 1 0 4.767857 1.764037 -1.411059 52 1 0 5.899983 0.422367 -1.344338 53 1 0 4.611359 0.432380 -2.542026 54 6 0 4.291282 -0.902331 0.381985 55 1 0 3.512471 -1.385763 0.969441 56 6 0 5.673735 -1.319396 0.735543 57 1 0 5.860851 -1.211130 1.804831 58 1 0 6.444083 -0.779831 0.189304 59 17 0 5.922093 -3.077239 0.380049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3359134 0.0993094 0.0830371 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2015.7169685500 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000056 -0.000016 0.000011 Rot= 1.000000 -0.000015 0.000011 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97287261 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13297591D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011192 -0.000399083 -0.000013234 2 6 0.000256045 0.000071164 -0.000076609 3 6 0.000040489 0.000301025 -0.000407262 4 6 0.000090169 0.000249796 -0.000077401 5 6 0.000170252 0.000022811 0.000044248 6 6 0.000320997 0.000144081 0.000153424 7 1 0.000018606 0.000027861 -0.000004842 8 1 0.000004511 0.000038643 -0.000068005 9 1 0.000034231 -0.000042420 0.000024467 10 1 -0.000029413 0.000007323 0.000020044 11 1 -0.000039783 0.000023648 -0.000125259 12 1 -0.000060541 -0.000019341 -0.000014208 13 6 0.000076643 0.000463712 0.000748017 14 1 0.000215517 0.000267020 -0.000465579 15 1 -0.000494266 -0.000500736 0.000041823 16 1 0.000208722 -0.000184457 -0.000253190 17 6 -0.000001489 -0.000833560 -0.000189116 18 1 -0.000193618 0.000370451 0.000212337 19 1 0.000323285 0.000366074 0.000016596 20 1 -0.000041895 0.000067119 -0.000032177 21 6 -0.000002116 0.000153729 -0.000248543 22 1 0.000498761 -0.000019178 0.000048325 23 1 -0.000177964 0.000177496 0.000122258 24 1 -0.000132248 -0.000175392 0.000109251 25 6 0.000140120 -0.000002906 -0.000120541 26 1 -0.000103403 0.000030614 -0.000076901 27 1 -0.000026545 0.000033421 0.000158715 28 6 -0.000047876 -0.000011480 -0.000064218 29 1 -0.000002168 -0.000026106 0.000023673 30 1 0.000014394 -0.000007282 0.000013336 31 6 -0.000148220 -0.000346730 0.000131975 32 1 0.000036036 0.000100780 0.000144924 33 6 -0.000235481 0.000122430 0.000062535 34 6 -0.000042776 0.000281794 0.000203687 35 1 0.000496125 -0.000084067 -0.000320240 36 1 -0.000233974 0.000280293 -0.000101543 37 1 -0.000221669 -0.000572547 0.000082813 38 6 0.000134616 -0.000365192 0.000521289 39 1 0.000006573 -0.000010088 -0.000772375 40 7 0.001508206 -0.000993839 -0.001376399 41 1 0.000243025 0.000058379 0.000299486 42 1 -0.000221325 0.000680945 -0.000038543 43 1 -0.001512704 0.000350259 0.001263319 44 1 -0.000101714 -0.000098875 -0.000061624 45 1 -0.000440254 -0.000527712 0.000250204 46 6 -0.000143506 0.000339119 -0.000220867 47 1 0.000160017 0.000122464 -0.000083228 48 1 -0.000001586 0.000082842 0.000485556 49 6 -0.000224341 -0.000070110 -0.000078147 50 6 -0.000715443 -0.000410020 0.000710295 51 1 -0.000170376 0.001173803 0.000318052 52 1 0.001306425 -0.000338796 0.000231796 53 1 -0.000296165 -0.000369667 -0.001220613 54 6 -0.000002242 -0.000012789 -0.000028514 55 1 -0.000046698 -0.000071741 0.000065473 56 6 -0.000069296 0.000042343 0.000120335 57 1 0.000019435 -0.000027905 -0.000073019 58 1 -0.000088743 -0.000088092 0.000049073 59 17 -0.000042171 0.000158671 -0.000065127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512704 RMS 0.000367341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt227 Step number 1 out of a maximum of 20 Point Number: 227 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13954 NET REACTION COORDINATE UP TO THIS POINT = 32.88698 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.929127 0.031492 -0.206101 2 6 0 -2.574871 0.941435 -0.284438 3 6 0 -1.556775 0.199763 0.463900 4 6 0 -1.102410 -1.060277 -0.141190 5 6 0 -2.364699 -1.995187 -0.061733 6 6 0 -3.563533 -1.361030 -0.740111 7 1 0 -2.320827 0.869450 -1.348660 8 1 0 -0.841076 -0.936663 -1.194381 9 1 0 -0.269864 -1.514787 0.397928 10 1 0 -2.083994 -2.933099 -0.548014 11 1 0 -2.574346 -2.235857 0.984657 12 1 0 -3.367043 -1.284076 -1.817217 13 6 0 -4.961516 0.661996 -1.145987 14 1 0 -4.549669 0.848319 -2.141756 15 1 0 -5.793799 -0.039845 -1.255190 16 1 0 -5.372353 1.594230 -0.755004 17 6 0 -4.513625 -0.028913 1.204750 18 1 0 -4.722924 0.969306 1.598362 19 1 0 -5.460864 -0.570468 1.166590 20 1 0 -3.877179 -0.549183 1.922857 21 6 0 -1.289481 0.381606 1.906580 22 1 0 -0.208538 0.438528 2.072993 23 1 0 -1.773619 1.246083 2.352969 24 1 0 -1.610415 -0.527255 2.434517 25 6 0 -2.746887 2.410932 0.074423 26 1 0 -3.658585 2.796515 -0.385076 27 1 0 -2.862489 2.556334 1.152370 28 6 0 -1.551722 3.220788 -0.462625 29 1 0 -1.529870 3.129000 -1.552889 30 1 0 -1.722988 4.279658 -0.239730 31 6 0 0.610654 2.004421 -0.589132 32 1 0 0.293626 1.713255 -1.591401 33 6 0 -0.231272 2.795455 0.119175 34 6 0 0.113575 3.380570 1.458402 35 1 0 -0.773480 3.520031 2.081471 36 1 0 0.840729 2.791052 2.017917 37 1 0 0.550054 4.376125 1.319111 38 6 0 2.014122 1.623096 -0.226934 39 1 0 2.172468 1.645734 0.854755 40 7 0 -6.484561 -3.283844 -0.618939 41 1 0 -6.824704 -3.327886 -1.573310 42 1 0 -6.214482 -4.227718 -0.364252 43 1 0 -7.283483 -3.049083 -0.036505 44 1 0 -4.443668 -2.010887 -0.630729 45 1 0 2.674643 2.398603 -0.634717 46 6 0 2.450400 0.256840 -0.777576 47 1 0 1.857632 -0.530222 -0.302210 48 1 0 2.223969 0.219727 -1.851304 49 6 0 3.918619 -0.037171 -0.574288 50 6 0 4.855623 0.679175 -1.503651 51 1 0 4.752840 1.767730 -1.414868 52 1 0 5.905237 0.436602 -1.330986 53 1 0 4.623064 0.422778 -2.544468 54 6 0 4.289672 -0.903125 0.381558 55 1 0 3.510250 -1.387626 0.967613 56 6 0 5.671737 -1.319651 0.737026 57 1 0 5.856731 -1.212940 1.806773 58 1 0 6.442626 -0.779161 0.193022 59 17 0 5.921817 -3.076746 0.379558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3361671 0.0993531 0.0830753 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2016.1524190308 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000032 0.000025 0.000067 Rot= 1.000000 0.000004 0.000004 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97290235 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13390119D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422589 0.000056119 0.000042472 2 6 -0.000140748 -0.000091115 -0.000066289 3 6 0.000154535 0.000375244 -0.000075300 4 6 0.000372608 0.000099235 -0.000331956 5 6 0.000239152 0.000175192 -0.000206268 6 6 0.000325983 -0.000053263 -0.000091239 7 1 0.000020203 -0.000023963 0.000044831 8 1 -0.000076200 -0.000069876 0.000154274 9 1 -0.000175341 0.000014725 -0.000033482 10 1 -0.000047626 -0.000030151 0.000006487 11 1 -0.000054444 -0.000052566 0.000093446 12 1 0.000018034 -0.000020872 0.000045183 13 6 -0.000283579 -0.000470896 -0.000054434 14 1 0.000003535 0.000044753 0.000037135 15 1 0.000168630 0.000280800 0.000038743 16 1 -0.000058307 0.000117944 -0.000011350 17 6 0.000296492 0.000658873 0.000131750 18 1 0.000109445 -0.000136010 -0.000121964 19 1 -0.000616432 -0.000427012 -0.000001801 20 1 0.000138172 -0.000167528 0.000092597 21 6 0.000450481 0.000100854 0.000127888 22 1 -0.000551483 -0.000026176 -0.000052990 23 1 0.000152977 -0.000338482 -0.000086443 24 1 0.000083959 0.000358913 -0.000152544 25 6 -0.000266317 0.000114020 -0.000100662 26 1 0.000134948 -0.000046193 0.000080830 27 1 0.000025218 -0.000019249 -0.000088920 28 6 -0.000027228 0.000072253 0.000018723 29 1 0.000023257 -0.000007675 -0.000052476 30 1 0.000012574 -0.000028375 0.000002576 31 6 -0.000197571 -0.000460663 0.000233357 32 1 0.000003167 0.000001268 -0.000127638 33 6 -0.000196938 0.000169442 0.000134099 34 6 0.000012210 -0.000241019 -0.000283633 35 1 -0.000399786 0.000022638 0.000182199 36 1 0.000245381 -0.000140775 0.000126444 37 1 0.000170276 0.000323809 -0.000085941 38 6 -0.000845578 -0.000904577 0.000161075 39 1 0.000066972 0.000068246 0.000682976 40 7 -0.000940940 0.000797655 0.001573677 41 1 -0.000220626 -0.000136552 -0.000241892 42 1 0.000143518 -0.000336165 -0.000147479 43 1 0.001038103 -0.000237151 -0.001044653 44 1 0.000006243 0.000042668 0.000060529 45 1 0.000622143 0.000814857 -0.000379341 46 6 0.000021550 -0.000185362 -0.000278015 47 1 -0.000127039 -0.000192940 0.000131197 48 1 -0.000028354 -0.000043943 -0.000235284 49 6 0.000218585 0.000022458 -0.000035886 50 6 0.000783519 0.000763542 -0.000225546 51 1 0.000232004 -0.001094304 -0.000277776 52 1 -0.001296616 0.000250595 -0.000216395 53 1 0.000145043 0.000278691 0.000895183 54 6 -0.000165388 -0.000087031 -0.000043790 55 1 0.000015771 -0.000002515 0.000040157 56 6 -0.000178885 -0.000061371 0.000168358 57 1 0.000023046 -0.000005157 -0.000032982 58 1 0.000026300 0.000011634 -0.000042205 59 17 -0.000031196 0.000102498 -0.000079611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573677 RMS 0.000336163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt228 Step number 1 out of a maximum of 20 Point Number: 228 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13940 NET REACTION COORDINATE UP TO THIS POINT = 33.02638 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.927135 0.031653 -0.206164 2 6 0 -2.575041 0.942033 -0.285818 3 6 0 -1.554173 0.202859 0.461521 4 6 0 -1.099646 -1.057897 -0.143257 5 6 0 -2.361174 -1.993478 -0.062832 6 6 0 -3.560236 -1.360484 -0.740594 7 1 0 -2.321168 0.870114 -1.350014 8 1 0 -0.838979 -0.935678 -1.196340 9 1 0 -0.267722 -1.512038 0.396125 10 1 0 -2.080639 -2.931615 -0.548783 11 1 0 -2.570653 -2.234226 0.983687 12 1 0 -3.364742 -1.283854 -1.817788 13 6 0 -4.962431 0.660763 -1.144873 14 1 0 -4.552434 0.847987 -2.141889 15 1 0 -5.794160 -0.041157 -1.251833 16 1 0 -5.373487 1.593100 -0.754892 17 6 0 -4.512236 -0.029694 1.205145 18 1 0 -4.723089 0.968061 1.598005 19 1 0 -5.458860 -0.575680 1.167544 20 1 0 -3.873399 -0.548926 1.922854 21 6 0 -1.286420 0.383931 1.904208 22 1 0 -0.205959 0.431191 2.072798 23 1 0 -1.764001 1.251800 2.349967 24 1 0 -1.616752 -0.521283 2.431955 25 6 0 -2.748169 2.411572 0.072628 26 1 0 -3.659470 2.796723 -0.387611 27 1 0 -2.864766 2.556829 1.150522 28 6 0 -1.552593 3.221731 -0.463385 29 1 0 -1.529553 3.129856 -1.553757 30 1 0 -1.723671 4.280470 -0.240295 31 6 0 0.607041 1.999082 -0.586471 32 1 0 0.290993 1.707952 -1.589147 33 6 0 -0.233271 2.795405 0.119577 34 6 0 0.112645 3.380313 1.458111 35 1 0 -0.776535 3.528235 2.077656 36 1 0 0.834064 2.786499 2.021740 37 1 0 0.557784 4.372452 1.317359 38 6 0 2.009503 1.616793 -0.221487 39 1 0 2.162293 1.631118 0.862886 40 7 0 -6.484144 -3.282154 -0.615608 41 1 0 -6.828938 -3.322211 -1.569364 42 1 0 -6.213858 -4.228381 -0.368135 43 1 0 -7.280057 -3.049737 -0.032140 44 1 0 -4.439701 -2.011003 -0.629838 45 1 0 2.672850 2.399834 -0.619140 46 6 0 2.449912 0.254855 -0.780906 47 1 0 1.856546 -0.537865 -0.312847 48 1 0 2.227374 0.224252 -1.856064 49 6 0 3.918402 -0.036843 -0.574271 50 6 0 4.856031 0.681545 -1.501510 51 1 0 4.755718 1.767622 -1.413530 52 1 0 5.902062 0.437148 -1.329693 53 1 0 4.623678 0.426576 -2.540635 54 6 0 4.288063 -0.904102 0.380957 55 1 0 3.508071 -1.390638 0.964909 56 6 0 5.669950 -1.319909 0.737998 57 1 0 5.854266 -1.213914 1.807798 58 1 0 6.440876 -0.778603 0.194851 59 17 0 5.921454 -3.076381 0.379252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3364702 0.0993933 0.0831127 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2016.5723674080 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000004 -0.000059 0.000032 Rot= 1.000000 -0.000015 0.000008 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97294126 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13875026D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191766 0.000085481 -0.000007213 2 6 -0.000156528 0.000206029 -0.000027923 3 6 0.000434609 0.000110706 -0.000079631 4 6 -0.000029245 0.000172560 -0.000089376 5 6 0.000365858 0.000101327 -0.000042619 6 6 -0.000168853 -0.000058988 -0.000018962 7 1 -0.000013712 0.000005129 -0.000041954 8 1 0.000023534 0.000024515 -0.000089216 9 1 0.000147774 -0.000039556 0.000070764 10 1 0.000002425 -0.000015024 -0.000011545 11 1 0.000004015 -0.000004765 0.000053997 12 1 0.000012379 0.000028716 -0.000018083 13 6 0.000359557 -0.000260091 -0.000410902 14 1 -0.000106581 -0.000160296 0.000339667 15 1 -0.000046081 -0.000004787 -0.000056140 16 1 -0.000059952 0.000204547 0.000205431 17 6 0.000164535 -0.000408408 -0.000000029 18 1 -0.000027062 0.000006692 0.000019071 19 1 0.000300066 0.000241467 -0.000011143 20 1 -0.000170507 0.000091942 -0.000074675 21 6 0.000317340 0.000084638 0.000003269 22 1 -0.000211726 -0.000012051 -0.000029203 23 1 -0.000009832 -0.000057162 -0.000014757 24 1 0.000034133 0.000118208 -0.000053141 25 6 -0.000137811 0.000054016 -0.000048922 26 1 0.000056602 -0.000004889 0.000027245 27 1 0.000032744 -0.000011078 -0.000097007 28 6 -0.000023245 0.000029465 -0.000093247 29 1 -0.000009163 0.000024330 0.000048993 30 1 -0.000001029 0.000030581 0.000001487 31 6 -0.000509919 0.000137092 0.000379807 32 1 -0.000017487 -0.000007361 -0.000030885 33 6 0.000214130 -0.000621783 -0.000267137 34 6 -0.000129126 0.000087798 0.000169355 35 1 0.000150576 0.000012753 -0.000021639 36 1 -0.000069990 0.000049072 -0.000110009 37 1 -0.000004235 0.000035818 0.000016543 38 6 0.000262268 0.000143461 0.000456230 39 1 0.000000636 -0.000020564 -0.000372201 40 7 0.000291216 -0.000079235 -0.000519329 41 1 0.000182574 -0.000007129 0.000261576 42 1 -0.000021259 0.000082853 0.000003277 43 1 -0.000429389 0.000094365 0.000396530 44 1 0.000002963 0.000047062 -0.000031590 45 1 -0.000583308 -0.000767889 0.000260054 46 6 -0.000208522 -0.000344707 0.000005547 47 1 0.000306836 0.000468707 -0.000168541 48 1 0.000004212 0.000053033 0.000058087 49 6 -0.000145739 0.000002228 -0.000030277 50 6 -0.000563832 -0.000382855 0.000248784 51 1 -0.000112531 0.000618598 0.000120901 52 1 0.000790301 -0.000179580 0.000160584 53 1 -0.000125543 -0.000062552 -0.000358034 54 6 -0.000125451 -0.000069116 -0.000012079 55 1 0.000074578 0.000060677 -0.000079582 56 6 -0.000140438 -0.000024229 0.000055955 57 1 -0.000000393 0.000016612 0.000055994 58 1 0.000042389 0.000031677 -0.000022466 59 17 -0.000027995 0.000041938 -0.000079687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790301 RMS 0.000205360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt229 Step number 1 out of a maximum of 20 Point Number: 229 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13959 NET REACTION COORDINATE UP TO THIS POINT = 33.16597 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.926098 0.031611 -0.206106 2 6 0 -2.575652 0.943493 -0.286661 3 6 0 -1.550228 0.206614 0.459016 4 6 0 -1.096076 -1.054477 -0.146071 5 6 0 -2.356392 -1.991241 -0.063527 6 6 0 -3.558186 -1.360543 -0.740190 7 1 0 -2.322657 0.872298 -1.351346 8 1 0 -0.836828 -0.932212 -1.199778 9 1 0 -0.262065 -1.507351 0.392173 10 1 0 -2.075596 -2.929434 -0.549292 11 1 0 -2.563898 -2.231681 0.983709 12 1 0 -3.363032 -1.283316 -1.817473 13 6 0 -4.961424 0.658748 -1.145089 14 1 0 -4.551318 0.844184 -2.140947 15 1 0 -5.792589 -0.044012 -1.252740 16 1 0 -5.373562 1.591038 -0.753631 17 6 0 -4.509888 -0.030193 1.205199 18 1 0 -4.720396 0.967411 1.598866 19 1 0 -5.456449 -0.574111 1.167216 20 1 0 -3.872569 -0.550074 1.922738 21 6 0 -1.282709 0.387240 1.901782 22 1 0 -0.202966 0.425134 2.073337 23 1 0 -1.754717 1.258646 2.346054 24 1 0 -1.622417 -0.514670 2.429077 25 6 0 -2.749876 2.412684 0.071729 26 1 0 -3.660957 2.798065 -0.387961 27 1 0 -2.865664 2.557596 1.149337 28 6 0 -1.553639 3.221995 -0.463801 29 1 0 -1.530096 3.130519 -1.554072 30 1 0 -1.722948 4.281057 -0.240415 31 6 0 0.602921 1.993958 -0.583325 32 1 0 0.287097 1.701384 -1.585786 33 6 0 -0.235895 2.792451 0.120662 34 6 0 0.111839 3.380897 1.457822 35 1 0 -0.776475 3.537825 2.076310 36 1 0 0.827987 2.783022 2.023355 37 1 0 0.565140 4.369512 1.314134 38 6 0 2.004820 1.610525 -0.216569 39 1 0 2.155809 1.619332 0.867284 40 7 0 -6.484345 -3.280579 -0.613805 41 1 0 -6.832455 -3.314945 -1.566006 42 1 0 -6.212406 -4.228151 -0.373055 43 1 0 -7.278723 -3.052365 -0.024069 44 1 0 -4.436568 -2.011832 -0.629024 45 1 0 2.666135 2.392793 -0.610066 46 6 0 2.448478 0.252365 -0.782472 47 1 0 1.856895 -0.541302 -0.318752 48 1 0 2.227442 0.227768 -1.857973 49 6 0 3.917044 -0.037853 -0.574867 50 6 0 4.855127 0.682417 -1.499782 51 1 0 4.750243 1.769164 -1.411327 52 1 0 5.903310 0.442491 -1.324324 53 1 0 4.626364 0.427773 -2.539908 54 6 0 4.286423 -0.904980 0.380433 55 1 0 3.506002 -1.392287 0.962613 56 6 0 5.667990 -1.319849 0.739495 57 1 0 5.849906 -1.215096 1.810041 58 1 0 6.439672 -0.776945 0.198611 59 17 0 5.921379 -3.075728 0.378550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3368434 0.0994423 0.0831604 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2017.1724935859 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000056 0.000031 0.000058 Rot= 1.000000 -0.000001 0.000006 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97297236 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14161669D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339979 -0.000112082 0.000045110 2 6 0.000106491 -0.000161899 -0.000118846 3 6 -0.000022226 0.000333258 -0.000274404 4 6 0.000228556 0.000163451 -0.000146142 5 6 0.000117878 0.000072799 0.000024834 6 6 0.000495546 0.000147599 0.000022795 7 1 -0.000020960 0.000003143 0.000068623 8 1 -0.000029140 -0.000005939 0.000060237 9 1 -0.000150566 0.000043749 -0.000089776 10 1 0.000004828 -0.000003307 0.000001598 11 1 0.000002817 0.000014827 -0.000101419 12 1 -0.000030387 -0.000035418 -0.000006692 13 6 -0.000460875 -0.000050285 0.000548605 14 1 0.000160545 0.000245639 -0.000393542 15 1 -0.000000054 0.000070915 0.000075513 16 1 0.000116134 -0.000230545 -0.000263669 17 6 0.000083232 0.000263264 -0.000059775 18 1 0.000031548 0.000012863 -0.000007890 19 1 -0.000309138 -0.000182175 0.000006659 20 1 0.000175342 -0.000129558 0.000116570 21 6 0.000120713 -0.000020428 -0.000051033 22 1 0.000115128 0.000017598 0.000013244 23 1 -0.000060394 0.000059283 0.000049988 24 1 -0.000009414 0.000029125 0.000005575 25 6 0.000109312 -0.000016327 -0.000119565 26 1 -0.000111566 0.000040027 -0.000088897 27 1 -0.000049724 0.000037470 0.000177350 28 6 0.000001209 0.000050679 0.000013531 29 1 0.000006463 -0.000013166 -0.000021714 30 1 0.000026394 -0.000063641 0.000019700 31 6 -0.000013195 -0.000693349 -0.000008394 32 1 0.000016136 0.000059104 0.000041337 33 6 -0.000395354 0.000604936 0.000256318 34 6 -0.000006753 0.000082634 -0.000143246 35 1 0.000088552 -0.000044127 -0.000110266 36 1 0.000078142 0.000056622 0.000105749 37 1 -0.000146617 -0.000312751 -0.000024909 38 6 -0.000789246 -0.001137881 0.000288920 39 1 0.000038397 0.000073932 0.000147602 40 7 -0.000399071 0.000127246 0.000754520 41 1 -0.000085734 -0.000007492 -0.000117375 42 1 -0.000013874 0.000133176 -0.000034247 43 1 0.000525902 -0.000163384 -0.000467433 44 1 -0.000102564 -0.000098061 0.000043548 45 1 0.000654058 0.000850627 -0.000241832 46 6 0.000260066 0.000520798 -0.000329987 47 1 -0.000382557 -0.000638606 0.000199495 48 1 -0.000021876 -0.000069326 0.000024222 49 6 -0.000028821 -0.000009100 -0.000044738 50 6 0.000297249 0.000350204 0.000421955 51 1 0.000010696 -0.000033613 0.000004296 52 1 -0.000316828 -0.000017650 -0.000063701 53 1 -0.000052728 -0.000120931 -0.000250155 54 6 -0.000059747 -0.000067311 -0.000034378 55 1 -0.000040702 -0.000065268 0.000060628 56 6 -0.000039775 0.000009693 0.000114137 57 1 0.000003498 -0.000021931 -0.000083244 58 1 -0.000058198 -0.000051384 0.000037148 59 17 -0.000006729 0.000102274 -0.000052532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137881 RMS 0.000233383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt230 Step number 1 out of a maximum of 20 Point Number: 230 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14378 NET REACTION COORDINATE UP TO THIS POINT = 33.30976 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.924228 0.031739 -0.206415 2 6 0 -2.575554 0.944084 -0.287758 3 6 0 -1.547725 0.209679 0.456956 4 6 0 -1.094153 -1.051633 -0.148472 5 6 0 -2.353056 -1.989674 -0.064403 6 6 0 -3.555401 -1.360156 -0.740469 7 1 0 -2.323406 0.873164 -1.352517 8 1 0 -0.836406 -0.929286 -1.202507 9 1 0 -0.259285 -1.503944 0.388196 10 1 0 -2.071661 -2.927902 -0.549856 11 1 0 -2.559776 -2.229656 0.982857 12 1 0 -3.361865 -1.283669 -1.818103 13 6 0 -4.962051 0.657636 -1.144383 14 1 0 -4.553527 0.845004 -2.142246 15 1 0 -5.792915 -0.045031 -1.249825 16 1 0 -5.373495 1.589928 -0.754662 17 6 0 -4.508258 -0.030353 1.205175 18 1 0 -4.718527 0.966929 1.598899 19 1 0 -5.454789 -0.575718 1.167497 20 1 0 -3.869857 -0.550384 1.922415 21 6 0 -1.279746 0.389331 1.900221 22 1 0 -0.199377 0.414440 2.074528 23 1 0 -1.743597 1.266570 2.342946 24 1 0 -1.632281 -0.508129 2.427725 25 6 0 -2.750801 2.413243 0.070269 26 1 0 -3.661341 2.798377 -0.392201 27 1 0 -2.869530 2.558647 1.148182 28 6 0 -1.554132 3.223170 -0.463899 29 1 0 -1.530245 3.132448 -1.554191 30 1 0 -1.723185 4.281765 -0.239169 31 6 0 0.598991 1.988208 -0.580997 32 1 0 0.283412 1.696120 -1.583412 33 6 0 -0.237471 2.792971 0.120777 34 6 0 0.111608 3.380890 1.456860 35 1 0 -0.776392 3.543105 2.072913 36 1 0 0.824021 2.782556 2.025901 37 1 0 0.568208 4.365914 1.311342 38 6 0 1.999783 1.603349 -0.211555 39 1 0 2.145721 1.604927 0.873525 40 7 0 -6.483586 -3.279680 -0.610509 41 1 0 -6.835253 -3.307963 -1.561804 42 1 0 -6.208718 -4.227975 -0.377048 43 1 0 -7.275327 -3.057276 -0.017861 44 1 0 -4.433376 -2.012783 -0.627842 45 1 0 2.664483 2.394198 -0.593573 46 6 0 2.447826 0.250820 -0.785664 47 1 0 1.854873 -0.551756 -0.331440 48 1 0 2.230945 0.232612 -1.862275 49 6 0 3.916213 -0.037924 -0.574996 50 6 0 4.855210 0.685591 -1.496847 51 1 0 4.746259 1.772244 -1.409121 52 1 0 5.902536 0.447764 -1.318245 53 1 0 4.630768 0.428251 -2.538495 54 6 0 4.284650 -0.906503 0.379546 55 1 0 3.503684 -1.396829 0.959252 56 6 0 5.666227 -1.320210 0.740311 57 1 0 5.846948 -1.216203 1.810918 58 1 0 6.437968 -0.776453 0.200752 59 17 0 5.921267 -3.075443 0.378273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3371085 0.0994866 0.0831978 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2017.5817508630 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000007 -0.000016 0.000027 Rot= 1.000000 -0.000016 0.000009 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97299617 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14489583D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128919 -0.000012913 0.000014274 2 6 -0.000035333 0.000225480 -0.000057525 3 6 0.000278085 0.000152180 -0.000007035 4 6 0.000226874 0.000119546 -0.000197966 5 6 0.000276480 0.000148520 -0.000122525 6 6 -0.000146313 -0.000220304 0.000046991 7 1 0.000045710 0.000020242 -0.000027549 8 1 -0.000021791 -0.000014097 0.000029906 9 1 0.000045778 -0.000007385 0.000034577 10 1 -0.000020837 0.000022726 0.000005602 11 1 -0.000009287 -0.000022302 0.000038768 12 1 0.000013246 0.000008362 0.000016688 13 6 0.000507823 0.000018289 -0.000533649 14 1 -0.000145673 -0.000204837 0.000463661 15 1 -0.000164459 -0.000154300 -0.000051659 16 1 -0.000115611 0.000204766 0.000194607 17 6 0.000185699 -0.000380585 -0.000039659 18 1 -0.000069464 0.000158662 0.000065778 19 1 0.000078639 0.000101064 0.000012812 20 1 -0.000070324 0.000039212 -0.000052405 21 6 0.000277032 0.000125842 0.000072943 22 1 -0.000396781 0.000033733 -0.000072703 23 1 0.000116114 -0.000252009 -0.000081451 24 1 0.000116234 0.000238328 -0.000125352 25 6 -0.000343814 0.000215790 -0.000017728 26 1 0.000210543 -0.000088653 0.000146854 27 1 0.000052509 -0.000029620 -0.000260270 28 6 -0.000132161 0.000065934 -0.000015055 29 1 0.000011046 0.000016393 -0.000025544 30 1 -0.000047628 0.000069112 -0.000017699 31 6 -0.000382827 0.000129394 0.000412000 32 1 -0.000007884 -0.000046027 -0.000058567 33 6 0.000213402 -0.000717494 -0.000192080 34 6 -0.000225111 -0.000302929 -0.000110995 35 1 -0.000386352 0.000072879 0.000231305 36 1 0.000260246 -0.000224550 0.000026917 37 1 0.000334589 0.000685316 -0.000094751 38 6 0.000451878 0.000687948 0.000106714 39 1 -0.000049716 -0.000117330 -0.000064462 40 7 0.000475317 0.000021672 -0.000311735 41 1 0.000074993 -0.000069033 0.000010060 42 1 0.000029990 -0.000047261 -0.000036541 43 1 -0.000550027 0.000179136 0.000470660 44 1 0.000157010 0.000193085 -0.000022630 45 1 -0.000868538 -0.001139485 0.000325779 46 6 -0.000611453 -0.001147827 0.000049659 47 1 0.000677151 0.001100849 -0.000376355 48 1 0.000024027 0.000104735 0.000084014 49 6 0.000019231 -0.000083442 0.000052155 50 6 -0.000374959 0.000095738 -0.000233390 51 1 0.000073260 -0.000242596 -0.000074660 52 1 0.000212064 0.000026530 0.000068165 53 1 0.000034525 0.000191938 0.000442057 54 6 -0.000166477 -0.000077451 -0.000033946 55 1 0.000130316 0.000104612 -0.000116576 56 6 -0.000178823 -0.000044618 0.000037483 57 1 -0.000003410 0.000003563 0.000059839 58 1 0.000027655 0.000028579 -0.000024960 59 17 0.000016504 0.000036891 -0.000062848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147827 RMS 0.000265802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt231 Step number 1 out of a maximum of 20 Point Number: 231 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14392 NET REACTION COORDINATE UP TO THIS POINT = 33.45368 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.923184 0.031614 -0.206274 2 6 0 -2.575406 0.945520 -0.288852 3 6 0 -1.544791 0.213402 0.454572 4 6 0 -1.090821 -1.048458 -0.150861 5 6 0 -2.348786 -1.987433 -0.065251 6 6 0 -3.552740 -1.359950 -0.740229 7 1 0 -2.323662 0.875174 -1.353848 8 1 0 -0.834279 -0.926561 -1.205114 9 1 0 -0.254959 -1.499662 0.385197 10 1 0 -2.067151 -2.925549 -0.550679 11 1 0 -2.554260 -2.227365 0.982268 12 1 0 -3.359844 -1.283346 -1.817950 13 6 0 -4.962108 0.656010 -1.144005 14 1 0 -4.554206 0.841676 -2.141048 15 1 0 -5.792612 -0.048502 -1.248690 16 1 0 -5.374773 1.588244 -0.753911 17 6 0 -4.506215 -0.031454 1.205441 18 1 0 -4.717643 0.966045 1.600003 19 1 0 -5.452596 -0.576362 1.167962 20 1 0 -3.867365 -0.551258 1.922293 21 6 0 -1.277149 0.392101 1.897972 22 1 0 -0.198091 0.410323 2.074381 23 1 0 -1.736101 1.271318 2.340035 24 1 0 -1.636539 -0.502133 2.424646 25 6 0 -2.752414 2.414539 0.068760 26 1 0 -3.662670 2.798835 -0.393296 27 1 0 -2.871001 2.559850 1.146133 28 6 0 -1.555280 3.224000 -0.464638 29 1 0 -1.530317 3.133706 -1.555067 30 1 0 -1.723314 4.282801 -0.239647 31 6 0 0.595417 1.983386 -0.577835 32 1 0 0.280066 1.689212 -1.579996 33 6 0 -0.239854 2.790757 0.121619 34 6 0 0.110558 3.381077 1.456664 35 1 0 -0.780228 3.556841 2.068941 36 1 0 0.815082 2.774698 2.030450 37 1 0 0.581805 4.362312 1.307291 38 6 0 1.995477 1.597376 -0.206509 39 1 0 2.137695 1.590339 0.879757 40 7 0 -6.483233 -3.277946 -0.608381 41 1 0 -6.838984 -3.302697 -1.558258 42 1 0 -6.206633 -4.227052 -0.380243 43 1 0 -7.273953 -3.058975 -0.010269 44 1 0 -4.429670 -2.012409 -0.627055 45 1 0 2.658139 2.386224 -0.583465 46 6 0 2.446651 0.248051 -0.788022 47 1 0 1.855835 -0.552506 -0.337706 48 1 0 2.231495 0.236449 -1.864835 49 6 0 3.915337 -0.038682 -0.575559 50 6 0 4.854495 0.687083 -1.495064 51 1 0 4.743135 1.772782 -1.407800 52 1 0 5.902956 0.453435 -1.313114 53 1 0 4.633108 0.430668 -2.536182 54 6 0 4.283307 -0.907462 0.378702 55 1 0 3.501879 -1.398932 0.956073 56 6 0 5.664373 -1.320453 0.741594 57 1 0 5.842724 -1.217814 1.812891 58 1 0 6.436777 -0.775345 0.204211 59 17 0 5.921373 -3.075042 0.377747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3374499 0.0995278 0.0832386 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2018.1057838373 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000021 0.000002 0.000072 Rot= 1.000000 -0.000000 0.000005 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97302137 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14749863D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176443 0.000061949 -0.000054578 2 6 -0.000250305 0.000192789 -0.000166399 3 6 0.000332045 -0.000000738 -0.000060390 4 6 0.000032750 0.000281685 -0.000107131 5 6 0.000297556 0.000082156 -0.000034064 6 6 0.000212837 0.000218656 -0.000066704 7 1 -0.000035020 -0.000014752 0.000002410 8 1 0.000015720 0.000010446 -0.000049794 9 1 0.000026711 -0.000009628 0.000025522 10 1 -0.000005685 -0.000017848 0.000002609 11 1 0.000006632 -0.000031791 0.000046377 12 1 -0.000013326 0.000016182 -0.000015370 13 6 -0.000260164 -0.000370195 0.000306886 14 1 0.000093806 0.000090993 -0.000270523 15 1 0.000204865 0.000223049 0.000030000 16 1 0.000029823 -0.000082935 -0.000032668 17 6 0.000124646 0.000289731 0.000172247 18 1 0.000106042 -0.000224213 -0.000100009 19 1 -0.000083920 -0.000115995 0.000000151 20 1 -0.000065851 0.000009359 -0.000027961 21 6 0.000055049 0.000141048 -0.000274335 22 1 0.000268169 0.000029041 0.000014248 23 1 -0.000140447 0.000200972 0.000084099 24 1 -0.000052483 -0.000221620 0.000123781 25 6 0.000097992 -0.000077842 -0.000072528 26 1 -0.000133799 0.000081523 -0.000107371 27 1 0.000000101 0.000005228 0.000124167 28 6 0.000049644 0.000002114 -0.000073150 29 1 -0.000009100 -0.000003705 0.000060189 30 1 0.000038672 -0.000021668 0.000006174 31 6 -0.000247219 -0.000480803 -0.000030771 32 1 0.000033457 0.000089092 0.000075676 33 6 -0.000260282 0.000172126 0.000072073 34 6 0.000225287 0.000749784 0.000541939 35 1 0.000975426 -0.000130183 -0.000505698 36 1 -0.000540797 0.000599809 -0.000373452 37 1 -0.000628176 -0.001205178 0.000302915 38 6 -0.000868151 -0.001555560 0.000872469 39 1 0.000036719 0.000158763 -0.000544363 40 7 -0.000571190 0.000322136 0.000560111 41 1 0.000015954 -0.000043270 0.000017864 42 1 0.000037760 -0.000056608 -0.000019720 43 1 0.000550463 -0.000134257 -0.000427173 44 1 -0.000186363 -0.000213891 0.000042099 45 1 0.000771987 0.001031147 -0.000176410 46 6 0.000532195 0.001102379 -0.000343972 47 1 -0.000664500 -0.001131395 0.000387458 48 1 -0.000016415 -0.000049800 0.000012537 49 6 -0.000116843 0.000023895 -0.000106651 50 6 0.000393681 0.000033841 0.000533316 51 1 -0.000096857 0.000287890 0.000054764 52 1 -0.000279634 -0.000041278 -0.000103052 53 1 -0.000032801 -0.000145638 -0.000354415 54 6 -0.000098442 -0.000109834 -0.000051899 55 1 -0.000039692 -0.000052237 0.000053851 56 6 -0.000074907 -0.000021122 0.000132292 57 1 0.000007253 0.000003994 -0.000049782 58 1 0.000002344 0.000003375 0.000005844 59 17 0.000020339 0.000048832 -0.000063734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555560 RMS 0.000324137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt232 Step number 1 out of a maximum of 20 Point Number: 232 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14146 NET REACTION COORDINATE UP TO THIS POINT = 33.59514 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.921950 0.031609 -0.206158 2 6 0 -2.576708 0.946584 -0.289626 3 6 0 -1.541519 0.216402 0.452533 4 6 0 -1.088260 -1.045362 -0.153465 5 6 0 -2.344787 -1.985823 -0.065644 6 6 0 -3.551106 -1.360144 -0.739626 7 1 0 -2.325467 0.877102 -1.355010 8 1 0 -0.833431 -0.923000 -1.208367 9 1 0 -0.250156 -1.495198 0.380890 10 1 0 -2.062619 -2.923887 -0.550838 11 1 0 -2.547858 -2.225636 0.982709 12 1 0 -3.358900 -1.283424 -1.817523 13 6 0 -4.960830 0.654615 -1.143923 14 1 0 -4.552768 0.840874 -2.141222 15 1 0 -5.790662 -0.049740 -1.248979 16 1 0 -5.373827 1.586566 -0.753156 17 6 0 -4.505235 -0.031529 1.205686 18 1 0 -4.714944 0.965200 1.600431 19 1 0 -5.451665 -0.577265 1.168027 20 1 0 -3.867038 -0.552532 1.921816 21 6 0 -1.273947 0.394860 1.896074 22 1 0 -0.194493 0.401904 2.075063 23 1 0 -1.726083 1.279201 2.336414 24 1 0 -1.644658 -0.495612 2.423052 25 6 0 -2.753730 2.415269 0.068241 26 1 0 -3.663695 2.800469 -0.394314 27 1 0 -2.872269 2.560378 1.145636 28 6 0 -1.556075 3.224238 -0.464957 29 1 0 -1.531085 3.133718 -1.555165 30 1 0 -1.723117 4.283198 -0.240008 31 6 0 0.591327 1.978283 -0.575762 32 1 0 0.275995 1.683743 -1.577492 33 6 0 -0.241877 2.789643 0.121935 34 6 0 0.111288 3.381919 1.455464 35 1 0 -0.774469 3.559635 2.068230 36 1 0 0.814065 2.777592 2.027563 37 1 0 0.581460 4.358814 1.306546 38 6 0 1.990265 1.590284 -0.201540 39 1 0 2.128815 1.577966 0.883694 40 7 0 -6.483499 -3.276997 -0.606417 41 1 0 -6.843592 -3.295906 -1.554880 42 1 0 -6.205789 -4.228131 -0.386476 43 1 0 -7.270683 -3.060695 -0.004194 44 1 0 -4.426886 -2.014909 -0.625219 45 1 0 2.656071 2.387270 -0.567417 46 6 0 2.446040 0.246993 -0.790505 47 1 0 1.853957 -0.563925 -0.350048 48 1 0 2.234935 0.242419 -1.868620 49 6 0 3.914528 -0.038708 -0.575843 50 6 0 4.854432 0.689605 -1.492634 51 1 0 4.738921 1.775842 -1.406000 52 1 0 5.902051 0.457571 -1.308767 53 1 0 4.636028 0.431776 -2.534885 54 6 0 4.281549 -0.908929 0.377620 55 1 0 3.499502 -1.402651 0.952487 56 6 0 5.662482 -1.320749 0.742835 57 1 0 5.838158 -1.219170 1.814717 58 1 0 6.435656 -0.773903 0.207977 59 17 0 5.921538 -3.074783 0.377415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3377199 0.0995670 0.0832732 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2018.5425460048 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000049 0.000006 0.000014 Rot= 1.000000 -0.000015 0.000006 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97304824 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14978129D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176544 -0.000112990 0.000113648 2 6 0.000420043 -0.000180904 -0.000013957 3 6 -0.000227876 0.000420260 -0.000233405 4 6 0.000381150 0.000164247 -0.000224175 5 6 0.000161315 0.000175021 0.000050761 6 6 0.000411240 -0.000108197 0.000133211 7 1 -0.000029555 -0.000020242 0.000108478 8 1 -0.000052984 -0.000039050 0.000096962 9 1 -0.000178693 0.000012754 -0.000064582 10 1 -0.000017611 -0.000018641 -0.000024185 11 1 -0.000038917 0.000027404 -0.000166853 12 1 -0.000046482 -0.000049798 0.000009179 13 6 -0.000252918 0.000067070 0.000087752 14 1 0.000002163 0.000073479 -0.000035418 15 1 -0.000077085 -0.000015857 0.000001726 16 1 0.000009725 -0.000117177 -0.000151748 17 6 0.000028269 -0.000456312 -0.000244817 18 1 -0.000147492 0.000293777 0.000134241 19 1 0.000104815 0.000182012 0.000003944 20 1 0.000111485 -0.000043491 0.000099661 21 6 0.000223349 0.000035747 0.000078538 22 1 -0.000238326 0.000058489 -0.000022077 23 1 0.000063433 -0.000160409 -0.000051489 24 1 0.000136914 0.000177103 -0.000086933 25 6 -0.000084906 0.000110024 -0.000169060 26 1 -0.000002848 -0.000013651 0.000011595 27 1 -0.000036866 0.000029441 0.000122883 28 6 -0.000087448 0.000112663 0.000056471 29 1 0.000012736 -0.000008394 -0.000059505 30 1 0.000009755 -0.000035356 0.000008027 31 6 -0.000056403 -0.000472720 0.000216363 32 1 0.000021555 0.000000007 -0.000068930 33 6 -0.000125166 0.000262865 0.000115383 34 6 -0.000394645 -0.000838602 -0.000955777 35 1 -0.001093635 0.000095771 0.000622918 36 1 0.000812547 -0.000706321 0.000638791 37 1 0.000626653 0.001297344 -0.000428954 38 6 0.000305510 0.000603208 -0.000340682 39 1 -0.000049950 -0.000149956 0.000499941 40 7 0.000118357 -0.000154196 -0.000106681 41 1 0.000055504 0.000033413 0.000056228 42 1 -0.000143910 0.000307750 0.000078876 43 1 0.000006299 -0.000106988 0.000103265 44 1 0.000053194 0.000146594 -0.000007681 45 1 -0.000704271 -0.000923505 0.000201120 46 6 -0.000705759 -0.001217614 -0.000179492 47 1 0.000702679 0.001180389 -0.000409969 48 1 0.000037474 0.000041633 0.000250152 49 6 -0.000038273 -0.000064240 0.000080523 50 6 -0.000385969 0.000391749 -0.000006533 51 1 0.000094970 -0.000315076 -0.000004100 52 1 0.000266457 0.000008684 0.000060393 53 1 0.000031779 0.000036004 0.000111220 54 6 -0.000072555 -0.000038747 -0.000108069 55 1 0.000019658 0.000005118 -0.000003334 56 6 -0.000108743 0.000005020 0.000114123 57 1 0.000022975 -0.000019541 -0.000071560 58 1 -0.000084512 -0.000077672 0.000029855 59 17 0.000055249 0.000110605 -0.000056263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297344 RMS 0.000307903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt233 Step number 1 out of a maximum of 20 Point Number: 233 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14003 NET REACTION COORDINATE UP TO THIS POINT = 33.73517 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.920339 0.031604 -0.206205 2 6 0 -2.575778 0.947344 -0.290252 3 6 0 -1.540182 0.219404 0.451057 4 6 0 -1.086161 -1.042422 -0.155383 5 6 0 -2.341312 -1.984149 -0.066666 6 6 0 -3.548001 -1.359770 -0.739624 7 1 0 -2.326034 0.877525 -1.355546 8 1 0 -0.832635 -0.919957 -1.210383 9 1 0 -0.247704 -1.491662 0.377804 10 1 0 -2.058385 -2.921838 -0.552505 11 1 0 -2.543841 -2.224306 0.981242 12 1 0 -3.358012 -1.284221 -1.817968 13 6 0 -4.962599 0.652831 -1.143242 14 1 0 -4.556023 0.839728 -2.141809 15 1 0 -5.792027 -0.051663 -1.246285 16 1 0 -5.375576 1.584893 -0.754255 17 6 0 -4.502838 -0.032302 1.205790 18 1 0 -4.713011 0.964780 1.601985 19 1 0 -5.449457 -0.576035 1.168192 20 1 0 -3.864574 -0.553658 1.921943 21 6 0 -1.272185 0.396963 1.894882 22 1 0 -0.193212 0.394864 2.075772 23 1 0 -1.717489 1.285523 2.333607 24 1 0 -1.651889 -0.489273 2.421974 25 6 0 -2.754587 2.416207 0.066804 26 1 0 -3.664058 2.800719 -0.397978 27 1 0 -2.875867 2.561979 1.144405 28 6 0 -1.556440 3.225499 -0.465219 29 1 0 -1.531011 3.135502 -1.555556 30 1 0 -1.722966 4.284171 -0.239359 31 6 0 0.588391 1.973372 -0.573500 32 1 0 0.273400 1.678253 -1.575246 33 6 0 -0.243019 2.789757 0.121945 34 6 0 0.110614 3.382048 1.454560 35 1 0 -0.779296 3.573877 2.063433 36 1 0 0.805861 2.771186 2.035539 37 1 0 0.594617 4.356002 1.299274 38 6 0 1.986320 1.584300 -0.196755 39 1 0 2.117975 1.560465 0.891612 40 7 0 -6.482733 -3.275911 -0.604088 41 1 0 -6.844398 -3.289933 -1.551662 42 1 0 -6.202232 -4.226563 -0.388849 43 1 0 -7.268900 -3.066125 0.001374 44 1 0 -4.423795 -2.014046 -0.623814 45 1 0 2.652173 2.381699 -0.553639 46 6 0 2.444987 0.244815 -0.793924 47 1 0 1.854148 -0.565302 -0.359066 48 1 0 2.236270 0.246846 -1.871753 49 6 0 3.913380 -0.039476 -0.576509 50 6 0 4.854221 0.691957 -1.489978 51 1 0 4.734245 1.777078 -1.403385 52 1 0 5.903045 0.465403 -1.300639 53 1 0 4.642468 0.432558 -2.533449 54 6 0 4.279794 -0.910311 0.376517 55 1 0 3.497091 -1.406884 0.948468 56 6 0 5.660439 -1.321141 0.743792 57 1 0 5.834527 -1.220688 1.815812 58 1 0 6.433675 -0.773481 0.210616 59 17 0 5.921704 -3.074399 0.376998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3379694 0.0996068 0.0833084 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2018.9367428135 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000013 0.000008 0.000074 Rot= 1.000000 -0.000007 0.000010 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97307595 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15175968D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168236 0.000046927 -0.000082856 2 6 -0.000472054 0.000445630 -0.000159253 3 6 0.000643644 -0.000089620 0.000043362 4 6 0.000027621 0.000296004 -0.000175519 5 6 0.000418626 0.000041229 -0.000193399 6 6 -0.000185178 -0.000033468 -0.000028422 7 1 0.000103054 0.000016366 -0.000135742 8 1 0.000001303 -0.000007817 -0.000016794 9 1 0.000116312 -0.000063219 0.000117135 10 1 -0.000066923 0.000041458 0.000051295 11 1 -0.000036272 -0.000046765 0.000117410 12 1 0.000029108 0.000052851 0.000013414 13 6 0.000722189 0.000105073 -0.000317150 14 1 -0.000131911 -0.000162619 0.000333123 15 1 -0.000158230 -0.000261706 -0.000024273 16 1 -0.000084918 0.000157981 0.000190161 17 6 0.000269858 0.000374442 0.000208309 18 1 0.000089013 -0.000182464 -0.000135798 19 1 -0.000286242 -0.000246319 -0.000007395 20 1 -0.000027085 -0.000017088 -0.000033896 21 6 0.000175030 0.000282017 -0.000102623 22 1 -0.000160232 0.000056418 -0.000049891 23 1 0.000009298 -0.000159319 0.000000861 24 1 0.000075327 0.000014834 0.000010983 25 6 -0.000259513 0.000156897 0.000027148 26 1 0.000147764 -0.000086798 0.000096386 27 1 0.000080982 -0.000040468 -0.000246491 28 6 -0.000078081 0.000028577 -0.000093865 29 1 0.000005146 0.000018889 0.000009323 30 1 -0.000025492 0.000058211 -0.000006048 31 6 -0.000468581 0.000053779 0.000317268 32 1 0.000019582 0.000037475 -0.000011338 33 6 0.000026700 -0.000706828 -0.000130505 34 6 0.000306024 0.000912141 0.000887671 35 1 0.000956538 -0.000175512 -0.000630422 36 1 -0.000609186 0.000639261 -0.000673765 37 1 -0.000542554 -0.001063231 0.000423480 38 6 -0.000540388 -0.001124976 0.001337539 39 1 0.000033443 0.000182594 -0.001058589 40 7 0.000156657 0.000327017 0.000183769 41 1 -0.000051967 -0.000081965 -0.000168854 42 1 0.000126995 -0.000286876 -0.000024563 43 1 -0.000191562 0.000125120 0.000135677 44 1 0.000049905 -0.000014132 0.000008146 45 1 0.000232702 0.000342760 0.000024148 46 6 0.000364754 0.000612218 -0.000193096 47 1 -0.000403296 -0.000630497 0.000278107 48 1 -0.000007962 0.000016415 -0.000168584 49 6 0.000039186 -0.000042396 -0.000121984 50 6 0.000336005 -0.000048673 0.000110717 51 1 -0.000036318 0.000106088 -0.000103811 52 1 -0.000339318 0.000022680 -0.000060444 53 1 -0.000001037 0.000101063 0.000289187 54 6 -0.000263140 -0.000234138 -0.000026357 55 1 0.000118245 0.000103748 -0.000041223 56 6 -0.000247439 -0.000101547 0.000080926 57 1 0.000020331 0.000022652 0.000073578 58 1 0.000089700 0.000074089 -0.000073925 59 17 0.000052071 0.000035540 -0.000072247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337539 RMS 0.000308345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt234 Step number 1 out of a maximum of 20 Point Number: 234 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13985 NET REACTION COORDINATE UP TO THIS POINT = 33.87502 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.919694 0.031879 -0.206159 2 6 0 -2.576535 0.948689 -0.291608 3 6 0 -1.536409 0.222700 0.448667 4 6 0 -1.082983 -1.039547 -0.157252 5 6 0 -2.337531 -1.981950 -0.067031 6 6 0 -3.546232 -1.359447 -0.739207 7 1 0 -2.326206 0.879921 -1.357317 8 1 0 -0.829918 -0.918376 -1.212403 9 1 0 -0.244048 -1.487948 0.376425 10 1 0 -2.055013 -2.919850 -0.552155 11 1 0 -2.539083 -2.221690 0.981339 12 1 0 -3.356310 -1.283114 -1.817509 13 6 0 -4.960882 0.652397 -1.143291 14 1 0 -4.554347 0.838118 -2.140704 15 1 0 -5.789867 -0.055043 -1.246517 16 1 0 -5.375669 1.583966 -0.753274 17 6 0 -4.502217 -0.032292 1.205968 18 1 0 -4.712926 0.964581 1.601136 19 1 0 -5.448744 -0.578390 1.168448 20 1 0 -3.862789 -0.553188 1.921757 21 6 0 -1.268803 0.400372 1.892590 22 1 0 -0.191623 0.395236 2.075180 23 1 0 -1.712161 1.288889 2.331250 24 1 0 -1.651819 -0.483553 2.419285 25 6 0 -2.756238 2.417167 0.065983 26 1 0 -3.666031 2.801167 -0.396916 27 1 0 -2.875499 2.562081 1.143178 28 6 0 -1.558077 3.226127 -0.465924 29 1 0 -1.531951 3.136287 -1.556283 30 1 0 -1.723427 4.285054 -0.239887 31 6 0 0.583858 1.968152 -0.570649 32 1 0 0.269483 1.672416 -1.572358 33 6 0 -0.245981 2.787427 0.122743 34 6 0 0.110759 3.382158 1.454005 35 1 0 -0.776380 3.578796 2.060734 36 1 0 0.801865 2.769203 2.033129 37 1 0 0.599188 4.350962 1.299670 38 6 0 1.980740 1.576920 -0.191869 39 1 0 2.111500 1.550001 0.893423 40 7 0 -6.482171 -3.275071 -0.601932 41 1 0 -6.847920 -3.286425 -1.548280 42 1 0 -6.200761 -4.226868 -0.391566 43 1 0 -7.266761 -3.067342 0.007591 44 1 0 -4.420259 -2.015526 -0.622492 45 1 0 2.646566 2.379028 -0.541584 46 6 0 2.444373 0.242721 -0.796572 47 1 0 1.852805 -0.574285 -0.370073 48 1 0 2.240023 0.252197 -1.876223 49 6 0 3.912967 -0.039676 -0.576690 50 6 0 4.854367 0.694660 -1.487302 51 1 0 4.730489 1.779901 -1.402380 52 1 0 5.902731 0.470905 -1.295906 53 1 0 4.644786 0.435114 -2.530270 54 6 0 4.278099 -0.912029 0.375373 55 1 0 3.495044 -1.409908 0.945136 56 6 0 5.658568 -1.321596 0.744576 57 1 0 5.831160 -1.221634 1.816982 58 1 0 6.431999 -0.772427 0.212733 59 17 0 5.922039 -3.074177 0.376635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3382965 0.0996450 0.0833447 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2019.4546916804 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000056 0.000006 0.000020 Rot= 1.000000 -0.000001 0.000001 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97311332 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15414777D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372468 0.000009813 0.000061311 2 6 0.000160725 -0.000039469 0.000028055 3 6 -0.000089997 0.000464412 -0.000176264 4 6 0.000144253 0.000083401 -0.000052104 5 6 0.000177853 0.000229890 -0.000005646 6 6 0.000291431 0.000062592 0.000040245 7 1 -0.000087147 -0.000025485 0.000110782 8 1 0.000019062 0.000029353 -0.000084132 9 1 0.000009257 -0.000029916 -0.000027372 10 1 0.000034055 -0.000066451 -0.000044339 11 1 -0.000006563 -0.000004904 0.000031813 12 1 -0.000042054 -0.000043002 -0.000016286 13 6 -0.000887989 -0.000633060 0.000359699 14 1 0.000113086 0.000139469 -0.000381519 15 1 0.000452157 0.000537267 0.000023676 16 1 0.000038845 -0.000189667 -0.000119957 17 6 0.000015290 -0.000299128 -0.000004074 18 1 -0.000040620 0.000017533 0.000061395 19 1 0.000305613 0.000191228 0.000025080 20 1 -0.000133684 0.000102127 -0.000073822 21 6 -0.000274091 0.000144950 -0.000491962 22 1 0.000770380 0.000032640 0.000070461 23 1 -0.000244754 0.000401791 0.000121046 24 1 -0.000131882 -0.000527064 0.000251185 25 6 0.000161418 -0.000121714 -0.000135544 26 1 -0.000182911 0.000120462 -0.000145465 27 1 -0.000046533 0.000026119 0.000236065 28 6 0.000096254 0.000038294 -0.000018511 29 1 0.000004370 0.000002361 0.000038022 30 1 0.000026916 -0.000039350 0.000014538 31 6 -0.000256725 -0.000516996 0.000085204 32 1 -0.000000645 0.000024061 -0.000014563 33 6 -0.000077936 0.000292733 -0.000027294 34 6 -0.000199340 -0.000318895 -0.000601207 35 1 -0.000386997 0.000029941 0.000375764 36 1 0.000319265 -0.000270725 0.000369415 37 1 0.000162227 0.000451085 -0.000190817 38 6 -0.000141748 -0.000161123 -0.000758547 39 1 0.000014978 -0.000201637 0.000986024 40 7 -0.000349432 0.000214140 0.000324941 41 1 0.000017477 -0.000015307 0.000030613 42 1 0.000031156 -0.000047844 0.000022625 43 1 0.000342498 -0.000072813 -0.000248790 44 1 -0.000088081 0.000001427 -0.000034319 45 1 -0.000086846 -0.000185753 -0.000036006 46 6 -0.000396967 -0.000350719 -0.000412003 47 1 0.000380035 0.000512792 -0.000216687 48 1 0.000001982 0.000010111 0.000486914 49 6 -0.000149764 -0.000000053 -0.000000375 50 6 -0.000182251 0.000366978 0.000412307 51 1 0.000033896 -0.000160052 0.000049491 52 1 0.000068059 -0.000015918 0.000019688 53 1 0.000000012 -0.000104353 -0.000279274 54 6 -0.000009544 -0.000064793 -0.000071208 55 1 -0.000023157 -0.000019754 0.000012392 56 6 -0.000108538 -0.000013527 0.000055365 57 1 0.000001398 0.000003412 0.000017182 58 1 -0.000012457 -0.000023429 0.000011213 59 17 0.000072237 0.000022519 -0.000064425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986024 RMS 0.000241563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt235 Step number 1 out of a maximum of 20 Point Number: 235 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13913 NET REACTION COORDINATE UP TO THIS POINT = 34.01414 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.917854 0.031430 -0.205863 2 6 0 -2.577000 0.950183 -0.292001 3 6 0 -1.534586 0.226373 0.447089 4 6 0 -1.080598 -1.036251 -0.159519 5 6 0 -2.333287 -1.980307 -0.067507 6 6 0 -3.543592 -1.359852 -0.738569 7 1 0 -2.328171 0.881319 -1.357828 8 1 0 -0.829338 -0.913920 -1.215382 9 1 0 -0.239385 -1.483272 0.372016 10 1 0 -2.049867 -2.918106 -0.552725 11 1 0 -2.532896 -2.220086 0.981407 12 1 0 -3.355414 -1.284366 -1.817289 13 6 0 -4.961832 0.649401 -1.142682 14 1 0 -4.556166 0.836507 -2.141725 15 1 0 -5.789901 -0.054930 -1.245236 16 1 0 -5.375824 1.581046 -0.753252 17 6 0 -4.500238 -0.032972 1.206224 18 1 0 -4.710071 0.963561 1.602526 19 1 0 -5.446591 -0.577659 1.168559 20 1 0 -3.862600 -0.554738 1.921943 21 6 0 -1.267526 0.402496 1.891248 22 1 0 -0.187640 0.381438 2.076159 23 1 0 -1.700641 1.299203 2.327760 24 1 0 -1.665818 -0.477723 2.418229 25 6 0 -2.757132 2.418475 0.064838 26 1 0 -3.666086 2.803483 -0.400960 27 1 0 -2.878807 2.563930 1.142344 28 6 0 -1.557751 3.227186 -0.465941 29 1 0 -1.531816 3.138750 -1.556253 30 1 0 -1.722096 4.285881 -0.238411 31 6 0 0.580573 1.963389 -0.569251 32 1 0 0.265993 1.667739 -1.570838 33 6 0 -0.246767 2.786850 0.122501 34 6 0 0.111163 3.382705 1.452521 35 1 0 -0.774937 3.585414 2.059890 36 1 0 0.800019 2.769441 2.035189 37 1 0 0.603399 4.349655 1.294260 38 6 0 1.976550 1.570562 -0.187643 39 1 0 2.098893 1.529382 0.902846 40 7 0 -6.482014 -3.273897 -0.600244 41 1 0 -6.852826 -3.277898 -1.545290 42 1 0 -6.197631 -4.227950 -0.399457 43 1 0 -7.262811 -3.070875 0.014724 44 1 0 -4.417191 -2.016141 -0.621252 45 1 0 2.644610 2.374494 -0.526061 46 6 0 2.443005 0.241324 -0.799402 47 1 0 1.853760 -0.576635 -0.377936 48 1 0 2.239412 0.255525 -1.877052 49 6 0 3.911335 -0.040129 -0.577382 50 6 0 4.853546 0.697111 -1.484353 51 1 0 4.728232 1.781287 -1.397408 52 1 0 5.901712 0.474902 -1.289809 53 1 0 4.648394 0.438379 -2.529096 54 6 0 4.276178 -0.913425 0.374054 55 1 0 3.492758 -1.412959 0.941369 56 6 0 5.656327 -1.321927 0.745673 57 1 0 5.826098 -1.223038 1.818791 58 1 0 6.430408 -0.771244 0.216298 59 17 0 5.922507 -3.073933 0.376240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3385381 0.0996868 0.0833799 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2019.8565172530 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.51D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000003 0.000007 0.000097 Rot= 1.000000 -0.000020 0.000012 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97312556 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15508908D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138037 -0.000000191 -0.000080850 2 6 0.000012461 -0.000048224 -0.000171082 3 6 0.000241733 -0.000021066 -0.000152570 4 6 0.000174532 0.000355364 -0.000247130 5 6 0.000285643 0.000004783 0.000012982 6 6 0.000305907 0.000159462 -0.000028028 7 1 0.000052625 0.000010968 -0.000033696 8 1 -0.000045752 -0.000045616 0.000144876 9 1 -0.000122712 0.000024618 -0.000016954 10 1 -0.000026243 0.000015372 0.000016468 11 1 -0.000030320 0.000008295 -0.000083083 12 1 0.000031794 0.000025188 0.000021175 13 6 0.001028033 0.000819151 -0.000317850 14 1 -0.000140452 -0.000118501 0.000418645 15 1 -0.000687920 -0.000830423 -0.000037348 16 1 -0.000056425 0.000125317 0.000057222 17 6 0.000084927 0.000067834 -0.000088625 18 1 -0.000052253 0.000102534 0.000009058 19 1 -0.000190630 -0.000083179 -0.000023291 20 1 0.000205173 -0.000120705 0.000139177 21 6 0.000896694 -0.000080123 0.000687414 22 1 -0.001401528 0.000152378 -0.000121711 23 1 0.000257132 -0.000702549 -0.000175006 24 1 0.000476524 0.000845281 -0.000412997 25 6 -0.000337456 0.000325455 -0.000074119 26 1 0.000233480 -0.000141212 0.000175457 27 1 0.000018863 0.000004752 -0.000190073 28 6 -0.000196901 0.000089420 0.000036692 29 1 0.000013903 -0.000036016 -0.000057488 30 1 -0.000016332 -0.000011037 -0.000003865 31 6 -0.000028458 -0.000318977 0.000176888 32 1 0.000020651 -0.000013425 -0.000040840 33 6 -0.000231540 -0.000022395 0.000153568 34 6 0.000093482 0.000052094 -0.000024156 35 1 -0.000194491 -0.000043836 -0.000038317 36 1 0.000138178 -0.000094354 -0.000031468 37 1 0.000044613 0.000134362 -0.000013186 38 6 -0.000509353 -0.000986047 0.002276178 39 1 -0.000027019 0.000400547 -0.001925578 40 7 0.000219802 -0.000590791 -0.000410966 41 1 0.000187859 -0.000023830 0.000507126 42 1 -0.000343925 0.000810044 -0.000058862 43 1 -0.000018987 -0.000118506 0.000088265 44 1 -0.000108645 -0.000085542 0.000079939 45 1 0.000109433 0.000268086 0.000144714 46 6 0.000502589 0.000324545 0.000216493 47 1 -0.000520419 -0.000723409 0.000329134 48 1 -0.000030133 0.000055006 -0.000813680 49 6 0.000022367 -0.000057198 -0.000054866 50 6 0.000095986 -0.000146005 0.000017090 51 1 -0.000090832 0.000314390 -0.000021473 52 1 0.000068300 -0.000026479 -0.000007562 53 1 -0.000004927 0.000049631 0.000147920 54 6 -0.000062123 0.000044344 -0.000231076 55 1 -0.000149167 -0.000128828 0.000120534 56 6 -0.000117624 -0.000010741 0.000132801 57 1 0.000017788 -0.000017109 -0.000090121 58 1 -0.000022220 -0.000039784 0.000020313 59 17 0.000062355 0.000096882 -0.000052212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276178 RMS 0.000369056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt236 Step number 1 out of a maximum of 20 Point Number: 236 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14398 NET REACTION COORDINATE UP TO THIS POINT = 34.15813 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.916710 0.032218 -0.206173 2 6 0 -2.576585 0.950375 -0.292692 3 6 0 -1.532389 0.228430 0.445826 4 6 0 -1.078600 -1.033778 -0.160901 5 6 0 -2.330553 -1.978634 -0.067936 6 6 0 -3.541282 -1.358927 -0.738648 7 1 0 -2.327914 0.881918 -1.358623 8 1 0 -0.828034 -0.911906 -1.216771 9 1 0 -0.237109 -1.480468 0.370270 10 1 0 -2.046646 -2.916217 -0.553353 11 1 0 -2.529700 -2.218329 0.980873 12 1 0 -3.353480 -1.283529 -1.817302 13 6 0 -4.961571 0.649183 -1.142723 14 1 0 -4.556407 0.835542 -2.141128 15 1 0 -5.789254 -0.060252 -1.244262 16 1 0 -5.377672 1.580221 -0.753593 17 6 0 -4.498749 -0.032813 1.206200 18 1 0 -4.709372 0.963964 1.603060 19 1 0 -5.445356 -0.577018 1.168325 20 1 0 -3.860209 -0.554571 1.921856 21 6 0 -1.265245 0.404597 1.890367 22 1 0 -0.189749 0.388556 2.076548 23 1 0 -1.700734 1.297654 2.326928 24 1 0 -1.659501 -0.473650 2.416565 25 6 0 -2.758080 2.418948 0.063849 26 1 0 -3.667030 2.802861 -0.401560 27 1 0 -2.879896 2.564679 1.141106 28 6 0 -1.558945 3.227763 -0.466659 29 1 0 -1.532212 3.138651 -1.557025 30 1 0 -1.722979 4.286420 -0.239247 31 6 0 0.577006 1.958029 -0.566504 32 1 0 0.262906 1.660325 -1.567822 33 6 0 -0.248763 2.786496 0.122758 34 6 0 0.110907 3.383283 1.451760 35 1 0 -0.777551 3.599793 2.053704 36 1 0 0.790475 2.762652 2.040183 37 1 0 0.616752 4.344359 1.290108 38 6 0 1.971533 1.563400 -0.182154 39 1 0 2.092891 1.521263 0.903243 40 7 0 -6.481541 -3.273059 -0.598330 41 1 0 -6.852656 -3.279378 -1.541187 42 1 0 -6.197520 -4.223967 -0.395646 43 1 0 -7.262668 -3.071794 0.016270 44 1 0 -4.414440 -2.016624 -0.619978 45 1 0 2.639906 2.373138 -0.512312 46 6 0 2.442768 0.239498 -0.802517 47 1 0 1.851470 -0.586978 -0.391524 48 1 0 2.244560 0.264247 -1.883737 49 6 0 3.910894 -0.040661 -0.578066 50 6 0 4.854070 0.699720 -1.481875 51 1 0 4.720618 1.784184 -1.397258 52 1 0 5.902998 0.484353 -1.281703 53 1 0 4.655611 0.438158 -2.527276 54 6 0 4.274670 -0.914895 0.372703 55 1 0 3.489849 -1.419230 0.936408 56 6 0 5.654641 -1.322199 0.746472 57 1 0 5.822490 -1.224315 1.819886 58 1 0 6.429190 -0.770517 0.219020 59 17 0 5.922761 -3.073507 0.375742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3388037 0.0997189 0.0834114 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2020.2611012586 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.51D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000012 0.000023 0.000015 Rot= 1.000000 0.000010 0.000003 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97315019 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15765735D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036109 -0.000046944 0.000095322 2 6 -0.000149507 0.000414658 -0.000145524 3 6 0.000344063 0.000245828 0.000002289 4 6 0.000306257 0.000083271 -0.000134437 5 6 0.000373374 0.000131440 -0.000097125 6 6 -0.000218005 -0.000201398 0.000124075 7 1 0.000047754 0.000014087 -0.000022821 8 1 -0.000021566 -0.000019482 0.000021158 9 1 -0.000039663 -0.000001422 -0.000000215 10 1 -0.000046869 0.000023287 0.000037883 11 1 -0.000036119 -0.000022490 0.000036652 12 1 -0.000007511 -0.000000539 -0.000064096 13 6 -0.000461102 -0.000733109 0.000100148 14 1 -0.000008665 0.000020943 -0.000125289 15 1 0.000595512 0.000584472 0.000033810 16 1 -0.000032306 -0.000042116 0.000023100 17 6 0.000169901 0.000340599 0.000149665 18 1 0.000095685 -0.000208737 -0.000125266 19 1 -0.000136326 -0.000185316 0.000013565 20 1 -0.000032860 0.000011605 -0.000054318 21 6 -0.000552807 0.000511017 -0.000914844 22 1 0.001347185 -0.000003687 0.000095179 23 1 -0.000393079 0.000591002 0.000238851 24 1 -0.000342913 -0.000965191 0.000477529 25 6 -0.000049307 -0.000016519 -0.000004196 26 1 -0.000030429 0.000007020 -0.000036062 27 1 0.000034124 -0.000024804 -0.000039655 28 6 -0.000001951 0.000051891 -0.000119461 29 1 -0.000007073 0.000021972 0.000030438 30 1 -0.000015995 0.000046604 -0.000019370 31 6 -0.000588295 -0.000093397 0.000350887 32 1 0.000027265 0.000094112 0.000099729 33 6 0.000108372 -0.000578597 -0.000215518 34 6 0.000093495 0.000530109 0.000501883 35 1 0.000822459 -0.000233380 -0.000435606 36 1 -0.000449741 0.000534421 -0.000426658 37 1 -0.000397423 -0.000688653 0.000306392 38 6 0.000123154 0.000351740 -0.001156950 39 1 0.000011176 -0.000339068 0.001440547 40 7 0.000037499 0.001261240 0.000672606 41 1 -0.000320207 0.000013550 -0.001117639 42 1 0.000562334 -0.001422330 0.000279436 43 1 -0.000229172 0.000223449 0.000294651 44 1 0.000170196 0.000211234 -0.000078769 45 1 -0.000486479 -0.000708388 0.000000349 46 6 -0.000780514 -0.000860187 -0.000787184 47 1 0.000683609 0.001121814 -0.000433384 48 1 0.000082940 -0.000073654 0.000913407 49 6 0.000055485 -0.000025845 -0.000013664 50 6 0.000031058 0.000507979 0.000208985 51 1 0.000112251 -0.000338495 -0.000122779 52 1 -0.000207981 0.000043868 -0.000010388 53 1 -0.000021961 0.000029778 0.000206073 54 6 -0.000526939 -0.000567583 0.000177489 55 1 0.000490456 0.000394809 -0.000271028 56 6 -0.000200856 -0.000084121 0.000138261 57 1 0.000018337 -0.000003757 -0.000019738 58 1 -0.000002824 0.000019451 -0.000018943 59 17 0.000088616 0.000051961 -0.000059431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440547 RMS 0.000400324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt237 Step number 1 out of a maximum of 20 Point Number: 237 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13780 NET REACTION COORDINATE UP TO THIS POINT = 34.29592 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.916394 0.031776 -0.205857 2 6 0 -2.576811 0.952046 -0.293941 3 6 0 -1.529673 0.231777 0.444068 4 6 0 -1.076067 -1.031316 -0.162220 5 6 0 -2.327328 -1.976787 -0.068090 6 6 0 -3.539894 -1.359209 -0.738105 7 1 0 -2.327996 0.884271 -1.360095 8 1 0 -0.825780 -0.910538 -1.218058 9 1 0 -0.234774 -1.477229 0.369347 10 1 0 -2.043633 -2.914664 -0.552409 11 1 0 -2.525810 -2.215738 0.980983 12 1 0 -3.352648 -1.283343 -1.817009 13 6 0 -4.960923 0.647545 -1.142332 14 1 0 -4.556561 0.834686 -2.141322 15 1 0 -5.787580 -0.059791 -1.243982 16 1 0 -5.377406 1.578492 -0.752774 17 6 0 -4.498138 -0.032868 1.206568 18 1 0 -4.708264 0.963394 1.601656 19 1 0 -5.444248 -0.580283 1.169542 20 1 0 -3.858062 -0.553861 1.921718 21 6 0 -1.263665 0.407596 1.888947 22 1 0 -0.187338 0.387451 2.076336 23 1 0 -1.697398 1.301988 2.325720 24 1 0 -1.662022 -0.470069 2.414817 25 6 0 -2.758995 2.420066 0.063089 26 1 0 -3.668173 2.803769 -0.401620 27 1 0 -2.879680 2.565202 1.140179 28 6 0 -1.559594 3.228504 -0.467419 29 1 0 -1.532623 3.139211 -1.557725 30 1 0 -1.722807 4.287426 -0.240312 31 6 0 0.573581 1.954102 -0.564404 32 1 0 0.259418 1.656371 -1.565338 33 6 0 -0.250477 2.784785 0.123010 34 6 0 0.111692 3.382640 1.450846 35 1 0 -0.773969 3.605516 2.049754 36 1 0 0.785709 2.760077 2.039587 37 1 0 0.624300 4.337782 1.290187 38 6 0 1.967386 1.557691 -0.178185 39 1 0 2.080792 1.499764 0.912887 40 7 0 -6.481098 -3.272454 -0.596388 41 1 0 -6.856995 -3.273307 -1.540054 42 1 0 -6.194213 -4.227665 -0.400878 43 1 0 -7.259780 -3.073341 0.023414 44 1 0 -4.411708 -2.017028 -0.618758 45 1 0 2.635822 2.368262 -0.498139 46 6 0 2.442246 0.238322 -0.807242 47 1 0 1.851709 -0.587480 -0.403177 48 1 0 2.247841 0.268500 -1.887091 49 6 0 3.910521 -0.040326 -0.578292 50 6 0 4.854069 0.703407 -1.478825 51 1 0 4.711597 1.787619 -1.401483 52 1 0 5.903909 0.497222 -1.270039 53 1 0 4.663373 0.434227 -2.524192 54 6 0 4.272794 -0.916828 0.371202 55 1 0 3.488471 -1.420051 0.932989 56 6 0 5.652483 -1.323093 0.747223 57 1 0 5.818966 -1.225866 1.820713 58 1 0 6.426968 -0.770267 0.221046 59 17 0 5.923115 -3.073580 0.375624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3390281 0.0997515 0.0834407 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2020.6457307965 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000039 -0.000016 0.000072 Rot= 1.000000 -0.000013 0.000008 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97318122 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15909869D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491140 0.000034361 -0.000086585 2 6 0.000071767 -0.000139039 0.000075070 3 6 -0.000117060 0.000314394 -0.000186679 4 6 0.000007393 0.000232674 -0.000023537 5 6 0.000138985 0.000243899 0.000025105 6 6 0.000507158 0.000303483 -0.000001065 7 1 -0.000101446 -0.000049721 0.000089487 8 1 0.000022610 0.000036712 -0.000110481 9 1 0.000142294 -0.000077870 0.000042463 10 1 0.000054320 -0.000116316 -0.000075522 11 1 -0.000018129 -0.000029916 0.000081458 12 1 -0.000047427 -0.000055661 0.000036233 13 6 0.000110963 0.000528185 -0.000089325 14 1 -0.000003577 -0.000026499 0.000128174 15 1 -0.000404004 -0.000409553 -0.000055020 16 1 0.000037287 -0.000086975 -0.000063598 17 6 0.000092486 -0.000849553 -0.000148913 18 1 -0.000234051 0.000390399 0.000255064 19 1 0.000433739 0.000361942 0.000037635 20 1 -0.000128228 0.000123025 -0.000072544 21 6 -0.000117386 0.000195483 -0.000487948 22 1 0.000606157 0.000049239 0.000068669 23 1 -0.000209009 0.000342191 0.000074504 24 1 -0.000119700 -0.000544012 0.000233369 25 6 0.000030583 -0.000034833 -0.000181665 26 1 -0.000107127 0.000095605 -0.000086899 27 1 -0.000048676 0.000029665 0.000189909 28 6 0.000032702 0.000024896 -0.000021557 29 1 0.000014584 0.000003130 0.000014323 30 1 0.000050590 -0.000030646 0.000028509 31 6 -0.000108326 -0.000591513 -0.000032774 32 1 0.000007423 -0.000003747 -0.000121324 33 6 -0.000188970 0.000315683 0.000013393 34 6 -0.000059092 -0.000214147 -0.000675566 35 1 -0.000575409 0.000086717 0.000539069 36 1 0.000367803 -0.000414341 0.000391388 37 1 0.000141748 0.000563686 -0.000200951 38 6 -0.000647861 -0.001593202 0.002175701 39 1 0.000030086 0.000397448 -0.002056138 40 7 -0.000105017 -0.001063614 -0.000457412 41 1 0.000378366 -0.000040333 0.000952365 42 1 -0.000552144 0.001406658 -0.000182889 43 1 0.000329411 -0.000225858 -0.000180526 44 1 -0.000226638 -0.000169710 -0.000018321 45 1 0.000366022 0.000417512 0.000138213 46 6 0.000486135 0.000843458 -0.000004405 47 1 -0.000379337 -0.000721834 0.000296021 48 1 -0.000057623 0.000104273 -0.000224382 49 6 -0.000200448 -0.000077717 -0.000060285 50 6 0.000387079 0.000376675 0.000051671 51 1 0.000094441 -0.000598768 -0.000052360 52 1 -0.000657461 0.000142901 -0.000216915 53 1 0.000199320 0.000148450 0.000400487 54 6 0.000265505 0.000379453 -0.000406147 55 1 -0.000413305 -0.000318600 0.000246066 56 6 -0.000211927 -0.000038471 -0.000001219 57 1 -0.000001291 0.000026464 0.000110507 58 1 0.000058022 0.000038978 -0.000028686 59 17 0.000084551 -0.000035191 -0.000083215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175701 RMS 0.000399435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt238 Step number 1 out of a maximum of 20 Point Number: 238 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13706 NET REACTION COORDINATE UP TO THIS POINT = 34.43299 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.914161 0.032413 -0.205841 2 6 0 -2.577589 0.953050 -0.294451 3 6 0 -1.528420 0.234542 0.442601 4 6 0 -1.074290 -1.028485 -0.164155 5 6 0 -2.323861 -1.975459 -0.068341 6 6 0 -3.537195 -1.358676 -0.737653 7 1 0 -2.330206 0.885096 -1.360715 8 1 0 -0.826163 -0.906310 -1.220832 9 1 0 -0.229967 -1.472748 0.364925 10 1 0 -2.038979 -2.913086 -0.553379 11 1 0 -2.520454 -2.214821 0.981249 12 1 0 -3.351496 -1.284699 -1.816803 13 6 0 -4.962139 0.646191 -1.141891 14 1 0 -4.558373 0.831087 -2.140521 15 1 0 -5.788728 -0.064655 -1.241138 16 1 0 -5.379344 1.576933 -0.753462 17 6 0 -4.495704 -0.034272 1.206834 18 1 0 -4.709639 0.962371 1.604402 19 1 0 -5.440813 -0.580989 1.170005 20 1 0 -3.855861 -0.554546 1.922123 21 6 0 -1.262752 0.408973 1.887591 22 1 0 -0.183691 0.375188 2.076615 23 1 0 -1.687525 1.311007 2.322160 24 1 0 -1.674314 -0.465914 2.413843 25 6 0 -2.760142 2.421352 0.061410 26 1 0 -3.668257 2.805981 -0.405825 27 1 0 -2.883032 2.567604 1.138594 28 6 0 -1.559514 3.229757 -0.467798 29 1 0 -1.532114 3.142437 -1.558244 30 1 0 -1.721407 4.288514 -0.238893 31 6 0 0.570267 1.949028 -0.562669 32 1 0 0.256589 1.650834 -1.563797 33 6 0 -0.251555 2.784351 0.122813 34 6 0 0.112042 3.383885 1.449585 35 1 0 -0.773606 3.615274 2.049051 36 1 0 0.782349 2.757859 2.042270 37 1 0 0.631056 4.336863 1.284654 38 6 0 1.962310 1.549825 -0.172579 39 1 0 2.074573 1.491074 0.911604 40 7 0 -6.480365 -3.271363 -0.594765 41 1 0 -6.858295 -3.268294 -1.535465 42 1 0 -6.190254 -4.223195 -0.403287 43 1 0 -7.256928 -3.078635 0.029079 44 1 0 -4.409223 -2.017134 -0.617868 45 1 0 2.632671 2.364730 -0.482418 46 6 0 2.441951 0.237484 -0.808902 47 1 0 1.851183 -0.596273 -0.414465 48 1 0 2.250689 0.277041 -1.890133 49 6 0 3.909680 -0.040279 -0.578872 50 6 0 4.854084 0.705131 -1.476574 51 1 0 4.710194 1.787575 -1.401304 52 1 0 5.901764 0.500855 -1.264959 53 1 0 4.667506 0.435523 -2.521223 54 6 0 4.271214 -0.917591 0.369814 55 1 0 3.485095 -1.424966 0.927854 56 6 0 5.650195 -1.323338 0.748556 57 1 0 5.812548 -1.227921 1.823326 58 1 0 6.426029 -0.768336 0.225951 59 17 0 5.923522 -3.073366 0.374979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3392586 0.0997888 0.0834722 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2021.0126448860 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000020 0.000003 0.000039 Rot= 1.000000 -0.000000 0.000003 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97319955 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16191407D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445989 0.000000881 0.000082298 2 6 0.000075995 0.000206151 -0.000120985 3 6 0.000246107 0.000138081 -0.000096373 4 6 0.000329568 0.000309073 -0.000294832 5 6 0.000393018 0.000025010 -0.000026281 6 6 -0.000039533 -0.000154189 0.000040883 7 1 0.000095994 0.000011558 -0.000046705 8 1 -0.000048050 -0.000074533 0.000153975 9 1 -0.000193047 0.000024807 -0.000019530 10 1 -0.000102760 0.000079707 0.000056294 11 1 -0.000058772 0.000002547 -0.000101612 12 1 0.000068700 0.000095760 -0.000052261 13 6 -0.000368083 -0.000935236 0.000522849 14 1 0.000080452 0.000155862 -0.000473537 15 1 0.000566333 0.000515285 0.000032182 16 1 -0.000007594 0.000038307 0.000025333 17 6 0.000020262 0.000886109 0.000307638 18 1 0.000277157 -0.000629408 -0.000310347 19 1 -0.000169610 -0.000229932 -0.000099762 20 1 0.000020684 0.000012574 0.000025837 21 6 0.000959951 -0.000038628 0.000818050 22 1 -0.001600765 0.000174476 -0.000134015 23 1 0.000305706 -0.000878852 -0.000215242 24 1 0.000571755 0.000981329 -0.000477007 25 6 -0.000131612 0.000300219 -0.000091888 26 1 0.000114798 -0.000118318 0.000096523 27 1 -0.000000925 -0.000037087 -0.000115456 28 6 -0.000115425 0.000098937 -0.000032868 29 1 -0.000013278 -0.000065306 0.000017632 30 1 -0.000040190 -0.000059926 -0.000002583 31 6 -0.000233378 -0.000462978 0.000307024 32 1 0.000054450 0.000039578 0.000047089 33 6 -0.000221675 -0.000044632 0.000092486 34 6 0.000241673 0.000226719 0.000346514 35 1 0.000422488 -0.000235366 -0.000360474 36 1 -0.000269600 0.000369433 -0.000289425 37 1 -0.000290927 -0.000426834 0.000135256 38 6 -0.000203091 0.000371052 -0.001877579 39 1 -0.000028746 -0.000451594 0.002479890 40 7 -0.000145700 0.001144819 0.000746246 41 1 -0.000229464 -0.000115270 -0.000578675 42 1 0.000362676 -0.001072089 0.000051686 43 1 0.000061710 0.000110763 -0.000093956 44 1 0.000085644 0.000083681 0.000053942 45 1 -0.000207749 -0.000201584 -0.000246238 46 6 -0.000585557 -0.000840290 -0.000694953 47 1 0.000449819 0.000680493 -0.000217723 48 1 0.000034511 -0.000053156 0.000446094 49 6 -0.000113193 0.000058361 0.000081503 50 6 -0.000271740 -0.000083643 0.000299428 51 1 -0.000133804 0.000489984 0.000141183 52 1 0.000585809 -0.000093011 0.000050091 53 1 0.000001710 -0.000136730 -0.000395688 54 6 -0.000353112 -0.000378532 0.000021175 55 1 0.000229823 0.000153584 -0.000084726 56 6 -0.000065244 0.000004340 0.000287820 57 1 0.000051123 -0.000014269 -0.000209571 58 1 -0.000093530 -0.000115196 0.000071227 59 17 0.000074231 0.000157109 -0.000077854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479890 RMS 0.000417723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt239 Step number 1 out of a maximum of 20 Point Number: 239 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13913 NET REACTION COORDINATE UP TO THIS POINT = 34.57212 # OF POINTS ALONG THE PATH = 239 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.913991 0.032349 -0.205792 2 6 0 -2.576916 0.953604 -0.294619 3 6 0 -1.526038 0.236945 0.441626 4 6 0 -1.072218 -1.026042 -0.165514 5 6 0 -2.321277 -1.973658 -0.068478 6 6 0 -3.535627 -1.358353 -0.737396 7 1 0 -2.329413 0.885925 -1.360988 8 1 0 -0.825121 -0.904457 -1.222321 9 1 0 -0.227642 -1.470099 0.363079 10 1 0 -2.036477 -2.911260 -0.553165 11 1 0 -2.517723 -2.212576 0.981014 12 1 0 -3.349470 -1.282816 -1.816511 13 6 0 -4.961173 0.644925 -1.141647 14 1 0 -4.558280 0.833115 -2.141760 15 1 0 -5.786154 -0.065015 -1.241994 16 1 0 -5.379518 1.575130 -0.752464 17 6 0 -4.494765 -0.032837 1.206891 18 1 0 -4.706666 0.963050 1.602778 19 1 0 -5.439723 -0.580313 1.169754 20 1 0 -3.854480 -0.552400 1.922388 21 6 0 -1.259829 0.411115 1.886953 22 1 0 -0.185399 0.382198 2.077981 23 1 0 -1.687563 1.308994 2.321671 24 1 0 -1.667500 -0.462311 2.411666 25 6 0 -2.761106 2.421858 0.060741 26 1 0 -3.669117 2.804976 -0.407775 27 1 0 -2.885862 2.568301 1.137776 28 6 0 -1.560534 3.229776 -0.468204 29 1 0 -1.533161 3.141252 -1.558453 30 1 0 -1.722103 4.288410 -0.239504 31 6 0 0.567049 1.944181 -0.560609 32 1 0 0.253456 1.644222 -1.561270 33 6 0 -0.253276 2.783499 0.122839 34 6 0 0.111830 3.384068 1.448563 35 1 0 -0.772590 3.623943 2.043842 36 1 0 0.775239 2.756547 2.044902 37 1 0 0.637474 4.331069 1.281176 38 6 0 1.958322 1.544247 -0.168299 39 1 0 2.059919 1.467800 0.923911 40 7 0 -6.479832 -3.270746 -0.593177 41 1 0 -6.861356 -3.267347 -1.533009 42 1 0 -6.189343 -4.224794 -0.405085 43 1 0 -7.254994 -3.078752 0.032590 44 1 0 -4.406251 -2.018104 -0.616995 45 1 0 2.630453 2.362291 -0.465642 46 6 0 2.441283 0.236332 -0.813547 47 1 0 1.852092 -0.599953 -0.426155 48 1 0 2.252527 0.283064 -1.893628 49 6 0 3.908779 -0.040946 -0.580211 50 6 0 4.855008 0.707551 -1.473939 51 1 0 4.703408 1.789690 -1.398733 52 1 0 5.904097 0.510788 -1.255994 53 1 0 4.678033 0.436194 -2.520750 54 6 0 4.269412 -0.919115 0.368142 55 1 0 3.482653 -1.429640 0.922736 56 6 0 5.648169 -1.323642 0.749815 57 1 0 5.808001 -1.229394 1.824818 58 1 0 6.424776 -0.767754 0.229881 59 17 0 5.923685 -3.072879 0.374601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3395151 0.0998208 0.0835051 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2021.4289212942 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000013 -0.000008 0.000094 Rot= 1.000000 -0.000012 0.000015 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97323723 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16253045D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454418 0.000006729 0.000044684 2 6 -0.000229568 0.000246780 -0.000160527 3 6 0.000426152 0.000162228 -0.000025561 4 6 0.000247105 0.000164074 -0.000161296 5 6 0.000332508 0.000189149 -0.000071453 6 6 0.000250142 -0.000001378 0.000015017 7 1 0.000005737 -0.000007613 0.000005715 8 1 -0.000012822 -0.000034645 0.000060278 9 1 -0.000092626 -0.000003681 -0.000001889 10 1 -0.000029129 -0.000029953 0.000011223 11 1 -0.000026827 -0.000029053 0.000052579 12 1 -0.000050260 -0.000052514 0.000026248 13 6 0.000196515 0.000474638 -0.000468013 14 1 -0.000127684 -0.000158297 0.000502432 15 1 -0.000254384 -0.000245101 -0.000064022 16 1 0.000004471 -0.000065716 -0.000002222 17 6 0.000195217 -0.000278458 -0.000057350 18 1 -0.000141294 0.000300412 0.000094325 19 1 -0.000081902 -0.000038812 0.000080465 20 1 0.000008597 -0.000051169 -0.000020846 21 6 -0.000661941 0.000423615 -0.000846563 22 1 0.001252126 0.000012165 0.000044425 23 1 -0.000351316 0.000526977 0.000268292 24 1 -0.000269542 -0.000782802 0.000430646 25 6 -0.000265310 0.000014091 -0.000008917 26 1 0.000108492 -0.000027377 0.000069226 27 1 0.000106848 -0.000019513 -0.000155990 28 6 -0.000032838 0.000066988 -0.000045049 29 1 0.000014848 0.000023619 -0.000038887 30 1 -0.000006675 0.000071214 -0.000030091 31 6 -0.000441706 -0.000081226 0.000227358 32 1 0.000020786 0.000104737 0.000057509 33 6 0.000046740 -0.000431299 -0.000076031 34 6 -0.000158917 -0.000141124 -0.000429941 35 1 -0.000344591 -0.000044850 0.000160084 36 1 0.000332193 -0.000228014 0.000088688 37 1 0.000246432 0.000514605 0.000016905 38 6 -0.000263283 -0.001189832 0.002911284 39 1 0.000050730 0.000495682 -0.002574674 40 7 0.000100589 -0.000131702 0.000317947 41 1 -0.000046620 0.000007681 -0.000240345 42 1 -0.000069137 0.000202188 0.000015558 43 1 0.000070855 -0.000007943 0.000038735 44 1 -0.000075326 0.000034719 -0.000047883 45 1 -0.000244195 -0.000270710 0.000269908 46 6 0.000112947 0.000069655 -0.000051009 47 1 -0.000140086 0.000061553 0.000060593 48 1 0.000012857 -0.000005029 -0.000343694 49 6 0.000237054 -0.000016054 -0.000180891 50 6 0.000282747 0.000270222 0.000191174 51 1 0.000011259 0.000075608 -0.000132578 52 1 -0.000234807 -0.000031154 0.000041188 53 1 -0.000130215 0.000021051 0.000231257 54 6 -0.000468977 -0.000421737 -0.000029561 55 1 0.000293517 0.000263779 -0.000080986 56 6 -0.000293230 -0.000095610 0.000171772 57 1 0.000039481 -0.000008701 -0.000041125 58 1 -0.000013684 0.000017953 -0.000048263 59 17 0.000097528 0.000108955 -0.000069862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911284 RMS 0.000386257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt240 Step number 1 out of a maximum of 20 Point Number: 240 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13612 NET REACTION COORDINATE UP TO THIS POINT = 34.70825 # OF POINTS ALONG THE PATH = 240 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.912239 0.032573 -0.205301 2 6 0 -2.577296 0.955470 -0.296156 3 6 0 -1.523813 0.240342 0.439865 4 6 0 -1.069607 -1.023223 -0.166545 5 6 0 -2.317596 -1.971844 -0.068916 6 6 0 -3.533272 -1.358251 -0.737074 7 1 0 -2.330039 0.887882 -1.362572 8 1 0 -0.822061 -0.902899 -1.223009 9 1 0 -0.225788 -1.466433 0.363022 10 1 0 -2.032578 -2.909535 -0.553249 11 1 0 -2.513518 -2.210989 0.980718 12 1 0 -3.348540 -1.283428 -1.816458 13 6 0 -4.961960 0.643856 -1.140724 14 1 0 -4.559698 0.830580 -2.140340 15 1 0 -5.786479 -0.067086 -1.240133 16 1 0 -5.380442 1.573481 -0.751859 17 6 0 -4.493270 -0.033956 1.207717 18 1 0 -4.706824 0.961900 1.603780 19 1 0 -5.437571 -0.583390 1.171247 20 1 0 -3.852152 -0.553058 1.922738 21 6 0 -1.259859 0.414049 1.885474 22 1 0 -0.183447 0.381382 2.076706 23 1 0 -1.685677 1.313501 2.320997 24 1 0 -1.670838 -0.459544 2.410292 25 6 0 -2.761828 2.423433 0.059410 26 1 0 -3.669897 2.806880 -0.407480 27 1 0 -2.884095 2.569446 1.136090 28 6 0 -1.561028 3.231327 -0.469526 29 1 0 -1.532815 3.142720 -1.559852 30 1 0 -1.721769 4.290290 -0.241208 31 6 0 0.563287 1.939673 -0.558294 32 1 0 0.250482 1.641642 -1.559165 33 6 0 -0.255095 2.782317 0.122938 34 6 0 0.112566 3.383432 1.447377 35 1 0 -0.772215 3.632024 2.040177 36 1 0 0.770510 2.750610 2.045759 37 1 0 0.648641 4.326563 1.279348 38 6 0 1.953000 1.536290 -0.163570 39 1 0 2.055816 1.459813 0.921608 40 7 0 -6.479114 -3.270358 -0.591566 41 1 0 -6.863580 -3.263589 -1.531493 42 1 0 -6.189254 -4.225698 -0.407764 43 1 0 -7.251666 -3.077991 0.036606 44 1 0 -4.403666 -2.018109 -0.615334 45 1 0 2.623475 2.356862 -0.454931 46 6 0 2.440702 0.234143 -0.816346 47 1 0 1.850632 -0.604468 -0.436700 48 1 0 2.256442 0.288133 -1.897929 49 6 0 3.908637 -0.040873 -0.580217 50 6 0 4.855340 0.711424 -1.470668 51 1 0 4.694440 1.793659 -1.401816 52 1 0 5.904297 0.522582 -1.244827 53 1 0 4.685281 0.433433 -2.517004 54 6 0 4.267424 -0.921216 0.366818 55 1 0 3.481190 -1.430244 0.920535 56 6 0 5.645948 -1.324546 0.750153 57 1 0 5.805656 -1.230546 1.824809 58 1 0 6.421767 -0.767673 0.230514 59 17 0 5.924224 -3.072793 0.374206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3397511 0.0998551 0.0835341 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2021.8192378767 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000038 0.000047 0.000013 Rot= 1.000000 0.000002 0.000001 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97327978 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16643990D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130485 0.000053988 -0.000136159 2 6 0.000024780 -0.000105503 0.000031989 3 6 -0.000025993 0.000402056 -0.000230397 4 6 -0.000071415 0.000201258 0.000003412 5 6 0.000194126 0.000118581 0.000013214 6 6 0.000170182 0.000177268 0.000088022 7 1 -0.000042849 -0.000005034 -0.000025165 8 1 0.000036764 0.000045397 -0.000163070 9 1 0.000205430 -0.000098696 0.000092103 10 1 0.000018845 -0.000025982 -0.000026086 11 1 0.000007730 0.000017822 0.000018271 12 1 -0.000027142 -0.000001029 0.000012821 13 6 0.000384132 -0.000275470 0.000064209 14 1 0.000030530 0.000052254 -0.000070683 15 1 -0.000128404 -0.000164845 0.000005477 16 1 -0.000104313 0.000252932 0.000103813 17 6 0.000150994 -0.000163409 -0.000120689 18 1 -0.000071583 0.000075328 0.000054332 19 1 0.000141430 0.000128010 -0.000031814 20 1 0.000028209 0.000009529 0.000043333 21 6 0.000367314 0.000005166 0.000037076 22 1 -0.000131663 0.000096569 0.000026713 23 1 -0.000091804 0.000034040 -0.000026204 24 1 0.000100751 -0.000059345 0.000000898 25 6 0.000132599 -0.000015902 -0.000238343 26 1 -0.000177897 0.000075653 -0.000095320 27 1 -0.000078622 0.000027619 0.000278783 28 6 0.000095340 -0.000000160 -0.000086205 29 1 0.000001048 -0.000001945 0.000030511 30 1 0.000033431 -0.000048244 0.000031776 31 6 -0.000289425 -0.000519794 0.000312259 32 1 -0.000024709 -0.000117926 -0.000242328 33 6 -0.000111416 0.000108320 -0.000064617 34 6 0.000173040 0.000462919 0.000050302 35 1 0.000292274 -0.000129839 -0.000018920 36 1 -0.000104622 0.000130464 -0.000049858 37 1 -0.000436120 -0.000438615 0.000102832 38 6 -0.000423118 -0.000201119 -0.001431041 39 1 -0.000000498 -0.000364724 0.001811479 40 7 0.000145091 -0.000313268 -0.000982142 41 1 0.000329533 0.000025118 0.000757791 42 1 -0.000216643 0.000431367 0.000082276 43 1 -0.000202895 -0.000069640 0.000276929 44 1 0.000008084 -0.000008800 -0.000051924 45 1 0.000175416 0.000135568 -0.000205802 46 6 0.000153023 0.000426236 -0.000635990 47 1 -0.000053709 -0.000344776 0.000064916 48 1 -0.000025421 -0.000021914 0.000375354 49 6 -0.000179545 -0.000020633 -0.000050077 50 6 -0.000088346 0.000477968 0.000230997 51 1 0.000155321 -0.000610545 -0.000082245 52 1 -0.000288094 0.000086810 -0.000084464 53 1 0.000070176 0.000110515 0.000224578 54 6 0.000395856 0.000331762 -0.000312974 55 1 -0.000460575 -0.000350547 0.000249505 56 6 -0.000240085 -0.000092657 -0.000066750 57 1 -0.000002550 0.000032853 0.000216992 58 1 0.000122282 0.000084083 -0.000071583 59 17 0.000086211 -0.000047091 -0.000092114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811479 RMS 0.000274703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt241 Step number 1 out of a maximum of 20 Point Number: 241 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13757 NET REACTION COORDINATE UP TO THIS POINT = 34.84581 # OF POINTS ALONG THE PATH = 241 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.911415 0.033282 -0.205530 2 6 0 -2.577958 0.956113 -0.296767 3 6 0 -1.521909 0.243278 0.438540 4 6 0 -1.067536 -1.020876 -0.167353 5 6 0 -2.314781 -1.969848 -0.068500 6 6 0 -3.531076 -1.357174 -0.736485 7 1 0 -2.331537 0.889134 -1.363576 8 1 0 -0.820118 -0.900921 -1.224230 9 1 0 -0.222300 -1.462807 0.362263 10 1 0 -2.029538 -2.907769 -0.552295 11 1 0 -2.509448 -2.207792 0.981627 12 1 0 -3.346790 -1.282750 -1.815912 13 6 0 -4.961356 0.642734 -1.140769 14 1 0 -4.559327 0.829500 -2.140031 15 1 0 -5.784996 -0.071785 -1.239619 16 1 0 -5.382805 1.572342 -0.751258 17 6 0 -4.491674 -0.034082 1.207524 18 1 0 -4.709013 0.961950 1.603839 19 1 0 -5.434795 -0.584882 1.171295 20 1 0 -3.849205 -0.551465 1.922973 21 6 0 -1.258123 0.416436 1.884677 22 1 0 -0.182622 0.381315 2.077948 23 1 0 -1.682977 1.317078 2.319009 24 1 0 -1.672395 -0.455904 2.408765 25 6 0 -2.762573 2.424160 0.058510 26 1 0 -3.670490 2.808368 -0.409232 27 1 0 -2.885802 2.570346 1.135680 28 6 0 -1.560958 3.231468 -0.470005 29 1 0 -1.532508 3.143333 -1.560321 30 1 0 -1.720503 4.290447 -0.241142 31 6 0 0.559572 1.933760 -0.556441 32 1 0 0.246760 1.632679 -1.557315 33 6 0 -0.256177 2.781266 0.122828 34 6 0 0.113352 3.383980 1.446227 35 1 0 -0.768865 3.638503 2.037956 36 1 0 0.766933 2.750052 2.047000 37 1 0 0.652560 4.322304 1.276560 38 6 0 1.948312 1.529424 -0.159165 39 1 0 2.041915 1.436145 0.931906 40 7 0 -6.478168 -3.269689 -0.590311 41 1 0 -6.863207 -3.261211 -1.527083 42 1 0 -6.184733 -4.222271 -0.408285 43 1 0 -7.250450 -3.084435 0.042135 44 1 0 -4.400780 -2.017677 -0.615525 45 1 0 2.620768 2.352595 -0.437870 46 6 0 2.440470 0.233706 -0.821041 47 1 0 1.850383 -0.612800 -0.452452 48 1 0 2.260694 0.295481 -1.902180 49 6 0 3.907597 -0.040465 -0.580668 50 6 0 4.854784 0.714229 -1.467499 51 1 0 4.691298 1.794461 -1.401805 52 1 0 5.902969 0.530152 -1.236920 53 1 0 4.690096 0.435053 -2.513242 54 6 0 4.265689 -0.921940 0.365563 55 1 0 3.477315 -1.436698 0.914686 56 6 0 5.643682 -1.324819 0.751055 57 1 0 5.800478 -1.232212 1.826797 58 1 0 6.420183 -0.765902 0.233753 59 17 0 5.924482 -3.072651 0.373655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3400216 0.0998967 0.0835731 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2022.2858477981 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000016 -0.000085 0.000119 Rot= 1.000000 -0.000006 0.000007 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97330053 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16764376D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183855 0.000010538 0.000190690 2 6 0.000202519 0.000214571 -0.000061492 3 6 0.000189015 0.000230237 -0.000118873 4 6 0.000330214 0.000238950 -0.000051379 5 6 0.000288194 0.000178334 0.000042179 6 6 0.000177750 -0.000027712 -0.000092018 7 1 0.000029439 -0.000032922 0.000069081 8 1 -0.000039943 0.000008102 0.000026652 9 1 -0.000131145 0.000012237 -0.000091072 10 1 -0.000021637 -0.000028329 -0.000005927 11 1 -0.000071959 -0.000053323 -0.000006145 12 1 0.000059954 0.000033710 -0.000041727 13 6 -0.001022227 -0.000382260 0.000459615 14 1 0.000055182 0.000154955 -0.000303837 15 1 0.000554914 0.000633958 0.000008810 16 1 0.000247869 -0.000497335 -0.000271527 17 6 0.000004790 0.000483455 0.000316516 18 1 0.000212823 -0.000451915 -0.000188158 19 1 -0.000013374 -0.000101705 -0.000031707 20 1 -0.000112670 0.000111085 -0.000085169 21 6 -0.000078499 0.000206327 -0.000173192 22 1 0.000149155 0.000087616 -0.000003900 23 1 -0.000043311 -0.000054105 0.000029665 24 1 0.000072199 -0.000092704 0.000054151 25 6 -0.000177235 0.000195171 -0.000042571 26 1 0.000082710 -0.000072806 0.000042670 27 1 -0.000003458 -0.000002112 -0.000114808 28 6 -0.000102363 0.000109367 -0.000060609 29 1 -0.000011140 -0.000027180 0.000021575 30 1 -0.000018936 -0.000029577 0.000016270 31 6 -0.000399959 -0.000373736 -0.000023561 32 1 0.000038772 0.000180986 0.000296012 33 6 -0.000023572 -0.000192300 -0.000108786 34 6 -0.000117325 -0.000664821 -0.000343145 35 1 -0.000552068 -0.000014120 0.000275827 36 1 0.000271652 -0.000160972 0.000066722 37 1 0.000402125 0.000802005 -0.000178563 38 6 -0.000561946 -0.001526551 0.002441829 39 1 0.000022170 0.000486624 -0.002122700 40 7 -0.000265142 0.001121246 0.001919907 41 1 -0.000623670 -0.000006554 -0.001315968 42 1 0.000499940 -0.001159384 0.000063591 43 1 0.000445529 0.000114086 -0.000540700 44 1 -0.000091393 -0.000081433 0.000077264 45 1 0.000124843 0.000185347 0.000203100 46 6 -0.000537841 -0.001037213 0.000054551 47 1 0.000566216 0.001006688 -0.000193782 48 1 -0.000018722 0.000149331 -0.000129541 49 6 -0.000144028 -0.000043355 0.000033238 50 6 0.000293688 -0.000044530 0.000515880 51 1 -0.000192062 0.000541129 0.000119119 52 1 0.000109165 -0.000088386 -0.000062703 53 1 0.000008435 -0.000175779 -0.000443908 54 6 -0.000688254 -0.000517746 0.000046817 55 1 0.000467527 0.000356695 -0.000261049 56 6 -0.000065582 0.000052381 0.000229174 57 1 0.000023744 0.000005312 -0.000137184 58 1 -0.000040651 -0.000105687 0.000082855 59 17 0.000055725 0.000136112 -0.000098060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441829 RMS 0.000440107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt242 Step number 1 out of a maximum of 20 Point Number: 242 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14185 NET REACTION COORDINATE UP TO THIS POINT = 34.98766 # OF POINTS ALONG THE PATH = 242 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.910258 0.033187 -0.205492 2 6 0 -2.576890 0.957533 -0.297053 3 6 0 -1.519716 0.246355 0.437534 4 6 0 -1.065494 -1.017814 -0.168916 5 6 0 -2.311685 -1.968151 -0.068549 6 6 0 -3.528972 -1.357220 -0.736461 7 1 0 -2.330857 0.890083 -1.363797 8 1 0 -0.820542 -0.896870 -1.226604 9 1 0 -0.218574 -1.459377 0.358357 10 1 0 -2.025776 -2.906037 -0.552211 11 1 0 -2.506437 -2.206291 0.981466 12 1 0 -3.344388 -1.281922 -1.815839 13 6 0 -4.961511 0.641380 -1.140354 14 1 0 -4.560754 0.830410 -2.141252 15 1 0 -5.783996 -0.069862 -1.239771 16 1 0 -5.381203 1.569957 -0.751530 17 6 0 -4.490225 -0.032949 1.207679 18 1 0 -4.705458 0.962300 1.602196 19 1 0 -5.432926 -0.584837 1.171716 20 1 0 -3.847580 -0.549084 1.923467 21 6 0 -1.256626 0.418387 1.884027 22 1 0 -0.181573 0.382805 2.078654 23 1 0 -1.681448 1.318592 2.318746 24 1 0 -1.671558 -0.453845 2.407052 25 6 0 -2.763826 2.425462 0.057219 26 1 0 -3.671355 2.808207 -0.412607 27 1 0 -2.889280 2.572547 1.134160 28 6 0 -1.561726 3.232467 -0.470591 29 1 0 -1.533341 3.144357 -1.560795 30 1 0 -1.720180 4.291293 -0.240850 31 6 0 0.555733 1.928342 -0.554386 32 1 0 0.242707 1.627235 -1.554465 33 6 0 -0.257974 2.779949 0.122635 34 6 0 0.113049 3.383591 1.444978 35 1 0 -0.769799 3.646933 2.034405 36 1 0 0.761726 2.746995 2.048678 37 1 0 0.660982 4.318866 1.271617 38 6 0 1.943112 1.521354 -0.153687 39 1 0 2.034280 1.426082 0.931763 40 7 0 -6.477239 -3.269093 -0.588157 41 1 0 -6.868544 -3.256516 -1.526236 42 1 0 -6.182069 -4.225949 -0.412684 43 1 0 -7.246093 -3.083482 0.046896 44 1 0 -4.397687 -2.019367 -0.614425 45 1 0 2.617094 2.350362 -0.421185 46 6 0 2.439811 0.231621 -0.823616 47 1 0 1.852447 -0.613223 -0.459268 48 1 0 2.260793 0.302584 -1.904893 49 6 0 3.906807 -0.041385 -0.582203 50 6 0 4.855853 0.717073 -1.464647 51 1 0 4.684234 1.797293 -1.399761 52 1 0 5.903563 0.538730 -1.228076 53 1 0 4.700358 0.435317 -2.512604 54 6 0 4.263782 -0.924125 0.363164 55 1 0 3.475280 -1.440303 0.909172 56 6 0 5.641610 -1.325002 0.752489 57 1 0 5.794524 -1.233601 1.828988 58 1 0 6.419682 -0.764987 0.238844 59 17 0 5.924900 -3.071994 0.373013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3403071 0.0999312 0.0836071 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2022.7052272832 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000046 0.000120 0.000026 Rot= 1.000000 -0.000010 0.000014 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97333406 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16927204D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279386 -0.000024476 -0.000048430 2 6 -0.000466891 0.000091454 -0.000189379 3 6 0.000429925 0.000164164 0.000050612 4 6 0.000274464 0.000173352 -0.000305811 5 6 0.000361925 0.000151383 -0.000101563 6 6 0.000194170 0.000025918 0.000099198 7 1 0.000012291 0.000026906 -0.000019796 8 1 -0.000040203 -0.000095530 0.000236478 9 1 -0.000163700 0.000058799 -0.000045147 10 1 -0.000021372 0.000009148 0.000018665 11 1 0.000012576 -0.000006782 0.000054449 12 1 -0.000044506 -0.000062351 -0.000003756 13 6 0.001123966 0.000458928 -0.000696613 14 1 -0.000082950 -0.000162421 0.000524000 15 1 -0.000741097 -0.000781308 -0.000030106 16 1 -0.000264486 0.000523624 0.000248927 17 6 0.000248886 -0.000589610 -0.000200609 18 1 -0.000254396 0.000534776 0.000229050 19 1 0.000029363 0.000093483 0.000064753 20 1 0.000017288 -0.000060483 -0.000011251 21 6 -0.000068779 0.000202740 -0.000238160 22 1 0.000271207 0.000078663 -0.000027082 23 1 -0.000125755 0.000110385 0.000074740 24 1 -0.000021345 -0.000249441 0.000150728 25 6 -0.000196526 0.000086741 -0.000016954 26 1 0.000140665 -0.000037510 0.000066067 27 1 0.000080741 -0.000031654 -0.000193103 28 6 -0.000025509 0.000046461 -0.000016994 29 1 0.000012660 0.000021020 -0.000044579 30 1 -0.000012790 0.000033337 -0.000018298 31 6 -0.000249307 -0.000325123 0.000445250 32 1 0.000039444 0.000023864 -0.000084997 33 6 -0.000118429 -0.000198807 -0.000019371 34 6 0.000048349 0.000638623 -0.000217913 35 1 0.000285315 -0.000193381 -0.000151693 36 1 0.000132169 -0.000053911 0.000044640 37 1 -0.000375875 -0.000365579 0.000186534 38 6 0.000362842 0.000889618 -0.001255820 39 1 -0.000017049 -0.000437563 0.001507163 40 7 0.000171329 -0.001296091 -0.001362515 41 1 0.000655105 -0.000100296 0.001545810 42 1 -0.000699735 0.001628187 -0.000203325 43 1 -0.000065458 -0.000165621 0.000154461 44 1 0.000014076 0.000130942 -0.000062828 45 1 -0.000810287 -0.000978045 -0.000007573 46 6 0.000565169 0.001335901 -0.000796954 47 1 -0.000801900 -0.001284296 0.000243925 48 1 0.000044750 -0.000188833 0.000287755 49 6 0.000203261 0.000086801 -0.000131303 50 6 -0.000294668 0.000301100 -0.000109781 51 1 0.000093446 -0.000211680 -0.000117635 52 1 0.000162186 -0.000009336 0.000103724 53 1 -0.000078575 0.000145757 0.000448610 54 6 -0.000093020 -0.000178594 -0.000085520 55 1 0.000111157 0.000063218 0.000021398 56 6 -0.000271243 -0.000086321 0.000228740 57 1 0.000019226 -0.000043183 -0.000188482 58 1 -0.000114406 -0.000027420 0.000015609 59 17 0.000122917 0.000110351 -0.000047945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628187 RMS 0.000410872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt243 Step number 1 out of a maximum of 20 Point Number: 243 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13865 NET REACTION COORDINATE UP TO THIS POINT = 35.12631 # OF POINTS ALONG THE PATH = 243 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.908541 0.033759 -0.205215 2 6 0 -2.578296 0.958085 -0.297786 3 6 0 -1.517559 0.248698 0.436624 4 6 0 -1.063650 -1.015548 -0.170197 5 6 0 -2.308629 -1.966768 -0.068574 6 6 0 -3.526968 -1.357006 -0.735887 7 1 0 -2.331404 0.891370 -1.364640 8 1 0 -0.819565 -0.894721 -1.227656 9 1 0 -0.216163 -1.456146 0.356029 10 1 0 -2.021827 -2.904458 -0.552131 11 1 0 -2.501809 -2.204899 0.981989 12 1 0 -3.342904 -1.282650 -1.815403 13 6 0 -4.961395 0.641092 -1.139838 14 1 0 -4.561237 0.828981 -2.139550 15 1 0 -5.783596 -0.075872 -1.237466 16 1 0 -5.384334 1.569497 -0.750012 17 6 0 -4.488566 -0.033708 1.208153 18 1 0 -4.707221 0.962254 1.603617 19 1 0 -5.430360 -0.586418 1.172866 20 1 0 -3.845211 -0.548718 1.923953 21 6 0 -1.256087 0.419926 1.883477 22 1 0 -0.180314 0.385210 2.077839 23 1 0 -1.681653 1.320001 2.318739 24 1 0 -1.670516 -0.452790 2.406460 25 6 0 -2.764670 2.426173 0.055756 26 1 0 -3.671497 2.808920 -0.414516 27 1 0 -2.889576 2.574254 1.131943 28 6 0 -1.562028 3.233040 -0.471620 29 1 0 -1.533189 3.145993 -1.562039 30 1 0 -1.719764 4.292003 -0.241360 31 6 0 0.552905 1.924872 -0.552319 32 1 0 0.240050 1.623963 -1.552313 33 6 0 -0.259256 2.778885 0.122400 34 6 0 0.113969 3.383989 1.443251 35 1 0 -0.767422 3.656009 2.029345 36 1 0 0.756025 2.743076 2.050663 37 1 0 0.669495 4.313167 1.268404 38 6 0 1.939008 1.515839 -0.149518 39 1 0 2.022629 1.404109 0.940525 40 7 0 -6.476827 -3.268694 -0.587012 41 1 0 -6.869161 -3.258642 -1.520586 42 1 0 -6.184365 -4.221415 -0.410689 43 1 0 -7.243637 -3.081659 0.049105 44 1 0 -4.395071 -2.019535 -0.613183 45 1 0 2.610931 2.341573 -0.408418 46 6 0 2.439602 0.232085 -0.827607 47 1 0 1.849558 -0.625319 -0.478130 48 1 0 2.266340 0.310751 -1.908662 49 6 0 3.906656 -0.040862 -0.582697 50 6 0 4.856135 0.720307 -1.461721 51 1 0 4.674044 1.799604 -1.402972 52 1 0 5.905118 0.553759 -1.213677 53 1 0 4.710768 0.433365 -2.508737 54 6 0 4.262277 -0.925389 0.361621 55 1 0 3.473778 -1.441018 0.905745 56 6 0 5.639040 -1.326242 0.753377 57 1 0 5.789309 -1.236353 1.829954 58 1 0 6.417479 -0.764945 0.242400 59 17 0 5.925119 -3.072180 0.372693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3404859 0.0999639 0.0836343 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2023.0630344086 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000014 -0.000065 0.000107 Rot= 1.000000 0.000000 0.000004 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97333984 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17086818D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211832 0.000014370 0.000028476 2 6 0.000598135 0.000117749 -0.000106916 3 6 -0.000281561 0.000306990 -0.000214393 4 6 0.000242018 0.000331197 -0.000143383 5 6 0.000331746 0.000154112 0.000077722 6 6 0.000224100 0.000053137 0.000104062 7 1 -0.000049126 -0.000009604 0.000088610 8 1 -0.000007060 -0.000040354 -0.000046526 9 1 0.000077635 -0.000079580 0.000119908 10 1 -0.000073804 0.000010387 0.000007921 11 1 -0.000030472 0.000023455 -0.000112698 12 1 -0.000052655 0.000001017 -0.000024688 13 6 -0.000965120 -0.000941775 0.000563966 14 1 0.000113793 0.000114107 -0.000359186 15 1 0.000743358 0.000843027 -0.000004995 16 1 0.000157333 -0.000320068 -0.000154652 17 6 0.000095028 0.000564776 0.000160955 18 1 0.000137533 -0.000385083 -0.000174821 19 1 -0.000137657 -0.000128479 -0.000051485 20 1 0.000057759 -0.000042355 0.000044526 21 6 0.000348902 0.000354289 -0.000051616 22 1 -0.000123991 0.000068539 0.000031260 23 1 -0.000026838 -0.000084060 -0.000058154 24 1 0.000056119 -0.000164261 0.000028441 25 6 0.000057744 0.000133727 -0.000299621 26 1 -0.000091662 0.000065108 -0.000012010 27 1 -0.000052835 -0.000031662 0.000246042 28 6 -0.000064795 0.000072860 -0.000107910 29 1 0.000021349 -0.000050814 0.000049979 30 1 -0.000007916 -0.000081133 0.000003182 31 6 -0.000167397 -0.000819653 -0.000026336 32 1 0.000045332 -0.000080947 -0.000206697 33 6 -0.000378061 0.000357518 0.000236238 34 6 0.000158414 -0.000346753 0.000026251 35 1 -0.000145731 -0.000070251 0.000169178 36 1 -0.000048444 0.000250015 -0.000194860 37 1 0.000022668 0.000199479 0.000055985 38 6 -0.001847291 -0.003188488 0.002728516 39 1 0.000053231 0.000636831 -0.001910102 40 7 0.000303758 0.001794820 0.000624392 41 1 -0.000554723 0.000187738 -0.001559287 42 1 0.000731844 -0.002069242 0.000567857 43 1 -0.000422186 0.000152460 0.000507188 44 1 -0.000044050 0.000091668 -0.000041271 45 1 0.001409979 0.001753510 -0.000117131 46 6 -0.001115902 -0.002330854 -0.000043860 47 1 0.001267705 0.002240504 -0.000425985 48 1 0.000047858 0.000133684 -0.000184358 49 6 -0.000127158 -0.000114739 0.000041506 50 6 0.000925490 0.000840103 0.000878200 51 1 0.000156279 -0.000422805 -0.000144088 52 1 -0.001037596 0.000069856 -0.000399784 53 1 0.000019838 -0.000108317 -0.000091437 54 6 0.000161921 0.000351552 -0.000464432 55 1 -0.000522655 -0.000377216 0.000331654 56 6 -0.000216216 -0.000081833 0.000126425 57 1 0.000060501 0.000013071 0.000088041 58 1 0.000084107 0.000066971 -0.000089806 59 17 0.000093254 0.000001699 -0.000113991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188488 RMS 0.000619913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt244 Step number 1 out of a maximum of 20 Point Number: 244 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13879 NET REACTION COORDINATE UP TO THIS POINT = 35.26510 # OF POINTS ALONG THE PATH = 244 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.908472 0.033876 -0.204896 2 6 0 -2.577282 0.959256 -0.298734 3 6 0 -1.516547 0.251075 0.435390 4 6 0 -1.061738 -1.013743 -0.170675 5 6 0 -2.306413 -1.965036 -0.068611 6 6 0 -3.525487 -1.356251 -0.735457 7 1 0 -2.332032 0.892452 -1.365602 8 1 0 -0.816660 -0.894674 -1.227767 9 1 0 -0.214840 -1.453443 0.357328 10 1 0 -2.020248 -2.903059 -0.551339 11 1 0 -2.499098 -2.202031 0.982065 12 1 0 -3.342723 -1.282362 -1.815345 13 6 0 -4.961420 0.639145 -1.139733 14 1 0 -4.560459 0.827675 -2.139364 15 1 0 -5.782207 -0.075655 -1.239072 16 1 0 -5.384621 1.567142 -0.749963 17 6 0 -4.487805 -0.033433 1.208599 18 1 0 -4.707309 0.961935 1.603473 19 1 0 -5.428841 -0.588223 1.173651 20 1 0 -3.843219 -0.547785 1.924023 21 6 0 -1.255050 0.421945 1.882710 22 1 0 -0.180180 0.389357 2.078557 23 1 0 -1.683032 1.320358 2.318021 24 1 0 -1.668215 -0.452043 2.404303 25 6 0 -2.764669 2.427121 0.055082 26 1 0 -3.671644 2.810370 -0.414737 27 1 0 -2.889517 2.574232 1.131729 28 6 0 -1.562236 3.233848 -0.472389 29 1 0 -1.532870 3.145617 -1.562667 30 1 0 -1.720132 4.292636 -0.242719 31 6 0 0.549851 1.919453 -0.550924 32 1 0 0.237877 1.616282 -1.551215 33 6 0 -0.260203 2.779227 0.122071 34 6 0 0.114658 3.383893 1.442462 35 1 0 -0.766039 3.662184 2.026898 36 1 0 0.752778 2.741789 2.051180 37 1 0 0.676126 4.309459 1.267127 38 6 0 1.934185 1.507245 -0.144605 39 1 0 2.013083 1.389773 0.941623 40 7 0 -6.476621 -3.267767 -0.585691 41 1 0 -6.871974 -3.253641 -1.520372 42 1 0 -6.179388 -4.223750 -0.413455 43 1 0 -7.243344 -3.086843 0.055841 44 1 0 -4.393965 -2.017254 -0.613211 45 1 0 2.611490 2.344507 -0.386875 46 6 0 2.439681 0.229712 -0.832537 47 1 0 1.850853 -0.621570 -0.487987 48 1 0 2.271192 0.317211 -1.914676 49 6 0 3.906419 -0.040373 -0.582786 50 6 0 4.856601 0.723766 -1.458761 51 1 0 4.669219 1.801971 -1.407820 52 1 0 5.902830 0.561957 -1.206437 53 1 0 4.717501 0.429750 -2.505526 54 6 0 4.260752 -0.925882 0.360873 55 1 0 3.469963 -1.448085 0.900141 56 6 0 5.637350 -1.326218 0.754193 57 1 0 5.786704 -1.238039 1.830989 58 1 0 6.415477 -0.763390 0.244191 59 17 0 5.925390 -3.071730 0.372087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3407085 0.0999891 0.0836612 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2023.3481858140 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000045 0.000013 0.000044 Rot= 1.000000 -0.000010 0.000006 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97339163 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17275871D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336119 0.000046224 -0.000079267 2 6 -0.000314675 0.000175827 0.000076594 3 6 0.000459925 0.000222433 -0.000132017 4 6 0.000018755 0.000315701 0.000117730 5 6 0.000204361 0.000188220 0.000105105 6 6 0.000377239 0.000273194 -0.000087130 7 1 0.000033117 -0.000061858 -0.000080920 8 1 0.000028125 0.000072214 -0.000234158 9 1 0.000096862 -0.000097563 0.000058894 10 1 0.000009380 -0.000119373 -0.000058949 11 1 -0.000080359 -0.000065979 0.000023771 12 1 0.000042804 0.000076055 0.000055327 13 6 0.000140610 0.000335065 0.000259530 14 1 0.000049538 0.000136432 -0.000174948 15 1 -0.000286890 -0.000279521 0.000023926 16 1 0.000074612 -0.000099433 -0.000152451 17 6 0.000124525 -0.000038517 0.000061238 18 1 0.000027982 -0.000075354 -0.000026233 19 1 0.000037640 0.000055954 -0.000025418 20 1 -0.000021435 0.000050149 0.000013785 21 6 -0.000222677 0.000106167 -0.000331633 22 1 0.000318556 0.000051384 -0.000017985 23 1 -0.000113873 0.000155684 0.000095530 24 1 0.000018471 -0.000192313 0.000128475 25 6 -0.000088628 0.000045266 -0.000115824 26 1 -0.000058088 -0.000024097 -0.000010081 27 1 0.000000765 0.000018919 0.000035545 28 6 0.000060701 0.000061006 -0.000169871 29 1 -0.000018182 0.000012768 0.000038145 30 1 0.000011847 0.000087847 0.000016595 31 6 -0.000634095 -0.000126796 0.000286257 32 1 0.000036542 0.000201056 0.000256346 33 6 0.000290739 -0.000770768 -0.000392617 34 6 -0.000103108 0.000182039 -0.000327255 35 1 -0.000049399 -0.000127494 0.000130985 36 1 0.000214717 -0.000227162 0.000125856 37 1 -0.000040856 0.000263957 -0.000011549 38 6 0.001139772 0.001502680 -0.000498102 39 1 -0.000018193 -0.000256461 0.000416732 40 7 -0.000544576 -0.000637518 0.000888362 41 1 0.000046618 -0.000054699 0.000376713 42 1 -0.000328036 0.000960113 -0.000232665 43 1 0.000889634 -0.000192237 -0.000899126 44 1 -0.000214933 -0.000388509 0.000133809 45 1 -0.001680707 -0.002220552 0.000248525 46 6 0.001006465 0.002149165 -0.000962431 47 1 -0.000826846 -0.001672985 0.000411198 48 1 -0.000042946 -0.000051710 0.000595903 49 6 -0.000299711 0.000063452 -0.000130943 50 6 -0.000477163 0.000183224 -0.000146958 51 1 0.000028846 -0.000169197 0.000057730 52 1 0.000499233 -0.000009200 0.000056944 53 1 0.000066752 0.000114422 0.000301472 54 6 -0.000817619 -0.000759876 0.000150825 55 1 0.000638429 0.000496446 -0.000332639 56 6 -0.000250907 -0.000074234 0.000133566 57 1 0.000054515 0.000083815 0.000106108 58 1 0.000082573 0.000001542 -0.000004763 59 17 0.000067131 0.000104986 -0.000151589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220552 RMS 0.000437165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt245 Step number 1 out of a maximum of 20 Point Number: 245 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13403 NET REACTION COORDINATE UP TO THIS POINT = 35.39914 # OF POINTS ALONG THE PATH = 245 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.907039 0.034237 -0.205358 2 6 0 -2.577599 0.960413 -0.299175 3 6 0 -1.514396 0.253892 0.434157 4 6 0 -1.059823 -1.011123 -0.171502 5 6 0 -2.303720 -1.963500 -0.068298 6 6 0 -3.523377 -1.355904 -0.735462 7 1 0 -2.332179 0.893718 -1.366330 8 1 0 -0.815824 -0.891722 -1.229525 9 1 0 -0.211196 -1.449576 0.355894 10 1 0 -2.016692 -2.901596 -0.551054 11 1 0 -2.496457 -2.200299 0.982264 12 1 0 -3.340103 -1.281046 -1.815065 13 6 0 -4.961307 0.638961 -1.139416 14 1 0 -4.561639 0.829844 -2.140485 15 1 0 -5.781551 -0.076777 -1.238274 16 1 0 -5.384558 1.566065 -0.750508 17 6 0 -4.486160 -0.033343 1.208568 18 1 0 -4.706497 0.961774 1.601987 19 1 0 -5.426171 -0.590136 1.174503 20 1 0 -3.839623 -0.545015 1.924538 21 6 0 -1.254126 0.423979 1.881707 22 1 0 -0.178888 0.392267 2.078148 23 1 0 -1.682967 1.322138 2.317529 24 1 0 -1.666597 -0.450829 2.402587 25 6 0 -2.765883 2.428263 0.054034 26 1 0 -3.672711 2.811173 -0.416873 27 1 0 -2.891736 2.576029 1.130723 28 6 0 -1.562478 3.234123 -0.473261 29 1 0 -1.533125 3.145395 -1.563369 30 1 0 -1.718673 4.293500 -0.244015 31 6 0 0.546430 1.914864 -0.548685 32 1 0 0.234099 1.610461 -1.547893 33 6 0 -0.261687 2.776636 0.122131 34 6 0 0.115140 3.384065 1.441105 35 1 0 -0.763617 3.670037 2.024614 36 1 0 0.748647 2.739029 2.052199 37 1 0 0.683388 4.305602 1.262943 38 6 0 1.929783 1.501730 -0.139346 39 1 0 2.002795 1.372953 0.947058 40 7 0 -6.475376 -3.267983 -0.583437 41 1 0 -6.873295 -3.251105 -1.517411 42 1 0 -6.176783 -4.223092 -0.414061 43 1 0 -7.238899 -3.088132 0.058516 44 1 0 -4.390734 -2.020595 -0.611428 45 1 0 2.603375 2.331870 -0.375174 46 6 0 2.439837 0.231126 -0.835393 47 1 0 1.850187 -0.632781 -0.504608 48 1 0 2.275158 0.327956 -1.916665 49 6 0 3.905443 -0.040349 -0.583714 50 6 0 4.857044 0.726026 -1.456080 51 1 0 4.663753 1.802469 -1.409348 52 1 0 5.903724 0.572709 -1.195856 53 1 0 4.727175 0.428541 -2.502349 54 6 0 4.258131 -0.928598 0.358271 55 1 0 3.467508 -1.451263 0.894033 56 6 0 5.634707 -1.326792 0.755482 57 1 0 5.780031 -1.239241 1.833342 58 1 0 6.414043 -0.761718 0.249115 59 17 0 5.925697 -3.071491 0.371565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3409469 0.1000305 0.0836970 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2023.8141401439 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000055 -0.000032 0.000031 Rot= 1.000000 -0.000003 0.000009 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97342614 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17329490D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044430 -0.000001561 0.000142130 2 6 -0.000082492 0.000074107 -0.000207253 3 6 0.000128116 0.000287671 -0.000035252 4 6 0.000437782 0.000188055 -0.000199621 5 6 0.000442050 0.000246054 -0.000175183 6 6 -0.000113434 -0.000345161 0.000203287 7 1 -0.000017849 -0.000000494 0.000064490 8 1 -0.000054704 -0.000060737 0.000198013 9 1 -0.000205330 0.000000541 -0.000125088 10 1 -0.000056140 0.000038329 0.000042782 11 1 -0.000046043 -0.000066662 0.000109911 12 1 -0.000058050 -0.000101445 -0.000034291 13 6 0.000572802 -0.000126039 -0.000745173 14 1 -0.000132950 -0.000219620 0.000533511 15 1 -0.000199303 -0.000183107 -0.000026663 16 1 -0.000214616 0.000424094 0.000276843 17 6 0.000368818 -0.000338605 -0.000072244 18 1 -0.000150714 0.000250335 0.000141075 19 1 0.000124582 0.000112686 0.000003249 20 1 -0.000172319 0.000041081 -0.000121263 21 6 0.000081553 0.000258212 -0.000072655 22 1 0.000038827 0.000042883 -0.000029883 23 1 -0.000050090 -0.000027729 0.000011068 24 1 0.000028366 -0.000128702 0.000102517 25 6 -0.000153659 0.000167538 -0.000091232 26 1 0.000086219 -0.000055788 0.000052178 27 1 0.000053413 -0.000006733 -0.000113852 28 6 -0.000039931 0.000032736 -0.000002893 29 1 0.000013209 0.000002394 -0.000043069 30 1 0.000044187 -0.000109424 0.000031327 31 6 -0.000181341 -0.000753210 0.000205811 32 1 0.000047459 0.000100007 -0.000088762 33 6 -0.000399161 0.000486157 0.000161867 34 6 0.000277992 0.000063219 -0.000323091 35 1 -0.000140551 -0.000156124 0.000035262 36 1 0.000142398 -0.000000255 0.000048734 37 1 -0.000214219 -0.000064319 0.000037412 38 6 -0.002126224 -0.003337346 0.000990714 39 1 0.000110128 0.000204083 -0.000212315 40 7 0.000474135 -0.000176895 -0.000873024 41 1 0.000328223 -0.000149837 0.000675780 42 1 -0.000179408 0.000264082 -0.000149542 43 1 -0.000554363 0.000123526 0.000487782 44 1 0.000358747 0.000469124 -0.000182624 45 1 0.001643644 0.002277797 -0.000356974 46 6 -0.001211428 -0.001855193 -0.000284987 47 1 0.000967348 0.001740030 -0.000338246 48 1 -0.000017881 0.000085540 0.000109181 49 6 0.000114124 -0.000023257 0.000142198 50 6 0.000518542 -0.000045962 0.000474089 51 1 -0.000185117 0.000430608 0.000036672 52 1 -0.000175511 -0.000095663 -0.000115233 53 1 -0.000015963 -0.000046532 -0.000079950 54 6 0.000154796 0.000161617 -0.000365513 55 1 -0.000116706 -0.000064131 0.000190245 56 6 -0.000388381 -0.000034530 0.000194462 57 1 0.000022265 -0.000028326 -0.000174013 58 1 -0.000123395 -0.000141791 0.000025801 59 17 0.000153120 0.000172672 -0.000088501 ------------------------------------------------------------------- Cartesian Forces: Max 0.003337346 RMS 0.000490661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt246 Step number 1 out of a maximum of 20 Point Number: 246 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13741 NET REACTION COORDINATE UP TO THIS POINT = 35.53655 # OF POINTS ALONG THE PATH = 246 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.905680 0.034844 -0.204790 2 6 0 -2.578269 0.961247 -0.299786 3 6 0 -1.512919 0.256205 0.433609 4 6 0 -1.057801 -1.008894 -0.172213 5 6 0 -2.300874 -1.961912 -0.068270 6 6 0 -3.521445 -1.355435 -0.734618 7 1 0 -2.332749 0.894408 -1.366841 8 1 0 -0.814665 -0.889496 -1.230231 9 1 0 -0.209190 -1.447428 0.354161 10 1 0 -2.013636 -2.899834 -0.551327 11 1 0 -2.493060 -2.199950 0.982630 12 1 0 -3.338665 -1.281217 -1.814380 13 6 0 -4.961044 0.638131 -1.139243 14 1 0 -4.561233 0.827350 -2.138534 15 1 0 -5.780600 -0.081277 -1.237355 16 1 0 -5.387317 1.565246 -0.749263 17 6 0 -4.484300 -0.033311 1.208852 18 1 0 -4.707329 0.962071 1.603388 19 1 0 -5.423687 -0.589915 1.174383 20 1 0 -3.838847 -0.544776 1.924933 21 6 0 -1.253707 0.425771 1.881422 22 1 0 -0.178265 0.396911 2.077515 23 1 0 -1.684939 1.322636 2.317682 24 1 0 -1.663759 -0.450342 2.402100 25 6 0 -2.766359 2.429245 0.052974 26 1 0 -3.673260 2.811887 -0.416904 27 1 0 -2.890730 2.577247 1.129290 28 6 0 -1.562780 3.235116 -0.474077 29 1 0 -1.533046 3.147204 -1.564350 30 1 0 -1.717966 4.294227 -0.243704 31 6 0 0.543319 1.910784 -0.547503 32 1 0 0.231624 1.609972 -1.547347 33 6 0 -0.262798 2.776557 0.121681 34 6 0 0.115833 3.383590 1.439750 35 1 0 -0.762173 3.675622 2.021090 36 1 0 0.745117 2.737019 2.053751 37 1 0 0.688247 4.301040 1.259710 38 6 0 1.924483 1.492724 -0.135572 39 1 0 1.990817 1.352903 0.950732 40 7 0 -6.474509 -3.267413 -0.582800 41 1 0 -6.874306 -3.252841 -1.513407 42 1 0 -6.177963 -4.221325 -0.413910 43 1 0 -7.236812 -3.086779 0.061123 44 1 0 -4.387807 -2.018897 -0.611571 45 1 0 2.603969 2.335473 -0.352885 46 6 0 2.439033 0.228939 -0.839677 47 1 0 1.852636 -0.631230 -0.512497 48 1 0 2.275405 0.332769 -1.919248 49 6 0 3.905141 -0.040610 -0.584908 50 6 0 4.858344 0.728863 -1.453139 51 1 0 4.652417 1.805532 -1.411146 52 1 0 5.904978 0.585754 -1.184456 53 1 0 4.738791 0.426621 -2.499457 54 6 0 4.256821 -0.928782 0.357060 55 1 0 3.466120 -1.450700 0.891919 56 6 0 5.632136 -1.327343 0.756261 57 1 0 5.775901 -1.240773 1.834046 58 1 0 6.411752 -0.762422 0.251501 59 17 0 5.925893 -3.071104 0.371075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3411757 0.1000634 0.0837287 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2024.1998080385 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000013 0.000075 0.000167 Rot= 1.000000 -0.000012 0.000009 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97345349 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17552676D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052496 0.000120014 -0.000024933 2 6 0.000390682 0.000067973 -0.000047194 3 6 0.000038197 0.000374355 -0.000247141 4 6 0.000092930 0.000288116 -0.000212672 5 6 0.000324015 -0.000003466 0.000135094 6 6 0.000512379 0.000304809 -0.000084578 7 1 0.000001025 0.000019257 0.000007512 8 1 -0.000026369 -0.000037242 0.000071911 9 1 0.000072244 -0.000038585 0.000072547 10 1 -0.000050797 0.000056731 0.000025959 11 1 0.000036423 0.000079040 -0.000162142 12 1 -0.000007649 0.000010459 -0.000038914 13 6 -0.000920680 -0.000682252 0.000793626 14 1 0.000148235 0.000181684 -0.000552049 15 1 0.000594369 0.000688001 0.000021382 16 1 0.000238652 -0.000416379 -0.000223327 17 6 -0.000077032 0.000655401 0.000169325 18 1 0.000174741 -0.000371887 -0.000179390 19 1 -0.000227035 -0.000175913 -0.000027197 20 1 0.000168067 -0.000104243 0.000127698 21 6 0.000099870 0.000245088 -0.000045021 22 1 0.000020875 0.000037343 0.000034949 23 1 -0.000019752 -0.000036216 0.000005592 24 1 0.000051912 -0.000099457 0.000045940 25 6 0.000150186 0.000018768 -0.000156621 26 1 -0.000141751 0.000089181 -0.000113860 27 1 -0.000070493 0.000005084 0.000219326 28 6 0.000046506 0.000073611 -0.000153596 29 1 0.000002162 0.000001583 0.000033245 30 1 -0.000052399 -0.000011039 0.000005603 31 6 -0.000149471 -0.000412744 0.000414782 32 1 -0.000037031 -0.000201679 -0.000403861 33 6 -0.000163490 -0.000152290 0.000058050 34 6 -0.000111948 -0.000269758 -0.000109670 35 1 -0.000205746 -0.000123278 0.000140175 36 1 0.000153083 -0.000020744 -0.000089608 37 1 0.000176734 0.000463248 0.000002038 38 6 0.001160307 0.001593345 0.001025236 39 1 -0.000018019 0.000129585 -0.000553470 40 7 0.000327175 0.001000487 0.000918210 41 1 -0.000517759 0.000146036 -0.001324606 42 1 0.000487805 -0.001227998 0.000300556 43 1 -0.000232049 0.000149246 0.000246369 44 1 -0.000334666 -0.000228896 0.000078496 45 1 -0.001804203 -0.002395814 0.000274880 46 6 0.001049861 0.001393093 -0.000282874 47 1 -0.000885858 -0.001405134 0.000354710 48 1 0.000014334 -0.000041953 -0.000585333 49 6 0.000138384 0.000167514 -0.000265805 50 6 0.000089143 0.001249318 0.000507109 51 1 0.000380771 -0.000989307 -0.000138895 52 1 -0.000639338 0.000031520 -0.000134228 53 1 -0.000017896 0.000021130 0.000013687 54 6 0.000127067 0.000101408 -0.000328950 55 1 -0.000533227 -0.000400727 0.000363959 56 6 -0.000235558 -0.000122094 0.000177817 57 1 0.000043491 -0.000003849 0.000060759 58 1 0.000176927 0.000152766 -0.000118037 59 17 0.000044160 0.000057751 -0.000102566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395814 RMS 0.000462509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt247 Step number 1 out of a maximum of 20 Point Number: 247 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13715 NET REACTION COORDINATE UP TO THIS POINT = 35.67370 # OF POINTS ALONG THE PATH = 247 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.905230 0.034802 -0.204422 2 6 0 -2.576880 0.962136 -0.300569 3 6 0 -1.511321 0.258727 0.432400 4 6 0 -1.056151 -1.006850 -0.173103 5 6 0 -2.298315 -1.960487 -0.068216 6 6 0 -3.519762 -1.355133 -0.734298 7 1 0 -2.332642 0.895415 -1.367793 8 1 0 -0.812605 -0.888180 -1.230752 9 1 0 -0.207191 -1.444590 0.353590 10 1 0 -2.011254 -2.898559 -0.550179 11 1 0 -2.489665 -2.196769 0.982764 12 1 0 -3.338057 -1.281359 -1.814416 13 6 0 -4.961076 0.636378 -1.138577 14 1 0 -4.561380 0.827366 -2.138859 15 1 0 -5.779271 -0.080157 -1.238021 16 1 0 -5.386363 1.562559 -0.748685 17 6 0 -4.483725 -0.032872 1.209558 18 1 0 -4.705348 0.961603 1.603473 19 1 0 -5.422765 -0.590924 1.175144 20 1 0 -3.837435 -0.544357 1.925251 21 6 0 -1.252908 0.427548 1.880934 22 1 0 -0.177824 0.401660 2.078398 23 1 0 -1.687042 1.322396 2.317915 24 1 0 -1.660675 -0.450290 2.400389 25 6 0 -2.766494 2.430031 0.051608 26 1 0 -3.673209 2.812638 -0.420505 27 1 0 -2.892791 2.578771 1.128287 28 6 0 -1.562814 3.235992 -0.475197 29 1 0 -1.532997 3.148594 -1.565444 30 1 0 -1.718109 4.294770 -0.243975 31 6 0 0.540440 1.905568 -0.545447 32 1 0 0.230340 1.601467 -1.546196 33 6 0 -0.263978 2.776399 0.120967 34 6 0 0.116212 3.383384 1.438279 35 1 0 -0.761413 3.680365 2.017429 36 1 0 0.742205 2.735092 2.053336 37 1 0 0.694612 4.297835 1.257079 38 6 0 1.920232 1.486366 -0.129529 39 1 0 1.982326 1.337674 0.954412 40 7 0 -6.474336 -3.266732 -0.581178 41 1 0 -6.880017 -3.248181 -1.512732 42 1 0 -6.174783 -4.224093 -0.417682 43 1 0 -7.234701 -3.088298 0.068659 44 1 0 -4.386257 -2.018830 -0.610527 45 1 0 2.595264 2.322964 -0.341196 46 6 0 2.439131 0.228633 -0.843811 47 1 0 1.849603 -0.641234 -0.531779 48 1 0 2.283323 0.344906 -1.926486 49 6 0 3.904744 -0.039671 -0.585060 50 6 0 4.858615 0.732754 -1.449885 51 1 0 4.651694 1.806162 -1.411707 52 1 0 5.902102 0.592814 -1.175420 53 1 0 4.747400 0.427069 -2.496641 54 6 0 4.255129 -0.929875 0.355772 55 1 0 3.462005 -1.458944 0.885555 56 6 0 5.630313 -1.327751 0.756829 57 1 0 5.772543 -1.242678 1.834905 58 1 0 6.410069 -0.761142 0.253551 59 17 0 5.926045 -3.070946 0.370567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3413775 0.1000924 0.0837557 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2024.4870296184 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000019 -0.000101 -0.000048 Rot= 1.000000 -0.000007 0.000005 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97349045 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17586879D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356282 -0.000035455 -0.000112560 2 6 -0.000518838 0.000275722 -0.000058840 3 6 0.000509818 0.000172350 0.000031747 4 6 0.000189217 0.000212403 0.000036849 5 6 0.000202109 0.000337514 0.000012977 6 6 0.000309280 0.000141147 0.000002428 7 1 0.000020387 -0.000049192 -0.000040618 8 1 -0.000021935 0.000019415 -0.000150301 9 1 0.000033082 -0.000021967 0.000051673 10 1 0.000035505 -0.000155201 -0.000082909 11 1 -0.000060917 -0.000067580 0.000097247 12 1 0.000010699 0.000044722 0.000071990 13 6 0.000827509 0.000480113 -0.000196743 14 1 -0.000031192 0.000001648 0.000128012 15 1 -0.000631208 -0.000651033 0.000009068 16 1 -0.000127231 0.000305963 0.000053022 17 6 0.000304635 -0.000429743 -0.000185553 18 1 -0.000154159 0.000355738 0.000121120 19 1 -0.000032338 0.000095061 0.000020119 20 1 0.000069195 -0.000040688 0.000049610 21 6 -0.000080801 0.000053853 -0.000199683 22 1 0.000139743 0.000020695 -0.000035664 23 1 -0.000078502 0.000124996 0.000051229 24 1 0.000024851 -0.000098694 0.000057596 25 6 -0.000355688 0.000227836 -0.000133771 26 1 0.000241918 -0.000137220 0.000163418 27 1 0.000040905 -0.000042563 -0.000224953 28 6 -0.000030245 0.000132923 -0.000088449 29 1 0.000002872 -0.000019653 0.000015677 30 1 -0.000017646 0.000074880 -0.000013658 31 6 -0.000909395 -0.000239569 0.000139978 32 1 0.000077083 0.000208106 0.000433916 33 6 0.000399770 -0.000860780 -0.000405993 34 6 0.000165873 0.000298641 -0.000375531 35 1 -0.000155055 -0.000043391 0.000267824 36 1 0.000173371 -0.000166588 0.000062646 37 1 -0.000202238 0.000113958 0.000105629 38 6 -0.001889192 -0.002976141 0.000137566 39 1 0.000086707 0.000071538 0.000313809 40 7 -0.000821981 -0.000922937 -0.000174288 41 1 0.000515437 -0.000041199 0.001351382 42 1 -0.000579566 0.001404378 -0.000157556 43 1 0.000956801 -0.000367723 -0.000875008 44 1 -0.000129917 -0.000187860 0.000060730 45 1 0.001427882 0.001757837 -0.000296549 46 6 -0.000737226 -0.000603597 -0.001335562 47 1 0.000819953 0.001272727 -0.000305500 48 1 0.000041403 -0.000185092 0.001413579 49 6 -0.000227705 -0.000089601 -0.000047690 50 6 -0.000188330 -0.000655821 -0.000013779 51 1 -0.000257704 0.000920663 -0.000019220 52 1 0.000736598 -0.000118348 0.000182284 53 1 -0.000182274 0.000105242 0.000321212 54 6 -0.000984237 -0.000809069 0.000114882 55 1 0.000781898 0.000655700 -0.000409116 56 6 -0.000255876 -0.000054099 0.000138599 57 1 0.000040827 0.000057859 0.000077528 58 1 0.000070099 0.000024921 -0.000006275 59 17 0.000049683 0.000102256 -0.000149575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976141 RMS 0.000502625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt248 Step number 1 out of a maximum of 20 Point Number: 248 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13649 NET REACTION COORDINATE UP TO THIS POINT = 35.81019 # OF POINTS ALONG THE PATH = 248 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.903605 0.035624 -0.204949 2 6 0 -2.577952 0.963469 -0.301092 3 6 0 -1.509075 0.261681 0.431483 4 6 0 -1.053935 -1.004254 -0.173644 5 6 0 -2.295613 -1.958538 -0.067973 6 6 0 -3.517640 -1.354435 -0.734231 7 1 0 -2.332985 0.896623 -1.368380 8 1 0 -0.811429 -0.886173 -1.231898 9 1 0 -0.204204 -1.440916 0.353170 10 1 0 -2.007758 -2.896765 -0.550163 11 1 0 -2.486875 -2.195051 0.983072 12 1 0 -3.335892 -1.280499 -1.814172 13 6 0 -4.960672 0.636758 -1.138495 14 1 0 -4.562320 0.828963 -2.139281 15 1 0 -5.778626 -0.083257 -1.236658 16 1 0 -5.387813 1.562567 -0.748718 17 6 0 -4.481838 -0.033056 1.209396 18 1 0 -4.706122 0.961911 1.603045 19 1 0 -5.420249 -0.592120 1.175900 20 1 0 -3.833486 -0.542665 1.925363 21 6 0 -1.252220 0.429483 1.880285 22 1 0 -0.177006 0.405025 2.078477 23 1 0 -1.687758 1.323806 2.317696 24 1 0 -1.658815 -0.449549 2.398831 25 6 0 -2.767792 2.431426 0.050443 26 1 0 -3.673937 2.813592 -0.421535 27 1 0 -2.893988 2.580168 1.126714 28 6 0 -1.563067 3.236474 -0.475657 29 1 0 -1.532667 3.148944 -1.565902 30 1 0 -1.716686 4.295724 -0.244671 31 6 0 0.536194 1.900305 -0.543875 32 1 0 0.224938 1.595855 -1.543262 33 6 0 -0.265374 2.773125 0.121554 34 6 0 0.117129 3.383588 1.437413 35 1 0 -0.758240 3.685305 2.017845 36 1 0 0.741339 2.733978 2.052608 37 1 0 0.697999 4.295619 1.254011 38 6 0 1.914621 1.478098 -0.126727 39 1 0 1.970860 1.319930 0.957192 40 7 0 -6.473185 -3.266772 -0.579295 41 1 0 -6.877819 -3.246964 -1.508505 42 1 0 -6.174295 -4.221503 -0.416499 43 1 0 -7.231227 -3.089681 0.069353 44 1 0 -4.383602 -2.020422 -0.608660 45 1 0 2.593346 2.322400 -0.323692 46 6 0 2.439442 0.228021 -0.847988 47 1 0 1.852594 -0.641671 -0.541329 48 1 0 2.284713 0.346627 -1.926121 49 6 0 3.904543 -0.039779 -0.585893 50 6 0 4.859551 0.735240 -1.446800 51 1 0 4.644710 1.809356 -1.412192 52 1 0 5.904066 0.602924 -1.166164 53 1 0 4.752580 0.429317 -2.491726 54 6 0 4.252595 -0.932281 0.353589 55 1 0 3.460195 -1.459008 0.881661 56 6 0 5.627780 -1.327970 0.758213 57 1 0 5.766725 -1.243588 1.837119 58 1 0 6.408565 -0.759055 0.258013 59 17 0 5.926381 -3.070333 0.370058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3416621 0.1001303 0.0837932 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2024.9725610447 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000047 0.000085 0.000158 Rot= 1.000000 -0.000007 0.000010 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97354897 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17767180D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007841 0.000087276 0.000144065 2 6 0.000235268 0.000011568 -0.000142084 3 6 0.000002942 0.000386090 -0.000163294 4 6 0.000274180 0.000212945 -0.000078265 5 6 0.000415465 0.000148902 -0.000089020 6 6 -0.000153085 -0.000284951 0.000213935 7 1 -0.000019551 0.000033229 0.000039480 8 1 -0.000004629 -0.000008436 0.000047410 9 1 -0.000063816 -0.000014449 -0.000074613 10 1 -0.000054276 0.000071908 0.000058854 11 1 -0.000024157 -0.000029896 0.000032547 12 1 -0.000048906 -0.000061856 -0.000037174 13 6 -0.000195750 -0.000434751 -0.000247312 14 1 -0.000049858 -0.000140009 0.000227114 15 1 0.000247954 0.000328298 -0.000027939 16 1 -0.000013724 0.000043521 0.000088510 17 6 0.000324183 0.000113868 0.000146292 18 1 0.000069461 -0.000138219 -0.000045781 19 1 0.000021691 -0.000036837 -0.000007721 20 1 -0.000228868 0.000107780 -0.000163761 21 6 0.000082569 0.000182633 0.000031304 22 1 0.000016375 0.000020019 -0.000018011 23 1 -0.000023349 -0.000053997 -0.000003269 24 1 0.000030636 -0.000004958 0.000024287 25 6 0.000067687 0.000036626 -0.000125846 26 1 -0.000094078 0.000060571 -0.000057042 27 1 -0.000014763 0.000007211 0.000054181 28 6 0.000051991 -0.000043510 -0.000042582 29 1 0.000000812 -0.000018615 0.000028919 30 1 0.000047954 -0.000091028 0.000035986 31 6 -0.000060988 -0.000944935 0.000075605 32 1 -0.000027098 0.000082350 -0.000071433 33 6 -0.000568182 0.000770115 0.000179524 34 6 0.000003274 -0.000254706 -0.000521809 35 1 -0.000200260 -0.000208111 0.000042253 36 1 0.000305252 -0.000126403 0.000225711 37 1 -0.000016508 0.000211988 -0.000068141 38 6 0.000274341 0.000069379 0.000628200 39 1 0.000087386 0.000047472 -0.000188121 40 7 0.000796677 0.000604025 0.000024603 41 1 -0.000257069 0.000041864 -0.000675721 42 1 0.000299332 -0.000828680 0.000134565 43 1 -0.000766797 0.000246727 0.000663054 44 1 0.000367944 0.000403206 -0.000176783 45 1 -0.000705193 -0.000831943 0.000065156 46 6 0.000222899 0.000017046 0.000737121 47 1 -0.000219725 -0.000465159 0.000233758 48 1 -0.000132193 0.000389396 -0.001278036 49 6 -0.000139171 -0.000060659 -0.000032897 50 6 0.000290110 0.001098382 0.001382233 51 1 0.000104270 -0.000320195 0.000104989 52 1 -0.000346255 -0.000076354 -0.000225446 53 1 0.000012379 -0.000416725 -0.000973076 54 6 0.000499488 0.000411558 -0.000383589 55 1 -0.000378523 -0.000314246 0.000263165 56 6 -0.000247523 0.000038397 0.000117918 57 1 0.000004698 -0.000035451 -0.000132576 58 1 -0.000223888 -0.000196340 0.000089522 59 17 0.000128808 0.000157067 -0.000088924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382233 RMS 0.000320052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt249 Step number 1 out of a maximum of 20 Point Number: 249 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13678 NET REACTION COORDINATE UP TO THIS POINT = 35.94696 # OF POINTS ALONG THE PATH = 249 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.902419 0.036279 -0.204333 2 6 0 -2.577600 0.964507 -0.301975 3 6 0 -1.507357 0.264598 0.430457 4 6 0 -1.051759 -1.001760 -0.174409 5 6 0 -2.292506 -1.956701 -0.067761 6 6 0 -3.515507 -1.353747 -0.733308 7 1 0 -2.333140 0.897858 -1.369269 8 1 0 -0.809810 -0.883802 -1.232755 9 1 0 -0.201583 -1.437923 0.351635 10 1 0 -2.004635 -2.894877 -0.549630 11 1 0 -2.483263 -2.193436 0.983561 12 1 0 -3.334057 -1.279812 -1.813406 13 6 0 -4.960531 0.635506 -1.138223 14 1 0 -4.561940 0.826589 -2.137850 15 1 0 -5.777455 -0.084957 -1.236631 16 1 0 -5.389180 1.561173 -0.748078 17 6 0 -4.480021 -0.032300 1.209786 18 1 0 -4.704656 0.962375 1.603357 19 1 0 -5.418093 -0.592029 1.176107 20 1 0 -3.832640 -0.541852 1.925648 21 6 0 -1.251742 0.431499 1.879835 22 1 0 -0.176602 0.407262 2.079490 23 1 0 -1.688423 1.325334 2.317164 24 1 0 -1.658791 -0.448248 2.397394 25 6 0 -2.768120 2.432433 0.049054 26 1 0 -3.673972 2.814819 -0.423675 27 1 0 -2.895011 2.581641 1.125190 28 6 0 -1.563099 3.237198 -0.476690 29 1 0 -1.532365 3.149210 -1.566807 30 1 0 -1.716122 4.296265 -0.245410 31 6 0 0.532757 1.894174 -0.541712 32 1 0 0.221481 1.591331 -1.541188 33 6 0 -0.266506 2.773677 0.120777 34 6 0 0.117566 3.382526 1.435605 35 1 0 -0.757081 3.684592 2.015396 36 1 0 0.741746 2.734529 2.052837 37 1 0 0.697635 4.293463 1.250424 38 6 0 1.910068 1.470107 -0.121711 39 1 0 1.962099 1.302685 0.960864 40 7 0 -6.471712 -3.266489 -0.577970 41 1 0 -6.880359 -3.243108 -1.506488 42 1 0 -6.169894 -4.222854 -0.420120 43 1 0 -7.228546 -3.094053 0.076357 44 1 0 -4.380441 -2.018255 -0.609367 45 1 0 2.587033 2.314274 -0.310055 46 6 0 2.438100 0.226190 -0.851428 47 1 0 1.851836 -0.648122 -0.554766 48 1 0 2.287776 0.360510 -1.933554 49 6 0 3.902892 -0.040338 -0.587402 50 6 0 4.860107 0.739449 -1.442611 51 1 0 4.641864 1.811571 -1.406854 52 1 0 5.902346 0.609696 -1.157089 53 1 0 4.763971 0.430896 -2.491514 54 6 0 4.251182 -0.932551 0.352026 55 1 0 3.457720 -1.461992 0.877440 56 6 0 5.625077 -1.328467 0.758892 57 1 0 5.762226 -1.245167 1.837791 58 1 0 6.405922 -0.760032 0.260378 59 17 0 5.926450 -3.070085 0.369418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3419280 0.1001759 0.0838339 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2025.4367962324 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000036 -0.000020 0.000036 Rot= 1.000000 -0.000014 0.000008 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97359013 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17770544D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130382 0.000040220 -0.000109235 2 6 -0.000013130 0.000166583 -0.000049431 3 6 0.000377900 0.000271192 -0.000113925 4 6 0.000062503 0.000269286 -0.000144815 5 6 0.000259984 0.000107523 0.000141316 6 6 0.000619666 0.000467242 -0.000168469 7 1 -0.000002018 -0.000014564 -0.000027666 8 1 -0.000009069 -0.000014465 0.000009929 9 1 0.000054178 -0.000023065 0.000042711 10 1 -0.000016616 -0.000025211 -0.000019007 11 1 0.000024331 0.000027823 -0.000079296 12 1 0.000012638 0.000009812 -0.000001138 13 6 -0.000283576 -0.000120651 0.000623364 14 1 0.000153158 0.000151906 -0.000462469 15 1 0.000053776 0.000089826 0.000030948 16 1 0.000175296 -0.000231499 -0.000152599 17 6 -0.000063785 0.000059788 0.000009628 18 1 0.000011760 -0.000013949 0.000008460 19 1 -0.000007429 0.000035747 0.000003235 20 1 0.000117466 -0.000055839 0.000091626 21 6 0.000047461 0.000022928 0.000076140 22 1 -0.000116445 0.000037383 -0.000057772 23 1 0.000003368 -0.000065003 0.000033668 24 1 0.000094235 0.000168530 -0.000053386 25 6 -0.000041520 0.000067887 -0.000122723 26 1 -0.000015418 -0.000004543 -0.000025358 27 1 -0.000001954 -0.000001123 0.000051101 28 6 0.000014110 0.000137183 -0.000134115 29 1 -0.000003183 0.000036741 -0.000015124 30 1 -0.000028979 0.000044777 -0.000006006 31 6 -0.000847983 0.000188566 0.000759354 32 1 0.000032970 -0.000136994 -0.000250404 33 6 0.000406986 -0.001085206 -0.000338074 34 6 -0.000037799 -0.000404599 -0.000192733 35 1 -0.000614418 0.000078260 0.000385292 36 1 0.000270736 -0.000222661 -0.000113408 37 1 0.000369300 0.000844204 -0.000046347 38 6 -0.000979036 -0.001372035 0.000658489 39 1 0.000062634 0.000123433 -0.000019649 40 7 -0.000171752 -0.000297933 0.000623514 41 1 -0.000005046 -0.000056970 0.000237471 42 1 -0.000158604 0.000467170 -0.000178420 43 1 0.000405738 -0.000043017 -0.000543620 44 1 -0.000433035 -0.000423062 0.000143618 45 1 0.000363432 0.000402251 -0.000091602 46 6 -0.000022048 0.000691488 -0.002305909 47 1 -0.000092770 -0.000019648 -0.000182217 48 1 0.000148553 -0.000596169 0.001881730 49 6 0.000402339 0.000304832 -0.000186101 50 6 -0.000368711 -0.000595022 -0.000773505 51 1 -0.000099848 0.000370210 -0.000197551 52 1 0.000444412 -0.000101697 0.000253065 53 1 -0.000224653 0.000493358 0.001150284 54 6 -0.000418014 -0.000303122 -0.000113513 55 1 -0.000031878 -0.000074989 0.000048270 56 6 -0.000306994 -0.000220540 0.000157367 57 1 0.000024404 -0.000005061 0.000067391 58 1 0.000259598 0.000241714 -0.000131479 59 17 0.000012396 0.000110775 -0.000080903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305909 RMS 0.000382403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt250 Step number 1 out of a maximum of 20 Point Number: 250 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14123 NET REACTION COORDINATE UP TO THIS POINT = 36.08820 # OF POINTS ALONG THE PATH = 250 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901311 0.036383 -0.204190 2 6 0 -2.577152 0.965733 -0.302657 3 6 0 -1.504921 0.267899 0.429303 4 6 0 -1.049629 -0.998913 -0.175413 5 6 0 -2.289294 -1.954793 -0.067597 6 6 0 -3.513189 -1.353254 -0.733072 7 1 0 -2.333397 0.899116 -1.370171 8 1 0 -0.808087 -0.881348 -1.233824 9 1 0 -0.198442 -1.434062 0.350208 10 1 0 -2.001108 -2.893090 -0.548960 11 1 0 -2.479299 -2.190638 0.983799 12 1 0 -3.332395 -1.279447 -1.813331 13 6 0 -4.960470 0.634255 -1.137434 14 1 0 -4.562691 0.827297 -2.138442 15 1 0 -5.776540 -0.085952 -1.235996 16 1 0 -5.388519 1.558862 -0.747316 17 6 0 -4.478681 -0.031977 1.210321 18 1 0 -4.701981 0.962474 1.604269 19 1 0 -5.416801 -0.590781 1.176815 20 1 0 -3.831184 -0.541677 1.926006 21 6 0 -1.251038 0.433662 1.879392 22 1 0 -0.176226 0.410898 2.080093 23 1 0 -1.689288 1.326283 2.317481 24 1 0 -1.657128 -0.446729 2.395790 25 6 0 -2.768913 2.433653 0.047459 26 1 0 -3.674299 2.815570 -0.427226 27 1 0 -2.897202 2.583660 1.123532 28 6 0 -1.563243 3.237987 -0.477618 29 1 0 -1.532144 3.150846 -1.567814 30 1 0 -1.714778 4.297144 -0.245527 31 6 0 0.528439 1.889328 -0.539766 32 1 0 0.218111 1.584199 -1.539630 33 6 0 -0.268261 2.770888 0.120863 34 6 0 0.118013 3.382259 1.434421 35 1 0 -0.756709 3.688755 2.014616 36 1 0 0.741555 2.732128 2.050173 37 1 0 0.703011 4.292688 1.246241 38 6 0 1.904173 1.461989 -0.117729 39 1 0 1.952631 1.285091 0.963625 40 7 0 -6.470978 -3.265936 -0.576493 41 1 0 -6.884229 -3.240895 -1.503378 42 1 0 -6.169090 -4.222396 -0.422400 43 1 0 -7.225033 -3.093637 0.080351 44 1 0 -4.377731 -2.020117 -0.607926 45 1 0 2.582082 2.310174 -0.294418 46 6 0 2.438668 0.225847 -0.856264 47 1 0 1.853118 -0.654051 -0.568785 48 1 0 2.290219 0.358851 -1.931785 49 6 0 3.903715 -0.039097 -0.587256 50 6 0 4.860590 0.742445 -1.439520 51 1 0 4.638533 1.815114 -1.404169 52 1 0 5.903127 0.616047 -1.151600 53 1 0 4.762216 0.440048 -2.484281 54 6 0 4.248949 -0.934686 0.350262 55 1 0 3.453813 -1.470175 0.870130 56 6 0 5.622751 -1.329136 0.759778 57 1 0 5.757279 -1.247302 1.839273 58 1 0 6.404276 -0.757647 0.263924 59 17 0 5.926629 -3.069679 0.369001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3422047 0.1002128 0.0838698 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2025.8912349949 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000000 -0.000003 0.000070 Rot= 1.000000 -0.000009 0.000006 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97362537 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17918979D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262128 0.000053920 -0.000048401 2 6 -0.000241114 0.000167692 -0.000124444 3 6 0.000196245 0.000243941 -0.000027168 4 6 0.000310653 0.000204934 -0.000042665 5 6 0.000299576 0.000266937 -0.000034105 6 6 0.000079885 -0.000133108 0.000064277 7 1 0.000003855 -0.000024754 0.000001590 8 1 -0.000029011 -0.000004866 -0.000044565 9 1 -0.000028063 -0.000008465 0.000000753 10 1 0.000004891 -0.000043859 -0.000019808 11 1 -0.000028083 -0.000034727 0.000060787 12 1 -0.000008100 -0.000012068 0.000041706 13 6 0.000603222 0.000003424 -0.000417583 14 1 -0.000069952 -0.000109015 0.000296941 15 1 -0.000284035 -0.000278157 0.000011213 16 1 -0.000192500 0.000396558 0.000151600 17 6 0.000351621 -0.000003137 -0.000104779 18 1 -0.000082730 0.000207172 0.000034208 19 1 -0.000233782 -0.000115763 0.000017798 20 1 0.000101179 -0.000110927 0.000057659 21 6 0.000083261 0.000115382 -0.000058007 22 1 -0.000001049 0.000024956 -0.000024618 23 1 -0.000025672 0.000016956 0.000001962 24 1 0.000012509 -0.000016959 0.000013998 25 6 -0.000253552 0.000175027 -0.000203124 26 1 0.000118579 -0.000067630 0.000112164 27 1 0.000024140 -0.000019141 -0.000088538 28 6 0.000024902 0.000029116 -0.000032256 29 1 0.000004435 -0.000005936 0.000014715 30 1 0.000002201 -0.000028856 0.000019545 31 6 -0.000135371 -0.001175269 -0.000200156 32 1 0.000026093 0.000171463 0.000213560 33 6 -0.000346262 0.000444044 0.000125562 34 6 0.000225466 0.000676492 -0.000393547 35 1 0.000303742 -0.000238550 -0.000086173 36 1 0.000140195 -0.000010319 0.000144824 37 1 -0.000624031 -0.000568163 0.000221530 38 6 -0.000054865 -0.000472050 0.000243129 39 1 -0.000008543 0.000039959 -0.000070819 40 7 -0.000238390 0.000066339 -0.000187746 41 1 0.000224305 -0.000021933 0.000488019 42 1 -0.000089303 0.000098034 0.000006801 43 1 0.000178936 -0.000077829 -0.000161448 44 1 0.000115066 0.000144279 -0.000016003 45 1 -0.000276263 -0.000390876 0.000024517 46 6 -0.000263404 -0.001475206 0.002189173 47 1 0.000519614 0.000772062 0.000124643 48 1 -0.000140537 0.000824111 -0.002333646 49 6 -0.000603348 -0.000252606 -0.000003900 50 6 -0.000052401 0.001815945 0.002379124 51 1 0.000172597 -0.000261991 0.000182458 52 1 0.000102864 -0.000140923 -0.000144044 53 1 -0.000041938 -0.000900307 -0.002155253 54 6 -0.000684415 -0.000587398 0.000067498 55 1 0.000697124 0.000607758 -0.000376477 56 6 -0.000127053 0.000063320 0.000151626 57 1 0.000018467 0.000015992 -0.000016532 58 1 -0.000142939 -0.000133019 0.000093509 59 17 0.000098956 0.000077991 -0.000141086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379124 RMS 0.000461224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt251 Step number 1 out of a maximum of 20 Point Number: 251 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14058 NET REACTION COORDINATE UP TO THIS POINT = 36.22878 # OF POINTS ALONG THE PATH = 251 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.899773 0.037027 -0.204505 2 6 0 -2.577811 0.966697 -0.303274 3 6 0 -1.503212 0.270479 0.428523 4 6 0 -1.047587 -0.996605 -0.176102 5 6 0 -2.286526 -1.953095 -0.067347 6 6 0 -3.511284 -1.352961 -0.732797 7 1 0 -2.333668 0.899892 -1.370767 8 1 0 -0.806895 -0.879071 -1.234850 9 1 0 -0.195491 -1.430591 0.349139 10 1 0 -1.997576 -2.891458 -0.548424 11 1 0 -2.475833 -2.188447 0.984326 12 1 0 -3.330332 -1.279490 -1.812919 13 6 0 -4.959857 0.634193 -1.137406 14 1 0 -4.563065 0.827455 -2.138184 15 1 0 -5.775536 -0.088878 -1.234590 16 1 0 -5.389892 1.558734 -0.746867 17 6 0 -4.477068 -0.031974 1.210370 18 1 0 -4.701875 0.962806 1.604283 19 1 0 -5.415015 -0.592118 1.177764 20 1 0 -3.827687 -0.541105 1.925682 21 6 0 -1.250580 0.435506 1.879029 22 1 0 -0.175998 0.413097 2.081195 23 1 0 -1.689670 1.328047 2.316921 24 1 0 -1.657391 -0.445005 2.394794 25 6 0 -2.769917 2.434712 0.045902 26 1 0 -3.674491 2.816342 -0.429745 27 1 0 -2.899269 2.585423 1.121595 28 6 0 -1.563205 3.238631 -0.478117 29 1 0 -1.531758 3.152679 -1.568403 30 1 0 -1.713543 4.297685 -0.244863 31 6 0 0.525218 1.882917 -0.537945 32 1 0 0.213844 1.576170 -1.536734 33 6 0 -0.269027 2.770052 0.120513 34 6 0 0.119458 3.382604 1.432666 35 1 0 -0.752442 3.686831 2.014989 36 1 0 0.745453 2.734794 2.047237 37 1 0 0.698967 4.292320 1.243853 38 6 0 1.900239 1.454548 -0.113661 39 1 0 1.943104 1.268752 0.967047 40 7 0 -6.470070 -3.265749 -0.574650 41 1 0 -6.885073 -3.239487 -1.499006 42 1 0 -6.169559 -4.222051 -0.423852 43 1 0 -7.221273 -3.093473 0.082959 44 1 0 -4.374970 -2.020884 -0.605995 45 1 0 2.577845 2.303052 -0.280836 46 6 0 2.437658 0.223632 -0.859133 47 1 0 1.852596 -0.654663 -0.580120 48 1 0 2.296022 0.375016 -1.941883 49 6 0 3.901759 -0.039851 -0.588557 50 6 0 4.860126 0.747397 -1.435373 51 1 0 4.639099 1.817764 -1.396307 52 1 0 5.901739 0.621197 -1.143725 53 1 0 4.770738 0.443429 -2.486496 54 6 0 4.246998 -0.936736 0.347769 55 1 0 3.452859 -1.469902 0.865600 56 6 0 5.620403 -1.329361 0.761174 57 1 0 5.750433 -1.249117 1.841662 58 1 0 6.403042 -0.755831 0.269303 59 17 0 5.927019 -3.069263 0.368381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3424403 0.1002531 0.0839055 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2026.2802994328 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000060 0.000077 0.000080 Rot= 1.000000 -0.000014 0.000008 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97366355 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17309819D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069278 0.000074995 0.000138861 2 6 0.000219233 0.000068242 -0.000128002 3 6 0.000186577 0.000363891 -0.000132321 4 6 0.000280177 0.000328082 -0.000110065 5 6 0.000436423 0.000213526 -0.000023632 6 6 0.000115447 -0.000142244 0.000245161 7 1 0.000003840 0.000018906 0.000008276 8 1 -0.000025472 -0.000033885 0.000039753 9 1 -0.000071262 -0.000040276 -0.000021658 10 1 -0.000059785 0.000005713 0.000029945 11 1 -0.000046096 -0.000059526 0.000020931 12 1 -0.000088411 -0.000056581 -0.000053425 13 6 -0.000460130 -0.000496321 0.000102453 14 1 0.000019811 -0.000070477 -0.000017810 15 1 0.000351040 0.000454179 -0.000037620 16 1 0.000063615 -0.000103059 -0.000027739 17 6 0.000291983 0.000020792 0.000127996 18 1 0.000056044 -0.000154592 -0.000056665 19 1 0.000091684 0.000024088 -0.000015693 20 1 -0.000228154 0.000118194 -0.000137371 21 6 0.000019858 0.000207387 0.000050151 22 1 -0.000032444 0.000009274 -0.000035446 23 1 0.000020111 -0.000076609 -0.000027424 24 1 0.000050631 0.000033753 -0.000014154 25 6 0.000018195 0.000112715 -0.000153957 26 1 -0.000046474 0.000038912 -0.000008967 27 1 0.000021982 -0.000027246 0.000023942 28 6 -0.000012951 0.000085532 -0.000066351 29 1 0.000002545 -0.000034322 0.000031109 30 1 -0.000043745 -0.000029439 0.000005399 31 6 -0.000618253 -0.000366557 0.000403262 32 1 0.000066163 0.000155722 0.000086364 33 6 0.000088542 -0.000327476 -0.000214896 34 6 -0.000254189 -0.000987087 -0.000589806 35 1 -0.000796288 0.000020728 0.000429889 36 1 0.000445674 -0.000311745 0.000252940 37 1 0.000645444 0.001177629 -0.000266209 38 6 -0.000763972 -0.001312516 0.000751552 39 1 0.000067349 0.000146277 -0.000337018 40 7 0.000899430 0.000457094 -0.000196902 41 1 -0.000283076 0.000189239 -0.000823810 42 1 0.000259558 -0.000730873 0.000327518 43 1 -0.000800924 0.000147843 0.000843974 44 1 0.000172474 0.000284293 -0.000152786 45 1 0.000183062 0.000260910 -0.000040624 46 6 0.000438920 0.002282040 -0.003456573 47 1 -0.000689947 -0.001202437 0.000005274 48 1 0.000068689 -0.000807147 0.002956918 49 6 0.000243287 0.000007473 -0.000138259 50 6 0.000404529 -0.001190135 -0.000677801 51 1 -0.000446010 0.001034229 -0.000127583 52 1 0.000108430 -0.000198859 0.000023093 53 1 -0.000151354 0.000456311 0.001362624 54 6 0.000578488 0.000563164 -0.000609229 55 1 -0.000620505 -0.000576518 0.000444461 56 6 -0.000310719 0.000002735 0.000243939 57 1 0.000039447 -0.000026676 -0.000230573 58 1 -0.000196382 -0.000197541 0.000071435 59 17 0.000157139 0.000196277 -0.000096849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456573 RMS 0.000536941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt252 Step number 1 out of a maximum of 20 Point Number: 252 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13856 NET REACTION COORDINATE UP TO THIS POINT = 36.36734 # OF POINTS ALONG THE PATH = 252 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.899115 0.037491 -0.203891 2 6 0 -2.577535 0.967482 -0.304123 3 6 0 -1.501265 0.273219 0.427569 4 6 0 -1.045720 -0.994410 -0.176730 5 6 0 -2.283807 -1.951528 -0.067163 6 6 0 -3.509486 -1.352350 -0.731794 7 1 0 -2.333943 0.900815 -1.371713 8 1 0 -0.805667 -0.877067 -1.235589 9 1 0 -0.193180 -1.427746 0.347870 10 1 0 -1.994455 -2.889610 -0.548497 11 1 0 -2.472190 -2.187663 0.984761 12 1 0 -3.329500 -1.279542 -1.812255 13 6 0 -4.960021 0.632597 -1.136969 14 1 0 -4.562933 0.825069 -2.137192 15 1 0 -5.774523 -0.089448 -1.234803 16 1 0 -5.391317 1.557155 -0.746483 17 6 0 -4.475370 -0.031531 1.210842 18 1 0 -4.700891 0.962954 1.604271 19 1 0 -5.412550 -0.593383 1.178813 20 1 0 -3.825626 -0.539776 1.925898 21 6 0 -1.250181 0.437373 1.878670 22 1 0 -0.175974 0.413057 2.083356 23 1 0 -1.689058 1.330643 2.315476 24 1 0 -1.659811 -0.442830 2.393282 25 6 0 -2.770229 2.435527 0.044547 26 1 0 -3.674375 2.817391 -0.431566 27 1 0 -2.900079 2.586461 1.119950 28 6 0 -1.563142 3.239052 -0.478828 29 1 0 -1.531306 3.153161 -1.569055 30 1 0 -1.713003 4.297882 -0.244913 31 6 0 0.521612 1.878333 -0.536308 32 1 0 0.209716 1.572655 -1.534520 33 6 0 -0.269939 2.768606 0.120199 34 6 0 0.119594 3.382032 1.431210 35 1 0 -0.752549 3.687590 2.015324 36 1 0 0.748084 2.736663 2.047196 37 1 0 0.699074 4.293912 1.236358 38 6 0 1.895082 1.447301 -0.109828 39 1 0 1.932177 1.250774 0.969424 40 7 0 -6.469656 -3.265221 -0.573409 41 1 0 -6.889045 -3.231677 -1.497707 42 1 0 -6.162760 -4.223468 -0.429467 43 1 0 -7.219985 -3.102200 0.093247 44 1 0 -4.373159 -2.017824 -0.606153 45 1 0 2.573946 2.299194 -0.263429 46 6 0 2.438417 0.225750 -0.864223 47 1 0 1.853082 -0.663475 -0.597851 48 1 0 2.296997 0.378817 -1.938886 49 6 0 3.901940 -0.039497 -0.589796 50 6 0 4.862108 0.749537 -1.431897 51 1 0 4.631665 1.822607 -1.392405 52 1 0 5.902744 0.626283 -1.135652 53 1 0 4.775284 0.448771 -2.481220 54 6 0 4.245603 -0.936961 0.346178 55 1 0 3.449593 -1.475300 0.859741 56 6 0 5.617491 -1.330298 0.762331 57 1 0 5.744583 -1.251748 1.842851 58 1 0 6.400751 -0.756991 0.273498 59 17 0 5.927064 -3.069218 0.367954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3426642 0.1002851 0.0839356 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2026.6739850537 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000039 -0.000038 0.000098 Rot= 1.000000 -0.000017 0.000009 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97370585 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16979638D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321355 0.000005488 -0.000109316 2 6 -0.000012217 0.000239849 -0.000033635 3 6 0.000253740 0.000210286 -0.000109355 4 6 0.000165648 0.000416204 -0.000160380 5 6 0.000308705 0.000080998 0.000165712 6 6 0.000619214 0.000493831 -0.000119621 7 1 0.000003095 -0.000031268 -0.000006822 8 1 -0.000018298 -0.000040207 -0.000001932 9 1 0.000051712 -0.000081147 0.000056237 10 1 -0.000075274 -0.000014655 0.000006706 11 1 -0.000026211 0.000014117 -0.000118817 12 1 0.000007504 0.000053171 0.000016928 13 6 -0.000018272 0.000429980 0.000512906 14 1 0.000118036 0.000132756 -0.000336695 15 1 -0.000302611 -0.000300229 0.000010041 16 1 0.000248472 -0.000298002 -0.000207666 17 6 0.000010820 -0.000178451 0.000101037 18 1 -0.000037902 -0.000004004 0.000036410 19 1 0.000146741 0.000159006 -0.000009645 20 1 -0.000055969 0.000038802 0.000007894 21 6 -0.000038990 0.000152793 0.000047455 22 1 -0.000126326 0.000030353 -0.000101325 23 1 0.000059460 -0.000146374 0.000041328 24 1 0.000117265 0.000205237 -0.000070348 25 6 0.000027455 0.000049096 -0.000217564 26 1 -0.000096673 0.000019241 -0.000047947 27 1 0.000005129 -0.000010881 0.000156038 28 6 0.000028390 0.000049553 -0.000080803 29 1 -0.000001888 0.000008303 -0.000000007 30 1 -0.000009581 0.000051635 -0.000010480 31 6 -0.000206002 -0.000608927 0.000377358 32 1 0.000050484 -0.000037986 -0.000322146 33 6 -0.000446222 -0.000106180 0.000238632 34 6 0.000259530 0.000572913 -0.000203352 35 1 0.000028195 -0.000170590 -0.000161096 36 1 0.000166435 -0.000030198 -0.000179039 37 1 -0.000292912 -0.000230831 0.000337246 38 6 -0.000283366 -0.000656597 0.001028378 39 1 0.000081115 0.000136095 -0.000431657 40 7 -0.000942065 -0.000901459 0.001186467 41 1 0.000210041 -0.000191503 0.000969980 42 1 -0.000564036 0.001453571 -0.000423743 43 1 0.001373234 -0.000288898 -0.001592261 44 1 -0.000427665 -0.000576267 0.000158672 45 1 -0.000393303 -0.000386058 -0.000004331 46 6 -0.001058785 -0.002756780 0.001419501 47 1 0.001073487 0.001953681 -0.000087375 48 1 0.000022687 0.000585610 -0.001805358 49 6 0.000115399 0.000196158 -0.000153674 50 6 -0.000644108 0.002301026 0.000915387 51 1 0.000729485 -0.001650062 -0.000180707 52 1 0.000069355 0.000082988 -0.000099153 53 1 -0.000069614 -0.000149886 -0.000339385 54 6 -0.000721094 -0.000602050 -0.000070725 55 1 0.000211015 0.000224589 -0.000046563 56 6 -0.000460316 -0.000297848 0.000303777 57 1 0.000086586 0.000013273 0.000056582 58 1 0.000304758 0.000265149 -0.000187478 59 17 0.000055153 0.000121583 -0.000120271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756780 RMS 0.000527509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt253 Step number 1 out of a maximum of 20 Point Number: 253 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13750 NET REACTION COORDINATE UP TO THIS POINT = 36.50483 # OF POINTS ALONG THE PATH = 253 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.897528 0.037720 -0.203971 2 6 0 -2.577161 0.968738 -0.304861 3 6 0 -1.499406 0.275969 0.426299 4 6 0 -1.043685 -0.991762 -0.177845 5 6 0 -2.280839 -1.949904 -0.067076 6 6 0 -3.507294 -1.351940 -0.731710 7 1 0 -2.334020 0.902096 -1.372628 8 1 0 -0.804237 -0.874978 -1.236866 9 1 0 -0.190258 -1.424327 0.346229 10 1 0 -1.991382 -2.888168 -0.547796 11 1 0 -2.468705 -2.185213 0.984847 12 1 0 -3.327708 -1.278624 -1.812250 13 6 0 -4.959843 0.632121 -1.136463 14 1 0 -4.563699 0.825536 -2.137860 15 1 0 -5.774170 -0.091703 -1.233245 16 1 0 -5.389936 1.555622 -0.746959 17 6 0 -4.473898 -0.031468 1.211117 18 1 0 -4.698675 0.963028 1.605074 19 1 0 -5.411184 -0.591490 1.178756 20 1 0 -3.825090 -0.539660 1.926525 21 6 0 -1.249538 0.439598 1.877776 22 1 0 -0.175458 0.413816 2.083177 23 1 0 -1.687304 1.333166 2.314871 24 1 0 -1.661032 -0.439628 2.391870 25 6 0 -2.770931 2.436643 0.043293 26 1 0 -3.674852 2.818179 -0.434341 27 1 0 -2.901964 2.587856 1.118807 28 6 0 -1.563650 3.240114 -0.479654 29 1 0 -1.531292 3.153686 -1.569828 30 1 0 -1.713306 4.299065 -0.246091 31 6 0 0.518337 1.873441 -0.533906 32 1 0 0.207592 1.567408 -1.532865 33 6 0 -0.271686 2.768227 0.120169 34 6 0 0.120553 3.382244 1.429716 35 1 0 -0.750917 3.683214 2.014605 36 1 0 0.753200 2.738084 2.041295 37 1 0 0.696054 4.295077 1.236153 38 6 0 1.890506 1.439484 -0.105513 39 1 0 1.925709 1.235257 0.971548 40 7 0 -6.468298 -3.265250 -0.571261 41 1 0 -6.889962 -3.231500 -1.492860 42 1 0 -6.162592 -4.220733 -0.429289 43 1 0 -7.215421 -3.102470 0.093153 44 1 0 -4.369999 -2.021213 -0.604669 45 1 0 2.567474 2.292055 -0.252150 46 6 0 2.437245 0.221921 -0.867931 47 1 0 1.854108 -0.662437 -0.606467 48 1 0 2.300894 0.386728 -1.945925 49 6 0 3.901507 -0.039090 -0.590085 50 6 0 4.861914 0.754295 -1.428205 51 1 0 4.640412 1.823676 -1.383011 52 1 0 5.902648 0.627666 -1.134039 53 1 0 4.773306 0.460596 -2.478151 54 6 0 4.243085 -0.939508 0.344082 55 1 0 3.445887 -1.481905 0.852395 56 6 0 5.614894 -1.330958 0.763582 57 1 0 5.739269 -1.253919 1.844590 58 1 0 6.398937 -0.754631 0.277639 59 17 0 5.927347 -3.068781 0.367434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3428867 0.1003290 0.0839717 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2027.1190559693 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000064 0.000036 0.000016 Rot= 1.000000 -0.000012 0.000006 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97377291 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16310511D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056713 0.000064936 0.000018792 2 6 -0.000147357 0.000123962 -0.000173069 3 6 0.000337243 0.000409277 -0.000071522 4 6 0.000264077 0.000210415 -0.000109701 5 6 0.000415362 0.000308283 -0.000045714 6 6 0.000022060 -0.000278720 0.000106988 7 1 0.000006048 -0.000010796 0.000022428 8 1 -0.000037066 -0.000015557 -0.000026998 9 1 -0.000007725 -0.000047027 0.000048470 10 1 -0.000033273 -0.000051124 -0.000023346 11 1 -0.000066852 -0.000027266 0.000040020 12 1 -0.000028066 -0.000055672 0.000049983 13 6 0.000326302 -0.000793840 -0.000382561 14 1 -0.000044296 -0.000126304 0.000161310 15 1 0.000125440 0.000202786 0.000005613 16 1 -0.000298694 0.000571043 0.000291273 17 6 0.000313621 0.000340282 -0.000064462 18 1 -0.000030995 0.000025053 -0.000027238 19 1 -0.000276618 -0.000184941 -0.000016792 20 1 0.000106125 -0.000147507 0.000075608 21 6 0.000148315 0.000160521 0.000030392 22 1 -0.000170694 0.000018824 -0.000054607 23 1 0.000008335 -0.000067896 -0.000002544 24 1 0.000077835 0.000037204 0.000014068 25 6 -0.000253970 0.000120719 -0.000203465 26 1 0.000081045 -0.000058193 0.000104616 27 1 0.000033127 -0.000012322 -0.000041431 28 6 0.000050125 0.000054171 -0.000098251 29 1 -0.000004818 0.000024463 0.000010457 30 1 0.000029370 0.000020665 0.000018888 31 6 -0.000807569 -0.000477789 0.000324152 32 1 0.000043248 0.000059017 -0.000006398 33 6 0.000416780 -0.000485863 -0.000265175 34 6 0.000022331 -0.000266179 -0.000660311 35 1 -0.000562777 0.000119082 0.000572838 36 1 0.000289630 -0.000328674 0.000269565 37 1 0.000123144 0.000589930 -0.000083514 38 6 -0.000611486 -0.001436918 -0.000058798 39 1 0.000001477 0.000030046 0.000090247 40 7 0.000653981 0.000938015 -0.000414570 41 1 -0.000055055 -0.000037702 -0.000404989 42 1 0.000401989 -0.001156918 0.000065273 43 1 -0.000921554 0.000314047 0.000899454 44 1 0.000234717 0.000341040 -0.000074360 45 1 0.000339725 0.000281228 -0.000052630 46 6 0.000891926 0.002342847 -0.001196648 47 1 -0.000789488 -0.001491046 0.000263784 48 1 0.000000178 -0.000247024 0.000971724 49 6 -0.000458569 -0.000080498 -0.000165454 50 6 0.000517772 -0.000497225 0.001525904 51 1 -0.000598990 0.001541924 0.000136757 52 1 0.000182913 -0.000339559 -0.000094360 53 1 -0.000080592 -0.000469837 -0.001041732 54 6 -0.000446805 -0.000451328 -0.000170802 55 1 0.000471860 0.000372625 -0.000151242 56 6 -0.000321048 -0.000037969 0.000152971 57 1 0.000052822 0.000022993 0.000028473 58 1 -0.000123384 -0.000085699 0.000020022 59 17 0.000132108 0.000121990 -0.000137383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342847 RMS 0.000438034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt254 Step number 1 out of a maximum of 20 Point Number: 254 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13731 NET REACTION COORDINATE UP TO THIS POINT = 36.64214 # OF POINTS ALONG THE PATH = 254 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.896508 0.038006 -0.203617 2 6 0 -2.577489 0.969877 -0.305602 3 6 0 -1.497437 0.279146 0.425492 4 6 0 -1.041436 -0.989347 -0.178122 5 6 0 -2.277771 -1.948116 -0.066604 6 6 0 -3.505209 -1.351720 -0.730752 7 1 0 -2.334264 0.902977 -1.373325 8 1 0 -0.802712 -0.873161 -1.237447 9 1 0 -0.187414 -1.420905 0.346105 10 1 0 -1.988093 -2.886398 -0.547570 11 1 0 -2.465745 -2.183655 0.985190 12 1 0 -3.326165 -1.279071 -1.811327 13 6 0 -4.959280 0.630699 -1.136258 14 1 0 -4.563592 0.823920 -2.137336 15 1 0 -5.772764 -0.093561 -1.232820 16 1 0 -5.391959 1.554779 -0.745835 17 6 0 -4.472698 -0.030917 1.211476 18 1 0 -4.698139 0.963546 1.605428 19 1 0 -5.410010 -0.592033 1.179133 20 1 0 -3.823421 -0.539495 1.926688 21 6 0 -1.249057 0.441876 1.877479 22 1 0 -0.175665 0.415359 2.083959 23 1 0 -1.686666 1.335233 2.314743 24 1 0 -1.661884 -0.436699 2.390899 25 6 0 -2.771795 2.437810 0.041829 26 1 0 -3.675327 2.819228 -0.435783 27 1 0 -2.902870 2.589235 1.117140 28 6 0 -1.563320 3.240464 -0.480345 29 1 0 -1.530746 3.155246 -1.570593 30 1 0 -1.710742 4.299698 -0.245859 31 6 0 0.514416 1.867492 -0.532788 32 1 0 0.203864 1.560995 -1.531695 33 6 0 -0.272370 2.765328 0.119993 34 6 0 0.121354 3.382469 1.428140 35 1 0 -0.749159 3.683550 2.017892 36 1 0 0.758260 2.740235 2.038726 37 1 0 0.693065 4.297865 1.230261 38 6 0 1.885722 1.431730 -0.102666 39 1 0 1.915006 1.217698 0.973688 40 7 0 -6.467415 -3.264680 -0.570149 41 1 0 -6.893817 -3.227298 -1.490123 42 1 0 -6.160765 -4.223684 -0.435558 43 1 0 -7.212492 -3.104392 0.100631 44 1 0 -4.367076 -2.020543 -0.603099 45 1 0 2.564669 2.287125 -0.236815 46 6 0 2.437439 0.223577 -0.871199 47 1 0 1.853530 -0.670191 -0.621741 48 1 0 2.304513 0.394616 -1.946711 49 6 0 3.900173 -0.039255 -0.591429 50 6 0 4.863164 0.757831 -1.423370 51 1 0 4.639350 1.829411 -1.371321 52 1 0 5.901816 0.626802 -1.130216 53 1 0 4.778326 0.469072 -2.478059 54 6 0 4.240641 -0.941457 0.341455 55 1 0 3.444605 -1.481510 0.848691 56 6 0 5.611716 -1.331642 0.764476 57 1 0 5.732584 -1.255725 1.846113 58 1 0 6.396088 -0.753073 0.281772 59 17 0 5.927738 -3.068483 0.366845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3431436 0.1003678 0.0840071 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2027.5156726095 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000008 0.000032 0.000106 Rot= 1.000000 -0.000015 0.000008 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97383124 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16255782D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217647 0.000132984 -0.000018383 2 6 0.000022538 0.000031554 -0.000079874 3 6 0.000205442 0.000307105 -0.000157017 4 6 0.000203278 0.000308627 -0.000063478 5 6 0.000380091 0.000140521 -0.000066342 6 6 0.000332085 0.000125214 0.000066722 7 1 -0.000022203 -0.000002935 -0.000006952 8 1 -0.000000972 -0.000018609 0.000033654 9 1 -0.000063617 -0.000019405 -0.000031772 10 1 -0.000040226 0.000035490 0.000055198 11 1 0.000012232 -0.000029494 0.000095353 12 1 -0.000034451 -0.000002077 -0.000022952 13 6 -0.000275791 0.000234174 0.000306208 14 1 0.000049746 0.000031508 -0.000101890 15 1 -0.000033466 0.000001607 -0.000009005 16 1 0.000253667 -0.000370301 -0.000210532 17 6 0.000115011 -0.000027766 0.000066498 18 1 0.000006128 -0.000059082 -0.000039813 19 1 0.000025151 0.000039102 0.000006635 20 1 -0.000036951 0.000016438 -0.000019715 21 6 0.000009012 0.000246462 -0.000097426 22 1 0.000116627 0.000006986 0.000024458 23 1 -0.000045370 0.000071660 0.000004788 24 1 0.000023187 -0.000147318 0.000056692 25 6 0.000069452 0.000080026 -0.000153790 26 1 -0.000079793 0.000043513 -0.000050081 27 1 0.000008611 -0.000000858 0.000075372 28 6 0.000056224 0.000068350 -0.000030506 29 1 0.000002875 -0.000029730 0.000007776 30 1 0.000002606 -0.000126333 0.000032548 31 6 -0.000115104 -0.000806019 0.000130315 32 1 -0.000002549 0.000115084 0.000063989 33 6 -0.000489742 0.000457928 0.000123476 34 6 -0.000113426 -0.000053859 -0.000058109 35 1 0.000232415 -0.000367746 -0.000299578 36 1 0.000050719 0.000107751 -0.000013969 37 1 -0.000046885 0.000031164 0.000053885 38 6 -0.000262865 -0.000248780 0.001168775 39 1 0.000038996 0.000182366 -0.000417856 40 7 -0.000039929 -0.000778657 0.000505109 41 1 -0.000005104 0.000078712 0.000121413 42 1 -0.000369678 0.000961322 0.000008382 43 1 0.000495146 -0.000197822 -0.000487366 44 1 -0.000111691 -0.000058684 -0.000005480 45 1 -0.000519426 -0.000502506 0.000035133 46 6 -0.000792410 -0.001777486 -0.000490247 47 1 0.000796682 0.001386844 -0.000153210 48 1 -0.000049677 0.000136182 -0.000242986 49 6 0.000361311 0.000046508 -0.000035356 50 6 -0.001180527 0.000508155 -0.000560118 51 1 0.000120930 -0.000286241 -0.000140723 52 1 0.001242623 -0.000131010 0.000487761 53 1 -0.000298274 0.000196086 0.000734022 54 6 0.000572137 0.000519454 -0.000622405 55 1 -0.000803483 -0.000607298 0.000480406 56 6 -0.000317280 0.000000942 0.000113470 57 1 0.000037561 0.000000984 -0.000070313 58 1 -0.000063118 -0.000152531 0.000025258 59 17 0.000153880 0.000151744 -0.000126051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777486 RMS 0.000347809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt255 Step number 1 out of a maximum of 20 Point Number: 255 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14072 NET REACTION COORDINATE UP TO THIS POINT = 36.78286 # OF POINTS ALONG THE PATH = 255 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.894991 0.038902 -0.203670 2 6 0 -2.577638 0.970692 -0.306540 3 6 0 -1.495069 0.281936 0.424404 4 6 0 -1.039230 -0.986961 -0.178790 5 6 0 -2.274788 -1.946049 -0.066272 6 6 0 -3.503024 -1.350984 -0.730214 7 1 0 -2.335019 0.903755 -1.374424 8 1 0 -0.800315 -0.871594 -1.237984 9 1 0 -0.185368 -1.417996 0.345612 10 1 0 -1.985356 -2.884630 -0.546007 11 1 0 -2.461387 -2.180752 0.986237 12 1 0 -3.324467 -1.278775 -1.810868 13 6 0 -4.959242 0.630018 -1.135931 14 1 0 -4.564296 0.823037 -2.137558 15 1 0 -5.772293 -0.094633 -1.231374 16 1 0 -5.391256 1.553542 -0.746414 17 6 0 -4.471413 -0.030883 1.211687 18 1 0 -4.697539 0.963299 1.605257 19 1 0 -5.408185 -0.593478 1.179686 20 1 0 -3.821271 -0.538847 1.926753 21 6 0 -1.248413 0.443927 1.877009 22 1 0 -0.175326 0.414123 2.086539 23 1 0 -1.684747 1.339062 2.312846 24 1 0 -1.665444 -0.433930 2.389514 25 6 0 -2.772168 2.438709 0.040252 26 1 0 -3.675149 2.820615 -0.438825 27 1 0 -2.904471 2.590646 1.115575 28 6 0 -1.563145 3.241391 -0.480939 29 1 0 -1.530196 3.156996 -1.571218 30 1 0 -1.710194 4.300012 -0.244858 31 6 0 0.510618 1.861576 -0.530376 32 1 0 0.199841 1.555891 -1.529244 33 6 0 -0.273448 2.765551 0.119648 34 6 0 0.121611 3.382016 1.426635 35 1 0 -0.747402 3.675194 2.018114 36 1 0 0.765194 2.745891 2.034869 37 1 0 0.685418 4.300736 1.226493 38 6 0 1.880711 1.424177 -0.098289 39 1 0 1.906738 1.202341 0.975127 40 7 0 -6.466564 -3.264759 -0.568327 41 1 0 -6.896131 -3.222509 -1.486759 42 1 0 -6.158341 -4.222038 -0.438443 43 1 0 -7.208633 -3.109074 0.105219 44 1 0 -4.364588 -2.019885 -0.601889 45 1 0 2.556447 2.279715 -0.224586 46 6 0 2.437231 0.221455 -0.876237 47 1 0 1.856313 -0.670441 -0.633026 48 1 0 2.306711 0.403078 -1.951312 49 6 0 3.900346 -0.038995 -0.592048 50 6 0 4.863094 0.761402 -1.419862 51 1 0 4.635710 1.833408 -1.365321 52 1 0 5.906463 0.634871 -1.120234 53 1 0 4.776726 0.476637 -2.472685 54 6 0 4.238962 -0.942650 0.339803 55 1 0 3.439311 -1.492565 0.839719 56 6 0 5.608970 -1.332435 0.765515 57 1 0 5.727985 -1.257787 1.847160 58 1 0 6.393486 -0.753991 0.284737 59 17 0 5.927986 -3.068226 0.366370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3433735 0.1004078 0.0840418 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2027.9667659719 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000027 0.000027 0.000068 Rot= 1.000000 -0.000019 0.000008 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97386991 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15949489D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041625 -0.000079995 0.000086256 2 6 0.000187486 0.000125609 0.000017651 3 6 0.000245678 0.000487736 -0.000245150 4 6 0.000161798 0.000254845 -0.000058703 5 6 0.000283730 0.000229346 0.000251555 6 6 0.000297283 0.000190513 0.000100588 7 1 0.000043944 0.000008950 0.000000400 8 1 -0.000006230 0.000017111 -0.000085308 9 1 0.000115363 -0.000073468 0.000035530 10 1 0.000047172 -0.000139941 -0.000085607 11 1 -0.000065477 -0.000000137 -0.000080602 12 1 -0.000017176 -0.000011569 -0.000052683 13 6 0.000205399 -0.000204269 -0.000024164 14 1 0.000014669 -0.000034661 -0.000017585 15 1 -0.000090060 -0.000058087 -0.000018549 16 1 -0.000060841 0.000201227 0.000068849 17 6 0.000188684 -0.000239490 -0.000055705 18 1 -0.000065282 0.000064360 0.000070737 19 1 0.000186592 0.000174072 -0.000028481 20 1 -0.000110610 0.000081387 -0.000063550 21 6 -0.000018122 0.000168605 0.000104603 22 1 -0.000131166 0.000042562 -0.000078337 23 1 0.000045704 -0.000205432 0.000008051 24 1 0.000143030 0.000213828 -0.000073611 25 6 -0.000144863 0.000181768 -0.000147413 26 1 0.000091078 -0.000061264 0.000079276 27 1 0.000015626 -0.000024696 -0.000073321 28 6 -0.000067391 0.000120512 -0.000068918 29 1 0.000005078 -0.000003106 0.000016252 30 1 -0.000065676 0.000078989 -0.000018068 31 6 -0.000826726 -0.000123995 0.000471513 32 1 0.000024138 0.000018585 -0.000034396 33 6 0.000227195 -0.000993944 -0.000259845 34 6 0.000416451 -0.000189694 -0.000802467 35 1 -0.000978264 0.000264942 0.000620513 36 1 0.000375991 -0.000463700 0.000108749 37 1 0.000199501 0.000642976 0.000038232 38 6 -0.000919498 -0.001796469 -0.000222386 39 1 0.000073031 -0.000105693 0.000418752 40 7 0.000013862 0.000506054 -0.000218578 41 1 0.000123548 -0.000059145 0.000261447 42 1 0.000142109 -0.000476117 -0.000016068 43 1 -0.000199205 0.000092423 0.000119443 44 1 -0.000111213 -0.000128229 -0.000002040 45 1 0.000650129 0.000771889 -0.000078963 46 6 0.000556116 0.001498202 -0.000601910 47 1 -0.000663668 -0.001066842 0.000130218 48 1 0.000040444 -0.000209460 0.000434714 49 6 -0.000385736 0.000002988 -0.000081539 50 6 0.001971815 0.001876543 0.002362234 51 1 0.000273105 -0.000959722 -0.000120504 52 1 -0.002365611 0.000058947 -0.001066237 53 1 0.000250298 -0.000373582 -0.000862061 54 6 -0.001460182 -0.001348785 0.000291682 55 1 0.001235780 0.001039908 -0.000551759 56 6 -0.000480333 -0.000338383 0.000255220 57 1 0.000044442 0.000034902 0.000121121 58 1 0.000294621 0.000265494 -0.000150430 59 17 0.000084065 0.000054605 -0.000128653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365611 RMS 0.000514972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt256 Step number 1 out of a maximum of 20 Point Number: 256 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14152 NET REACTION COORDINATE UP TO THIS POINT = 36.92439 # OF POINTS ALONG THE PATH = 256 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.894113 0.038892 -0.203390 2 6 0 -2.576689 0.971893 -0.307290 3 6 0 -1.493095 0.284961 0.423164 4 6 0 -1.037333 -0.984627 -0.179513 5 6 0 -2.271958 -1.944733 -0.065606 6 6 0 -3.501164 -1.350808 -0.729430 7 1 0 -2.334627 0.905190 -1.375370 8 1 0 -0.799450 -0.869206 -1.239242 9 1 0 -0.181717 -1.414585 0.343790 10 1 0 -1.981328 -2.883372 -0.545620 11 1 0 -2.458130 -2.179226 0.986934 12 1 0 -3.323539 -1.279061 -1.810467 13 6 0 -4.958893 0.628910 -1.135715 14 1 0 -4.564680 0.821045 -2.137561 15 1 0 -5.771699 -0.096626 -1.230416 16 1 0 -5.391128 1.552506 -0.746911 17 6 0 -4.469755 -0.030514 1.211758 18 1 0 -4.696246 0.963916 1.605894 19 1 0 -5.406617 -0.591096 1.179291 20 1 0 -3.820651 -0.538418 1.927230 21 6 0 -1.247991 0.446200 1.876380 22 1 0 -0.175578 0.414768 2.087194 23 1 0 -1.683173 1.341326 2.312245 24 1 0 -1.667065 -0.430336 2.388065 25 6 0 -2.772529 2.439761 0.039069 26 1 0 -3.675376 2.821150 -0.439756 27 1 0 -2.904584 2.591766 1.114055 28 6 0 -1.563502 3.242175 -0.481696 29 1 0 -1.530070 3.158013 -1.571985 30 1 0 -1.709983 4.300846 -0.245196 31 6 0 0.507084 1.857675 -0.528994 32 1 0 0.196000 1.552006 -1.527541 33 6 0 -0.274845 2.763287 0.119535 34 6 0 0.122282 3.381557 1.425122 35 1 0 -0.748386 3.672758 2.019578 36 1 0 0.770812 2.745795 2.030170 37 1 0 0.682604 4.303556 1.223529 38 6 0 1.875899 1.416619 -0.095372 39 1 0 1.897284 1.183419 0.978185 40 7 0 -6.465503 -3.264129 -0.566738 41 1 0 -6.897128 -3.218599 -1.483233 42 1 0 -6.154590 -4.222061 -0.441864 43 1 0 -7.206323 -3.113417 0.110536 44 1 0 -4.362218 -2.021156 -0.600544 45 1 0 2.553862 2.276442 -0.209284 46 6 0 2.436801 0.221744 -0.879649 47 1 0 1.854707 -0.676576 -0.647054 48 1 0 2.310354 0.408069 -1.952991 49 6 0 3.899183 -0.038456 -0.592525 50 6 0 4.863764 0.766219 -1.415206 51 1 0 4.646592 1.836168 -1.352767 52 1 0 5.899744 0.625676 -1.126797 53 1 0 4.775290 0.488325 -2.472077 54 6 0 4.236535 -0.945392 0.337040 55 1 0 3.439474 -1.489658 0.836611 56 6 0 5.606393 -1.333377 0.766419 57 1 0 5.721492 -1.259634 1.848985 58 1 0 6.392211 -0.751963 0.289203 59 17 0 5.928350 -3.068138 0.366070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3435999 0.1004489 0.0840768 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2028.3967854042 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000036 -0.000010 0.000045 Rot= 1.000000 -0.000010 0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97392252 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15421799D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376941 0.000109841 -0.000092372 2 6 -0.000296390 0.000126927 -0.000155407 3 6 0.000318439 0.000299792 -0.000009704 4 6 0.000394116 0.000269967 -0.000145141 5 6 0.000428998 0.000141191 -0.000067738 6 6 0.000142213 -0.000170211 0.000042096 7 1 0.000003156 -0.000035518 0.000029951 8 1 -0.000063461 -0.000052359 0.000085351 9 1 -0.000143147 0.000019446 -0.000038317 10 1 -0.000111791 0.000101618 0.000080965 11 1 -0.000041195 -0.000017665 -0.000040255 12 1 0.000017401 -0.000011254 0.000082674 13 6 0.000035599 -0.000458815 0.000031668 14 1 0.000094855 0.000004171 -0.000134903 15 1 0.000046649 0.000108098 0.000024002 16 1 -0.000102625 0.000245323 0.000104244 17 6 0.000192448 0.000530586 0.000141065 18 1 0.000092249 -0.000153526 -0.000095286 19 1 -0.000305030 -0.000264401 0.000006578 20 1 0.000046775 -0.000076355 0.000023606 21 6 0.000058965 0.000195382 -0.000201049 22 1 0.000107462 0.000028022 -0.000024348 23 1 -0.000100370 0.000089366 0.000068086 24 1 0.000020576 -0.000130982 0.000074056 25 6 -0.000004413 -0.000002076 -0.000182419 26 1 -0.000115528 0.000023220 -0.000061048 27 1 -0.000036577 -0.000003879 0.000156487 28 6 0.000106894 0.000017939 -0.000059515 29 1 -0.000004141 0.000008187 0.000019627 30 1 0.000040518 0.000007342 0.000009231 31 6 -0.000195232 -0.000972633 0.000133593 32 1 0.000041219 -0.000040023 -0.000166006 33 6 -0.000231564 0.000331164 0.000090316 34 6 -0.000113113 0.000210793 0.000007660 35 1 0.000380410 -0.000223868 -0.000064162 36 1 -0.000123761 0.000086392 -0.000020437 37 1 -0.000192666 -0.000070246 0.000101525 38 6 0.000013510 -0.000231863 0.001248797 39 1 0.000002550 0.000357091 -0.000939731 40 7 0.000076047 -0.000100750 0.000970002 41 1 -0.000210073 -0.000034283 -0.000284019 42 1 -0.000073150 0.000181984 -0.000125818 43 1 0.000288948 0.000010372 -0.000418058 44 1 0.000117728 0.000141230 -0.000005842 45 1 -0.000631293 -0.000922489 0.000113938 46 6 -0.000468370 -0.000941569 0.000056772 47 1 0.000536745 0.000853929 -0.000027302 48 1 -0.000042336 0.000232354 -0.000389810 49 6 -0.000064989 0.000109937 -0.000085845 50 6 -0.002274190 -0.001078441 -0.001108234 51 1 -0.000391307 0.001147478 0.000158323 52 1 0.002989048 -0.000280448 0.001019385 53 1 -0.000237028 0.000201591 0.000389609 54 6 0.000988553 0.001012647 -0.000901689 55 1 -0.001133886 -0.000907606 0.000639463 56 6 -0.000286858 0.000084643 0.000141272 57 1 0.000025324 -0.000008298 -0.000153737 58 1 -0.000159052 -0.000143867 0.000072574 59 17 0.000169200 0.000045403 -0.000124721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989048 RMS 0.000453030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt257 Step number 1 out of a maximum of 20 Point Number: 257 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13882 NET REACTION COORDINATE UP TO THIS POINT = 37.06321 # OF POINTS ALONG THE PATH = 257 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.892465 0.039419 -0.203394 2 6 0 -2.577442 0.972872 -0.307839 3 6 0 -1.491044 0.287997 0.422295 4 6 0 -1.035113 -0.982083 -0.180251 5 6 0 -2.268949 -1.942832 -0.065068 6 6 0 -3.498849 -1.350632 -0.728705 7 1 0 -2.334635 0.906038 -1.375853 8 1 0 -0.798596 -0.867336 -1.240279 9 1 0 -0.179021 -1.411288 0.342413 10 1 0 -1.978568 -2.881754 -0.543871 11 1 0 -2.455320 -2.176501 0.987340 12 1 0 -3.321028 -1.279273 -1.809516 13 6 0 -4.958196 0.627748 -1.135707 14 1 0 -4.564062 0.820063 -2.137796 15 1 0 -5.770295 -0.098568 -1.229868 16 1 0 -5.392312 1.551711 -0.746521 17 6 0 -4.468905 -0.029784 1.211895 18 1 0 -4.694603 0.964239 1.605760 19 1 0 -5.405897 -0.591870 1.179298 20 1 0 -3.819777 -0.538289 1.927133 21 6 0 -1.247238 0.448251 1.875874 22 1 0 -0.175054 0.414313 2.087871 23 1 0 -1.681253 1.344006 2.312048 24 1 0 -1.669117 -0.427307 2.386878 25 6 0 -2.773562 2.440748 0.037823 26 1 0 -3.675911 2.821927 -0.443024 27 1 0 -2.907657 2.593129 1.112954 28 6 0 -1.563378 3.242778 -0.482026 29 1 0 -1.529749 3.159284 -1.572309 30 1 0 -1.708536 4.301575 -0.244944 31 6 0 0.503387 1.851109 -0.527013 32 1 0 0.192661 1.544023 -1.525758 33 6 0 -0.275745 2.762349 0.119405 34 6 0 0.122834 3.382384 1.423852 35 1 0 -0.745343 3.666450 2.023727 36 1 0 0.778971 2.751076 2.024706 37 1 0 0.673977 4.308651 1.220240 38 6 0 1.871418 1.409115 -0.091215 39 1 0 1.889156 1.170135 0.978808 40 7 0 -6.464655 -3.264097 -0.565456 41 1 0 -6.901540 -3.214584 -1.480471 42 1 0 -6.154629 -4.223494 -0.447720 43 1 0 -7.201968 -3.114433 0.114786 44 1 0 -4.358841 -2.020948 -0.599021 45 1 0 2.548684 2.267646 -0.196898 46 6 0 2.436309 0.220740 -0.883059 47 1 0 1.855654 -0.678930 -0.658847 48 1 0 2.312918 0.417742 -1.956500 49 6 0 3.898319 -0.038892 -0.594135 50 6 0 4.864294 0.767498 -1.412511 51 1 0 4.648005 1.839297 -1.336270 52 1 0 5.906924 0.626237 -1.121233 53 1 0 4.773539 0.504552 -2.470564 54 6 0 4.235064 -0.945233 0.335523 55 1 0 3.435075 -1.496424 0.830428 56 6 0 5.603436 -1.333606 0.767569 57 1 0 5.715343 -1.261772 1.850441 58 1 0 6.390048 -0.750914 0.293851 59 17 0 5.928631 -3.067757 0.365349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3438363 0.1004853 0.0841105 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2028.7796915415 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000005 0.000056 0.000092 Rot= 1.000000 -0.000028 0.000013 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97398944 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15432688D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044546 0.000037260 0.000042709 2 6 0.000211958 0.000049467 -0.000135507 3 6 0.000269433 0.000343989 -0.000145036 4 6 0.000127041 0.000290563 -0.000135197 5 6 0.000401018 0.000282314 0.000027628 6 6 0.000418269 0.000271706 0.000085193 7 1 -0.000056377 0.000019555 0.000041059 8 1 -0.000008865 -0.000027190 0.000048613 9 1 0.000000690 -0.000018646 0.000024199 10 1 0.000005091 -0.000076731 -0.000048177 11 1 0.000009857 -0.000043496 0.000163900 12 1 -0.000042492 -0.000000138 -0.000079131 13 6 -0.000245272 0.000157899 0.000166297 14 1 -0.000006509 0.000015940 -0.000013329 15 1 0.000042571 0.000074471 -0.000018062 16 1 0.000249764 -0.000371673 -0.000201243 17 6 0.000093716 -0.000322447 -0.000098458 18 1 -0.000094597 0.000154540 0.000061362 19 1 0.000141728 0.000161848 0.000014485 20 1 0.000012195 0.000007998 0.000011070 21 6 0.000118626 0.000249350 -0.000051321 22 1 0.000030280 0.000048464 0.000013064 23 1 -0.000053301 0.000024095 -0.000017161 24 1 0.000034530 -0.000148045 0.000058050 25 6 -0.000209021 0.000172721 -0.000131692 26 1 0.000113973 -0.000016311 0.000083456 27 1 0.000046862 -0.000011035 -0.000133007 28 6 -0.000062752 0.000101977 -0.000032357 29 1 -0.000006743 -0.000022317 -0.000001884 30 1 -0.000010020 -0.000063821 0.000013107 31 6 -0.000605140 -0.000294416 0.000377008 32 1 0.000058645 0.000151351 0.000189161 33 6 0.000020952 -0.000288267 -0.000153153 34 6 0.000190704 -0.000324934 -0.000361977 35 1 -0.000258888 -0.000099339 0.000087535 36 1 0.000048664 -0.000011988 0.000054537 37 1 0.000101911 0.000264980 -0.000018882 38 6 -0.000639433 -0.001002216 -0.000104092 39 1 0.000019730 -0.000177492 0.000449873 40 7 0.000144461 -0.000300424 -0.000571412 41 1 0.000237086 0.000029697 0.000503332 42 1 -0.000201926 0.000405555 0.000088302 43 1 -0.000097093 -0.000073046 0.000126609 44 1 -0.000215951 -0.000146331 -0.000003141 45 1 0.000060068 0.000289151 -0.000072810 46 6 -0.000152569 0.000129751 -0.001004257 47 1 0.000090948 0.000096520 -0.000023026 48 1 -0.000026288 -0.000160312 0.000620622 49 6 0.000148253 -0.000011249 -0.000293886 50 6 0.001693917 0.001389743 0.002066803 51 1 0.000018015 -0.000159210 -0.000159363 52 1 -0.001666162 -0.000042374 -0.000631110 53 1 -0.000093685 -0.000487469 -0.000816424 54 6 -0.000974097 -0.001051507 0.000143288 55 1 0.000543165 0.000465870 -0.000179840 56 6 -0.000131582 -0.000087001 0.000237563 57 1 0.000056631 -0.000011985 -0.000049956 58 1 -0.000016011 -0.000059205 -0.000000738 59 17 0.000069475 0.000223843 -0.000113196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066803 RMS 0.000363457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt258 Step number 1 out of a maximum of 20 Point Number: 258 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13912 NET REACTION COORDINATE UP TO THIS POINT = 37.20233 # OF POINTS ALONG THE PATH = 258 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.891206 0.039904 -0.203380 2 6 0 -2.576931 0.973996 -0.308960 3 6 0 -1.488377 0.291225 0.421037 4 6 0 -1.032685 -0.979489 -0.180710 5 6 0 -2.265611 -1.940699 -0.064250 6 6 0 -3.496474 -1.350003 -0.727886 7 1 0 -2.335500 0.907176 -1.377134 8 1 0 -0.795993 -0.866250 -1.240594 9 1 0 -0.176534 -1.407728 0.342634 10 1 0 -1.975166 -2.879976 -0.542623 11 1 0 -2.450735 -2.174043 0.988950 12 1 0 -3.319651 -1.279398 -1.809060 13 6 0 -4.957960 0.626648 -1.135687 14 1 0 -4.564617 0.818365 -2.138417 15 1 0 -5.769795 -0.099234 -1.229046 16 1 0 -5.390513 1.550105 -0.747831 17 6 0 -4.467478 -0.029706 1.211994 18 1 0 -4.694101 0.964583 1.606015 19 1 0 -5.404320 -0.591156 1.179514 20 1 0 -3.818190 -0.537800 1.927375 21 6 0 -1.246368 0.450800 1.875295 22 1 0 -0.174958 0.417361 2.089447 23 1 0 -1.681509 1.346179 2.310862 24 1 0 -1.668740 -0.425035 2.385182 25 6 0 -2.774069 2.441835 0.036292 26 1 0 -3.676081 2.823493 -0.444031 27 1 0 -2.907489 2.594236 1.111150 28 6 0 -1.563554 3.243697 -0.482795 29 1 0 -1.529393 3.160820 -1.573117 30 1 0 -1.707815 4.302256 -0.244647 31 6 0 0.499119 1.845808 -0.524890 32 1 0 0.188372 1.540212 -1.523470 33 6 0 -0.277132 2.760965 0.119314 34 6 0 0.123334 3.380971 1.422475 35 1 0 -0.744795 3.660835 2.024823 36 1 0 0.784371 2.752939 2.021164 37 1 0 0.669853 4.310288 1.217304 38 6 0 1.866128 1.401399 -0.088928 39 1 0 1.880994 1.152874 0.980124 40 7 0 -6.463699 -3.263566 -0.563730 41 1 0 -6.902157 -3.211718 -1.476340 42 1 0 -6.152764 -4.221533 -0.448717 43 1 0 -7.199477 -3.117868 0.119060 44 1 0 -4.356333 -2.021475 -0.597547 45 1 0 2.540989 2.262229 -0.186512 46 6 0 2.435781 0.219685 -0.886745 47 1 0 1.858045 -0.681837 -0.668062 48 1 0 2.313119 0.420743 -1.957059 49 6 0 3.897961 -0.038426 -0.594719 50 6 0 4.865125 0.774033 -1.407065 51 1 0 4.647636 1.846185 -1.329898 52 1 0 5.903033 0.626680 -1.119832 53 1 0 4.774805 0.509270 -2.468372 54 6 0 4.231941 -0.949120 0.332517 55 1 0 3.432022 -1.501445 0.824042 56 6 0 5.600625 -1.334725 0.768231 57 1 0 5.710696 -1.263232 1.851054 58 1 0 6.386936 -0.750815 0.296135 59 17 0 5.929023 -3.067515 0.365084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3441031 0.1005309 0.0841497 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.2973703717 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000017 -0.000010 0.000059 Rot= 1.000000 -0.000002 0.000000 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97404942 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15850258D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110956 -0.000011689 0.000019639 2 6 -0.000071604 0.000080848 0.000009690 3 6 0.000211118 0.000491925 -0.000219432 4 6 0.000214423 0.000182812 0.000036654 5 6 0.000308876 0.000120867 0.000199458 6 6 0.000086979 -0.000101360 0.000103489 7 1 0.000056522 -0.000005202 -0.000028152 8 1 0.000009848 0.000039215 -0.000110724 9 1 0.000054125 -0.000043415 -0.000007340 10 1 0.000005466 -0.000005535 -0.000007428 11 1 -0.000027898 0.000032555 -0.000153265 12 1 0.000017477 -0.000001358 0.000020103 13 6 0.000507182 -0.000273844 -0.000267621 14 1 0.000011352 -0.000051581 0.000087778 15 1 -0.000194568 -0.000180951 0.000012704 16 1 -0.000219836 0.000450581 0.000177544 17 6 0.000195805 0.000242166 0.000030730 18 1 0.000043066 -0.000089366 -0.000037218 19 1 -0.000065174 -0.000079863 -0.000012754 20 1 -0.000005916 0.000006475 -0.000009415 21 6 -0.000102275 0.000213204 -0.000170842 22 1 0.000258399 0.000043971 0.000004961 23 1 -0.000090931 0.000060049 0.000054992 24 1 -0.000007638 -0.000155829 0.000087102 25 6 0.000054925 0.000054568 -0.000139462 26 1 -0.000066109 -0.000003801 -0.000053628 27 1 -0.000042631 0.000000965 0.000097155 28 6 0.000053314 0.000069586 -0.000034903 29 1 0.000004450 -0.000005481 0.000016084 30 1 -0.000009650 -0.000004055 0.000010889 31 6 -0.000591721 -0.000531385 0.000198188 32 1 -0.000041156 -0.000023701 -0.000153562 33 6 -0.000031534 -0.000242799 -0.000108325 34 6 0.000137567 0.000197139 -0.000174095 35 1 -0.000076633 -0.000035462 0.000089065 36 1 0.000026309 -0.000120999 0.000026242 37 1 -0.000114971 0.000019389 0.000046479 38 6 -0.000704937 -0.001172772 0.000717135 39 1 0.000040945 0.000171322 -0.000166680 40 7 0.000161929 0.000613462 0.000559965 41 1 -0.000261701 0.000068772 -0.000553537 42 1 0.000295752 -0.000740561 0.000068365 43 1 -0.000111923 0.000115940 0.000069567 44 1 0.000127325 0.000123523 -0.000020435 45 1 0.000368832 0.000379397 0.000067214 46 6 0.000343016 0.000191389 0.000260391 47 1 -0.000339146 -0.000521534 0.000116106 48 1 -0.000009208 0.000200928 -0.000851031 49 6 -0.000146689 0.000094020 0.000061571 50 6 -0.001732660 0.000219392 -0.001083828 51 1 0.000281213 -0.000760891 -0.000088944 52 1 0.001353979 0.000088380 0.000537019 53 1 -0.000058223 0.000481643 0.001147020 54 6 0.000057343 0.000150436 -0.000347564 55 1 0.000081086 0.000046898 -0.000057127 56 6 -0.000596669 -0.000201965 -0.000037473 57 1 -0.000005254 0.000013179 0.000126729 58 1 0.000082840 0.000101615 -0.000058311 59 17 0.000164236 -0.000001214 -0.000106932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732660 RMS 0.000317722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt259 Step number 1 out of a maximum of 20 Point Number: 259 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14232 NET REACTION COORDINATE UP TO THIS POINT = 37.34465 # OF POINTS ALONG THE PATH = 259 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.890005 0.040267 -0.203292 2 6 0 -2.576593 0.975155 -0.309823 3 6 0 -1.486205 0.294402 0.419856 4 6 0 -1.030632 -0.977290 -0.181291 5 6 0 -2.262657 -1.939245 -0.063399 6 6 0 -3.494513 -1.349823 -0.726970 7 1 0 -2.334929 0.908702 -1.378159 8 1 0 -0.795096 -0.863973 -1.241886 9 1 0 -0.172788 -1.404399 0.340997 10 1 0 -1.971569 -2.878604 -0.541469 11 1 0 -2.447452 -2.171762 0.989674 12 1 0 -3.318043 -1.279735 -1.808237 13 6 0 -4.957065 0.625444 -1.136070 14 1 0 -4.564055 0.815546 -2.138654 15 1 0 -5.768705 -0.101818 -1.228284 16 1 0 -5.391289 1.549739 -0.749001 17 6 0 -4.466082 -0.028853 1.212004 18 1 0 -4.693037 0.965300 1.605583 19 1 0 -5.402753 -0.591150 1.179731 20 1 0 -3.816538 -0.536541 1.927531 21 6 0 -1.246184 0.452666 1.874943 22 1 0 -0.174768 0.419775 2.090479 23 1 0 -1.682542 1.347374 2.310869 24 1 0 -1.668890 -0.423614 2.383560 25 6 0 -2.774231 2.442793 0.035122 26 1 0 -3.675929 2.824373 -0.446287 27 1 0 -2.908680 2.595393 1.110014 28 6 0 -1.563260 3.244543 -0.483219 29 1 0 -1.529053 3.162691 -1.573558 30 1 0 -1.706740 4.302831 -0.243590 31 6 0 0.495383 1.841438 -0.523739 32 1 0 0.184951 1.537027 -1.522886 33 6 0 -0.277945 2.759588 0.118798 34 6 0 0.123612 3.380367 1.421212 35 1 0 -0.744696 3.654824 2.026487 36 1 0 0.790487 2.755070 2.017362 37 1 0 0.662982 4.313350 1.213871 38 6 0 1.860981 1.393423 -0.083627 39 1 0 1.868741 1.133411 0.983599 40 7 0 -6.462668 -3.263229 -0.562177 41 1 0 -6.905033 -3.205522 -1.474282 42 1 0 -6.148649 -4.223524 -0.454398 43 1 0 -7.195999 -3.122007 0.125014 44 1 0 -4.353735 -2.021477 -0.595956 45 1 0 2.538991 2.258383 -0.164713 46 6 0 2.435752 0.220142 -0.890708 47 1 0 1.856198 -0.688068 -0.687018 48 1 0 2.320110 0.435818 -1.963689 49 6 0 3.897100 -0.037667 -0.594983 50 6 0 4.863081 0.775132 -1.405131 51 1 0 4.653115 1.845225 -1.320949 52 1 0 5.906717 0.628184 -1.115004 53 1 0 4.767487 0.521094 -2.463842 54 6 0 4.230827 -0.949410 0.330844 55 1 0 3.431367 -1.500965 0.820609 56 6 0 5.597908 -1.335647 0.768509 57 1 0 5.705254 -1.265401 1.851875 58 1 0 6.384723 -0.749968 0.299018 59 17 0 5.929434 -3.067447 0.364841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3443216 0.1005736 0.0841888 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.6962368359 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000030 0.000052 0.000063 Rot= 1.000000 -0.000033 0.000012 -0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97406401 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16421439D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292773 0.000080114 -0.000046080 2 6 -0.000020838 0.000046197 -0.000085977 3 6 0.000205711 0.000213185 -0.000056911 4 6 0.000408853 0.000337055 -0.000186873 5 6 0.000344763 0.000222728 -0.000070268 6 6 0.000324392 -0.000001128 0.000095915 7 1 -0.000028288 -0.000035411 0.000061460 8 1 -0.000041038 -0.000045002 0.000155073 9 1 -0.000174350 0.000035771 -0.000074061 10 1 -0.000055770 0.000035865 0.000042661 11 1 -0.000028342 -0.000045625 0.000059586 12 1 0.000014763 -0.000005334 0.000017922 13 6 -0.000274028 -0.000154997 0.000228463 14 1 0.000105871 0.000072975 -0.000219192 15 1 0.000096950 0.000133149 0.000028790 16 1 0.000111534 -0.000139008 -0.000082211 17 6 0.000086491 -0.000030139 0.000061626 18 1 -0.000008799 0.000025382 0.000015967 19 1 0.000075148 0.000039663 0.000003627 20 1 -0.000030074 0.000037715 -0.000032324 21 6 0.000055986 0.000304158 -0.000238832 22 1 0.000089583 0.000043945 0.000000250 23 1 -0.000057390 0.000038530 0.000026695 24 1 0.000010957 -0.000191762 0.000079364 25 6 -0.000149317 0.000154529 -0.000132850 26 1 0.000029973 -0.000026235 0.000023416 27 1 -0.000017548 -0.000005657 -0.000028994 28 6 -0.000027571 0.000116511 -0.000013770 29 1 -0.000000700 0.000000690 -0.000015415 30 1 -0.000006854 0.000012166 -0.000017153 31 6 0.000220473 -0.000936784 0.000184028 32 1 0.000097979 -0.000098687 -0.000039060 33 6 -0.000413660 0.000221995 0.000266910 34 6 0.000100693 -0.000081150 0.000048837 35 1 0.000142111 -0.000071644 -0.000003183 36 1 -0.000225204 0.000200356 -0.000200718 37 1 -0.000034162 -0.000003332 0.000122934 38 6 0.000179393 0.000237232 0.000808405 39 1 -0.000035200 0.000146954 -0.000604162 40 7 0.000105754 -0.000910329 -0.000110471 41 1 0.000272088 -0.000126950 0.000728586 42 1 -0.000514170 0.001198466 -0.000161290 43 1 0.000220416 -0.000103211 -0.000314551 44 1 0.000005153 -0.000001539 0.000006674 45 1 -0.001134896 -0.001570836 -0.000040237 46 6 -0.000871334 -0.000482702 -0.002043312 47 1 0.000819055 0.001521738 -0.000241736 48 1 0.000067835 -0.000545189 0.001996965 49 6 -0.000460244 -0.000285707 0.000091419 50 6 0.003379226 -0.000013028 0.002541506 51 1 -0.000665254 0.001237267 0.000205762 52 1 -0.002457527 -0.000040880 -0.001159648 53 1 0.000326119 -0.000590657 -0.001551356 54 6 0.000148234 0.000327680 -0.000504709 55 1 -0.000727967 -0.000546265 0.000356894 56 6 -0.000053007 0.000072226 0.000166897 57 1 0.000022423 0.000039655 0.000009775 58 1 0.000068988 -0.000028571 0.000020115 59 17 0.000083845 -0.000036140 -0.000181181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003379226 RMS 0.000560281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt260 Step number 1 out of a maximum of 20 Point Number: 260 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14400 NET REACTION COORDINATE UP TO THIS POINT = 37.48865 # OF POINTS ALONG THE PATH = 260 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.888344 0.040701 -0.203293 2 6 0 -2.576899 0.975748 -0.310116 3 6 0 -1.484351 0.296979 0.418977 4 6 0 -1.028629 -0.974796 -0.182383 5 6 0 -2.259813 -1.937456 -0.062596 6 6 0 -3.492093 -1.349694 -0.726085 7 1 0 -2.334925 0.909340 -1.378448 8 1 0 -0.794716 -0.861464 -1.243229 9 1 0 -0.169755 -1.401074 0.338318 10 1 0 -1.968538 -2.877239 -0.539040 11 1 0 -2.443974 -2.168564 0.990809 12 1 0 -3.315040 -1.280047 -1.807118 13 6 0 -4.956529 0.624336 -1.136040 14 1 0 -4.563535 0.814396 -2.139014 15 1 0 -5.767493 -0.104444 -1.227100 16 1 0 -5.391729 1.548627 -0.749461 17 6 0 -4.464731 -0.028319 1.212120 18 1 0 -4.691841 0.965980 1.605133 19 1 0 -5.401095 -0.591079 1.180116 20 1 0 -3.814598 -0.535160 1.927811 21 6 0 -1.245434 0.454473 1.874303 22 1 0 -0.174313 0.420991 2.091302 23 1 0 -1.682016 1.348963 2.310538 24 1 0 -1.669267 -0.421964 2.381845 25 6 0 -2.775263 2.443624 0.033763 26 1 0 -3.676237 2.824516 -0.449931 27 1 0 -2.912081 2.597158 1.108403 28 6 0 -1.563591 3.245305 -0.483680 29 1 0 -1.529042 3.164246 -1.574099 30 1 0 -1.706368 4.303525 -0.243337 31 6 0 0.492189 1.835375 -0.521452 32 1 0 0.181839 1.527430 -1.520136 33 6 0 -0.279159 2.759216 0.118644 34 6 0 0.123914 3.380861 1.419996 35 1 0 -0.742892 3.648386 2.029260 36 1 0 0.797153 2.759306 2.011162 37 1 0 0.655673 4.317487 1.212557 38 6 0 1.856650 1.386905 -0.080236 39 1 0 1.861363 1.120128 0.984251 40 7 0 -6.462051 -3.262914 -0.560913 41 1 0 -6.907954 -3.203320 -1.470120 42 1 0 -6.150317 -4.221904 -0.457148 43 1 0 -7.192641 -3.122184 0.128586 44 1 0 -4.350156 -2.021710 -0.594391 45 1 0 2.531354 2.247246 -0.156590 46 6 0 2.435202 0.219629 -0.894872 47 1 0 1.858127 -0.685738 -0.695581 48 1 0 2.319664 0.436892 -1.961934 49 6 0 3.895980 -0.038392 -0.596516 50 6 0 4.865865 0.779009 -1.400531 51 1 0 4.652496 1.852208 -1.306544 52 1 0 5.902771 0.621391 -1.120985 53 1 0 4.770194 0.532328 -2.464764 54 6 0 4.228781 -0.950416 0.328959 55 1 0 3.426165 -1.509726 0.812417 56 6 0 5.595466 -1.335762 0.770034 57 1 0 5.697704 -1.267882 1.854651 58 1 0 6.384051 -0.748000 0.305210 59 17 0 5.929558 -3.067351 0.364090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3445388 0.1006094 0.0842199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.1308949409 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000063 -0.000034 0.000051 Rot= 1.000000 -0.000007 0.000003 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97412503 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16638513D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017320 0.000000789 0.000061938 2 6 0.000178802 0.000230416 -0.000212273 3 6 0.000384692 0.000336964 -0.000080356 4 6 0.000228268 0.000316956 -0.000205073 5 6 0.000520813 0.000352725 0.000116708 6 6 0.000479938 0.000290233 0.000084496 7 1 -0.000047999 -0.000000770 0.000051095 8 1 -0.000035376 -0.000064293 0.000078183 9 1 -0.000036870 -0.000023510 0.000054081 10 1 -0.000006771 -0.000118404 -0.000080459 11 1 -0.000029246 -0.000068446 0.000128530 12 1 -0.000068757 -0.000005980 -0.000113666 13 6 -0.000349996 -0.000286420 0.000103712 14 1 -0.000033652 0.000007333 -0.000046800 15 1 0.000283096 0.000360752 -0.000031580 16 1 0.000169660 -0.000265435 -0.000109756 17 6 0.000220009 -0.000040474 0.000023497 18 1 -0.000050874 0.000036961 0.000040954 19 1 0.000075733 0.000035914 0.000013457 20 1 -0.000092529 0.000037450 -0.000047123 21 6 0.000058466 0.000197531 -0.000066214 22 1 0.000061056 0.000041966 -0.000006261 23 1 -0.000067246 0.000032175 -0.000000735 24 1 0.000037971 -0.000131659 0.000090976 25 6 -0.000266666 0.000165222 -0.000167836 26 1 0.000117606 -0.000033324 0.000100537 27 1 0.000058179 -0.000023718 -0.000138780 28 6 -0.000082220 0.000119014 -0.000039935 29 1 -0.000001976 -0.000031360 0.000022262 30 1 -0.000026789 -0.000005937 -0.000009504 31 6 -0.000961941 -0.000107854 0.000275810 32 1 0.000052415 0.000244462 0.000307354 33 6 0.000270586 -0.000733492 -0.000351824 34 6 0.000068473 -0.000235358 -0.000422261 35 1 -0.000272951 0.000042937 0.000230662 36 1 0.000101062 -0.000138097 0.000174999 37 1 0.000137457 0.000316995 -0.000052941 38 6 -0.001300381 -0.002428597 -0.000103596 39 1 0.000120866 -0.000075532 0.000003532 40 7 -0.000111478 0.000729027 0.000002826 41 1 -0.000023886 0.000073847 -0.000085523 42 1 0.000238695 -0.000732615 0.000174582 43 1 -0.000018666 -0.000009939 0.000055369 44 1 -0.000289733 -0.000188168 -0.000016328 45 1 0.000982373 0.001517942 0.000012176 46 6 0.000377628 0.000566179 0.001141787 47 1 -0.000541668 -0.001095219 0.000281050 48 1 -0.000082240 0.000523488 -0.001230141 49 6 0.000331843 0.000450177 -0.000493692 50 6 -0.003042526 0.001667470 -0.000911194 51 1 0.000722709 -0.001543303 -0.000178169 52 1 0.002269790 0.000036041 0.000983156 53 1 -0.000198223 0.000197212 0.000630942 54 6 -0.001325771 -0.001385699 0.000229490 55 1 0.001037833 0.000761620 -0.000378057 56 6 -0.000255872 -0.000044276 0.000526591 57 1 0.000106515 -0.000010954 -0.000392006 58 1 -0.000176591 -0.000171665 0.000096380 59 17 0.000089043 0.000310700 -0.000125052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042526 RMS 0.000538251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt261 Step number 1 out of a maximum of 20 Point Number: 261 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13621 NET REACTION COORDINATE UP TO THIS POINT = 37.62486 # OF POINTS ALONG THE PATH = 261 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.887416 0.040815 -0.203150 2 6 0 -2.576190 0.976775 -0.311032 3 6 0 -1.481717 0.299858 0.417919 4 6 0 -1.026381 -0.972524 -0.182934 5 6 0 -2.256605 -1.935627 -0.061790 6 6 0 -3.490024 -1.349406 -0.725268 7 1 0 -2.335403 0.910078 -1.379379 8 1 0 -0.792562 -0.860723 -1.243573 9 1 0 -0.167566 -1.397881 0.338235 10 1 0 -1.965041 -2.875855 -0.537722 11 1 0 -2.439544 -2.166413 0.992444 12 1 0 -3.314180 -1.280768 -1.806834 13 6 0 -4.956018 0.622969 -1.136189 14 1 0 -4.563612 0.812203 -2.139912 15 1 0 -5.766655 -0.103331 -1.227208 16 1 0 -5.389250 1.547020 -0.750721 17 6 0 -4.463394 -0.027730 1.212370 18 1 0 -4.691211 0.966783 1.605194 19 1 0 -5.399468 -0.590532 1.180757 20 1 0 -3.813464 -0.533886 1.928341 21 6 0 -1.244633 0.456317 1.873925 22 1 0 -0.173946 0.424533 2.092595 23 1 0 -1.683250 1.349921 2.309933 24 1 0 -1.667776 -0.420957 2.380416 25 6 0 -2.775967 2.444588 0.032202 26 1 0 -3.676415 2.825363 -0.451642 27 1 0 -2.912803 2.598456 1.106342 28 6 0 -1.563676 3.245925 -0.484241 29 1 0 -1.528413 3.165213 -1.574701 30 1 0 -1.705577 4.304145 -0.243489 31 6 0 0.488547 1.831575 -0.519865 32 1 0 0.176823 1.523741 -1.517288 33 6 0 -0.280131 2.757022 0.118854 34 6 0 0.124495 3.380507 1.418949 35 1 0 -0.741172 3.642716 2.033746 36 1 0 0.804793 2.763334 2.006500 37 1 0 0.649148 4.321894 1.208680 38 6 0 1.851662 1.378640 -0.078597 39 1 0 1.852988 1.102107 0.983630 40 7 0 -6.461626 -3.262106 -0.559578 41 1 0 -6.910331 -3.199187 -1.466931 42 1 0 -6.148930 -4.222549 -0.460764 43 1 0 -7.190199 -3.124724 0.133155 44 1 0 -4.348089 -2.022626 -0.592798 45 1 0 2.527948 2.245035 -0.141699 46 6 0 2.434419 0.219275 -0.896528 47 1 0 1.858221 -0.692510 -0.707137 48 1 0 2.321352 0.446298 -1.964124 49 6 0 3.895497 -0.037739 -0.597681 50 6 0 4.864950 0.783185 -1.397756 51 1 0 4.661541 1.852073 -1.292520 52 1 0 5.907529 0.624834 -1.112719 53 1 0 4.770987 0.546004 -2.464111 54 6 0 4.226052 -0.953788 0.325672 55 1 0 3.424911 -1.511423 0.806993 56 6 0 5.592530 -1.336780 0.771050 57 1 0 5.692548 -1.269030 1.854982 58 1 0 6.381343 -0.748512 0.308977 59 17 0 5.929992 -3.066825 0.363973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3447757 0.1006494 0.0842563 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.5340816334 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000088 0.000061 0.000118 Rot= 1.000000 -0.000023 0.000012 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97418245 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16832579D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296577 -0.000027981 -0.000044138 2 6 -0.000156069 0.000145098 -0.000026708 3 6 0.000118277 0.000375947 -0.000139899 4 6 0.000240065 0.000313048 0.000006453 5 6 0.000347406 0.000132809 0.000279215 6 6 0.000145180 -0.000166113 0.000142261 7 1 0.000041411 -0.000006540 -0.000071142 8 1 0.000011609 0.000025860 -0.000154387 9 1 0.000106165 -0.000097117 0.000077324 10 1 -0.000038280 0.000012375 -0.000021664 11 1 -0.000061739 0.000017973 -0.000214159 12 1 -0.000013319 0.000021423 0.000074046 13 6 0.000889246 0.000054592 -0.000359215 14 1 -0.000002324 -0.000022717 0.000158865 15 1 -0.000550608 -0.000565523 0.000014216 16 1 -0.000249957 0.000519944 0.000185973 17 6 0.000121175 0.000260617 0.000027320 18 1 0.000014448 -0.000095561 -0.000042469 19 1 -0.000060783 -0.000068163 -0.000001724 20 1 0.000041993 -0.000034284 0.000023289 21 6 -0.000048793 0.000246854 -0.000134483 22 1 0.000160336 0.000042402 -0.000014477 23 1 -0.000063596 0.000030023 0.000035507 24 1 0.000013884 -0.000139000 0.000081979 25 6 0.000108419 0.000032711 -0.000246481 26 1 -0.000082042 0.000026163 -0.000051669 27 1 -0.000015630 -0.000015249 0.000155240 28 6 0.000083497 -0.000018135 -0.000036165 29 1 -0.000000048 -0.000020566 0.000046866 30 1 0.000026365 -0.000027180 0.000027835 31 6 -0.000242293 -0.001197185 0.000033159 32 1 0.000007180 0.000102729 -0.000228325 33 6 -0.000530930 0.000551992 0.000285792 34 6 0.000082504 0.000402305 -0.000278356 35 1 0.000111042 -0.000104670 -0.000203243 36 1 0.000112603 -0.000145028 0.000175433 37 1 -0.000210781 -0.000330649 0.000092272 38 6 0.000110432 0.000562685 0.001283201 39 1 -0.000060019 0.000165316 0.000105974 40 7 0.000166818 -0.000213812 0.000448300 41 1 -0.000141137 0.000093857 -0.000258326 42 1 -0.000084479 0.000231775 0.000085934 43 1 0.000148185 -0.000053290 -0.000129852 44 1 0.000126137 0.000122935 -0.000034085 45 1 -0.000710201 -0.001052476 -0.000057668 46 6 -0.000289778 -0.000928554 -0.001339098 47 1 0.000370943 0.000731033 0.000014343 48 1 0.000069573 -0.000109122 -0.000007883 49 6 -0.000084094 -0.000335882 0.000041860 50 6 0.002806967 -0.001270448 0.000892275 51 1 -0.000732361 0.001625266 -0.000148476 52 1 -0.001981262 -0.000045953 -0.000724931 53 1 -0.000079784 0.000055923 0.000746488 54 6 0.000488165 0.000595401 -0.000684738 55 1 -0.000396604 -0.000280570 0.000273875 56 6 -0.000727096 -0.000313493 -0.000120666 57 1 0.000004729 -0.000015994 0.000221522 58 1 0.000089014 0.000179270 -0.000174479 59 17 0.000153657 0.000022930 -0.000087910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806967 RMS 0.000440269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt262 Step number 1 out of a maximum of 20 Point Number: 262 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13805 NET REACTION COORDINATE UP TO THIS POINT = 37.76292 # OF POINTS ALONG THE PATH = 262 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.886076 0.041204 -0.203187 2 6 0 -2.576354 0.977675 -0.311885 3 6 0 -1.480365 0.302582 0.416923 4 6 0 -1.024487 -0.970516 -0.183194 5 6 0 -2.254004 -1.934383 -0.060820 6 6 0 -3.488257 -1.349412 -0.724271 7 1 0 -2.335236 0.911127 -1.380395 8 1 0 -0.791753 -0.859215 -1.244561 9 1 0 -0.164269 -1.394648 0.337737 10 1 0 -1.962018 -2.874609 -0.536848 11 1 0 -2.437321 -2.164773 0.992921 12 1 0 -3.312860 -1.281180 -1.805858 13 6 0 -4.955222 0.622077 -1.136677 14 1 0 -4.563061 0.810237 -2.140302 15 1 0 -5.765790 -0.107584 -1.226143 16 1 0 -5.390776 1.546911 -0.751932 17 6 0 -4.462430 -0.026934 1.212342 18 1 0 -4.691339 0.967513 1.604419 19 1 0 -5.397960 -0.591174 1.181130 20 1 0 -3.811767 -0.531953 1.928698 21 6 0 -1.244371 0.458128 1.873517 22 1 0 -0.173478 0.428356 2.092674 23 1 0 -1.685081 1.350498 2.310218 24 1 0 -1.666101 -0.420278 2.379089 25 6 0 -2.776144 2.445348 0.030961 26 1 0 -3.676194 2.826326 -0.454016 27 1 0 -2.914159 2.599215 1.105240 28 6 0 -1.563575 3.246695 -0.484769 29 1 0 -1.528176 3.166161 -1.575093 30 1 0 -1.705109 4.304708 -0.243183 31 6 0 0.485257 1.826389 -0.518297 32 1 0 0.175039 1.522279 -1.517045 33 6 0 -0.281071 2.757248 0.118213 34 6 0 0.124861 3.380091 1.417471 35 1 0 -0.740834 3.635717 2.034393 36 1 0 0.810565 2.765669 2.003625 37 1 0 0.641463 4.324489 1.206671 38 6 0 1.847454 1.372555 -0.072560 39 1 0 1.842103 1.084876 0.988221 40 7 0 -6.460891 -3.262167 -0.557819 41 1 0 -6.912200 -3.194465 -1.464436 42 1 0 -6.147249 -4.222438 -0.463533 43 1 0 -7.187126 -3.127963 0.137351 44 1 0 -4.345634 -2.023012 -0.591003 45 1 0 2.522084 2.236442 -0.126173 46 6 0 2.434904 0.218766 -0.902456 47 1 0 1.859119 -0.693359 -0.722947 48 1 0 2.327519 0.458958 -1.970881 49 6 0 3.895472 -0.038018 -0.598313 50 6 0 4.866533 0.785999 -1.393431 51 1 0 4.656645 1.860195 -1.284213 52 1 0 5.904159 0.620556 -1.118764 53 1 0 4.761716 0.557494 -2.456434 54 6 0 4.224735 -0.954205 0.324384 55 1 0 3.422836 -1.513865 0.802964 56 6 0 5.589744 -1.337745 0.770967 57 1 0 5.688160 -1.271333 1.855223 58 1 0 6.377985 -0.747096 0.310299 59 17 0 5.930107 -3.066922 0.363567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3449355 0.1006843 0.0842854 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.8583318100 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000110 0.000047 0.000007 Rot= 1.000000 -0.000026 0.000002 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97421278 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17041772D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103171 0.000113557 0.000008798 2 6 0.000052822 0.000117164 -0.000162691 3 6 0.000461751 0.000223802 -0.000081495 4 6 0.000325084 0.000303903 -0.000097968 5 6 0.000426561 0.000178013 -0.000115521 6 6 0.000309992 -0.000018487 0.000117346 7 1 -0.000014937 -0.000018033 0.000038409 8 1 -0.000007945 -0.000019057 0.000124817 9 1 -0.000170647 0.000010603 -0.000074239 10 1 -0.000080495 0.000071099 0.000060002 11 1 -0.000011456 -0.000053676 0.000101282 12 1 -0.000003190 -0.000006075 0.000015279 13 6 -0.000451877 -0.000428245 0.000109475 14 1 0.000015986 0.000024701 -0.000061975 15 1 0.000348677 0.000442701 0.000008521 16 1 0.000133815 -0.000244784 -0.000087546 17 6 0.000134119 0.000057485 0.000048786 18 1 -0.000008628 -0.000045134 -0.000014358 19 1 0.000087502 0.000039732 -0.000015240 20 1 -0.000032979 0.000022283 -0.000025388 21 6 0.000008826 0.000292448 -0.000137420 22 1 -0.000010570 0.000039823 -0.000020245 23 1 -0.000020396 -0.000010725 0.000004173 24 1 0.000026976 -0.000143212 0.000082406 25 6 -0.000208460 0.000136885 -0.000135547 26 1 0.000030964 -0.000018961 0.000047359 27 1 0.000023212 -0.000003182 -0.000034655 28 6 -0.000021396 0.000176778 -0.000059190 29 1 -0.000001062 0.000015989 -0.000046097 30 1 -0.000025330 0.000015820 -0.000018607 31 6 -0.000523672 0.000072863 0.000849444 32 1 0.000038823 -0.000211918 -0.000266266 33 6 0.000240390 -0.000736032 -0.000111417 34 6 0.000082608 -0.000449768 0.000324635 35 1 -0.000051777 0.000053620 0.000029974 36 1 -0.000311988 0.000279844 -0.000359959 37 1 0.000222515 0.000250819 0.000025540 38 6 -0.001107825 -0.002664567 0.000337097 39 1 0.000132305 0.000304200 -0.000885844 40 7 0.000069417 0.000118905 -0.000342992 41 1 0.000196773 -0.000078557 0.000412361 42 1 -0.000043770 -0.000005496 -0.000023953 43 1 -0.000134189 0.000023556 0.000099025 44 1 0.000036097 0.000077535 -0.000021698 45 1 0.000484178 0.000590769 0.000040693 46 6 0.000065986 0.001649502 -0.001499362 47 1 -0.000121150 -0.000084407 -0.000084791 48 1 0.000033952 -0.000647013 0.001996269 49 6 -0.000221446 0.000280698 -0.000288455 50 6 -0.003026345 0.003303584 0.001721586 51 1 0.000984637 -0.002474657 -0.000018617 52 1 0.001855215 0.000073452 0.000624366 53 1 0.000089648 -0.000565312 -0.002046500 54 6 -0.000248637 -0.000306416 -0.000303011 55 1 -0.000264553 -0.000185396 0.000145837 56 6 -0.000185667 0.000016333 0.000115531 57 1 0.000060049 0.000048937 0.000153387 58 1 0.000121719 -0.000032928 -0.000007673 59 17 0.000106616 0.000024635 -0.000193683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303584 RMS 0.000598801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt263 Step number 1 out of a maximum of 20 Point Number: 263 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13883 NET REACTION COORDINATE UP TO THIS POINT = 37.90175 # OF POINTS ALONG THE PATH = 263 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.884524 0.041745 -0.203073 2 6 0 -2.576246 0.978515 -0.312722 3 6 0 -1.477835 0.305159 0.415942 4 6 0 -1.022108 -0.968289 -0.183727 5 6 0 -2.250948 -1.932575 -0.060095 6 6 0 -3.485693 -1.348986 -0.723339 7 1 0 -2.335184 0.912218 -1.381363 8 1 0 -0.789584 -0.857391 -1.245049 9 1 0 -0.161495 -1.391544 0.336871 10 1 0 -1.959039 -2.873045 -0.534800 11 1 0 -2.433424 -2.161971 0.994103 12 1 0 -3.310038 -1.281014 -1.804744 13 6 0 -4.954575 0.620556 -1.136815 14 1 0 -4.562246 0.807784 -2.140430 15 1 0 -5.764391 -0.109161 -1.225484 16 1 0 -5.390645 1.545495 -0.753047 17 6 0 -4.460860 -0.026123 1.212465 18 1 0 -4.690942 0.968355 1.603212 19 1 0 -5.395499 -0.592040 1.181750 20 1 0 -3.809132 -0.529234 1.929277 21 6 0 -1.243915 0.460162 1.872992 22 1 0 -0.173600 0.434742 2.093062 23 1 0 -1.688285 1.350280 2.310178 24 1 0 -1.662240 -0.420001 2.377564 25 6 0 -2.776693 2.446241 0.029585 26 1 0 -3.676224 2.827239 -0.456380 27 1 0 -2.915454 2.600464 1.103648 28 6 0 -1.563409 3.247405 -0.485416 29 1 0 -1.527638 3.167755 -1.575864 30 1 0 -1.704070 4.305396 -0.243091 31 6 0 0.481954 1.822172 -0.516693 32 1 0 0.172201 1.515149 -1.515814 33 6 0 -0.281887 2.755575 0.118188 34 6 0 0.125083 3.379300 1.416710 35 1 0 -0.740501 3.630104 2.035821 36 1 0 0.815910 2.768236 1.998083 37 1 0 0.636656 4.326874 1.204669 38 6 0 1.842315 1.364026 -0.070010 39 1 0 1.832860 1.068590 0.986746 40 7 0 -6.460207 -3.261551 -0.556468 41 1 0 -6.913783 -3.191245 -1.460901 42 1 0 -6.146496 -4.222167 -0.466004 43 1 0 -7.184527 -3.130018 0.141513 44 1 0 -4.342305 -2.022471 -0.589669 45 1 0 2.518371 2.230345 -0.110319 46 6 0 2.434546 0.220251 -0.905429 47 1 0 1.859521 -0.695101 -0.735080 48 1 0 2.328404 0.459414 -1.966772 49 6 0 3.893911 -0.036973 -0.599193 50 6 0 4.864424 0.789698 -1.390025 51 1 0 4.665825 1.857445 -1.274493 52 1 0 5.905852 0.623669 -1.108888 53 1 0 4.768838 0.562283 -2.460905 54 6 0 4.222575 -0.955531 0.321932 55 1 0 3.418573 -1.520764 0.794997 56 6 0 5.587122 -1.338343 0.771969 57 1 0 5.680979 -1.273943 1.857495 58 1 0 6.376542 -0.745597 0.315058 59 17 0 5.930415 -3.066925 0.363086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3451880 0.1007316 0.0843274 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.3820152778 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000101 -0.000071 0.000099 Rot= 1.000000 -0.000008 0.000013 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97426512 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16576354D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092670 0.000000032 -0.000004271 2 6 0.000274777 0.000128889 -0.000132478 3 6 0.000092054 0.000471213 -0.000180558 4 6 0.000333973 0.000298313 -0.000101665 5 6 0.000450843 0.000331991 0.000194914 6 6 0.000458543 0.000254903 0.000118375 7 1 -0.000027349 -0.000027533 0.000078848 8 1 -0.000028894 -0.000032638 0.000025627 9 1 -0.000054616 -0.000059611 0.000000145 10 1 0.000009494 -0.000125762 -0.000086529 11 1 -0.000036566 -0.000044856 0.000054573 12 1 -0.000041571 -0.000012822 -0.000101662 13 6 -0.000158202 -0.000197106 0.000163242 14 1 -0.000008132 0.000066572 -0.000153472 15 1 0.000100305 0.000166039 -0.000014110 16 1 0.000136454 -0.000193432 -0.000083006 17 6 0.000201822 -0.000080838 0.000022618 18 1 -0.000082651 0.000053334 0.000067202 19 1 0.000138056 0.000093599 0.000004885 20 1 -0.000074715 0.000026826 -0.000038477 21 6 -0.000109794 0.000316340 -0.000224816 22 1 0.000321240 0.000002466 0.000059464 23 1 -0.000083709 0.000099660 0.000018601 24 1 -0.000056329 -0.000298522 0.000150716 25 6 -0.000113328 0.000169179 -0.000248243 26 1 0.000028756 -0.000039113 0.000064011 27 1 0.000011348 0.000006172 0.000006130 28 6 -0.000010264 0.000093531 -0.000020720 29 1 0.000007424 -0.000019748 0.000018912 30 1 -0.000000317 -0.000029195 0.000009205 31 6 -0.000337979 -0.000935741 -0.000196487 32 1 0.000057973 0.000243071 0.000353360 33 6 -0.000206362 -0.000098132 -0.000068629 34 6 -0.000079684 0.000141393 -0.000382105 35 1 0.000070400 0.000050820 0.000114813 36 1 0.000045361 -0.000137994 0.000225416 37 1 -0.000033860 -0.000049485 0.000066786 38 6 -0.000286063 -0.000085232 0.000146593 39 1 0.000057143 -0.000156347 0.000271355 40 7 0.000212816 0.000018800 0.000404982 41 1 -0.000115154 -0.000003115 -0.000178186 42 1 0.000012522 -0.000006940 -0.000036221 43 1 -0.000019626 0.000053413 -0.000045224 44 1 -0.000220354 -0.000187093 -0.000008258 45 1 -0.000391752 -0.000380487 -0.000121131 46 6 -0.000345140 -0.001457881 0.001805715 47 1 0.000161327 0.000173084 0.000318283 48 1 -0.000154596 0.001039463 -0.002356698 49 6 -0.000235672 -0.000088472 0.000031624 50 6 0.002849334 -0.002091104 -0.001206515 51 1 -0.000938009 0.002218171 -0.000062042 52 1 -0.001332272 -0.000022201 -0.000518001 53 1 0.000042802 0.000490076 0.002218898 54 6 -0.001114431 -0.000858917 -0.000196742 55 1 0.000759192 0.000627851 -0.000269912 56 6 -0.000320709 0.000026142 0.000435546 57 1 0.000093743 0.000051508 -0.000340591 58 1 -0.000093679 -0.000210412 0.000112765 59 17 0.000091403 0.000217880 -0.000186856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849334 RMS 0.000518207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt264 Step number 1 out of a maximum of 20 Point Number: 264 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13662 NET REACTION COORDINATE UP TO THIS POINT = 38.03837 # OF POINTS ALONG THE PATH = 264 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.883594 0.041783 -0.203109 2 6 0 -2.575308 0.979616 -0.313599 3 6 0 -1.476166 0.307900 0.414985 4 6 0 -1.020143 -0.966112 -0.184158 5 6 0 -2.248068 -1.930979 -0.059179 6 6 0 -3.483632 -1.348824 -0.722462 7 1 0 -2.335222 0.912784 -1.382208 8 1 0 -0.787699 -0.856133 -1.245466 9 1 0 -0.159491 -1.388944 0.336491 10 1 0 -1.955849 -2.871788 -0.533591 11 1 0 -2.429525 -2.160070 0.995583 12 1 0 -3.308834 -1.281945 -1.804228 13 6 0 -4.954244 0.619141 -1.136877 14 1 0 -4.562989 0.806046 -2.141817 15 1 0 -5.763954 -0.108513 -1.224866 16 1 0 -5.388322 1.543908 -0.754332 17 6 0 -4.459429 -0.025571 1.212646 18 1 0 -4.692002 0.969195 1.602635 19 1 0 -5.393052 -0.592402 1.182559 20 1 0 -3.807091 -0.526513 1.930172 21 6 0 -1.244025 0.461675 1.872766 22 1 0 -0.173410 0.442078 2.093608 23 1 0 -1.693446 1.348992 2.310781 24 1 0 -1.657538 -0.421560 2.376050 25 6 0 -2.777170 2.447271 0.028145 26 1 0 -3.676631 2.827956 -0.457745 27 1 0 -2.915860 2.601881 1.102088 28 6 0 -1.563452 3.248264 -0.486027 29 1 0 -1.527058 3.169774 -1.576586 30 1 0 -1.702840 4.306131 -0.242516 31 6 0 0.478587 1.817413 -0.515015 32 1 0 0.167905 1.510460 -1.513253 33 6 0 -0.282989 2.754131 0.118096 34 6 0 0.125497 3.379564 1.415537 35 1 0 -0.738412 3.627729 2.039104 36 1 0 0.820836 2.770393 1.994169 37 1 0 0.633249 4.329668 1.202170 38 6 0 1.837804 1.356787 -0.067300 39 1 0 1.823583 1.049231 0.987426 40 7 0 -6.459629 -3.260967 -0.555030 41 1 0 -6.916766 -3.189154 -1.457608 42 1 0 -6.145982 -4.221607 -0.467459 43 1 0 -7.181788 -3.130413 0.145335 44 1 0 -4.339933 -2.023684 -0.588293 45 1 0 2.512656 2.222575 -0.096975 46 6 0 2.433413 0.219241 -0.907888 47 1 0 1.859596 -0.697969 -0.747492 48 1 0 2.331278 0.477308 -1.973247 49 6 0 3.893361 -0.037141 -0.600432 50 6 0 4.868048 0.792805 -1.386070 51 1 0 4.659623 1.864979 -1.268442 52 1 0 5.906224 0.625995 -1.105030 53 1 0 4.769892 0.570807 -2.453023 54 6 0 4.219764 -0.958374 0.318758 55 1 0 3.416912 -1.522209 0.789764 56 6 0 5.584046 -1.338845 0.773032 57 1 0 5.674817 -1.274798 1.858350 58 1 0 6.374716 -0.745990 0.319701 59 17 0 5.930683 -3.066254 0.362502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3454043 0.1007665 0.0843588 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.7239116886 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000032 0.000099 0.000090 Rot= 1.000000 -0.000022 0.000007 -0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97432820 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16229538D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332785 0.000021682 -0.000034830 2 6 -0.000303958 0.000102027 -0.000115671 3 6 0.000320995 0.000323746 -0.000056711 4 6 0.000262062 0.000301407 -0.000041457 5 6 0.000432452 0.000157172 0.000212151 6 6 0.000159394 -0.000144334 0.000128800 7 1 0.000034705 -0.000002696 -0.000041095 8 1 -0.000033963 -0.000006358 -0.000051887 9 1 0.000049280 -0.000040428 0.000057925 10 1 -0.000028498 0.000001823 -0.000010658 11 1 -0.000063333 0.000010178 -0.000151577 12 1 0.000005127 0.000027633 0.000006616 13 6 0.000993907 0.000061415 -0.000568125 14 1 -0.000061805 -0.000086251 0.000314068 15 1 -0.000550518 -0.000577339 0.000001635 16 1 -0.000283375 0.000573255 0.000252305 17 6 0.000158908 0.000427850 0.000096501 18 1 0.000068608 -0.000203356 -0.000073317 19 1 -0.000071183 -0.000114120 -0.000007732 20 1 -0.000002673 -0.000026989 -0.000010041 21 6 -0.000014888 0.000313039 -0.000159574 22 1 0.000116320 -0.000005720 0.000015779 23 1 -0.000036891 0.000046782 0.000012402 24 1 -0.000039609 -0.000214281 0.000108940 25 6 0.000062777 0.000091139 -0.000190874 26 1 -0.000043818 -0.000002988 -0.000037969 27 1 -0.000017574 -0.000023650 0.000060168 28 6 0.000092273 0.000081830 -0.000073718 29 1 -0.000014518 -0.000045557 0.000053887 30 1 -0.000020047 -0.000044528 0.000010162 31 6 -0.000411226 -0.000864687 0.000078480 32 1 0.000037323 0.000112132 -0.000002468 33 6 -0.000243132 0.000295263 0.000123844 34 6 0.000156541 0.000236933 -0.000121233 35 1 0.000266102 -0.000093087 -0.000241186 36 1 -0.000099316 0.000028971 0.000133199 37 1 -0.000224821 -0.000439447 0.000067810 38 6 -0.000984158 -0.001318948 0.001640961 39 1 0.000037335 0.000446168 -0.000330773 40 7 0.000058560 0.000239104 0.000293955 41 1 -0.000043354 0.000004180 -0.000188764 42 1 0.000077910 -0.000218136 0.000007912 43 1 0.000000921 0.000034044 0.000034997 44 1 0.000074525 0.000109159 -0.000014792 45 1 0.000193208 0.000197316 -0.000067387 46 6 0.000303274 0.001083255 -0.003455845 47 1 -0.000036510 0.000054317 -0.000073906 48 1 0.000138869 -0.001052353 0.002166441 49 6 0.000152733 0.000036409 -0.000014769 50 6 -0.001576230 0.002001839 0.001452664 51 1 0.000582727 -0.001633372 -0.000197241 52 1 0.000360701 0.000111888 0.000082278 53 1 0.000152009 -0.000214304 -0.000769662 54 6 0.000451925 0.000341750 -0.000510110 55 1 -0.000428520 -0.000358210 0.000307798 56 6 -0.000687662 -0.000307407 0.000094416 57 1 0.000039183 -0.000030918 0.000005794 58 1 0.000009168 0.000116294 -0.000113084 59 17 0.000138973 0.000079466 -0.000095433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003455845 RMS 0.000503539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt265 Step number 1 out of a maximum of 20 Point Number: 265 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13700 NET REACTION COORDINATE UP TO THIS POINT = 38.17537 # OF POINTS ALONG THE PATH = 265 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.881553 0.042373 -0.203177 2 6 0 -2.575392 0.980457 -0.314700 3 6 0 -1.474069 0.310679 0.414016 4 6 0 -1.017560 -0.963872 -0.184401 5 6 0 -2.244695 -1.929485 -0.058147 6 6 0 -3.481316 -1.348808 -0.721426 7 1 0 -2.334722 0.913750 -1.383365 8 1 0 -0.786240 -0.854674 -1.246302 9 1 0 -0.155801 -1.385531 0.336234 10 1 0 -1.952146 -2.870400 -0.532310 11 1 0 -2.426549 -2.158027 0.996189 12 1 0 -3.307324 -1.282739 -1.803430 13 6 0 -4.952879 0.618150 -1.137505 14 1 0 -4.561886 0.803508 -2.141678 15 1 0 -5.762375 -0.113596 -1.223875 16 1 0 -5.389794 1.543523 -0.754914 17 6 0 -4.457981 -0.024710 1.212640 18 1 0 -4.691721 0.969588 1.601920 19 1 0 -5.390663 -0.593844 1.182871 20 1 0 -3.805109 -0.524506 1.930395 21 6 0 -1.243727 0.463388 1.872371 22 1 0 -0.173206 0.450190 2.093724 23 1 0 -1.698527 1.347267 2.311575 24 1 0 -1.651706 -0.423231 2.374044 25 6 0 -2.777252 2.448081 0.026703 26 1 0 -3.676598 2.828675 -0.459945 27 1 0 -2.916778 2.602553 1.100773 28 6 0 -1.563291 3.249412 -0.486569 29 1 0 -1.526624 3.171013 -1.576983 30 1 0 -1.703007 4.306897 -0.242285 31 6 0 0.474351 1.811503 -0.513100 32 1 0 0.164462 1.508181 -1.511917 33 6 0 -0.283945 2.754300 0.117857 34 6 0 0.125805 3.378551 1.414629 35 1 0 -0.737791 3.623704 2.038660 36 1 0 0.822957 2.770977 1.994222 37 1 0 0.629101 4.329145 1.201453 38 6 0 1.831980 1.349327 -0.062415 39 1 0 1.813418 1.034481 0.988540 40 7 0 -6.459071 -3.260497 -0.553462 41 1 0 -6.919417 -3.185694 -1.455055 42 1 0 -6.147154 -4.222722 -0.470108 43 1 0 -7.178327 -3.128760 0.149374 44 1 0 -4.336926 -2.024168 -0.585941 45 1 0 2.505326 2.216938 -0.081480 46 6 0 2.434259 0.220045 -0.913936 47 1 0 1.862058 -0.699744 -0.761584 48 1 0 2.334101 0.478738 -1.972803 49 6 0 3.892992 -0.036236 -0.600886 50 6 0 4.866517 0.796559 -1.382441 51 1 0 4.660209 1.865297 -1.265615 52 1 0 5.905684 0.632370 -1.098985 53 1 0 4.774102 0.573677 -2.451647 54 6 0 4.218144 -0.958717 0.317292 55 1 0 3.414247 -1.524625 0.785781 56 6 0 5.580949 -1.340209 0.772705 57 1 0 5.671997 -1.276368 1.857372 58 1 0 6.370439 -0.746141 0.319457 59 17 0 5.930787 -3.066555 0.362374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3455943 0.1008127 0.0843985 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.1807873658 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000001 -0.000039 0.000055 Rot= 1.000000 -0.000015 0.000005 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97439641 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13582132D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021290 0.000073495 0.000015942 2 6 0.000158190 0.000061697 -0.000078443 3 6 0.000448905 0.000433463 -0.000202424 4 6 0.000318401 0.000199301 -0.000079234 5 6 0.000412325 0.000227340 -0.000151136 6 6 0.000304998 -0.000048874 0.000118558 7 1 -0.000015880 -0.000000420 0.000033705 8 1 -0.000014299 -0.000026049 0.000132373 9 1 -0.000146930 0.000042709 -0.000089500 10 1 -0.000042853 0.000025385 0.000033725 11 1 -0.000017250 -0.000050769 0.000145627 12 1 0.000012892 0.000006846 0.000034732 13 6 -0.000746482 -0.000587978 0.000438655 14 1 0.000076564 0.000113560 -0.000310352 15 1 0.000507456 0.000618977 0.000008093 16 1 0.000180627 -0.000354903 -0.000180406 17 6 0.000140980 -0.000014378 -0.000071186 18 1 -0.000037533 0.000026878 0.000018803 19 1 0.000104627 0.000102106 -0.000033945 20 1 0.000060560 -0.000013352 0.000038429 21 6 -0.000067476 0.000221697 -0.000160929 22 1 0.000172226 -0.000039188 0.000042830 23 1 -0.000067891 0.000113033 0.000038960 24 1 -0.000063769 -0.000190425 0.000132055 25 6 -0.000204772 0.000112500 -0.000103954 26 1 0.000073917 -0.000008472 0.000035745 27 1 -0.000000412 -0.000008105 -0.000076933 28 6 -0.000002845 0.000117172 -0.000057509 29 1 0.000007369 -0.000000286 -0.000031017 30 1 -0.000008533 0.000051666 -0.000005183 31 6 -0.000919830 0.000371372 0.000879124 32 1 -0.000036279 -0.000214834 -0.000340021 33 6 0.000310918 -0.000989735 -0.000314173 34 6 0.000079794 -0.000718961 0.000446301 35 1 -0.000108787 0.000090161 0.000057486 36 1 -0.000358465 0.000248387 -0.000372641 37 1 0.000359140 0.000457889 -0.000109449 38 6 -0.000441138 -0.001319654 -0.000580502 39 1 0.000119671 -0.000191053 0.000386789 40 7 0.000101048 -0.000143318 -0.000574940 41 1 0.000247849 0.000011518 0.000420069 42 1 -0.000164214 0.000303097 0.000133284 43 1 -0.000091956 -0.000108289 0.000174328 44 1 0.000054131 0.000116328 -0.000033540 45 1 0.000124013 0.000052354 -0.000119224 46 6 -0.000244448 -0.000217074 0.001650593 47 1 -0.000040122 0.000034317 0.000176765 48 1 -0.000047974 0.000629131 -0.001358436 49 6 -0.000264711 0.000190495 -0.000166036 50 6 0.000827033 -0.000337506 -0.000056749 51 1 -0.000344165 0.000653819 0.000042876 52 1 -0.000283774 -0.000005549 -0.000062603 53 1 0.000091583 0.000090973 0.000374060 54 6 -0.000422860 -0.000259951 -0.000297887 55 1 -0.000146553 -0.000069873 0.000031086 56 6 -0.000234407 -0.000036468 -0.000162844 57 1 -0.000006132 0.000024718 0.000432323 58 1 0.000266009 0.000148924 -0.000104362 59 17 0.000010227 -0.000015846 -0.000187760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650593 RMS 0.000326550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt266 Step number 1 out of a maximum of 20 Point Number: 266 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13879 NET REACTION COORDINATE UP TO THIS POINT = 38.31416 # OF POINTS ALONG THE PATH = 266 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.880138 0.042834 -0.203212 2 6 0 -2.575034 0.981653 -0.315927 3 6 0 -1.471081 0.313713 0.412885 4 6 0 -1.015079 -0.961715 -0.184554 5 6 0 -2.241628 -1.927515 -0.057248 6 6 0 -3.478579 -1.348309 -0.720437 7 1 0 -2.334637 0.915012 -1.384674 8 1 0 -0.783522 -0.854035 -1.246206 9 1 0 -0.153704 -1.382729 0.336500 10 1 0 -1.949249 -2.868825 -0.530189 11 1 0 -2.422871 -2.155612 0.997651 12 1 0 -3.304429 -1.282607 -1.802273 13 6 0 -4.952832 0.616135 -1.137405 14 1 0 -4.562621 0.801722 -2.143111 15 1 0 -5.761711 -0.112669 -1.222968 16 1 0 -5.388465 1.541623 -0.756507 17 6 0 -4.455977 -0.023800 1.212675 18 1 0 -4.691723 0.970415 1.600576 19 1 0 -5.387381 -0.594807 1.183533 20 1 0 -3.801524 -0.521125 1.931007 21 6 0 -1.243849 0.464980 1.872193 22 1 0 -0.173015 0.460545 2.094043 23 1 0 -1.706084 1.344759 2.312867 24 1 0 -1.643942 -0.426193 2.372616 25 6 0 -2.777889 2.449213 0.024945 26 1 0 -3.676561 2.830058 -0.462509 27 1 0 -2.917771 2.603904 1.098783 28 6 0 -1.562874 3.249887 -0.487419 29 1 0 -1.525409 3.172395 -1.577956 30 1 0 -1.700871 4.307598 -0.242275 31 6 0 0.470890 1.808805 -0.511957 32 1 0 0.161596 1.503452 -1.511768 33 6 0 -0.285048 2.750912 0.117957 34 6 0 0.126088 3.376781 1.414158 35 1 0 -0.737255 3.623414 2.039361 36 1 0 0.824418 2.770117 1.990077 37 1 0 0.631430 4.328586 1.197889 38 6 0 1.827429 1.341054 -0.060084 39 1 0 1.803390 1.013342 0.989168 40 7 0 -6.458445 -3.259577 -0.552086 41 1 0 -6.918696 -3.183358 -1.451535 42 1 0 -6.146300 -4.220412 -0.469152 43 1 0 -7.176498 -3.130772 0.152546 44 1 0 -4.334001 -2.022841 -0.584903 45 1 0 2.501787 2.209033 -0.065400 46 6 0 2.432920 0.220696 -0.915713 47 1 0 1.860831 -0.701346 -0.774945 48 1 0 2.338634 0.493848 -1.976702 49 6 0 3.891458 -0.035297 -0.601187 50 6 0 4.866799 0.799587 -1.378884 51 1 0 4.650470 1.869096 -1.268436 52 1 0 5.904302 0.641518 -1.087695 53 1 0 4.782597 0.571159 -2.447785 54 6 0 4.215334 -0.960790 0.314742 55 1 0 3.409687 -1.532461 0.777647 56 6 0 5.578297 -1.340407 0.773490 57 1 0 5.664199 -1.279098 1.860298 58 1 0 6.369267 -0.742800 0.324100 59 17 0 5.931076 -3.066231 0.361724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3458912 0.1008603 0.0844442 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.6661310488 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000033 0.000021 0.000054 Rot= 1.000000 -0.000007 0.000008 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97443521 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13316304D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211291 0.000007048 -0.000090782 2 6 0.000275766 -0.000062348 0.000006167 3 6 -0.000284696 0.000491045 -0.000200312 4 6 0.000270128 0.000259963 -0.000029063 5 6 0.000344578 0.000176114 0.000309942 6 6 0.000361214 0.000280798 0.000058572 7 1 -0.000012647 -0.000010254 0.000031371 8 1 0.000014771 0.000037239 -0.000093236 9 1 0.000085502 -0.000055338 0.000025681 10 1 0.000051406 -0.000078220 -0.000082359 11 1 -0.000012582 0.000032436 -0.000051078 12 1 0.000003698 0.000015480 -0.000083155 13 6 0.000870240 0.000448186 -0.000460153 14 1 -0.000099316 -0.000114220 0.000354911 15 1 -0.000533982 -0.000614568 -0.000027727 16 1 -0.000088203 0.000241909 0.000129390 17 6 0.000279573 -0.000088065 0.000035003 18 1 -0.000063902 0.000107906 0.000067075 19 1 0.000040384 0.000041604 0.000014652 20 1 -0.000049388 0.000028513 -0.000046276 21 6 0.000089234 0.000301131 -0.000005221 22 1 -0.000008295 -0.000041829 0.000067511 23 1 0.000061952 -0.000081499 -0.000076536 24 1 -0.000037799 -0.000022714 -0.000026045 25 6 0.000034613 0.000153237 -0.000234842 26 1 0.000000605 -0.000026409 0.000013583 27 1 -0.000039660 0.000015412 0.000015729 28 6 0.000010065 0.000055976 0.000032973 29 1 -0.000014335 -0.000031958 0.000037726 30 1 0.000036414 -0.000112510 0.000007249 31 6 0.000619292 -0.002281446 -0.000804114 32 1 0.000116824 0.000212720 0.000429261 33 6 -0.000993962 0.001408116 0.000654144 34 6 -0.000062537 0.000964333 -0.000576523 35 1 0.000435895 -0.000064690 -0.000219407 36 1 0.000200140 -0.000312715 0.000473501 37 1 -0.000536973 -0.000900043 0.000191487 38 6 -0.000958041 -0.000436798 0.001841259 39 1 0.000039443 0.000519072 -0.000684355 40 7 0.000405556 0.000583768 0.001059060 41 1 -0.000492772 0.000080797 -0.000942142 42 1 0.000338018 -0.000750876 -0.000023404 43 1 -0.000155835 0.000153095 0.000058551 44 1 -0.000156254 -0.000251057 0.000020545 45 1 -0.000195940 -0.000358709 -0.000117175 46 6 0.000147350 0.000265859 -0.002704771 47 1 0.000108464 0.000239974 -0.000057527 48 1 -0.000009200 -0.000672534 0.001507658 49 6 -0.000125026 -0.000214276 0.000207478 50 6 -0.000262626 0.000762487 -0.000009068 51 1 0.000236807 -0.000580306 -0.000083134 52 1 -0.000063712 0.000180414 0.000055137 53 1 0.000095300 0.000143377 0.000452289 54 6 -0.000919103 -0.000721431 -0.000063206 55 1 0.000859400 0.000682309 -0.000345275 56 6 -0.000177850 0.000183519 0.000503427 57 1 0.000054765 0.000038538 -0.000611643 58 1 -0.000435631 -0.000457196 0.000292051 59 17 0.000091579 0.000229638 -0.000204854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704771 RMS 0.000481575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt267 Step number 1 out of a maximum of 20 Point Number: 267 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14369 NET REACTION COORDINATE UP TO THIS POINT = 38.45785 # OF POINTS ALONG THE PATH = 267 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.878483 0.043380 -0.203631 2 6 0 -2.573556 0.982501 -0.316543 3 6 0 -1.470009 0.316429 0.412065 4 6 0 -1.012848 -0.959319 -0.185183 5 6 0 -2.238394 -1.926011 -0.056460 6 6 0 -3.476144 -1.347802 -0.719930 7 1 0 -2.333734 0.915767 -1.385289 8 1 0 -0.781993 -0.851523 -1.247229 9 1 0 -0.150030 -1.379316 0.335186 10 1 0 -1.945360 -2.867447 -0.529362 11 1 0 -2.419149 -2.153395 0.998635 12 1 0 -3.302415 -1.282865 -1.801985 13 6 0 -4.951497 0.615629 -1.138075 14 1 0 -4.561808 0.799448 -2.143216 15 1 0 -5.760382 -0.116035 -1.222501 16 1 0 -5.388084 1.541125 -0.757470 17 6 0 -4.454039 -0.023158 1.212482 18 1 0 -4.692989 0.971429 1.599997 19 1 0 -5.384435 -0.594967 1.183765 20 1 0 -3.798724 -0.518244 1.931432 21 6 0 -1.243578 0.466383 1.872033 22 1 0 -0.173182 0.469058 2.095055 23 1 0 -1.711715 1.342099 2.313874 24 1 0 -1.637608 -0.428401 2.370224 25 6 0 -2.777885 2.450003 0.023807 26 1 0 -3.676505 2.830309 -0.464368 27 1 0 -2.918931 2.605108 1.097599 28 6 0 -1.563083 3.251219 -0.487719 29 1 0 -1.525346 3.173909 -1.578172 30 1 0 -1.701021 4.308486 -0.241913 31 6 0 0.466524 1.799863 -0.509281 32 1 0 0.156868 1.495353 -1.508286 33 6 0 -0.286202 2.752648 0.117672 34 6 0 0.126461 3.376606 1.413155 35 1 0 -0.736408 3.622213 2.037656 36 1 0 0.824104 2.767373 1.991033 37 1 0 0.630164 4.326483 1.199661 38 6 0 1.821844 1.333859 -0.056415 39 1 0 1.796249 1.002263 0.988252 40 7 0 -6.457482 -3.258932 -0.550460 41 1 0 -6.922500 -3.179815 -1.449810 42 1 0 -6.144709 -4.221830 -0.471287 43 1 0 -7.173311 -3.130476 0.157575 44 1 0 -4.330884 -2.024632 -0.583804 45 1 0 2.493082 2.201272 -0.056025 46 6 0 2.432919 0.220180 -0.919675 47 1 0 1.863188 -0.702983 -0.784534 48 1 0 2.337984 0.496067 -1.975391 49 6 0 3.890780 -0.035363 -0.602127 50 6 0 4.866763 0.803086 -1.375877 51 1 0 4.644887 1.870860 -1.268959 52 1 0 5.904139 0.652070 -1.077464 53 1 0 4.789246 0.572144 -2.443554 54 6 0 4.213139 -0.962294 0.312512 55 1 0 3.409805 -1.527436 0.776936 56 6 0 5.575177 -1.341090 0.774192 57 1 0 5.660398 -1.279049 1.859760 58 1 0 6.365974 -0.745532 0.326026 59 17 0 5.931127 -3.065887 0.361176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3461210 0.1009102 0.0844882 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.1869883153 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000004 -0.000002 0.000111 Rot= 1.000000 -0.000009 0.000009 -0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97448994 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14035826D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249666 0.000073104 0.000078625 2 6 -0.000575769 0.000241180 -0.000191150 3 6 0.001071250 0.000324088 -0.000010091 4 6 0.000250006 0.000142333 -0.000003923 5 6 0.000499735 0.000205688 0.000007731 6 6 0.000076026 -0.000340375 0.000129955 7 1 0.000040912 -0.000001231 -0.000039279 8 1 -0.000039097 -0.000024693 0.000064255 9 1 -0.000144036 0.000073243 -0.000050073 10 1 -0.000060875 0.000032094 0.000033205 11 1 -0.000032273 -0.000006925 -0.000053070 12 1 0.000028508 0.000013889 -0.000017345 13 6 -0.000204326 -0.000533220 0.000161796 14 1 0.000087571 0.000073557 -0.000230811 15 1 0.000247659 0.000283292 0.000030389 16 1 -0.000036740 0.000056602 0.000006301 17 6 0.000203430 0.000658501 0.000183466 18 1 0.000191397 -0.000351316 -0.000160675 19 1 -0.000159715 -0.000224261 -0.000002579 20 1 -0.000037423 -0.000003374 -0.000031904 21 6 -0.000128530 0.000134504 -0.000114132 22 1 0.000103044 -0.000089286 -0.000006926 23 1 -0.000035034 0.000094726 0.000040431 24 1 -0.000115986 -0.000066956 0.000118403 25 6 -0.000164858 0.000072634 -0.000077560 26 1 0.000073681 -0.000039347 0.000009371 27 1 0.000009498 -0.000027172 -0.000077766 28 6 0.000060556 0.000209312 -0.000177318 29 1 -0.000007125 0.000005871 -0.000008830 30 1 -0.000050740 0.000079089 0.000000420 31 6 -0.001860783 0.001336144 0.000961692 32 1 -0.000053755 0.000014738 -0.000014249 33 6 0.001077288 -0.002143854 -0.000975427 34 6 0.000234250 -0.001180321 0.000499563 35 1 -0.000149144 0.000131565 0.000214533 36 1 -0.000532411 0.000460776 -0.000409602 37 1 0.000470999 0.000661357 -0.000217155 38 6 -0.000866644 -0.001460259 -0.000492929 39 1 0.000069648 -0.000370464 0.001139339 40 7 -0.000309082 -0.000414080 -0.000184358 41 1 0.000426177 -0.000181842 0.000835320 42 1 -0.000329987 0.000761930 -0.000126108 43 1 0.000310031 -0.000103096 -0.000371433 44 1 0.000209046 0.000273341 -0.000048911 45 1 0.000659748 0.000895349 -0.000110125 46 6 -0.000029990 -0.000041914 0.000591119 47 1 -0.000243155 -0.000384309 0.000090734 48 1 0.000018864 0.000311839 -0.000994214 49 6 0.000076253 0.000275787 -0.000157842 50 6 0.000326999 0.000117888 0.000783744 51 1 -0.000025962 -0.000028760 0.000024682 52 1 -0.000574276 0.000092601 -0.000178624 53 1 0.000193648 0.000018232 -0.000297069 54 6 0.001170338 0.001048119 -0.000586815 55 1 -0.001377542 -0.001149450 0.000600408 56 6 -0.000580674 -0.000372396 -0.000128004 57 1 -0.000015434 -0.000050704 0.000221662 58 1 0.000319573 0.000376652 -0.000193290 59 17 -0.000014439 0.000039578 -0.000087555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143854 RMS 0.000464939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt268 Step number 1 out of a maximum of 20 Point Number: 268 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13917 NET REACTION COORDINATE UP TO THIS POINT = 38.59702 # OF POINTS ALONG THE PATH = 268 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.876849 0.043724 -0.203399 2 6 0 -2.574748 0.983436 -0.317697 3 6 0 -1.466450 0.319231 0.411113 4 6 0 -1.010608 -0.957444 -0.185543 5 6 0 -2.235341 -1.924420 -0.055614 6 6 0 -3.473972 -1.347958 -0.719067 7 1 0 -2.333651 0.916993 -1.386539 8 1 0 -0.780738 -0.849993 -1.247934 9 1 0 -0.146960 -1.376199 0.334227 10 1 0 -1.942010 -2.866157 -0.527454 11 1 0 -2.415906 -2.150588 0.999472 12 1 0 -3.300010 -1.282986 -1.801211 13 6 0 -4.950814 0.614089 -1.137952 14 1 0 -4.561454 0.797501 -2.143901 15 1 0 -5.759082 -0.117751 -1.220983 16 1 0 -5.387977 1.539931 -0.758216 17 6 0 -4.452552 -0.021981 1.212907 18 1 0 -4.691673 0.971585 1.598288 19 1 0 -5.381499 -0.598319 1.185374 20 1 0 -3.795614 -0.514909 1.931876 21 6 0 -1.243993 0.467482 1.871920 22 1 0 -0.173212 0.479530 2.095698 23 1 0 -1.720268 1.338774 2.315063 24 1 0 -1.629806 -0.432149 2.368814 25 6 0 -2.778564 2.450963 0.021933 26 1 0 -3.676264 2.831185 -0.467689 27 1 0 -2.920542 2.606637 1.095367 28 6 0 -1.562422 3.251607 -0.488522 29 1 0 -1.524382 3.175906 -1.579062 30 1 0 -1.698966 4.308933 -0.241071 31 6 0 0.463099 1.799237 -0.508558 32 1 0 0.152302 1.494255 -1.506862 33 6 0 -0.286962 2.747894 0.117869 34 6 0 0.126443 3.374695 1.412897 35 1 0 -0.735291 3.624521 2.039152 36 1 0 0.823128 2.767403 1.990627 37 1 0 0.633132 4.325053 1.194752 38 6 0 1.817179 1.327144 -0.053403 39 1 0 1.785233 0.980822 0.991113 40 7 0 -6.457214 -3.258159 -0.549196 41 1 0 -6.924246 -3.179809 -1.445814 42 1 0 -6.148137 -4.220226 -0.470727 43 1 0 -7.169698 -3.125607 0.158814 44 1 0 -4.327449 -2.024702 -0.582547 45 1 0 2.489806 2.197669 -0.037989 46 6 0 2.432291 0.220597 -0.923720 47 1 0 1.863122 -0.706206 -0.799891 48 1 0 2.342230 0.507645 -1.979798 49 6 0 3.890022 -0.034479 -0.602627 50 6 0 4.866927 0.805741 -1.372494 51 1 0 4.635723 1.872534 -1.272910 52 1 0 5.901747 0.663800 -1.064578 53 1 0 4.803262 0.568578 -2.441699 54 6 0 4.212173 -0.961602 0.311813 55 1 0 3.404149 -1.537811 0.769140 56 6 0 5.573099 -1.342002 0.773704 57 1 0 5.658281 -1.280977 1.859034 58 1 0 6.363355 -0.744671 0.325932 59 17 0 5.930830 -3.065961 0.361055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3463496 0.1009481 0.0845261 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.5450956947 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000032 0.000008 0.000021 Rot= 1.000000 -0.000014 0.000005 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97451904 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14544587D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060141 -0.000041373 -0.000010423 2 6 0.000861117 -0.000150366 0.000016793 3 6 -0.000595073 0.000475952 -0.000260269 4 6 0.000538252 0.000425257 -0.000224739 5 6 0.000394169 0.000296233 0.000002986 6 6 0.000619165 0.000262015 0.000035137 7 1 -0.000091592 -0.000005371 0.000113342 8 1 -0.000013113 -0.000063208 0.000099904 9 1 -0.000075495 -0.000048598 -0.000020520 10 1 -0.000012386 -0.000024667 -0.000008077 11 1 -0.000038394 -0.000075465 0.000135583 12 1 -0.000033247 -0.000019701 0.000047302 13 6 -0.000028557 -0.000179825 -0.000087734 14 1 -0.000054954 -0.000017372 0.000084343 15 1 0.000049338 0.000087433 -0.000044161 16 1 0.000037737 -0.000045331 -0.000023432 17 6 0.000189365 -0.000857175 -0.000254497 18 1 -0.000262740 0.000510758 0.000241401 19 1 0.000352752 0.000391520 0.000015164 20 1 0.000001876 0.000017763 0.000010903 21 6 0.000211915 0.000236650 0.000185018 22 1 -0.000226614 -0.000103344 0.000040818 23 1 0.000148884 -0.000140844 -0.000097047 24 1 -0.000024873 0.000210125 -0.000136039 25 6 -0.000048587 0.000217967 -0.000273294 26 1 -0.000024861 0.000039184 0.000017532 27 1 -0.000016987 0.000002263 0.000019872 28 6 -0.000023187 -0.000068510 0.000171215 29 1 0.000024701 -0.000049079 -0.000006563 30 1 0.000068968 -0.000138927 0.000003201 31 6 0.001068523 -0.002719065 -0.000432487 32 1 0.000126426 0.000013078 -0.000211110 33 6 -0.001670848 0.002233701 0.001180687 34 6 -0.000052774 0.000661509 -0.000293853 35 1 0.000321866 -0.000091695 -0.000405137 36 1 0.000223941 -0.000215463 0.000225320 37 1 -0.000380085 -0.000791680 0.000127715 38 6 -0.000370377 -0.000871888 0.001819283 39 1 0.000097943 0.000791591 -0.001428741 40 7 0.000619203 0.000734049 -0.000517709 41 1 -0.000097154 0.000134977 -0.000456391 42 1 0.000272332 -0.000830042 0.000253130 43 1 -0.000699432 0.000026318 0.000884532 44 1 -0.000227987 -0.000100501 0.000000077 45 1 -0.000504775 -0.001057686 -0.000170820 46 6 -0.000105578 0.000227403 -0.001066830 47 1 0.000151076 0.000542980 0.000037727 48 1 0.000087813 -0.000304690 0.000686393 49 6 -0.000157253 0.000198003 -0.000198188 50 6 -0.000091533 0.000464698 -0.000480779 51 1 0.000131710 -0.000180035 -0.000118946 52 1 0.000061455 0.000072670 0.000141146 53 1 -0.000084215 0.000235233 0.000919044 54 6 -0.002388695 -0.001873112 0.000424900 55 1 0.001683831 0.001322618 -0.000754348 56 6 -0.000133152 0.000044069 -0.000104567 57 1 -0.000021737 0.000049198 0.000425701 58 1 0.000242856 0.000142551 -0.000029154 59 17 -0.000091101 -0.000002749 -0.000250313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719065 RMS 0.000557018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt269 Step number 1 out of a maximum of 20 Point Number: 269 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14127 NET REACTION COORDINATE UP TO THIS POINT = 38.73828 # OF POINTS ALONG THE PATH = 269 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.875307 0.044099 -0.203590 2 6 0 -2.572829 0.984239 -0.318403 3 6 0 -1.465332 0.321779 0.410402 4 6 0 -1.008289 -0.955210 -0.185726 5 6 0 -2.232392 -1.922680 -0.054938 6 6 0 -3.471246 -1.347248 -0.718482 7 1 0 -2.333046 0.917487 -1.387096 8 1 0 -0.778092 -0.849351 -1.247796 9 1 0 -0.145292 -1.373663 0.334606 10 1 0 -1.938877 -2.864620 -0.526286 11 1 0 -2.412687 -2.149133 1.000543 12 1 0 -3.297615 -1.283246 -1.800589 13 6 0 -4.950093 0.612828 -1.138368 14 1 0 -4.561158 0.795646 -2.144564 15 1 0 -5.757910 -0.118450 -1.221181 16 1 0 -5.387408 1.538899 -0.759411 17 6 0 -4.450269 -0.021778 1.212748 18 1 0 -4.693367 0.972664 1.597863 19 1 0 -5.377894 -0.598067 1.185884 20 1 0 -3.792233 -0.511857 1.932593 21 6 0 -1.243702 0.469124 1.871857 22 1 0 -0.173625 0.487421 2.096968 23 1 0 -1.725366 1.336835 2.315705 24 1 0 -1.624303 -0.433346 2.366972 25 6 0 -2.778818 2.451770 0.020570 26 1 0 -3.676214 2.831652 -0.469963 27 1 0 -2.921905 2.607683 1.093830 28 6 0 -1.562745 3.252683 -0.488898 29 1 0 -1.523851 3.176805 -1.579453 30 1 0 -1.699067 4.309601 -0.241039 31 6 0 0.459468 1.791456 -0.506305 32 1 0 0.150260 1.489245 -1.505956 33 6 0 -0.288339 2.749872 0.117460 34 6 0 0.126808 3.373770 1.411891 35 1 0 -0.735131 3.623551 2.036415 36 1 0 0.822592 2.764511 1.989888 37 1 0 0.633824 4.322293 1.194887 38 6 0 1.812706 1.319692 -0.050412 39 1 0 1.779562 0.972097 0.988890 40 7 0 -6.456879 -3.257124 -0.547915 41 1 0 -6.925070 -3.176230 -1.443510 42 1 0 -6.145860 -4.220298 -0.471616 43 1 0 -7.169183 -3.129475 0.164749 44 1 0 -4.325378 -2.023448 -0.581823 45 1 0 2.483393 2.187634 -0.030325 46 6 0 2.431999 0.220569 -0.925825 47 1 0 1.863331 -0.706633 -0.809281 48 1 0 2.344838 0.512740 -1.979559 49 6 0 3.889234 -0.033661 -0.602822 50 6 0 4.866546 0.808923 -1.369774 51 1 0 4.628290 1.874698 -1.278153 52 1 0 5.900535 0.675169 -1.052415 53 1 0 4.809694 0.566475 -2.436248 54 6 0 4.208765 -0.965303 0.308632 55 1 0 3.403831 -1.536122 0.766151 56 6 0 5.570484 -1.342011 0.775193 57 1 0 5.647952 -1.283767 1.863406 58 1 0 6.363794 -0.739833 0.333799 59 17 0 5.931125 -3.065488 0.360056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3465941 0.1009958 0.0845691 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.0330402210 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000004 0.000030 0.000120 Rot= 1.000000 0.000004 0.000013 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97458795 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14655523D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279203 0.000107564 -0.000089900 2 6 -0.000404575 0.000195720 -0.000029670 3 6 0.000771387 0.000429053 -0.000165650 4 6 0.000017814 0.000215395 0.000033859 5 6 0.000432973 0.000094683 0.000226753 6 6 0.000268309 0.000072925 0.000054887 7 1 0.000047447 -0.000012336 -0.000104963 8 1 0.000014696 0.000047417 -0.000123378 9 1 0.000167892 -0.000056082 0.000103030 10 1 -0.000022720 -0.000027837 -0.000030618 11 1 -0.000012150 0.000033320 -0.000094181 12 1 0.000006487 0.000043795 -0.000047505 13 6 0.000381848 0.000215026 -0.000046689 14 1 -0.000008971 0.000001422 0.000069964 15 1 -0.000249535 -0.000290660 0.000004834 16 1 0.000032004 -0.000021359 -0.000010371 17 6 0.000271831 0.000605849 0.000208697 18 1 0.000151339 -0.000315087 -0.000136402 19 1 -0.000203133 -0.000206414 -0.000009759 20 1 -0.000034285 -0.000021886 -0.000016281 21 6 -0.000101042 0.000110280 0.000067369 22 1 -0.000041400 -0.000128846 -0.000015825 23 1 0.000087449 -0.000004295 -0.000001629 24 1 -0.000109695 0.000137779 -0.000003424 25 6 -0.000050572 0.000014433 -0.000176624 26 1 0.000016176 -0.000016555 0.000001841 27 1 0.000000717 -0.000008173 0.000017212 28 6 0.000063535 0.000199618 -0.000213217 29 1 -0.000024537 0.000015742 0.000034607 30 1 -0.000044234 0.000096124 -0.000016499 31 6 -0.001256004 0.000684718 0.000710169 32 1 -0.000003794 -0.000099099 -0.000081047 33 6 0.000719318 -0.001669434 -0.000491699 34 6 -0.000031582 -0.000198056 0.000077782 35 1 -0.000000500 0.000130136 0.000103806 36 1 -0.000074055 0.000037556 -0.000070877 37 1 0.000147081 0.000155651 -0.000018677 38 6 -0.001059688 -0.000986427 -0.000570478 39 1 0.000018210 -0.000468227 0.001175817 40 7 -0.000163546 -0.000246940 0.001578917 41 1 -0.000321502 0.000023550 -0.000453861 42 1 -0.000065666 0.000355000 -0.000111541 43 1 0.000651686 -0.000058977 -0.000855273 44 1 -0.000036465 -0.000154038 0.000018121 45 1 0.000515380 0.000761635 -0.000163514 46 6 -0.000085146 -0.000069594 -0.000622156 47 1 0.000079384 -0.000004050 0.000051365 48 1 -0.000090573 0.000030246 0.000046270 49 6 -0.000304429 -0.000452917 0.000203070 50 6 0.000330234 0.000448903 0.000910278 51 1 0.000042162 -0.000092920 0.000074074 52 1 -0.000472774 0.000084721 -0.000256389 53 1 0.000144646 -0.000078985 -0.000273440 54 6 0.001114245 0.001128324 -0.000673825 55 1 -0.000720882 -0.000660705 0.000282008 56 6 -0.000004979 0.000436575 0.000636196 57 1 0.000084829 -0.000060041 -0.000975933 58 1 -0.000973133 -0.000839953 0.000436092 59 17 0.000113286 0.000336736 -0.000175723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669434 RMS 0.000398357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt270 Step number 1 out of a maximum of 20 Point Number: 270 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13605 NET REACTION COORDINATE UP TO THIS POINT = 38.87433 # OF POINTS ALONG THE PATH = 270 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873383 0.044800 -0.203838 2 6 0 -2.573043 0.985423 -0.319441 3 6 0 -1.462014 0.325154 0.409076 4 6 0 -1.005452 -0.952860 -0.186285 5 6 0 -2.228558 -1.920991 -0.054498 6 6 0 -3.468444 -1.346639 -0.718135 7 1 0 -2.332709 0.918981 -1.388341 8 1 0 -0.775558 -0.847262 -1.248726 9 1 0 -0.140852 -1.369708 0.333975 10 1 0 -1.934695 -2.863010 -0.525714 11 1 0 -2.408538 -2.146713 1.000945 12 1 0 -3.294793 -1.282400 -1.800368 13 6 0 -4.949290 0.611880 -1.138563 14 1 0 -4.560998 0.793305 -2.144980 15 1 0 -5.756924 -0.121855 -1.219463 16 1 0 -5.387092 1.537993 -0.760828 17 6 0 -4.448104 -0.020802 1.212974 18 1 0 -4.693070 0.972946 1.596613 19 1 0 -5.374185 -0.600693 1.187133 20 1 0 -3.788148 -0.508245 1.933023 21 6 0 -1.243545 0.470638 1.871522 22 1 0 -0.173415 0.493297 2.098415 23 1 0 -1.729366 1.336094 2.315888 24 1 0 -1.620860 -0.434356 2.365237 25 6 0 -2.779584 2.452859 0.018827 26 1 0 -3.676145 2.832639 -0.473488 27 1 0 -2.924392 2.609364 1.091903 28 6 0 -1.562281 3.253130 -0.489388 29 1 0 -1.522942 3.178163 -1.579888 30 1 0 -1.697003 4.310297 -0.240733 31 6 0 0.455462 1.787814 -0.504842 32 1 0 0.146311 1.482500 -1.504427 33 6 0 -0.289435 2.745635 0.118058 34 6 0 0.127361 3.372280 1.411539 35 1 0 -0.733498 3.623957 2.037133 36 1 0 0.822976 2.761956 1.988639 37 1 0 0.635572 4.320394 1.192989 38 6 0 1.807678 1.312635 -0.048312 39 1 0 1.770226 0.951763 0.990563 40 7 0 -6.455804 -3.256690 -0.545771 41 1 0 -6.928569 -3.172035 -1.440987 42 1 0 -6.144305 -4.219695 -0.473018 43 1 0 -7.164286 -3.129423 0.168017 44 1 0 -4.321598 -2.024995 -0.580830 45 1 0 2.478614 2.182271 -0.016767 46 6 0 2.430729 0.220383 -0.929441 47 1 0 1.864652 -0.707993 -0.819861 48 1 0 2.344527 0.520078 -1.980627 49 6 0 3.887411 -0.033989 -0.603692 50 6 0 4.865955 0.812321 -1.365740 51 1 0 4.618914 1.876634 -1.280815 52 1 0 5.897553 0.687886 -1.039852 53 1 0 4.821303 0.563828 -2.432522 54 6 0 4.207696 -0.964065 0.307959 55 1 0 3.400663 -1.540098 0.760991 56 6 0 5.567098 -1.342771 0.775753 57 1 0 5.647518 -1.284421 1.860701 58 1 0 6.357359 -0.746362 0.332591 59 17 0 5.930516 -3.065332 0.359611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3468865 0.1010567 0.0846247 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.6103189509 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000060 -0.000054 0.000032 Rot= 1.000000 -0.000014 0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97463421 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14851579D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109892 0.000040392 0.000082049 2 6 0.000248067 0.000035101 -0.000091153 3 6 0.000057254 0.000405257 -0.000096544 4 6 0.000510474 0.000301516 -0.000019818 5 6 0.000387977 0.000275009 -0.000008951 6 6 0.000192652 -0.000266485 0.000138762 7 1 -0.000022077 0.000001030 0.000026312 8 1 -0.000027436 -0.000020491 0.000022451 9 1 -0.000166696 0.000002944 -0.000076078 10 1 -0.000044081 0.000025980 0.000021750 11 1 -0.000035605 -0.000032935 0.000035818 12 1 -0.000028828 -0.000027836 0.000034231 13 6 -0.000188262 -0.000678311 0.000043357 14 1 0.000008625 0.000021081 -0.000103804 15 1 0.000340336 0.000400016 0.000001087 16 1 -0.000038774 0.000045203 0.000057517 17 6 0.000267108 -0.000120629 -0.000041797 18 1 -0.000030704 0.000078945 0.000033553 19 1 0.000078349 0.000076728 0.000003499 20 1 -0.000096424 0.000009220 -0.000053586 21 6 0.000155292 0.000128858 0.000227721 22 1 -0.000336755 -0.000147493 -0.000043061 23 1 0.000163261 -0.000129245 -0.000051754 24 1 -0.000042525 0.000351790 -0.000166612 25 6 -0.000086933 0.000190224 -0.000218394 26 1 0.000044066 -0.000019632 0.000050402 27 1 0.000034429 -0.000019401 -0.000058123 28 6 0.000058694 -0.000017073 0.000069716 29 1 0.000010826 -0.000027165 -0.000016331 30 1 0.000051863 -0.000106735 0.000025677 31 6 0.000182521 -0.001849706 -0.000613877 32 1 0.000045587 0.000311778 0.000366975 33 6 -0.000857917 0.001199740 0.000424350 34 6 0.000091733 -0.000445043 -0.000115771 35 1 0.000068336 0.000027371 -0.000052698 36 1 -0.000060685 0.000165177 0.000054249 37 1 -0.000008433 -0.000198285 -0.000075896 38 6 -0.000590144 -0.001070168 0.001903440 39 1 0.000098393 0.000679566 -0.001024628 40 7 0.000013398 0.000151672 -0.001212765 41 1 0.000672629 -0.000293553 0.001111384 42 1 -0.000137949 0.000161715 -0.000168237 43 1 -0.000445559 0.000047542 0.000431611 44 1 0.000212682 0.000235195 -0.000083351 45 1 -0.000122935 -0.000272958 -0.000095806 46 6 0.000312208 0.000332306 -0.000476180 47 1 -0.000410049 -0.000524325 0.000063312 48 1 0.000100759 -0.000037880 -0.000296236 49 6 0.000203337 0.000772124 -0.000315776 50 6 -0.000257705 0.000269405 -0.000005469 51 1 0.000052457 -0.000113515 -0.000015338 52 1 0.000048213 -0.000025915 0.000073481 53 1 0.000012666 0.000183763 0.000356180 54 6 -0.001228641 -0.001016243 0.000277311 55 1 0.000383119 0.000280224 -0.000169949 56 6 -0.001060117 -0.001049846 -0.000401840 57 1 -0.000024105 0.000059452 0.000993816 58 1 0.001332780 0.001225300 -0.000615888 59 17 -0.000200647 0.000019240 -0.000144301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903440 RMS 0.000423867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt271 Step number 1 out of a maximum of 20 Point Number: 271 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14145 NET REACTION COORDINATE UP TO THIS POINT = 39.01578 # OF POINTS ALONG THE PATH = 271 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871553 0.044901 -0.203587 2 6 0 -2.572245 0.986471 -0.320620 3 6 0 -1.459889 0.328378 0.408203 4 6 0 -1.002876 -0.950321 -0.186333 5 6 0 -2.225163 -1.919131 -0.053470 6 6 0 -3.465590 -1.346565 -0.717054 7 1 0 -2.332219 0.919721 -1.389467 8 1 0 -0.773629 -0.845619 -1.249020 9 1 0 -0.138439 -1.366746 0.333746 10 1 0 -1.931145 -2.861326 -0.524219 11 1 0 -2.405236 -2.144812 1.002031 12 1 0 -3.292132 -1.282577 -1.799338 13 6 0 -4.948063 0.610196 -1.138427 14 1 0 -4.560653 0.791518 -2.145712 15 1 0 -5.755194 -0.121872 -1.218639 16 1 0 -5.385771 1.536710 -0.760910 17 6 0 -4.446107 -0.020111 1.213100 18 1 0 -4.692223 0.973501 1.595814 19 1 0 -5.371095 -0.601525 1.187769 20 1 0 -3.786037 -0.506075 1.933495 21 6 0 -1.243862 0.472577 1.871342 22 1 0 -0.174173 0.498882 2.099422 23 1 0 -1.732975 1.335777 2.316308 24 1 0 -1.618453 -0.434113 2.363576 25 6 0 -2.779704 2.453902 0.016944 26 1 0 -3.675881 2.833494 -0.475386 27 1 0 -2.924624 2.610351 1.089705 28 6 0 -1.562081 3.254266 -0.490116 29 1 0 -1.521927 3.179721 -1.580648 30 1 0 -1.696169 4.311010 -0.240328 31 6 0 0.451159 1.780931 -0.502897 32 1 0 0.142245 1.482002 -1.502677 33 6 0 -0.290771 2.745780 0.117946 34 6 0 0.127258 3.370454 1.410914 35 1 0 -0.732588 3.622766 2.037855 36 1 0 0.823537 2.762108 1.988553 37 1 0 0.634749 4.318559 1.190397 38 6 0 1.802107 1.304735 -0.044690 39 1 0 1.763153 0.941701 0.989057 40 7 0 -6.455222 -3.255477 -0.544900 41 1 0 -6.928693 -3.171578 -1.436234 42 1 0 -6.145058 -4.218509 -0.474097 43 1 0 -7.162209 -3.129110 0.171531 44 1 0 -4.317914 -2.024287 -0.580597 45 1 0 2.471121 2.174767 -0.006689 46 6 0 2.430570 0.219859 -0.933270 47 1 0 1.864117 -0.712680 -0.834384 48 1 0 2.348803 0.527471 -1.983446 49 6 0 3.886960 -0.032711 -0.603684 50 6 0 4.865846 0.815245 -1.362430 51 1 0 4.613136 1.878442 -1.282255 52 1 0 5.895972 0.697084 -1.029188 53 1 0 4.829233 0.564316 -2.428221 54 6 0 4.204592 -0.966852 0.305698 55 1 0 3.397892 -1.544462 0.755578 56 6 0 5.564696 -1.343618 0.775660 57 1 0 5.640376 -1.287009 1.863078 58 1 0 6.357677 -0.738551 0.337506 59 17 0 5.930462 -3.064694 0.359036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3471596 0.1011079 0.0846723 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.1254457465 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000029 0.000072 0.000065 Rot= 1.000000 -0.000005 0.000009 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97469528 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14700090D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271433 0.000142767 -0.000126292 2 6 -0.000024046 0.000000009 -0.000019052 3 6 0.000483151 0.000489582 -0.000240978 4 6 0.000087028 0.000206403 -0.000125446 5 6 0.000429642 0.000116262 0.000049616 6 6 0.000557280 0.000287321 -0.000107260 7 1 -0.000010414 -0.000009874 -0.000034371 8 1 0.000005357 -0.000014052 0.000051235 9 1 0.000079337 -0.000014350 0.000040461 10 1 -0.000009358 0.000009238 0.000022809 11 1 0.000025495 0.000009386 0.000024880 12 1 0.000020079 0.000009775 0.000016739 13 6 0.000381206 0.000298722 -0.000137374 14 1 -0.000026437 -0.000038350 0.000189543 15 1 -0.000330162 -0.000358295 -0.000027454 16 1 0.000017778 -0.000024831 -0.000015868 17 6 0.000210242 -0.000163860 -0.000114061 18 1 -0.000092572 0.000183616 0.000079202 19 1 -0.000036323 0.000082934 -0.000008630 20 1 0.000088759 -0.000074997 0.000086413 21 6 0.000173998 0.000100694 0.000245396 22 1 -0.000293768 -0.000167464 0.000005686 23 1 0.000129020 -0.000062593 -0.000035010 24 1 -0.000079930 0.000307797 -0.000124531 25 6 0.000066120 -0.000025904 -0.000157308 26 1 -0.000123911 0.000072137 -0.000097647 27 1 -0.000019822 0.000018535 0.000140958 28 6 0.000098435 0.000108402 -0.000102980 29 1 0.000000757 0.000019162 0.000010365 30 1 -0.000025895 0.000042380 -0.000006503 31 6 -0.000911748 0.000391531 0.000977780 32 1 -0.000078521 -0.000342286 -0.000562743 33 6 0.000185205 -0.000932430 -0.000140396 34 6 -0.000080200 0.000179893 0.000071154 35 1 0.000065705 0.000070605 -0.000158821 36 1 0.000109691 -0.000121493 -0.000024694 37 1 0.000008242 -0.000120335 0.000047635 38 6 -0.000418092 -0.000717894 -0.001048028 39 1 -0.000020828 -0.000576197 0.001205521 40 7 0.000628406 0.000102503 0.001495277 41 1 -0.000688515 0.000188049 -0.001324381 42 1 0.000186699 -0.000273731 0.000026864 43 1 -0.000025347 0.000053398 -0.000035520 44 1 -0.000261694 -0.000259459 0.000112913 45 1 0.000160956 0.000110721 -0.000215046 46 6 -0.000643034 -0.000525242 -0.000379733 47 1 0.000574608 0.000944786 0.000027294 48 1 -0.000035581 -0.000041071 0.000349708 49 6 -0.000388021 -0.000411905 0.000073707 50 6 0.000064804 0.000554947 0.000541884 51 1 0.000038453 0.000003287 0.000031886 52 1 -0.000015975 -0.000023404 -0.000027136 53 1 -0.000032808 -0.000026394 -0.000060232 54 6 -0.000065631 0.000117395 -0.000374719 55 1 0.000068089 0.000046568 -0.000081757 56 6 0.000387166 0.000857810 0.000173144 57 1 -0.000013842 -0.000016209 -0.000285691 58 1 -0.000914719 -0.000905892 0.000413502 59 17 0.000064049 0.000121891 -0.000311911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495277 RMS 0.000344296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt272 Step number 1 out of a maximum of 20 Point Number: 272 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13968 NET REACTION COORDINATE UP TO THIS POINT = 39.15546 # OF POINTS ALONG THE PATH = 272 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.869285 0.045797 -0.203890 2 6 0 -2.571738 0.987222 -0.321598 3 6 0 -1.456218 0.331952 0.406886 4 6 0 -1.000026 -0.947908 -0.186947 5 6 0 -2.221067 -1.917122 -0.053029 6 6 0 -3.462334 -1.345789 -0.716725 7 1 0 -2.331934 0.920691 -1.390587 8 1 0 -0.770677 -0.843980 -1.249455 9 1 0 -0.134677 -1.363017 0.332878 10 1 0 -1.926608 -2.859474 -0.522977 11 1 0 -2.400104 -2.142034 1.002915 12 1 0 -3.288888 -1.282690 -1.798978 13 6 0 -4.947402 0.609012 -1.138709 14 1 0 -4.560186 0.788306 -2.145603 15 1 0 -5.754226 -0.126174 -1.217105 16 1 0 -5.386067 1.535597 -0.762321 17 6 0 -4.443608 -0.019750 1.213143 18 1 0 -4.693198 0.973979 1.595723 19 1 0 -5.367233 -0.602701 1.188258 20 1 0 -3.781897 -0.503415 1.933997 21 6 0 -1.243105 0.474642 1.871143 22 1 0 -0.174228 0.499561 2.102875 23 1 0 -1.732551 1.338221 2.315074 24 1 0 -1.620517 -0.431803 2.361957 25 6 0 -2.780420 2.454650 0.015090 26 1 0 -3.675599 2.834239 -0.480215 27 1 0 -2.927947 2.612015 1.087713 28 6 0 -1.561721 3.254656 -0.490301 29 1 0 -1.520804 3.181497 -1.580890 30 1 0 -1.694629 4.311289 -0.239120 31 6 0 0.446886 1.777112 -0.501510 32 1 0 0.137806 1.474851 -1.502052 33 6 0 -0.292038 2.742779 0.118371 34 6 0 0.127651 3.368999 1.410350 35 1 0 -0.731768 3.618592 2.038231 36 1 0 0.826945 2.761450 1.985715 37 1 0 0.631676 4.318322 1.188479 38 6 0 1.797586 1.297386 -0.043713 39 1 0 1.754089 0.920434 0.990237 40 7 0 -6.454513 -3.254639 -0.542590 41 1 0 -6.936195 -3.164380 -1.433732 42 1 0 -6.143297 -4.219247 -0.479508 43 1 0 -7.157401 -3.130737 0.179810 44 1 0 -4.314296 -2.025185 -0.578415 45 1 0 2.466270 2.167129 0.004104 46 6 0 2.428782 0.219472 -0.935918 47 1 0 1.866090 -0.710877 -0.841528 48 1 0 2.348156 0.533031 -1.983214 49 6 0 3.884848 -0.032967 -0.604661 50 6 0 4.865127 0.818790 -1.358274 51 1 0 4.608454 1.880759 -1.279338 52 1 0 5.893493 0.704677 -1.018617 53 1 0 4.835566 0.568188 -2.423853 54 6 0 4.202103 -0.968081 0.303411 55 1 0 3.395096 -1.547836 0.749336 56 6 0 5.561126 -1.343368 0.778013 57 1 0 5.631199 -1.289613 1.866270 58 1 0 6.354374 -0.740357 0.343793 59 17 0 5.930319 -3.064439 0.358085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3474701 0.1011716 0.0847304 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.7006420596 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000016 -0.000050 0.000143 Rot= 1.000000 -0.000012 0.000014 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97474057 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15098069D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069152 -0.000032146 0.000043139 2 6 0.000161338 0.000215522 -0.000022161 3 6 0.000161396 0.000390670 -0.000088982 4 6 0.000427704 0.000331883 0.000012585 5 6 0.000365458 0.000237417 0.000175166 6 6 0.000135380 -0.000255809 0.000239029 7 1 0.000024247 0.000004598 -0.000018361 8 1 -0.000005424 0.000008188 -0.000128195 9 1 0.000035662 -0.000053898 0.000042572 10 1 -0.000020971 -0.000040101 -0.000023353 11 1 -0.000049329 0.000000958 -0.000057233 12 1 -0.000052026 0.000005169 -0.000031194 13 6 -0.000324760 -0.000713867 0.000324864 14 1 0.000037605 0.000104358 -0.000298810 15 1 0.000443798 0.000494862 0.000008348 16 1 0.000021384 -0.000092741 -0.000039853 17 6 0.000302856 0.000394912 0.000112522 18 1 0.000144377 -0.000257423 -0.000133646 19 1 -0.000168602 -0.000128274 -0.000013582 20 1 -0.000102453 -0.000001049 -0.000038374 21 6 0.000076615 0.000083240 0.000145891 22 1 -0.000240916 -0.000153826 -0.000060856 23 1 0.000124404 -0.000086183 0.000003223 24 1 -0.000036462 0.000409506 -0.000205181 25 6 -0.000182536 0.000200532 -0.000263691 26 1 0.000119757 -0.000065477 0.000121591 27 1 0.000024324 -0.000033398 -0.000084570 28 6 0.000000557 0.000077906 0.000005500 29 1 -0.000000616 -0.000012031 0.000026695 30 1 0.000016693 -0.000030288 0.000004198 31 6 0.000118627 -0.001834987 -0.000631080 32 1 0.000088304 0.000253581 0.000423695 33 6 -0.000598448 0.000723162 0.000371157 34 6 0.000138510 -0.000431529 -0.000122190 35 1 -0.000080362 0.000145832 0.000072832 36 1 -0.000049543 0.000082049 -0.000037998 37 1 0.000089390 -0.000019528 -0.000008805 38 6 -0.000997933 -0.001292539 0.002415131 39 1 0.000148292 0.000972065 -0.001511726 40 7 -0.001155798 -0.000126208 -0.000993753 41 1 0.001050525 -0.000322283 0.001936703 42 1 -0.000393824 0.000784891 -0.000073496 43 1 0.000606315 -0.000264290 -0.000701481 44 1 0.000181981 0.000185613 -0.000099238 45 1 0.000104738 0.000023928 0.000039465 46 6 0.000882486 0.000979974 -0.000570281 47 1 -0.000858115 -0.001377769 0.000038793 48 1 0.000012805 -0.000021930 -0.000444605 49 6 -0.000000923 0.000235987 -0.000158539 50 6 -0.000099868 0.000377077 0.000925647 51 1 -0.000068644 0.000223679 0.000059593 52 1 0.000076280 -0.000097216 -0.000050286 53 1 -0.000033906 -0.000129856 -0.000355159 54 6 -0.000042409 -0.000024986 -0.000200333 55 1 -0.000038713 -0.000079195 0.000061412 56 6 -0.000858672 -0.000611348 0.000630685 57 1 0.000119042 -0.000017856 -0.000545895 58 1 0.000199448 0.000231447 -0.000108379 59 17 -0.000048197 0.000429022 -0.000119150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415131 RMS 0.000461879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt273 Step number 1 out of a maximum of 20 Point Number: 273 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14315 NET REACTION COORDINATE UP TO THIS POINT = 39.29861 # OF POINTS ALONG THE PATH = 273 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.867799 0.045603 -0.203961 2 6 0 -2.570956 0.988676 -0.322622 3 6 0 -1.453916 0.335329 0.405669 4 6 0 -0.997206 -0.945378 -0.187394 5 6 0 -2.217494 -1.915482 -0.052345 6 6 0 -3.459660 -1.345866 -0.715989 7 1 0 -2.331486 0.922042 -1.391716 8 1 0 -0.768386 -0.842215 -1.250327 9 1 0 -0.131039 -1.359312 0.332456 10 1 0 -1.922488 -2.858025 -0.521898 11 1 0 -2.396407 -2.139961 1.003607 12 1 0 -3.286635 -1.282651 -1.798437 13 6 0 -4.946486 0.607243 -1.138485 14 1 0 -4.560744 0.787186 -2.147097 15 1 0 -5.752943 -0.125433 -1.215856 16 1 0 -5.384497 1.534334 -0.762837 17 6 0 -4.441975 -0.019203 1.213081 18 1 0 -4.691482 0.974012 1.594289 19 1 0 -5.364880 -0.603828 1.188613 20 1 0 -3.779904 -0.501537 1.934323 21 6 0 -1.243076 0.476711 1.870571 22 1 0 -0.174412 0.500021 2.104103 23 1 0 -1.731788 1.340926 2.314380 24 1 0 -1.622836 -0.428993 2.360378 25 6 0 -2.781041 2.455959 0.013247 26 1 0 -3.675400 2.835175 -0.483323 27 1 0 -2.930214 2.613531 1.085578 28 6 0 -1.561503 3.255873 -0.490661 29 1 0 -1.519899 3.183552 -1.581215 30 1 0 -1.693299 4.312278 -0.238292 31 6 0 0.442633 1.769415 -0.499474 32 1 0 0.133589 1.468330 -1.499608 33 6 0 -0.293225 2.742151 0.118373 34 6 0 0.128569 3.367898 1.409521 35 1 0 -0.729804 3.616676 2.039775 36 1 0 0.830420 2.761435 1.982000 37 1 0 0.630929 4.318181 1.186751 38 6 0 1.792211 1.289685 -0.039645 39 1 0 1.748098 0.912911 0.988228 40 7 0 -6.454064 -3.253730 -0.541103 41 1 0 -6.932528 -3.162511 -1.427859 42 1 0 -6.141880 -4.216380 -0.479496 43 1 0 -7.155192 -3.134555 0.180798 44 1 0 -4.311051 -2.024981 -0.577967 45 1 0 2.460135 2.159816 0.014436 46 6 0 2.428724 0.219078 -0.939465 47 1 0 1.864592 -0.717616 -0.857161 48 1 0 2.351540 0.540845 -1.985828 49 6 0 3.883976 -0.032577 -0.604950 50 6 0 4.864684 0.822474 -1.354064 51 1 0 4.602675 1.883914 -1.276215 52 1 0 5.891781 0.712476 -1.009783 53 1 0 4.842224 0.570922 -2.420593 54 6 0 4.200230 -0.968628 0.302349 55 1 0 3.392651 -1.550509 0.744941 56 6 0 5.557988 -1.344886 0.777525 57 1 0 5.631591 -1.290146 1.863164 58 1 0 6.349440 -0.742229 0.341931 59 17 0 5.929834 -3.063874 0.357600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3477427 0.1012279 0.0847783 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2036.2678961439 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000087 0.000043 -0.000027 Rot= 1.000000 -0.000007 0.000002 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97479950 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14578574D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407470 0.000179339 -0.000037240 2 6 -0.000213069 -0.000058039 -0.000106346 3 6 0.000565969 0.000484161 -0.000183298 4 6 0.000193766 0.000212977 -0.000020759 5 6 0.000486036 0.000163580 0.000048773 6 6 0.000431995 0.000104271 0.000012717 7 1 0.000002549 -0.000005530 -0.000010192 8 1 -0.000022536 -0.000013289 0.000030376 9 1 -0.000076702 0.000000931 -0.000028746 10 1 -0.000056971 0.000019728 0.000029446 11 1 -0.000019678 -0.000013033 0.000013122 12 1 -0.000013836 -0.000018930 0.000038621 13 6 0.000604106 0.000502772 -0.000407870 14 1 -0.000089738 -0.000126234 0.000402826 15 1 -0.000438279 -0.000499952 -0.000057911 16 1 -0.000004824 -0.000001187 0.000046207 17 6 0.000342936 -0.000269079 -0.000108238 18 1 -0.000114354 0.000268505 0.000099270 19 1 -0.000065721 0.000051133 0.000017180 20 1 -0.000044178 -0.000051765 -0.000014882 21 6 0.000227082 0.000213340 0.000261784 22 1 -0.000365969 -0.000165464 -0.000051610 23 1 0.000129129 -0.000143669 -0.000034770 24 1 -0.000067426 0.000322775 -0.000148994 25 6 -0.000061058 0.000079188 -0.000155790 26 1 0.000023312 -0.000004491 0.000030890 27 1 0.000053233 -0.000014404 -0.000054336 28 6 0.000027270 0.000132925 -0.000022966 29 1 -0.000011977 -0.000004275 -0.000005264 30 1 -0.000027523 0.000006487 -0.000003708 31 6 -0.001058009 0.000126581 0.000664271 32 1 0.000029169 0.000106309 0.000065621 33 6 0.000310021 -0.000853133 -0.000372496 34 6 0.000001646 -0.000047793 -0.000263796 35 1 0.000099429 0.000062487 -0.000054210 36 1 0.000044904 -0.000091550 0.000196083 37 1 0.000000203 -0.000104481 -0.000017241 38 6 -0.000274078 -0.000367594 -0.001413474 39 1 -0.000071564 -0.000842570 0.001616951 40 7 0.001592986 0.000105133 0.001772082 41 1 -0.001114680 0.000211123 -0.002064222 42 1 0.000313072 -0.000521771 -0.000107547 43 1 -0.000686993 0.000275131 0.000561868 44 1 -0.000050136 -0.000119222 0.000025831 45 1 0.000005156 0.000106561 -0.000248451 46 6 -0.001072958 -0.001220944 -0.000577814 47 1 0.000857544 0.001473799 0.000047463 48 1 -0.000001038 -0.000063564 0.000426867 49 6 0.000015296 0.000185636 -0.000141731 50 6 -0.000212906 0.000600084 0.000312494 51 1 0.000103686 -0.000195438 -0.000062595 52 1 0.000175636 -0.000060147 0.000069652 53 1 -0.000144205 0.000086356 0.000230904 54 6 -0.000634564 -0.000446028 -0.000101218 55 1 -0.000007942 0.000030019 0.000017527 56 6 -0.000550366 -0.000384754 -0.000604854 57 1 -0.000087561 0.000043545 0.001020684 58 1 0.000749446 0.000664806 -0.000337950 59 17 -0.000132208 -0.000111353 -0.000238993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064222 RMS 0.000444693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt274 Step number 1 out of a maximum of 20 Point Number: 274 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13970 NET REACTION COORDINATE UP TO THIS POINT = 39.43831 # OF POINTS ALONG THE PATH = 274 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865579 0.046449 -0.204091 2 6 0 -2.571226 0.989296 -0.323784 3 6 0 -1.450975 0.338763 0.404467 4 6 0 -0.994945 -0.943185 -0.187627 5 6 0 -2.213996 -1.913773 -0.051408 6 6 0 -3.456725 -1.345366 -0.715201 7 1 0 -2.331485 0.922954 -1.393021 8 1 0 -0.766710 -0.840380 -1.250831 9 1 0 -0.127692 -1.355731 0.331473 10 1 0 -1.918643 -2.856446 -0.520325 11 1 0 -2.392256 -2.137598 1.004782 12 1 0 -3.283645 -1.282931 -1.797611 13 6 0 -4.945358 0.606403 -1.138885 14 1 0 -4.560040 0.783582 -2.146844 15 1 0 -5.751789 -0.129251 -1.214329 16 1 0 -5.383821 1.533474 -0.763859 17 6 0 -4.440044 -0.018778 1.212923 18 1 0 -4.691498 0.974455 1.594206 19 1 0 -5.362070 -0.604768 1.188481 20 1 0 -3.778130 -0.500308 1.934389 21 6 0 -1.242810 0.478918 1.870256 22 1 0 -0.174794 0.497221 2.106509 23 1 0 -1.729034 1.344969 2.313030 24 1 0 -1.628603 -0.424810 2.358738 25 6 0 -2.781517 2.456650 0.011441 26 1 0 -3.675081 2.836152 -0.485511 27 1 0 -2.931132 2.614499 1.083227 28 6 0 -1.561314 3.256550 -0.490898 29 1 0 -1.518932 3.185776 -1.581558 30 1 0 -1.692185 4.312666 -0.236827 31 6 0 0.438521 1.765269 -0.497533 32 1 0 0.128697 1.466958 -1.497491 33 6 0 -0.294370 2.739809 0.118770 34 6 0 0.129345 3.366608 1.408541 35 1 0 -0.727475 3.613877 2.042036 36 1 0 0.834607 2.761802 1.980226 37 1 0 0.627846 4.318407 1.183275 38 6 0 1.787763 1.282901 -0.038633 39 1 0 1.738985 0.891441 0.989677 40 7 0 -6.452596 -3.253065 -0.539048 41 1 0 -6.941129 -3.156334 -1.425613 42 1 0 -6.138155 -4.216796 -0.485333 43 1 0 -7.150174 -3.137625 0.189677 44 1 0 -4.307033 -2.025875 -0.577072 45 1 0 2.453770 2.153527 0.024917 46 6 0 2.427389 0.218483 -0.943448 47 1 0 1.866444 -0.715492 -0.866736 48 1 0 2.352741 0.546703 -1.987060 49 6 0 3.882659 -0.032034 -0.605163 50 6 0 4.863959 0.826117 -1.349505 51 1 0 4.597696 1.886279 -1.273775 52 1 0 5.890018 0.720685 -0.998349 53 1 0 4.847559 0.573877 -2.415437 54 6 0 4.197188 -0.971234 0.300104 55 1 0 3.389515 -1.556233 0.738661 56 6 0 5.555479 -1.345375 0.778019 57 1 0 5.622500 -1.293637 1.866780 58 1 0 6.349361 -0.734715 0.348262 59 17 0 5.929735 -3.063668 0.357020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3480030 0.1012872 0.0848290 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2036.7515949803 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000010 0.000016 0.000144 Rot= 1.000000 -0.000018 0.000014 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97485730 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14785121D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079426 -0.000059466 0.000006015 2 6 0.000366719 0.000167019 -0.000110186 3 6 0.000298805 0.000442900 -0.000148815 4 6 0.000411903 0.000384845 -0.000154936 5 6 0.000503367 0.000249626 0.000093854 6 6 0.000389617 -0.000034238 0.000045407 7 1 -0.000007125 -0.000012963 0.000062255 8 1 -0.000038105 -0.000052821 0.000063137 9 1 -0.000063321 -0.000044347 0.000011121 10 1 -0.000059162 -0.000023416 0.000004233 11 1 -0.000056437 -0.000026739 0.000014244 12 1 -0.000001360 0.000014232 -0.000022417 13 6 -0.000335338 -0.000777494 0.000321234 14 1 0.000093198 0.000121080 -0.000314561 15 1 0.000355665 0.000422112 -0.000009455 16 1 -0.000046866 0.000000570 -0.000032552 17 6 0.000096486 0.000049598 -0.000094701 18 1 -0.000004936 -0.000001907 -0.000009802 19 1 -0.000089758 0.000066895 -0.000028404 20 1 0.000097251 -0.000085793 0.000100541 21 6 0.000175045 0.000229872 0.000077708 22 1 -0.000286105 -0.000133770 -0.000013735 23 1 0.000112662 -0.000093327 -0.000003486 24 1 -0.000026930 0.000273815 -0.000141110 25 6 0.000115867 0.000060176 -0.000244203 26 1 -0.000174984 0.000071550 -0.000102617 27 1 -0.000025015 -0.000006022 0.000235564 28 6 0.000085183 0.000038712 -0.000002312 29 1 -0.000002251 -0.000021828 0.000022707 30 1 -0.000006343 -0.000027986 -0.000001948 31 6 -0.000391091 -0.000836839 0.000284196 32 1 -0.000010560 -0.000171266 -0.000392865 33 6 -0.000343823 0.000277328 0.000283749 34 6 0.000208065 -0.000281987 0.000324971 35 1 0.000160176 0.000021455 -0.000256991 36 1 -0.000278001 0.000239866 -0.000204141 37 1 0.000056862 -0.000166178 0.000024888 38 6 -0.000869555 -0.001857637 0.001851635 39 1 0.000224278 0.000897878 -0.001535130 40 7 -0.001160271 0.000142668 -0.000814269 41 1 0.001045933 -0.000424302 0.001840086 42 1 -0.000277029 0.000477382 -0.000220887 43 1 0.000496714 -0.000131057 -0.000639596 44 1 -0.000089582 0.000020571 0.000045862 45 1 0.000165927 -0.000031154 0.000031019 46 6 0.000608060 0.001115915 -0.000212814 47 1 -0.000539494 -0.000915716 0.000111440 48 1 0.000007423 -0.000006782 -0.000143699 49 6 -0.000397118 -0.000262914 0.000022888 50 6 0.000311206 0.000526388 0.000897956 51 1 0.000011123 0.000031530 -0.000030086 52 1 -0.000275468 -0.000051903 -0.000251833 53 1 -0.000028325 -0.000005993 -0.000084504 54 6 -0.000100118 0.000069669 -0.000531142 55 1 0.000097999 0.000075354 -0.000024666 56 6 0.000368087 0.000939395 0.000454184 57 1 0.000030276 0.000005818 -0.000629094 58 1 -0.001078283 -0.001167939 0.000519441 59 17 0.000089433 0.000279568 -0.000343375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857637 RMS 0.000431736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt275 Step number 1 out of a maximum of 20 Point Number: 275 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14090 NET REACTION COORDINATE UP TO THIS POINT = 39.57921 # OF POINTS ALONG THE PATH = 275 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.863646 0.046318 -0.204043 2 6 0 -2.569690 0.990639 -0.325008 3 6 0 -1.447348 0.342605 0.402918 4 6 0 -0.991683 -0.940335 -0.188292 5 6 0 -2.209656 -1.911645 -0.050579 6 6 0 -3.453410 -1.345369 -0.714337 7 1 0 -2.330768 0.924179 -1.394224 8 1 0 -0.763959 -0.839178 -1.251547 9 1 0 -0.124413 -1.352177 0.330794 10 1 0 -1.914239 -2.854716 -0.518604 11 1 0 -2.387716 -2.134953 1.005766 12 1 0 -3.280937 -1.283623 -1.796939 13 6 0 -4.944625 0.603961 -1.138842 14 1 0 -4.559774 0.781580 -2.147844 15 1 0 -5.750360 -0.130823 -1.213693 16 1 0 -5.383627 1.531523 -0.764836 17 6 0 -4.438340 -0.018538 1.212913 18 1 0 -4.690554 0.974710 1.593817 19 1 0 -5.360144 -0.604465 1.188233 20 1 0 -3.775954 -0.499405 1.934773 21 6 0 -1.241790 0.481763 1.869352 22 1 0 -0.174701 0.495408 2.108591 23 1 0 -1.725224 1.349576 2.311392 24 1 0 -1.633133 -0.419918 2.356686 25 6 0 -2.781965 2.457714 0.009750 26 1 0 -3.674849 2.836890 -0.490052 27 1 0 -2.934388 2.615572 1.081689 28 6 0 -1.561000 3.257524 -0.490879 29 1 0 -1.518118 3.187523 -1.581472 30 1 0 -1.691113 4.313354 -0.235607 31 6 0 0.433845 1.759503 -0.496147 32 1 0 0.124610 1.460575 -1.496944 33 6 0 -0.295483 2.738422 0.118890 34 6 0 0.129821 3.364553 1.408048 35 1 0 -0.726505 3.608343 2.042392 36 1 0 0.838076 2.762453 1.977219 37 1 0 0.624586 4.317957 1.181690 38 6 0 1.782338 1.274624 -0.035990 39 1 0 1.733524 0.882604 0.987016 40 7 0 -6.452598 -3.251727 -0.537647 41 1 0 -6.941395 -3.153344 -1.419711 42 1 0 -6.139921 -4.215925 -0.489188 43 1 0 -7.147019 -3.137818 0.192610 44 1 0 -4.303322 -2.026084 -0.574740 45 1 0 2.448500 2.145137 0.033470 46 6 0 2.426196 0.217830 -0.944935 47 1 0 1.866462 -0.720252 -0.876004 48 1 0 2.353046 0.552227 -1.987004 49 6 0 3.880919 -0.032006 -0.605904 50 6 0 4.862929 0.829751 -1.345600 51 1 0 4.595808 1.889270 -1.268198 52 1 0 5.887409 0.723806 -0.994595 53 1 0 4.848045 0.581173 -2.411629 54 6 0 4.195038 -0.972035 0.297959 55 1 0 3.386881 -1.558830 0.733198 56 6 0 5.551924 -1.345225 0.779845 57 1 0 5.616615 -1.294306 1.868041 58 1 0 6.345076 -0.740678 0.350898 59 17 0 5.929467 -3.063288 0.356059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3483327 0.1013517 0.0848861 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2037.4293939220 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000008 -0.000017 0.000031 Rot= 1.000000 -0.000004 0.000006 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97493553 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14596826D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301481 0.000132286 -0.000116825 2 6 -0.000220276 -0.000018977 0.000059222 3 6 0.000376114 0.000565668 -0.000247116 4 6 0.000177956 0.000210582 -0.000041090 5 6 0.000415351 0.000187738 0.000111875 6 6 0.000335655 0.000025544 0.000112470 7 1 0.000014843 -0.000014265 -0.000054940 8 1 0.000002219 0.000013077 -0.000058664 9 1 0.000121538 -0.000072321 0.000071617 10 1 -0.000012277 -0.000029937 -0.000012935 11 1 -0.000019448 0.000002984 0.000025130 12 1 -0.000031500 0.000004913 0.000015177 13 6 0.000318201 0.000183360 -0.000154861 14 1 -0.000066979 -0.000037101 0.000176623 15 1 -0.000095730 -0.000156105 -0.000030824 16 1 0.000035424 -0.000128629 -0.000026912 17 6 0.000355446 0.000118828 0.000007610 18 1 0.000036264 -0.000015711 -0.000028856 19 1 -0.000167142 -0.000068352 0.000005983 20 1 -0.000081226 -0.000035431 -0.000001063 21 6 0.000131517 0.000178947 0.000093721 22 1 -0.000109933 -0.000132445 0.000003184 23 1 0.000018787 -0.000022949 0.000004762 24 1 -0.000048072 0.000183125 -0.000085756 25 6 -0.000247741 0.000117618 -0.000209341 26 1 0.000145957 -0.000063729 0.000141217 27 1 0.000057007 -0.000019437 -0.000126928 28 6 0.000052911 0.000129857 0.000030143 29 1 0.000002599 0.000001857 -0.000022902 30 1 0.000008756 0.000015633 -0.000001097 31 6 -0.000402677 -0.001027126 0.000117269 32 1 0.000075070 0.000132515 0.000120697 33 6 -0.000165867 -0.000116575 0.000011871 34 6 0.000198732 -0.000037722 -0.000238251 35 1 -0.000105076 0.000204620 0.000085671 36 1 -0.000000067 -0.000125474 0.000074835 37 1 0.000037851 -0.000071656 0.000047886 38 6 -0.000456038 0.000057719 -0.000424793 39 1 -0.000117766 -0.000487359 0.001093695 40 7 0.000828668 -0.000319748 0.000856983 41 1 -0.000522847 0.000200956 -0.000934941 42 1 -0.000016519 0.000209471 0.000099281 43 1 -0.000182083 -0.000020394 0.000146523 44 1 -0.000019311 -0.000043413 -0.000020042 45 1 -0.000061579 0.000000477 -0.000176961 46 6 -0.000318709 -0.000575768 -0.000835109 47 1 0.000193752 0.000386973 0.000031745 48 1 -0.000023040 -0.000073580 0.000035112 49 6 -0.000062672 0.000305628 0.000004107 50 6 -0.000626565 0.000457287 0.000790148 51 1 -0.000056153 0.000208373 0.000128228 52 1 0.000631515 -0.000145483 0.000186567 53 1 -0.000044276 -0.000171086 -0.000601709 54 6 -0.000236780 -0.000320043 -0.000054630 55 1 0.000096911 0.000051649 0.000013410 56 6 -0.001200294 -0.001084724 0.000419615 57 1 0.000077196 -0.000010763 -0.000196950 58 1 0.000813697 0.000890188 -0.000337009 59 17 -0.000142774 0.000268431 -0.000081873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200294 RMS 0.000304034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt276 Step number 1 out of a maximum of 20 Point Number: 276 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14044 NET REACTION COORDINATE UP TO THIS POINT = 39.71965 # OF POINTS ALONG THE PATH = 276 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.861435 0.046825 -0.204517 2 6 0 -2.569917 0.991670 -0.326039 3 6 0 -1.444271 0.346430 0.401508 4 6 0 -0.988770 -0.937990 -0.188549 5 6 0 -2.205724 -1.909854 -0.049420 6 6 0 -3.450352 -1.345234 -0.713447 7 1 0 -2.330788 0.925307 -1.395459 8 1 0 -0.761637 -0.837770 -1.252190 9 1 0 -0.120146 -1.348413 0.330346 10 1 0 -1.910112 -2.853329 -0.516638 11 1 0 -2.383279 -2.132353 1.007273 12 1 0 -3.278370 -1.284451 -1.796178 13 6 0 -4.943209 0.602593 -1.139538 14 1 0 -4.559005 0.778630 -2.148685 15 1 0 -5.748718 -0.132975 -1.213246 16 1 0 -5.382192 1.530186 -0.766394 17 6 0 -4.436677 -0.018118 1.212462 18 1 0 -4.688178 0.974825 1.593682 19 1 0 -5.358756 -0.603639 1.187240 20 1 0 -3.775863 -0.500028 1.934488 21 6 0 -1.241382 0.484068 1.868870 22 1 0 -0.174718 0.491786 2.110645 23 1 0 -1.721487 1.354203 2.310242 24 1 0 -1.639191 -0.415202 2.354961 25 6 0 -2.782632 2.458728 0.008091 26 1 0 -3.674782 2.838241 -0.491412 27 1 0 -2.935075 2.616424 1.079638 28 6 0 -1.560831 3.258688 -0.491023 29 1 0 -1.517063 3.190128 -1.581747 30 1 0 -1.689827 4.314286 -0.234128 31 6 0 0.428987 1.752070 -0.493525 32 1 0 0.120541 1.455471 -1.494917 33 6 0 -0.296842 2.737136 0.119239 34 6 0 0.131200 3.363950 1.407216 35 1 0 -0.724349 3.607798 2.044152 36 1 0 0.841693 2.761184 1.973807 37 1 0 0.624681 4.318061 1.180368 38 6 0 1.777412 1.268013 -0.033666 39 1 0 1.725086 0.864696 0.988708 40 7 0 -6.451443 -3.251087 -0.535737 41 1 0 -6.945304 -3.148137 -1.416605 42 1 0 -6.137091 -4.214007 -0.492230 43 1 0 -7.143173 -3.141883 0.198364 44 1 0 -4.299723 -2.026803 -0.573209 45 1 0 2.441095 2.138802 0.042974 46 6 0 2.425111 0.217162 -0.949292 47 1 0 1.867199 -0.721056 -0.887174 48 1 0 2.354214 0.557965 -1.989062 49 6 0 3.879360 -0.031651 -0.606118 50 6 0 4.861861 0.833228 -1.340949 51 1 0 4.590810 1.892032 -1.261464 52 1 0 5.886464 0.730283 -0.984700 53 1 0 4.853756 0.586161 -2.409232 54 6 0 4.192545 -0.973604 0.296404 55 1 0 3.384851 -1.561628 0.729307 56 6 0 5.548584 -1.347154 0.779322 57 1 0 5.613416 -1.296390 1.866412 58 1 0 6.342616 -0.735392 0.353573 59 17 0 5.929149 -3.062645 0.355549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3486010 0.1014161 0.0849398 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2037.9606054786 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000060 0.000029 0.000088 Rot= 1.000000 -0.000016 0.000009 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97500058 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14289340D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131509 -0.000002076 0.000055040 2 6 0.000220113 -0.000038631 -0.000133317 3 6 0.000492932 0.000593976 -0.000258486 4 6 0.000259360 0.000195278 -0.000027128 5 6 0.000458698 0.000177971 0.000125085 6 6 0.000272098 -0.000067354 0.000132138 7 1 -0.000003165 0.000017413 0.000038190 8 1 -0.000009312 -0.000005484 0.000032934 9 1 -0.000118279 0.000015612 -0.000048948 10 1 -0.000021953 -0.000009006 0.000003989 11 1 -0.000029662 0.000010527 -0.000036485 12 1 0.000010559 0.000007270 0.000001638 13 6 0.000150246 -0.000222064 -0.000032555 14 1 0.000024619 0.000054004 -0.000032320 15 1 0.000023441 -0.000007566 0.000005505 16 1 -0.000066813 0.000027628 -0.000001404 17 6 0.000182539 -0.000014147 -0.000222625 18 1 -0.000041921 0.000183340 0.000044240 19 1 -0.000187371 -0.000013469 -0.000024071 20 1 0.000149874 -0.000108364 0.000112316 21 6 0.000203971 0.000267971 0.000048349 22 1 -0.000190734 -0.000089936 0.000030681 23 1 0.000048658 -0.000069361 -0.000020471 24 1 -0.000052885 0.000106353 -0.000057416 25 6 0.000119217 0.000009526 -0.000142211 26 1 -0.000152181 0.000067682 -0.000098928 27 1 -0.000013426 0.000019252 0.000145675 28 6 0.000042783 0.000109827 -0.000059348 29 1 -0.000017498 -0.000017731 0.000032164 30 1 -0.000014177 -0.000031553 -0.000000891 31 6 -0.001082037 0.000148857 0.000504669 32 1 -0.000048070 -0.000005503 0.000001260 33 6 0.000283485 -0.000635120 -0.000235419 34 6 0.000027010 -0.000233400 0.000108954 35 1 0.000343147 0.000006563 -0.000240862 36 1 -0.000283307 0.000141070 0.000025144 37 1 0.000015207 -0.000180894 -0.000061541 38 6 -0.000762042 -0.001970645 0.001045470 39 1 0.000210992 0.000550935 -0.000962018 40 7 -0.000434707 0.000753562 -0.000116634 41 1 0.000314077 -0.000142028 0.000505280 42 1 0.000193115 -0.000566402 -0.000089388 43 1 0.000033085 0.000018520 -0.000132206 44 1 0.000080969 0.000085522 -0.000009061 45 1 0.000221666 0.000205901 0.000053512 46 6 0.000034329 0.000431197 0.000054214 47 1 -0.000205773 -0.000252181 0.000069245 48 1 0.000017639 0.000030194 -0.000114166 49 6 -0.000106595 -0.000081432 -0.000133294 50 6 0.000394330 0.000498834 0.000236334 51 1 0.000057444 -0.000023345 -0.000090038 52 1 -0.000317980 -0.000065836 -0.000172055 53 1 -0.000158739 0.000131812 0.000546241 54 6 -0.000261776 -0.000018440 -0.000400598 55 1 -0.000294136 -0.000172865 0.000085825 56 6 0.000671156 0.000965620 -0.000633079 57 1 -0.000122894 -0.000053130 0.000616330 58 1 -0.000681705 -0.000730275 0.000258678 59 17 -0.000009126 -0.000003978 -0.000332139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970645 RMS 0.000315933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt277 Step number 1 out of a maximum of 20 Point Number: 277 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14512 NET REACTION COORDINATE UP TO THIS POINT = 39.86477 # OF POINTS ALONG THE PATH = 277 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.859142 0.047361 -0.204672 2 6 0 -2.568748 0.992615 -0.327480 3 6 0 -1.439999 0.350501 0.399696 4 6 0 -0.985731 -0.935547 -0.189067 5 6 0 -2.201610 -1.907753 -0.047958 6 6 0 -3.446910 -1.344942 -0.712177 7 1 0 -2.330017 0.926757 -1.397002 8 1 0 -0.759372 -0.836720 -1.253020 9 1 0 -0.116654 -1.345116 0.329346 10 1 0 -1.905977 -2.851840 -0.513952 11 1 0 -2.378942 -2.128864 1.008940 12 1 0 -3.274991 -1.284857 -1.794948 13 6 0 -4.941547 0.600974 -1.140244 14 1 0 -4.557577 0.776811 -2.149634 15 1 0 -5.746381 -0.136055 -1.213021 16 1 0 -5.381931 1.528761 -0.767911 17 6 0 -4.435127 -0.017202 1.211914 18 1 0 -4.686994 0.976038 1.593050 19 1 0 -5.357664 -0.602584 1.186009 20 1 0 -3.774463 -0.499471 1.934395 21 6 0 -1.240111 0.486778 1.867985 22 1 0 -0.174613 0.489065 2.113326 23 1 0 -1.717249 1.358711 2.308539 24 1 0 -1.644250 -0.410303 2.352410 25 6 0 -2.782979 2.459441 0.006544 26 1 0 -3.674760 2.838904 -0.494379 27 1 0 -2.936898 2.617064 1.078142 28 6 0 -1.560534 3.259460 -0.490924 29 1 0 -1.516365 3.192151 -1.581609 30 1 0 -1.688439 4.314729 -0.232284 31 6 0 0.423770 1.747509 -0.492052 32 1 0 0.114812 1.453064 -1.493555 33 6 0 -0.298096 2.734171 0.119800 34 6 0 0.131391 3.361360 1.406730 35 1 0 -0.722993 3.603622 2.045135 36 1 0 0.843400 2.760212 1.973457 37 1 0 0.621790 4.316496 1.178094 38 6 0 1.771612 1.259472 -0.032319 39 1 0 1.719878 0.854747 0.985471 40 7 0 -6.450967 -3.249693 -0.533761 41 1 0 -6.947299 -3.142993 -1.411902 42 1 0 -6.135336 -4.214295 -0.496922 43 1 0 -7.139969 -3.144623 0.203495 44 1 0 -4.295372 -2.026739 -0.571599 45 1 0 2.434539 2.131333 0.049998 46 6 0 2.423296 0.215826 -0.951105 47 1 0 1.866849 -0.724535 -0.895591 48 1 0 2.354509 0.562167 -1.989633 49 6 0 3.877763 -0.031121 -0.606209 50 6 0 4.860649 0.837511 -1.336816 51 1 0 4.589216 1.895754 -1.256061 52 1 0 5.883918 0.733143 -0.981287 53 1 0 4.851080 0.593168 -2.403824 54 6 0 4.189834 -0.975390 0.294199 55 1 0 3.380876 -1.567651 0.722454 56 6 0 5.545882 -1.346359 0.780777 57 1 0 5.605072 -1.298953 1.870145 58 1 0 6.339592 -0.736886 0.357247 59 17 0 5.928926 -3.062335 0.354609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3489639 0.1014865 0.0850026 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2038.6633168135 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000033 -0.000015 0.000059 Rot= 1.000000 -0.000010 0.000009 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97506994 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14166464D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268967 -0.000007560 -0.000047755 2 6 0.000100442 0.000057264 0.000052049 3 6 0.000284516 0.000571547 -0.000238077 4 6 0.000289659 0.000204462 -0.000098632 5 6 0.000415738 0.000216529 0.000092701 6 6 0.000408179 0.000119264 0.000018404 7 1 -0.000011017 -0.000015573 0.000015376 8 1 0.000003451 -0.000006406 0.000028080 9 1 0.000017299 -0.000016909 0.000006656 10 1 -0.000007994 -0.000000043 0.000006684 11 1 -0.000009894 -0.000020764 0.000044339 12 1 0.000013653 0.000004610 -0.000023304 13 6 -0.000141121 -0.000165739 -0.000022806 14 1 -0.000009256 0.000013892 0.000020143 15 1 0.000216661 0.000207636 -0.000022038 16 1 0.000046639 -0.000222184 -0.000078882 17 6 0.000123080 -0.000024843 0.000025429 18 1 0.000033968 -0.000006792 -0.000011250 19 1 0.000018351 0.000069443 0.000006933 20 1 -0.000056044 0.000015902 -0.000022703 21 6 0.000123664 0.000197143 -0.000057315 22 1 0.000016577 -0.000075213 0.000038484 23 1 -0.000043713 0.000037297 0.000015411 24 1 -0.000075261 0.000025903 -0.000017618 25 6 -0.000060504 0.000101644 -0.000151254 26 1 0.000029298 -0.000001562 0.000015106 27 1 0.000003632 -0.000011277 -0.000016686 28 6 0.000074669 0.000039069 0.000086011 29 1 0.000017621 -0.000005429 -0.000017855 30 1 0.000022364 -0.000041072 0.000001546 31 6 -0.000052119 -0.001481072 0.000069051 32 1 -0.000010566 -0.000085407 -0.000223701 33 6 -0.000627449 0.000752846 0.000324819 34 6 0.000217547 -0.000400778 0.000297417 35 1 0.000072254 0.000134295 -0.000143957 36 1 -0.000279849 0.000205075 -0.000181579 37 1 0.000115673 -0.000145210 -0.000034729 38 6 -0.000374457 0.000243374 -0.000524093 39 1 -0.000140125 -0.000504343 0.001121522 40 7 0.000449899 -0.000743845 0.000404197 41 1 -0.000072692 -0.000009054 -0.000060054 42 1 -0.000298511 0.000871871 -0.000028622 43 1 0.000027839 -0.000052695 -0.000151773 44 1 -0.000141619 -0.000112118 0.000049853 45 1 -0.000021686 -0.000107128 -0.000125528 46 6 -0.000043691 -0.000181594 -0.000738338 47 1 0.000117492 0.000099571 0.000010053 48 1 -0.000047259 -0.000091997 0.000117155 49 6 -0.000347078 0.000054633 0.000069432 50 6 -0.000686026 0.000357203 0.000882126 51 1 -0.000014370 0.000167025 0.000134695 52 1 0.000506704 -0.000102857 0.000128547 53 1 0.000032108 -0.000118854 -0.000656678 54 6 -0.000415004 -0.000351487 -0.000051396 55 1 0.000498494 0.000345586 -0.000203104 56 6 -0.000977815 -0.000749591 0.000756793 57 1 0.000107940 0.000058146 -0.000646239 58 1 0.000351362 0.000386098 -0.000070394 59 17 -0.000060622 0.000302068 -0.000172650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481072 RMS 0.000298110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt278 Step number 1 out of a maximum of 20 Point Number: 278 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14481 NET REACTION COORDINATE UP TO THIS POINT = 40.00958 # OF POINTS ALONG THE PATH = 278 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.856954 0.047281 -0.204942 2 6 0 -2.567738 0.993946 -0.328347 3 6 0 -1.436229 0.354699 0.398107 4 6 0 -0.982660 -0.932927 -0.189650 5 6 0 -2.197327 -1.905685 -0.046719 6 6 0 -3.443558 -1.345085 -0.711346 7 1 0 -2.329621 0.928248 -1.398034 8 1 0 -0.756714 -0.835387 -1.253738 9 1 0 -0.112731 -1.341295 0.328357 10 1 0 -1.901336 -2.850374 -0.511113 11 1 0 -2.374129 -2.125630 1.010632 12 1 0 -3.271947 -1.286174 -1.794247 13 6 0 -4.940236 0.598835 -1.140927 14 1 0 -4.556146 0.773874 -2.150564 15 1 0 -5.744308 -0.137444 -1.213661 16 1 0 -5.380552 1.526487 -0.769749 17 6 0 -4.433601 -0.016840 1.211569 18 1 0 -4.683721 0.976526 1.592932 19 1 0 -5.357004 -0.599812 1.184873 20 1 0 -3.774531 -0.500405 1.934217 21 6 0 -1.239517 0.489141 1.867393 22 1 0 -0.174716 0.486662 2.115981 23 1 0 -1.714223 1.362878 2.307308 24 1 0 -1.649458 -0.405980 2.350220 25 6 0 -2.783251 2.460533 0.005132 26 1 0 -3.674215 2.840076 -0.497460 27 1 0 -2.938794 2.618225 1.076532 28 6 0 -1.560331 3.260871 -0.490926 29 1 0 -1.515511 3.194712 -1.581648 30 1 0 -1.687793 4.315629 -0.230714 31 6 0 0.418573 1.739470 -0.489543 32 1 0 0.110191 1.444891 -1.491910 33 6 0 -0.299369 2.734919 0.119629 34 6 0 0.132158 3.359814 1.406203 35 1 0 -0.722225 3.602502 2.044181 36 1 0 0.844332 2.758362 1.970573 37 1 0 0.624130 4.314796 1.177321 38 6 0 1.766785 1.253071 -0.029181 39 1 0 1.710763 0.836783 0.988610 40 7 0 -6.450116 -3.249054 -0.532278 41 1 0 -6.950079 -3.140170 -1.407832 42 1 0 -6.135712 -4.211594 -0.499029 43 1 0 -7.136351 -3.145608 0.206989 44 1 0 -4.291563 -2.028035 -0.569235 45 1 0 2.428797 2.124540 0.060885 46 6 0 2.422232 0.215666 -0.954312 47 1 0 1.868084 -0.726023 -0.905094 48 1 0 2.354164 0.567727 -1.990229 49 6 0 3.875631 -0.031261 -0.607047 50 6 0 4.858671 0.840108 -1.333091 51 1 0 4.585799 1.897841 -1.248317 52 1 0 5.882181 0.736248 -0.974967 53 1 0 4.853226 0.600154 -2.402406 54 6 0 4.187490 -0.976456 0.292257 55 1 0 3.379571 -1.567801 0.718855 56 6 0 5.542062 -1.347980 0.781224 57 1 0 5.600422 -1.300217 1.869149 58 1 0 6.336667 -0.735033 0.361048 59 17 0 5.928758 -3.061717 0.353910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3492335 0.1015555 0.0850607 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2039.2702608286 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000021 -0.000003 0.000096 Rot= 1.000000 -0.000010 0.000011 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97513436 A.U. after 13 cycles NFock= 13 Conv=0.74D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13747161D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287191 0.000105849 -0.000038740 2 6 -0.000128368 -0.000092365 -0.000070167 3 6 0.000585632 0.000570907 -0.000245076 4 6 0.000194230 0.000141394 -0.000001496 5 6 0.000460311 0.000198028 0.000169094 6 6 0.000209754 -0.000119908 0.000205507 7 1 0.000005561 -0.000003468 -0.000003648 8 1 -0.000006698 0.000012109 -0.000032860 9 1 0.000019261 -0.000011796 0.000019591 10 1 -0.000005941 -0.000042918 -0.000040828 11 1 -0.000020627 0.000008557 -0.000022682 12 1 -0.000014820 0.000011597 -0.000010408 13 6 0.000589642 0.000100233 -0.000235114 14 1 -0.000028763 0.000034801 0.000083426 15 1 -0.000230431 -0.000321550 0.000013988 16 1 -0.000103685 0.000104507 0.000038571 17 6 0.000324847 0.000151494 -0.000152194 18 1 -0.000003516 0.000140121 0.000028748 19 1 -0.000252037 -0.000157834 0.000013593 20 1 0.000059553 -0.000082233 0.000060868 21 6 0.000152613 0.000262836 -0.000030313 22 1 -0.000033723 -0.000056892 0.000037307 23 1 -0.000025524 -0.000018810 -0.000006230 24 1 -0.000065350 -0.000004769 0.000003350 25 6 -0.000204267 0.000059828 -0.000156118 26 1 0.000087316 -0.000033079 0.000075117 27 1 0.000018335 0.000008476 -0.000055489 28 6 -0.000032915 0.000280841 -0.000093884 29 1 -0.000013110 -0.000000852 -0.000000508 30 1 -0.000033845 0.000075686 -0.000015597 31 6 -0.001270171 0.000529804 0.000618483 32 1 0.000056666 0.000124578 0.000262268 33 6 0.000650742 -0.001675553 -0.000579067 34 6 0.000195123 0.000401413 -0.000280155 35 1 0.000126293 0.000235669 0.000032748 36 1 -0.000033451 -0.000189110 0.000197233 37 1 -0.000153505 -0.000365069 0.000056647 38 6 -0.000662418 -0.001768658 0.001449054 39 1 0.000237922 0.000738488 -0.001411713 40 7 -0.000011396 0.001102517 0.000112255 41 1 -0.000083556 0.000067916 -0.000285034 42 1 0.000457607 -0.001166493 0.000047498 43 1 -0.000256470 0.000058246 0.000293082 44 1 0.000129360 0.000142948 -0.000058551 45 1 -0.000126158 -0.000066824 0.000059881 46 6 -0.000310230 -0.000068475 0.000151601 47 1 -0.000130573 -0.000006340 0.000015483 48 1 0.000029013 0.000093083 -0.000237734 49 6 0.000029015 0.000135157 -0.000132741 50 6 0.000252708 0.000473751 0.000343121 51 1 0.000010535 0.000103979 0.000022505 52 1 -0.000113810 -0.000071419 -0.000108017 53 1 -0.000084124 0.000017612 0.000160832 54 6 0.000020572 0.000081923 -0.000296190 55 1 -0.000533726 -0.000422561 0.000214592 56 6 0.000126839 0.000356641 -0.000394268 57 1 -0.000058946 -0.000075793 0.000380312 58 1 -0.000216705 -0.000203461 0.000061971 59 17 -0.000067779 0.000095241 -0.000233905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768658 RMS 0.000354925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt279 Step number 1 out of a maximum of 20 Point Number: 279 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14559 NET REACTION COORDINATE UP TO THIS POINT = 40.15517 # OF POINTS ALONG THE PATH = 279 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.854379 0.048193 -0.205402 2 6 0 -2.567682 0.994539 -0.329460 3 6 0 -1.432115 0.358582 0.396456 4 6 0 -0.979610 -0.930839 -0.190170 5 6 0 -2.193251 -1.903858 -0.045256 6 6 0 -3.440345 -1.344845 -0.710081 7 1 0 -2.329272 0.929352 -1.399264 8 1 0 -0.754677 -0.834197 -1.254771 9 1 0 -0.108214 -1.337792 0.327093 10 1 0 -1.897092 -2.849108 -0.508717 11 1 0 -2.369329 -2.122445 1.012520 12 1 0 -3.268822 -1.286889 -1.793099 13 6 0 -4.938140 0.597658 -1.142222 14 1 0 -4.554134 0.772489 -2.151704 15 1 0 -5.741417 -0.141660 -1.214128 16 1 0 -5.380697 1.525230 -0.771648 17 6 0 -4.431948 -0.015728 1.210878 18 1 0 -4.681102 0.977889 1.592765 19 1 0 -5.356302 -0.598325 1.183719 20 1 0 -3.773874 -0.500931 1.933545 21 6 0 -1.238341 0.491437 1.866726 22 1 0 -0.174534 0.484240 2.118819 23 1 0 -1.710886 1.366663 2.305845 24 1 0 -1.653968 -0.401812 2.347822 25 6 0 -2.784169 2.461188 0.003461 26 1 0 -3.674506 2.840744 -0.499437 27 1 0 -2.940288 2.619054 1.074603 28 6 0 -1.560249 3.261626 -0.490955 29 1 0 -1.514714 3.197254 -1.581794 30 1 0 -1.685932 4.316309 -0.228736 31 6 0 0.413498 1.735015 -0.487368 32 1 0 0.105098 1.442270 -1.489574 33 6 0 -0.300984 2.730127 0.120546 34 6 0 0.133258 3.358809 1.405352 35 1 0 -0.719873 3.605011 2.045677 36 1 0 0.844480 2.755040 1.970886 37 1 0 0.624610 4.312622 1.174742 38 6 0 1.761035 1.244884 -0.027544 39 1 0 1.707043 0.828745 0.984684 40 7 0 -6.449899 -3.247575 -0.530236 41 1 0 -6.953532 -3.134190 -1.404208 42 1 0 -6.132741 -4.212310 -0.503605 43 1 0 -7.133889 -3.149197 0.213431 44 1 0 -4.287560 -2.027753 -0.567648 45 1 0 2.420181 2.116772 0.066042 46 6 0 2.419983 0.213889 -0.956381 47 1 0 1.867151 -0.728838 -0.913677 48 1 0 2.354156 0.572463 -1.991431 49 6 0 3.874089 -0.030688 -0.607052 50 6 0 4.857935 0.844509 -1.328688 51 1 0 4.583010 1.901713 -1.241518 52 1 0 5.880558 0.740578 -0.969023 53 1 0 4.854606 0.606589 -2.398574 54 6 0 4.185007 -0.977994 0.290599 55 1 0 3.375786 -1.574429 0.712610 56 6 0 5.539500 -1.347959 0.781460 57 1 0 5.595307 -1.302549 1.870113 58 1 0 6.333498 -0.733692 0.363388 59 17 0 5.928491 -3.061218 0.353090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3495844 0.1016215 0.0851192 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2039.8988024351 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000018 0.000023 0.000042 Rot= 1.000000 -0.000012 0.000007 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97520234 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13479154D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089254 -0.000119358 0.000042694 2 6 0.000417098 0.000153785 -0.000085141 3 6 0.000236256 0.000489165 -0.000203884 4 6 0.000446830 0.000296052 -0.000090443 5 6 0.000443234 0.000207019 0.000168737 6 6 0.000481249 0.000113006 0.000073043 7 1 -0.000012042 -0.000002450 0.000035882 8 1 -0.000020453 -0.000022354 0.000073275 9 1 -0.000150058 0.000011338 -0.000048493 10 1 -0.000037925 0.000024217 0.000007924 11 1 -0.000035343 -0.000024595 -0.000050923 12 1 0.000000223 0.000008291 -0.000001280 13 6 -0.000292834 -0.000369311 0.000027821 14 1 -0.000002142 0.000046581 -0.000043474 15 1 0.000375264 0.000392780 -0.000005859 16 1 0.000055907 -0.000263263 -0.000091327 17 6 0.000030671 -0.000039060 -0.000060838 18 1 0.000005398 0.000008903 0.000000256 19 1 0.000068254 0.000100240 -0.000007524 20 1 0.000025048 0.000013202 0.000014202 21 6 0.000126276 0.000240942 -0.000082333 22 1 0.000017346 -0.000039392 0.000025462 23 1 -0.000044382 0.000040694 0.000018992 24 1 -0.000075012 -0.000052749 0.000007694 25 6 0.000107961 0.000119232 -0.000140783 26 1 -0.000090273 0.000033916 -0.000069365 27 1 -0.000012615 -0.000005383 0.000052060 28 6 0.000091260 -0.000092509 0.000109023 29 1 0.000002560 -0.000033393 0.000028687 30 1 0.000038852 -0.000128648 0.000002326 31 6 0.000050994 -0.001986932 -0.000157489 32 1 -0.000016063 -0.000004817 -0.000157754 33 6 -0.000901258 0.001660483 0.000653058 34 6 -0.000319041 -0.000927332 0.000706600 35 1 0.000539060 -0.000098457 -0.000539302 36 1 -0.000419428 0.000512658 -0.000204814 37 1 0.000300861 -0.000071082 -0.000223972 38 6 -0.000686155 -0.000201376 -0.001237360 39 1 -0.000196809 -0.000730447 0.001506767 40 7 -0.000107140 -0.000781417 0.000261984 41 1 0.000242149 -0.000119117 0.000477684 42 1 -0.000414172 0.001095684 -0.000038012 43 1 0.000387392 -0.000131167 -0.000538622 44 1 -0.000116941 -0.000074953 0.000035182 45 1 0.000475442 0.000491618 -0.000006701 46 6 0.000016309 0.000266127 -0.000756180 47 1 0.000016989 -0.000088472 -0.000024397 48 1 -0.000014726 -0.000231444 0.000431671 49 6 -0.000262510 -0.000001762 -0.000023465 50 6 -0.000366059 0.000317301 0.000360947 51 1 0.000092247 -0.000024965 -0.000016375 52 1 0.000053614 -0.000051677 -0.000009841 53 1 -0.000074288 0.000108146 0.000216532 54 6 -0.000676517 -0.000468567 -0.000101148 55 1 0.000475963 0.000358554 -0.000206814 56 6 -0.000367088 -0.000109283 0.000121473 57 1 -0.000005036 0.000029290 0.000041413 58 1 0.000039667 -0.000037846 -0.000006583 59 17 -0.000033312 0.000194356 -0.000270891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986932 RMS 0.000367393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt280 Step number 1 out of a maximum of 20 Point Number: 280 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14390 NET REACTION COORDINATE UP TO THIS POINT = 40.29907 # OF POINTS ALONG THE PATH = 280 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.852639 0.048010 -0.205467 2 6 0 -2.565986 0.995627 -0.330430 3 6 0 -1.428435 0.362515 0.394854 4 6 0 -0.976835 -0.928455 -0.190713 5 6 0 -2.189358 -1.901906 -0.043797 6 6 0 -3.437103 -1.344852 -0.708933 7 1 0 -2.328497 0.930723 -1.400397 8 1 0 -0.752569 -0.833187 -1.255474 9 1 0 -0.104982 -1.334432 0.325865 10 1 0 -1.892946 -2.847733 -0.505671 11 1 0 -2.365054 -2.119096 1.014214 12 1 0 -3.265606 -1.287844 -1.791971 13 6 0 -4.936517 0.595609 -1.143032 14 1 0 -4.551885 0.770309 -2.152678 15 1 0 -5.738612 -0.142939 -1.215491 16 1 0 -5.379550 1.522874 -0.773576 17 6 0 -4.430666 -0.015025 1.210530 18 1 0 -4.678026 0.979022 1.592186 19 1 0 -5.355939 -0.595531 1.182809 20 1 0 -3.773278 -0.501105 1.933369 21 6 0 -1.237630 0.493547 1.866124 22 1 0 -0.174511 0.481959 2.121409 23 1 0 -1.707926 1.370487 2.304688 24 1 0 -1.658784 -0.398007 2.345405 25 6 0 -2.784146 2.461950 0.002202 26 1 0 -3.673917 2.841323 -0.502599 27 1 0 -2.942261 2.619844 1.073148 28 6 0 -1.559980 3.262839 -0.490778 29 1 0 -1.514012 3.199415 -1.581523 30 1 0 -1.685720 4.316774 -0.226983 31 6 0 0.408228 1.727184 -0.485284 32 1 0 0.099389 1.437126 -1.488061 33 6 0 -0.301853 2.732359 0.120315 34 6 0 0.133448 3.356569 1.405066 35 1 0 -0.718777 3.603493 2.043172 36 1 0 0.843380 2.753116 1.970297 37 1 0 0.628937 4.309643 1.172875 38 6 0 1.756178 1.238469 -0.025915 39 1 0 1.696928 0.809491 0.987066 40 7 0 -6.449365 -3.247087 -0.528608 41 1 0 -6.954485 -3.131443 -1.399795 42 1 0 -6.132971 -4.209668 -0.505149 43 1 0 -7.130720 -3.150768 0.215596 44 1 0 -4.283758 -2.028547 -0.565389 45 1 0 2.416000 2.111931 0.078184 46 6 0 2.419183 0.214240 -0.959384 47 1 0 1.867426 -0.730335 -0.924146 48 1 0 2.354814 0.576723 -1.991463 49 6 0 3.872368 -0.030398 -0.607394 50 6 0 4.855920 0.847612 -1.325040 51 1 0 4.581150 1.904365 -1.234677 52 1 0 5.878181 0.742713 -0.965429 53 1 0 4.851807 0.614491 -2.394443 54 6 0 4.182462 -0.979908 0.288218 55 1 0 3.373729 -1.577808 0.706557 56 6 0 5.536348 -1.348551 0.782632 57 1 0 5.587269 -1.305009 1.872380 58 1 0 6.331184 -0.733724 0.367998 59 17 0 5.928391 -3.060853 0.352346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3498256 0.1016887 0.0851746 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2040.4903703999 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000014 -0.000035 0.000093 Rot= 1.000000 -0.000013 0.000013 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97526653 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13746229D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505404 0.000135135 -0.000086087 2 6 -0.000229939 0.000087526 -0.000078603 3 6 0.000779590 0.000475439 -0.000188564 4 6 0.000169149 0.000216276 -0.000073496 5 6 0.000535607 0.000252968 0.000154910 6 6 0.000326570 -0.000060371 0.000157243 7 1 -0.000001171 -0.000027485 -0.000002100 8 1 -0.000015034 0.000001950 -0.000006894 9 1 0.000054138 -0.000050681 0.000073753 10 1 -0.000044543 -0.000044832 -0.000043394 11 1 -0.000042975 -0.000040290 0.000028215 12 1 -0.000037128 0.000012955 -0.000027473 13 6 0.000493332 0.000115345 -0.000308348 14 1 -0.000066572 0.000021032 0.000145446 15 1 -0.000222959 -0.000254517 -0.000005822 16 1 -0.000065317 0.000017081 0.000019023 17 6 0.000287722 0.000053086 -0.000033680 18 1 -0.000036577 0.000068158 0.000040310 19 1 -0.000073530 -0.000056176 0.000038769 20 1 -0.000074903 0.000008349 -0.000028059 21 6 0.000103792 0.000289511 -0.000056061 22 1 -0.000056895 -0.000032733 -0.000000117 23 1 -0.000020988 -0.000058031 -0.000005244 24 1 -0.000031019 -0.000016589 0.000037772 25 6 -0.000159122 0.000028062 -0.000173452 26 1 0.000108927 -0.000020092 0.000051776 27 1 0.000027206 -0.000001117 -0.000021432 28 6 -0.000052559 0.000379731 -0.000068629 29 1 -0.000006391 -0.000005415 -0.000028572 30 1 -0.000068875 0.000130190 -0.000041068 31 6 -0.001455089 0.000971556 0.000917772 32 1 0.000039264 -0.000089225 -0.000134306 33 6 0.000690374 -0.002200569 -0.000613365 34 6 0.000754466 0.000567597 -0.000377704 35 1 -0.000238590 0.000446175 0.000209353 36 1 -0.000016940 -0.000123885 0.000039698 37 1 -0.000290239 -0.000656812 0.000200889 38 6 -0.000210803 -0.001039536 0.002218571 39 1 0.000274289 0.000925964 -0.001723885 40 7 0.000513039 0.000711542 0.000247663 41 1 -0.000273794 0.000080136 -0.000613204 42 1 0.000336503 -0.000822891 -0.000001578 43 1 -0.000468449 0.000093677 0.000530993 44 1 -0.000010600 0.000007394 -0.000040240 45 1 -0.000700278 -0.000890059 -0.000073058 46 6 -0.000372277 -0.000659959 0.000070231 47 1 0.000201240 0.000346770 0.000111589 48 1 0.000024621 0.000279682 -0.000477140 49 6 -0.000258783 -0.000033515 0.000025291 50 6 -0.000292507 0.000563688 0.001075394 51 1 0.000003930 0.000128730 0.000116785 52 1 0.000247647 -0.000094169 -0.000016641 53 1 0.000054674 -0.000168766 -0.000723872 54 6 -0.000104576 0.000005744 -0.000298175 55 1 0.000006397 -0.000009868 0.000036875 56 6 -0.000776791 -0.000416762 0.000545854 57 1 0.000110637 0.000020909 -0.000482968 58 1 0.000163397 0.000206028 -0.000030881 59 17 -0.000035699 0.000225959 -0.000210060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218571 RMS 0.000432396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt281 Step number 1 out of a maximum of 20 Point Number: 281 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14366 NET REACTION COORDINATE UP TO THIS POINT = 40.44273 # OF POINTS ALONG THE PATH = 281 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.849865 0.048688 -0.205836 2 6 0 -2.565655 0.996561 -0.331440 3 6 0 -1.423914 0.366481 0.393196 4 6 0 -0.973822 -0.926219 -0.191246 5 6 0 -2.185213 -1.900012 -0.042511 6 6 0 -3.433867 -1.344801 -0.707862 7 1 0 -2.327993 0.932040 -1.401510 8 1 0 -0.750262 -0.832159 -1.256322 9 1 0 -0.100885 -1.330944 0.324953 10 1 0 -1.888627 -2.846349 -0.503445 11 1 0 -2.360381 -2.116352 1.015871 12 1 0 -3.262879 -1.289032 -1.791131 13 6 0 -4.934738 0.594110 -1.144255 14 1 0 -4.549726 0.768680 -2.153563 15 1 0 -5.735802 -0.146597 -1.216737 16 1 0 -5.379687 1.520952 -0.775631 17 6 0 -4.428925 -0.014007 1.210035 18 1 0 -4.675290 0.980424 1.592199 19 1 0 -5.355154 -0.593120 1.181913 20 1 0 -3.772943 -0.501315 1.933096 21 6 0 -1.236523 0.495932 1.865414 22 1 0 -0.174457 0.481029 2.123921 23 1 0 -1.705392 1.373850 2.303297 24 1 0 -1.662166 -0.394027 2.343200 25 6 0 -2.784859 2.462798 0.000549 26 1 0 -3.673621 2.842076 -0.505942 27 1 0 -2.944476 2.620981 1.071269 28 6 0 -1.559977 3.263810 -0.490847 29 1 0 -1.513359 3.201668 -1.581668 30 1 0 -1.684277 4.317741 -0.225521 31 6 0 0.403268 1.723611 -0.483324 32 1 0 0.095680 1.431923 -1.486792 33 6 0 -0.303723 2.727390 0.120978 34 6 0 0.134706 3.355000 1.404046 35 1 0 -0.717844 3.608582 2.042587 36 1 0 0.841714 2.748966 1.970683 37 1 0 0.632134 4.305045 1.170394 38 6 0 1.750653 1.231176 -0.021985 39 1 0 1.692394 0.801501 0.985241 40 7 0 -6.448766 -3.245859 -0.526854 41 1 0 -6.958305 -3.127050 -1.396529 42 1 0 -6.131060 -4.209412 -0.508586 43 1 0 -7.128230 -3.153295 0.221610 44 1 0 -4.279871 -2.029170 -0.563432 45 1 0 2.407545 2.102010 0.084916 46 6 0 2.416998 0.212744 -0.961436 47 1 0 1.868292 -0.732195 -0.931640 48 1 0 2.353921 0.583550 -1.992545 49 6 0 3.870229 -0.030536 -0.608300 50 6 0 4.854367 0.850912 -1.321176 51 1 0 4.578268 1.907047 -1.226106 52 1 0 5.876419 0.745881 -0.959451 53 1 0 4.854754 0.622005 -2.393519 54 6 0 4.180329 -0.980468 0.286480 55 1 0 3.371839 -1.578867 0.702807 56 6 0 5.532744 -1.349699 0.782937 57 1 0 5.582727 -1.306688 1.871435 58 1 0 6.328209 -0.731383 0.371829 59 17 0 5.928249 -3.060253 0.351511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3501703 0.1017583 0.0852365 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2041.1635493064 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000031 0.000047 0.000053 Rot= 1.000000 -0.000005 0.000009 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97534453 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14949246D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104045 -0.000026081 -0.000043872 2 6 0.000311360 0.000094757 -0.000103614 3 6 0.000109077 0.000486918 -0.000176622 4 6 0.000486569 0.000274689 -0.000061686 5 6 0.000463680 0.000210243 0.000190627 6 6 0.000355201 -0.000039700 0.000158345 7 1 -0.000016395 -0.000013559 0.000012961 8 1 -0.000013149 -0.000005595 0.000008584 9 1 -0.000051720 -0.000051262 0.000000363 10 1 -0.000035947 0.000007411 -0.000022601 11 1 -0.000038380 -0.000014128 -0.000038498 12 1 -0.000017360 0.000027724 0.000016348 13 6 0.000224851 -0.000257549 -0.000129019 14 1 -0.000047697 0.000057014 0.000006447 15 1 0.000105228 0.000091729 0.000024870 16 1 -0.000020494 -0.000064860 0.000008067 17 6 0.000142100 0.000237051 -0.000040961 18 1 0.000018014 -0.000092415 -0.000042017 19 1 -0.000013894 -0.000038758 -0.000002735 20 1 0.000011770 -0.000021332 0.000025764 21 6 0.000124397 0.000303070 -0.000089066 22 1 0.000047519 -0.000039275 0.000037237 23 1 -0.000055916 0.000035681 0.000008417 24 1 -0.000050999 -0.000110496 0.000022417 25 6 -0.000153718 0.000167118 -0.000225543 26 1 0.000024905 -0.000026799 0.000078525 27 1 0.000020133 -0.000004544 -0.000048039 28 6 0.000097434 -0.000050221 0.000103828 29 1 0.000007728 -0.000020554 -0.000005177 30 1 0.000059123 -0.000084123 0.000006723 31 6 0.000289026 -0.002476872 -0.000394849 32 1 0.000132284 0.000241400 0.000296300 33 6 -0.000930510 0.001606322 0.000614605 34 6 -0.000787235 -0.000404390 0.000539544 35 1 0.000726125 -0.000083536 -0.000537394 36 1 -0.000114687 0.000154094 0.000073018 37 1 0.000247171 -0.000048732 -0.000207974 38 6 -0.001061635 -0.001131052 -0.001425376 39 1 -0.000164020 -0.000539623 0.000958209 40 7 -0.000439223 0.000075310 0.000316252 41 1 0.000236587 -0.000104778 0.000357224 42 1 -0.000062048 0.000161714 -0.000043126 43 1 0.000375117 -0.000071609 -0.000467836 44 1 0.000010919 0.000078354 -0.000015368 45 1 0.000694892 0.000940926 0.000085138 46 6 -0.000133028 0.000792722 -0.000450073 47 1 -0.000279535 -0.000353586 -0.000055269 48 1 -0.000003485 -0.000293780 0.000605977 49 6 -0.000049412 0.000271305 -0.000196403 50 6 0.000037552 0.000363657 0.000090015 51 1 0.000026325 0.000059142 -0.000043454 52 1 -0.000078308 -0.000090219 -0.000077793 53 1 -0.000136088 0.000111714 0.000543995 54 6 -0.000176359 -0.000184168 -0.000261612 55 1 -0.000389782 -0.000310119 0.000181249 56 6 0.000213598 0.000438612 -0.000363952 57 1 -0.000039530 -0.000060637 0.000427987 58 1 -0.000286227 -0.000339689 0.000055070 59 17 -0.000055943 0.000165363 -0.000284176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476872 RMS 0.000379464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt282 Step number 1 out of a maximum of 20 Point Number: 282 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14220 NET REACTION COORDINATE UP TO THIS POINT = 40.58493 # OF POINTS ALONG THE PATH = 282 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.847868 0.048925 -0.206110 2 6 0 -2.564666 0.997299 -0.332337 3 6 0 -1.420833 0.370065 0.391802 4 6 0 -0.970707 -0.924230 -0.191574 5 6 0 -2.181269 -1.898299 -0.041072 6 6 0 -3.430832 -1.344892 -0.706523 7 1 0 -2.327507 0.932931 -1.402564 8 1 0 -0.747765 -0.831203 -1.256941 9 1 0 -0.096954 -1.327945 0.324170 10 1 0 -1.884767 -2.845116 -0.500946 11 1 0 -2.355798 -2.113418 1.017647 12 1 0 -3.260024 -1.289916 -1.789837 13 6 0 -4.932606 0.592588 -1.145314 14 1 0 -4.547369 0.767719 -2.154514 15 1 0 -5.732361 -0.149682 -1.218038 16 1 0 -5.379388 1.518832 -0.776891 17 6 0 -4.427608 -0.013066 1.209532 18 1 0 -4.672137 0.981525 1.591732 19 1 0 -5.354739 -0.590870 1.180850 20 1 0 -3.772913 -0.501882 1.932656 21 6 0 -1.235828 0.497856 1.864956 22 1 0 -0.174406 0.480207 2.126013 23 1 0 -1.703656 1.376564 2.302587 24 1 0 -1.665009 -0.391156 2.340882 25 6 0 -2.785268 2.463489 -0.000869 26 1 0 -3.673598 2.842772 -0.507486 27 1 0 -2.945461 2.621680 1.069512 28 6 0 -1.559695 3.264966 -0.490883 29 1 0 -1.512301 3.204008 -1.581775 30 1 0 -1.683416 4.318439 -0.224066 31 6 0 0.398214 1.714497 -0.480716 32 1 0 0.090312 1.428395 -1.484252 33 6 0 -0.304616 2.728806 0.121135 34 6 0 0.135249 3.354374 1.403764 35 1 0 -0.715381 3.613262 2.040111 36 1 0 0.838222 2.744049 1.972338 37 1 0 0.640423 4.301215 1.168388 38 6 0 1.745721 1.223861 -0.022377 39 1 0 1.683932 0.784997 0.984260 40 7 0 -6.448715 -3.245128 -0.525269 41 1 0 -6.959808 -3.123613 -1.392926 42 1 0 -6.131710 -4.209245 -0.511431 43 1 0 -7.125401 -3.153560 0.224097 44 1 0 -4.276078 -2.029399 -0.561215 45 1 0 2.402176 2.097960 0.093994 46 6 0 2.415634 0.212806 -0.963259 47 1 0 1.867120 -0.734283 -0.941174 48 1 0 2.354177 0.587127 -1.991608 49 6 0 3.868761 -0.029638 -0.607932 50 6 0 4.853049 0.854802 -1.317062 51 1 0 4.575440 1.910513 -1.220027 52 1 0 5.874246 0.749372 -0.954645 53 1 0 4.853137 0.628581 -2.388398 54 6 0 4.177537 -0.982715 0.284593 55 1 0 3.367586 -1.587356 0.695103 56 6 0 5.530327 -1.349498 0.783467 57 1 0 5.577043 -1.309107 1.873134 58 1 0 6.324643 -0.731589 0.373712 59 17 0 5.928084 -3.059833 0.350619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3504129 0.1018229 0.0852880 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2041.6934521789 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000003 -0.000041 0.000065 Rot= 1.000000 -0.000016 0.000010 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97541683 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15824880D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343104 0.000041418 -0.000008635 2 6 0.000001394 0.000182203 -0.000210293 3 6 0.000996932 0.000489395 -0.000210781 4 6 0.000131848 0.000243770 -0.000042161 5 6 0.000557865 0.000229542 0.000181745 6 6 0.000535852 0.000133853 0.000137994 7 1 0.000003094 -0.000013637 0.000014462 8 1 -0.000020863 -0.000006232 0.000039013 9 1 -0.000083814 -0.000009501 0.000020183 10 1 -0.000043170 -0.000046657 -0.000028955 11 1 -0.000055920 -0.000040397 -0.000030721 12 1 -0.000025593 0.000003131 -0.000015784 13 6 0.000011508 -0.000270121 -0.000144292 14 1 -0.000054455 0.000043311 0.000047157 15 1 0.000117016 0.000187980 -0.000010610 16 1 0.000010366 -0.000144573 -0.000041139 17 6 0.000128563 0.000056902 -0.000119370 18 1 -0.000068056 0.000040407 0.000035237 19 1 0.000014401 0.000021507 0.000006453 20 1 0.000055049 -0.000016512 0.000039966 21 6 0.000040156 0.000301989 -0.000120415 22 1 0.000021320 -0.000028468 0.000020715 23 1 -0.000046068 0.000007054 0.000018459 24 1 -0.000066296 -0.000133637 0.000107389 25 6 0.000145266 -0.000004019 -0.000162973 26 1 -0.000068484 0.000044708 -0.000085582 27 1 0.000006366 0.000007512 0.000120384 28 6 0.000024865 0.000246742 -0.000117575 29 1 -0.000021950 -0.000029134 0.000032389 30 1 -0.000056030 0.000024824 -0.000025412 31 6 -0.001827930 0.001340389 0.001070535 32 1 -0.000100958 -0.000208403 -0.000462584 33 6 0.000688452 -0.001903292 -0.000511173 34 6 0.000770711 -0.000327269 0.000108731 35 1 -0.000022891 0.000285515 -0.000041095 36 1 -0.000399134 0.000450920 -0.000264760 37 1 -0.000112409 -0.000547782 0.000063372 38 6 -0.000240506 -0.000344367 0.002027150 39 1 0.000219847 0.000456496 -0.000698884 40 7 0.000577527 -0.000318783 -0.000203327 41 1 -0.000025006 0.000045812 -0.000125785 42 1 -0.000131865 0.000392830 0.000102082 43 1 -0.000311414 -0.000056030 0.000388968 44 1 -0.000136660 -0.000076684 -0.000003832 45 1 -0.000583747 -0.000782229 -0.000122799 46 6 -0.000185071 -0.000906170 -0.000699016 47 1 0.000319713 0.000440453 0.000108254 48 1 0.000049470 0.000116954 -0.000339091 49 6 -0.000340204 -0.000202240 0.000195830 50 6 -0.000511752 0.000614106 0.000989322 51 1 0.000106829 -0.000013881 0.000025229 52 1 0.000251799 -0.000071477 -0.000014446 53 1 0.000004202 -0.000090273 -0.000427959 54 6 -0.000854984 -0.000544492 -0.000155226 55 1 0.000825718 0.000676445 -0.000261663 56 6 -0.001061480 -0.000697430 0.000430674 57 1 0.000087054 0.000083687 -0.000222268 58 1 0.000434515 0.000356111 -0.000152462 59 17 -0.000024090 0.000267723 -0.000250628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027150 RMS 0.000416407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt283 Step number 1 out of a maximum of 20 Point Number: 283 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14417 NET REACTION COORDINATE UP TO THIS POINT = 40.72910 # OF POINTS ALONG THE PATH = 283 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.845462 0.049369 -0.206367 2 6 0 -2.563343 0.998354 -0.333715 3 6 0 -1.415662 0.374084 0.390079 4 6 0 -0.968079 -0.922149 -0.191784 5 6 0 -2.177444 -1.896466 -0.039659 6 6 0 -3.427351 -1.344521 -0.705397 7 1 0 -2.326522 0.934212 -1.404027 8 1 0 -0.745464 -0.830778 -1.257334 9 1 0 -0.093997 -1.325108 0.323772 10 1 0 -1.880737 -2.843739 -0.498737 11 1 0 -2.352020 -2.110995 1.019087 12 1 0 -3.256947 -1.290876 -1.788817 13 6 0 -4.931020 0.590670 -1.146405 14 1 0 -4.545369 0.766339 -2.155625 15 1 0 -5.729536 -0.151513 -1.219833 16 1 0 -5.379091 1.516427 -0.778878 17 6 0 -4.426060 -0.011950 1.209022 18 1 0 -4.670852 0.983115 1.590742 19 1 0 -5.353551 -0.589455 1.180129 20 1 0 -3.771164 -0.500504 1.932740 21 6 0 -1.234955 0.500082 1.864363 22 1 0 -0.174525 0.480232 2.129060 23 1 0 -1.702148 1.379423 2.301466 24 1 0 -1.667735 -0.388124 2.338613 25 6 0 -2.785262 2.464204 -0.002384 26 1 0 -3.673086 2.843340 -0.510688 27 1 0 -2.946911 2.622306 1.068040 28 6 0 -1.559492 3.265816 -0.490931 29 1 0 -1.511642 3.205937 -1.581725 30 1 0 -1.682155 4.318989 -0.222368 31 6 0 0.392794 1.712329 -0.479171 32 1 0 0.086387 1.424724 -1.484149 33 6 0 -0.306527 2.724753 0.121781 34 6 0 0.136147 3.351503 1.402942 35 1 0 -0.714102 3.618383 2.037972 36 1 0 0.834884 2.741067 1.973564 37 1 0 0.646469 4.294567 1.164425 38 6 0 1.739815 1.217416 -0.017482 39 1 0 1.677757 0.772662 0.984759 40 7 0 -6.448082 -3.244234 -0.523563 41 1 0 -6.961401 -3.120656 -1.389270 42 1 0 -6.129668 -4.206328 -0.511941 43 1 0 -7.123730 -3.157346 0.228791 44 1 0 -4.272503 -2.029470 -0.559231 45 1 0 2.393982 2.089183 0.103974 46 6 0 2.413954 0.211759 -0.967197 47 1 0 1.868108 -0.735218 -0.951167 48 1 0 2.354759 0.592850 -1.993711 49 6 0 3.866682 -0.029779 -0.608639 50 6 0 4.851116 0.857883 -1.313255 51 1 0 4.572816 1.912896 -1.213274 52 1 0 5.872387 0.752691 -0.949644 53 1 0 4.853469 0.635073 -2.385958 54 6 0 4.175152 -0.983852 0.282436 55 1 0 3.367463 -1.585073 0.693100 56 6 0 5.526732 -1.350780 0.783789 57 1 0 5.570874 -1.310711 1.873365 58 1 0 6.322349 -0.730142 0.377471 59 17 0 5.927977 -3.059286 0.349993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3507289 0.1018938 0.0853514 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2042.3848761781 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000034 0.000038 0.000071 Rot= 1.000000 -0.000001 0.000010 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97549514 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16563662D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358536 0.000075040 -0.000111478 2 6 0.000120943 0.000068031 0.000003651 3 6 0.000019559 0.000537047 -0.000186783 4 6 0.000537419 0.000221838 -0.000078799 5 6 0.000476756 0.000202734 0.000143276 6 6 0.000205047 -0.000099131 0.000163353 7 1 -0.000007705 -0.000010957 -0.000008134 8 1 -0.000007686 0.000003838 -0.000002239 9 1 0.000033331 -0.000070970 0.000027609 10 1 -0.000037769 0.000026878 -0.000006931 11 1 -0.000024417 -0.000018195 0.000033941 12 1 -0.000010673 0.000040260 -0.000033084 13 6 0.000603539 0.000168197 -0.000324591 14 1 -0.000090360 0.000006699 0.000173816 15 1 -0.000243633 -0.000286685 0.000019276 16 1 -0.000021330 -0.000007054 0.000030981 17 6 0.000223020 0.000119729 0.000084927 18 1 0.000000790 -0.000141471 -0.000026401 19 1 0.000142670 0.000026875 0.000018507 20 1 -0.000175403 0.000090213 -0.000106849 21 6 0.000142381 0.000293921 -0.000074912 22 1 0.000040902 -0.000043140 0.000029402 23 1 -0.000066098 0.000016390 -0.000006973 24 1 -0.000020870 -0.000078099 0.000007091 25 6 -0.000201537 0.000119551 -0.000227613 26 1 0.000057245 -0.000029591 0.000073531 27 1 0.000013771 -0.000008845 -0.000047263 28 6 0.000081869 0.000100206 0.000123383 29 1 0.000022928 -0.000018181 -0.000036294 30 1 0.000029990 -0.000033672 -0.000014173 31 6 0.000402659 -0.002731087 -0.000391002 32 1 0.000156027 0.000219344 0.000346646 33 6 -0.000979591 0.001478004 0.000625246 34 6 -0.000464693 0.000338946 0.000073538 35 1 0.000431749 0.000072495 -0.000351622 36 1 0.000201995 -0.000227170 0.000259465 37 1 -0.000083956 -0.000415835 -0.000050002 38 6 -0.000823172 -0.001552748 -0.000969076 39 1 -0.000096600 -0.000017746 -0.000004277 40 7 -0.000366872 0.000877634 0.000982252 41 1 -0.000147101 -0.000019878 -0.000309447 42 1 0.000363325 -0.000866143 -0.000132205 43 1 0.000263305 0.000070528 -0.000379780 44 1 0.000040254 0.000037576 -0.000035750 45 1 0.000466421 0.000465889 0.000061778 46 6 -0.000172340 0.000845591 0.000535004 47 1 -0.000232821 -0.000340960 0.000051226 48 1 -0.000047252 0.000081940 0.000118401 49 6 -0.000293242 0.000152251 -0.000195688 50 6 -0.000060102 0.000353128 0.000532948 51 1 -0.000018333 0.000115973 0.000035304 52 1 -0.000025115 -0.000111744 -0.000087762 53 1 0.000001967 0.000017849 -0.000037808 54 6 0.000579208 0.000510370 -0.000505537 55 1 -0.000986182 -0.000789045 0.000388677 56 6 -0.000177025 0.000207956 0.000092785 57 1 0.000045517 -0.000015213 -0.000047654 58 1 -0.000137011 -0.000154017 0.000046988 59 17 -0.000044235 0.000124656 -0.000292877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731087 RMS 0.000391153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt284 Step number 1 out of a maximum of 20 Point Number: 284 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14349 NET REACTION COORDINATE UP TO THIS POINT = 40.87259 # OF POINTS ALONG THE PATH = 284 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.842979 0.049917 -0.206832 2 6 0 -2.562840 0.999183 -0.334460 3 6 0 -1.412589 0.377681 0.388642 4 6 0 -0.964766 -0.920272 -0.192169 5 6 0 -2.173462 -1.894712 -0.038507 6 6 0 -3.424563 -1.344693 -0.704421 7 1 0 -2.325936 0.935560 -1.404993 8 1 0 -0.742279 -0.830005 -1.257829 9 1 0 -0.090073 -1.322237 0.323433 10 1 0 -1.876883 -2.842509 -0.496262 11 1 0 -2.347247 -2.107926 1.020783 12 1 0 -3.254287 -1.291585 -1.787998 13 6 0 -4.928971 0.589626 -1.147494 14 1 0 -4.543263 0.765543 -2.156093 15 1 0 -5.726289 -0.155854 -1.220880 16 1 0 -5.379246 1.514352 -0.780029 17 6 0 -4.424349 -0.011020 1.208427 18 1 0 -4.668819 0.984142 1.590000 19 1 0 -5.352129 -0.587511 1.178996 20 1 0 -3.771072 -0.499885 1.932657 21 6 0 -1.234165 0.501950 1.863865 22 1 0 -0.174472 0.480150 2.131203 23 1 0 -1.701028 1.381698 2.300564 24 1 0 -1.669673 -0.385625 2.336249 25 6 0 -2.785854 2.464977 -0.003765 26 1 0 -3.672881 2.844174 -0.513262 27 1 0 -2.948716 2.623243 1.066373 28 6 0 -1.559185 3.267086 -0.490953 29 1 0 -1.510526 3.207810 -1.581809 30 1 0 -1.681450 4.319923 -0.221461 31 6 0 0.387768 1.702673 -0.476670 32 1 0 0.081176 1.419769 -1.481711 33 6 0 -0.307389 2.725538 0.121845 34 6 0 0.137057 3.350828 1.402346 35 1 0 -0.712834 3.626235 2.033624 36 1 0 0.829751 2.733933 1.976691 37 1 0 0.655765 4.288335 1.162600 38 6 0 1.735123 1.209761 -0.017530 39 1 0 1.669719 0.760426 0.982487 40 7 0 -6.447736 -3.243434 -0.521790 41 1 0 -6.964335 -3.116609 -1.386475 42 1 0 -6.129147 -4.207884 -0.515855 43 1 0 -7.120383 -3.157134 0.231943 44 1 0 -4.268624 -2.030489 -0.557341 45 1 0 2.389058 2.082587 0.111741 46 6 0 2.412264 0.211951 -0.966955 47 1 0 1.867622 -0.737518 -0.958123 48 1 0 2.353788 0.599838 -1.991859 49 6 0 3.864558 -0.029290 -0.608674 50 6 0 4.849275 0.861135 -1.309444 51 1 0 4.569844 1.915775 -1.206442 52 1 0 5.869728 0.754954 -0.945025 53 1 0 4.853754 0.642077 -2.383238 54 6 0 4.172970 -0.984638 0.281054 55 1 0 3.362487 -1.593375 0.685607 56 6 0 5.523830 -1.350982 0.784327 57 1 0 5.566379 -1.312431 1.873607 58 1 0 6.319304 -0.728513 0.380611 59 17 0 5.927841 -3.058769 0.348850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3510146 0.1019624 0.0854069 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2042.9648710993 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000000 -0.000029 0.000049 Rot= 1.000000 -0.000014 0.000011 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97557177 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17194851D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173504 0.000014453 -0.000010276 2 6 0.000215392 0.000106932 -0.000267376 3 6 0.000987962 0.000532958 -0.000253103 4 6 0.000106174 0.000219579 0.000032589 5 6 0.000524404 0.000251566 0.000212403 6 6 0.000550559 0.000092894 0.000156958 7 1 -0.000022416 -0.000015913 0.000063743 8 1 -0.000016419 0.000010942 -0.000020980 9 1 -0.000042958 -0.000011150 0.000015072 10 1 -0.000026857 -0.000072331 -0.000046555 11 1 -0.000064969 -0.000025839 -0.000061793 12 1 -0.000024994 -0.000014234 0.000012735 13 6 -0.000121615 -0.000706330 0.000000929 14 1 -0.000001310 0.000073009 -0.000136044 15 1 0.000313765 0.000422935 0.000010884 16 1 -0.000035059 -0.000022536 0.000014168 17 6 0.000093501 0.000342107 -0.000105360 18 1 -0.000003098 -0.000096969 -0.000016113 19 1 -0.000013738 -0.000077093 -0.000001704 20 1 0.000076094 -0.000047273 0.000051194 21 6 0.000019621 0.000274756 -0.000125159 22 1 0.000043741 -0.000032249 0.000004190 23 1 -0.000061767 0.000027243 0.000046927 24 1 -0.000063411 -0.000116664 0.000096419 25 6 -0.000020298 0.000094993 -0.000195694 26 1 0.000045284 -0.000002096 0.000037906 27 1 0.000016250 0.000013666 -0.000000434 28 6 0.000034325 0.000145466 -0.000119099 29 1 -0.000023615 -0.000006929 0.000012424 30 1 -0.000022877 0.000047187 -0.000001248 31 6 -0.001682902 0.001048446 0.001005514 32 1 -0.000039635 -0.000124543 -0.000290145 33 6 0.000592000 -0.001782261 -0.000539747 34 6 0.000208769 -0.000661068 0.000498153 35 1 0.000320424 0.000126747 -0.000180079 36 1 -0.000479023 0.000542575 -0.000338081 37 1 0.000170793 -0.000080577 -0.000046884 38 6 -0.000644824 -0.000279244 0.001271058 39 1 0.000144748 -0.000034208 0.000157943 40 7 0.000375428 -0.000707374 -0.000804261 41 1 0.000387168 -0.000119824 0.000542255 42 1 -0.000398724 0.000998493 0.000079839 43 1 -0.000253009 -0.000109985 0.000342161 44 1 -0.000062533 0.000061324 -0.000028264 45 1 -0.000317628 -0.000199677 -0.000124504 46 6 -0.000365009 -0.000677323 -0.001631222 47 1 0.000226747 0.000464315 0.000003746 48 1 0.000068128 -0.000357340 0.000415945 49 6 -0.000027687 0.000214210 0.000110418 50 6 -0.000344955 0.000534892 0.000331776 51 1 0.000088432 0.000017054 0.000019786 52 1 0.000217956 -0.000068190 0.000022879 53 1 -0.000099214 -0.000001361 0.000177160 54 6 -0.001409907 -0.001194082 0.000088965 55 1 0.001008015 0.000824392 -0.000313432 56 6 -0.000154309 0.000045134 -0.000125844 57 1 -0.000003069 -0.000028894 0.000231122 58 1 -0.000098518 -0.000177366 -0.000009260 59 17 -0.000062835 0.000302657 -0.000274592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782261 RMS 0.000407254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt285 Step number 1 out of a maximum of 20 Point Number: 285 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14461 NET REACTION COORDINATE UP TO THIS POINT = 41.01720 # OF POINTS ALONG THE PATH = 285 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.840687 0.050314 -0.207022 2 6 0 -2.561183 1.000101 -0.335834 3 6 0 -1.407660 0.381618 0.387023 4 6 0 -0.962190 -0.918398 -0.192196 5 6 0 -2.169776 -1.893019 -0.036804 6 6 0 -3.420969 -1.344308 -0.703056 7 1 0 -2.324973 0.936382 -1.406342 8 1 0 -0.740472 -0.829328 -1.258360 9 1 0 -0.086430 -1.319477 0.322708 10 1 0 -1.873138 -2.841345 -0.493832 11 1 0 -2.343813 -2.105490 1.022433 12 1 0 -3.250921 -1.292555 -1.786662 13 6 0 -4.927116 0.587591 -1.148401 14 1 0 -4.541238 0.765021 -2.157317 15 1 0 -5.722928 -0.157180 -1.222755 16 1 0 -5.379158 1.511877 -0.781102 17 6 0 -4.422951 -0.009720 1.207937 18 1 0 -4.667247 0.985385 1.588878 19 1 0 -5.350622 -0.587050 1.178240 20 1 0 -3.769742 -0.498523 1.932608 21 6 0 -1.233509 0.503993 1.863388 22 1 0 -0.174551 0.480982 2.133785 23 1 0 -1.700589 1.383750 2.300135 24 1 0 -1.671295 -0.383465 2.333933 25 6 0 -2.785945 2.465719 -0.005449 26 1 0 -3.672667 2.844738 -0.515004 27 1 0 -2.949243 2.623934 1.064532 28 6 0 -1.559006 3.267966 -0.491228 29 1 0 -1.509570 3.210235 -1.582124 30 1 0 -1.679726 4.320645 -0.219750 31 6 0 0.382167 1.699241 -0.474356 32 1 0 0.076877 1.416082 -1.480451 33 6 0 -0.309485 2.721814 0.122744 34 6 0 0.137832 3.349124 1.401782 35 1 0 -0.709643 3.634309 2.031634 36 1 0 0.824969 2.730415 1.978242 37 1 0 0.665597 4.282003 1.158002 38 6 0 1.729079 1.203487 -0.013910 39 1 0 1.663495 0.745387 0.982958 40 7 0 -6.447333 -3.242635 -0.520646 41 1 0 -6.964625 -3.115081 -1.382642 42 1 0 -6.128581 -4.204756 -0.515971 43 1 0 -7.119241 -3.159892 0.235591 44 1 0 -4.264965 -2.029577 -0.555768 45 1 0 2.379852 2.076207 0.121087 46 6 0 2.410525 0.211038 -0.971500 47 1 0 1.868028 -0.737584 -0.967905 48 1 0 2.354084 0.602026 -1.993066 49 6 0 3.863084 -0.028576 -0.608741 50 6 0 4.848044 0.864574 -1.305667 51 1 0 4.568198 1.918586 -1.199041 52 1 0 5.868484 0.757885 -0.940400 53 1 0 4.852382 0.649050 -2.379171 54 6 0 4.169847 -0.987242 0.278626 55 1 0 3.361841 -1.593262 0.682826 56 6 0 5.521101 -1.351309 0.784318 57 1 0 5.561215 -1.313992 1.874353 58 1 0 6.315701 -0.729692 0.381205 59 17 0 5.927614 -3.058258 0.348353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3512931 0.1020312 0.0854663 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2043.6146573728 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000045 0.000013 0.000073 Rot= 1.000000 -0.000003 0.000008 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97565648 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17447527D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000447028 0.000071723 -0.000084532 2 6 -0.000024987 0.000107327 -0.000021875 3 6 0.000294104 0.000587278 -0.000170557 4 6 0.000568724 0.000184559 -0.000116293 5 6 0.000538214 0.000184217 0.000143132 6 6 0.000389875 0.000130881 0.000064936 7 1 0.000005472 -0.000000775 -0.000047889 8 1 -0.000025592 -0.000028258 0.000096668 9 1 -0.000123209 -0.000008849 -0.000034813 10 1 -0.000034396 0.000024561 0.000005387 11 1 -0.000018447 -0.000026829 0.000049251 12 1 0.000006933 0.000046872 -0.000040917 13 6 0.000518132 0.000383382 -0.000301072 14 1 -0.000085982 -0.000019280 0.000208863 15 1 -0.000312326 -0.000346126 0.000001294 16 1 0.000072071 -0.000124944 -0.000037718 17 6 0.000181246 -0.000104469 -0.000085930 18 1 -0.000102170 0.000055873 0.000052458 19 1 0.000152702 0.000105817 0.000013623 20 1 -0.000023428 0.000038467 -0.000020035 21 6 0.000152461 0.000243175 -0.000031399 22 1 -0.000007437 -0.000029936 0.000028020 23 1 -0.000044035 0.000006015 -0.000018815 24 1 -0.000023253 -0.000054276 0.000013682 25 6 0.000083248 0.000020677 -0.000178031 26 1 -0.000096594 0.000030350 -0.000089508 27 1 -0.000003775 -0.000008867 0.000074683 28 6 0.000126743 0.000125308 0.000066016 29 1 0.000005510 -0.000036052 0.000027716 30 1 0.000013367 -0.000102213 -0.000019460 31 6 -0.000243381 -0.001967769 -0.000114588 32 1 0.000064282 0.000134558 0.000129264 33 6 -0.000700106 0.001145365 0.000473290 34 6 0.000161604 0.000182787 -0.000200267 35 1 0.000201173 0.000112056 -0.000243180 36 1 0.000074854 -0.000023762 0.000166889 37 1 -0.000296492 -0.000703342 0.000031429 38 6 -0.000691826 -0.001597047 -0.000027256 39 1 0.000039982 0.000302734 -0.000391919 40 7 -0.000106551 0.000692098 0.001438079 41 1 -0.000455670 0.000115404 -0.000790475 42 1 0.000367836 -0.000795225 -0.000068540 43 1 0.000308200 0.000052888 -0.000419874 44 1 -0.000157378 -0.000159632 0.000032543 45 1 0.000333126 0.000199901 0.000060304 46 6 0.000128925 0.000644523 0.001018819 47 1 -0.000282541 -0.000578012 0.000077477 48 1 -0.000042522 0.000406442 -0.000627523 49 6 -0.000558586 -0.000356554 -0.000002028 50 6 -0.000212984 0.000461247 0.001049195 51 1 0.000020567 0.000113814 0.000029093 52 1 0.000029954 -0.000089136 -0.000112934 53 1 0.000036028 -0.000077136 -0.000437385 54 6 0.000658896 0.000874537 -0.000588486 55 1 -0.000709724 -0.000576121 0.000274007 56 6 -0.001123135 -0.000633175 0.000340508 57 1 0.000077352 0.000081717 -0.000203229 58 1 0.000490916 0.000463291 -0.000167329 59 17 -0.000042998 0.000117940 -0.000272770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967769 RMS 0.000389371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt286 Step number 1 out of a maximum of 20 Point Number: 286 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14360 NET REACTION COORDINATE UP TO THIS POINT = 41.16081 # OF POINTS ALONG THE PATH = 286 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.838099 0.051036 -0.207648 2 6 0 -2.560558 1.000953 -0.336781 3 6 0 -1.403562 0.385473 0.385503 4 6 0 -0.959035 -0.916661 -0.192392 5 6 0 -2.165930 -1.891138 -0.035743 6 6 0 -3.417992 -1.344057 -0.702460 7 1 0 -2.324242 0.937822 -1.407546 8 1 0 -0.736918 -0.829540 -1.258317 9 1 0 -0.083957 -1.317329 0.323014 10 1 0 -1.869508 -2.840069 -0.491420 11 1 0 -2.339739 -2.102508 1.023887 12 1 0 -3.247953 -1.292901 -1.786180 13 6 0 -4.925455 0.586658 -1.149542 14 1 0 -4.539556 0.764208 -2.157902 15 1 0 -5.720215 -0.161171 -1.223815 16 1 0 -5.379035 1.509675 -0.782675 17 6 0 -4.421005 -0.008958 1.207230 18 1 0 -4.667863 0.986598 1.587660 19 1 0 -5.348150 -0.586445 1.177399 20 1 0 -3.767407 -0.496138 1.932859 21 6 0 -1.232570 0.505824 1.862997 22 1 0 -0.174583 0.481276 2.136766 23 1 0 -1.699771 1.385855 2.299141 24 1 0 -1.673066 -0.381211 2.331579 25 6 0 -2.786061 2.466333 -0.006782 26 1 0 -3.672069 2.845431 -0.518545 27 1 0 -2.951100 2.624592 1.063124 28 6 0 -1.558574 3.269094 -0.491219 29 1 0 -1.508706 3.211609 -1.581956 30 1 0 -1.679292 4.321173 -0.218732 31 6 0 0.376614 1.691431 -0.472185 32 1 0 0.072194 1.412325 -1.479180 33 6 0 -0.310533 2.722152 0.122692 34 6 0 0.139013 3.347128 1.400689 35 1 0 -0.708184 3.641788 2.026647 36 1 0 0.819932 2.724784 1.981350 37 1 0 0.674136 4.273744 1.155093 38 6 0 1.723902 1.195685 -0.012141 39 1 0 1.656333 0.733849 0.981254 40 7 0 -6.446750 -3.242039 -0.518471 41 1 0 -6.968336 -3.111035 -1.380229 42 1 0 -6.127596 -4.205518 -0.518876 43 1 0 -7.115667 -3.159982 0.238776 44 1 0 -4.261475 -2.030786 -0.553637 45 1 0 2.374378 2.068927 0.130447 46 6 0 2.408770 0.211035 -0.971918 47 1 0 1.867044 -0.741094 -0.977273 48 1 0 2.354160 0.610872 -1.992917 49 6 0 3.860396 -0.028944 -0.609098 50 6 0 4.845740 0.867736 -1.301598 51 1 0 4.565931 1.921503 -1.190584 52 1 0 5.865909 0.759264 -0.937357 53 1 0 4.851799 0.657074 -2.377191 54 6 0 4.168172 -0.986861 0.277577 55 1 0 3.358505 -1.597647 0.677758 56 6 0 5.517652 -1.352338 0.784586 57 1 0 5.556004 -1.315598 1.874268 58 1 0 6.313941 -0.725966 0.385591 59 17 0 5.927475 -3.057687 0.347248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3516030 0.1021042 0.0855271 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2044.2429794665 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000004 0.000002 0.000045 Rot= 1.000000 -0.000010 0.000012 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97574109 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17845352D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166652 0.000060119 -0.000016779 2 6 0.000320080 0.000067299 -0.000163713 3 6 0.000706345 0.000563877 -0.000347873 4 6 0.000085743 0.000217960 0.000038329 5 6 0.000442404 0.000252246 0.000190004 6 6 0.000269592 -0.000142908 0.000228404 7 1 -0.000009381 -0.000003470 0.000046077 8 1 0.000009341 0.000045329 -0.000106819 9 1 0.000188146 -0.000064477 0.000097625 10 1 -0.000010172 -0.000038429 -0.000036627 11 1 -0.000039922 -0.000012590 -0.000031010 12 1 -0.000034872 -0.000017514 0.000000356 13 6 0.000110245 -0.000752329 -0.000088689 14 1 -0.000002343 0.000029417 -0.000098779 15 1 0.000247386 0.000326373 0.000018644 16 1 -0.000109893 0.000177490 0.000094092 17 6 0.000185012 0.000523372 0.000121650 18 1 0.000128853 -0.000356593 -0.000120332 19 1 0.000020832 -0.000134921 0.000008397 20 1 -0.000142922 0.000070594 -0.000102322 21 6 0.000052078 0.000232457 -0.000070207 22 1 0.000022164 -0.000025358 -0.000007591 23 1 -0.000043085 0.000011208 0.000036674 24 1 -0.000025104 -0.000024332 0.000021097 25 6 -0.000222054 0.000131290 -0.000222150 26 1 0.000143680 -0.000035355 0.000120075 27 1 0.000009337 0.000009268 -0.000070270 28 6 0.000011305 0.000170075 -0.000053114 29 1 0.000004063 0.000006894 -0.000056544 30 1 -0.000015999 0.000104167 0.000000193 31 6 -0.001148169 -0.000124833 0.000736755 32 1 0.000014209 -0.000048634 -0.000095525 33 6 0.000262355 -0.001192231 -0.000278204 34 6 -0.000187653 -0.000197991 0.000363019 35 1 0.000293342 0.000081594 -0.000169345 36 1 -0.000117425 0.000079834 -0.000085816 37 1 0.000195881 0.000104620 -0.000080770 38 6 -0.000595252 -0.000262287 0.000331359 39 1 0.000004730 -0.000199798 0.000451200 40 7 -0.000048363 -0.000018086 -0.001350378 41 1 0.000695300 -0.000214333 0.000956473 42 1 -0.000186813 0.000377030 0.000051628 43 1 -0.000347218 -0.000082151 0.000503012 44 1 0.000156263 0.000231713 -0.000117518 45 1 -0.000234730 -0.000281414 -0.000193493 46 6 -0.000749575 -0.000681577 -0.001451033 47 1 0.000468414 0.000958584 0.000065051 48 1 0.000019506 -0.000410976 0.000772247 49 6 0.000109956 0.000679512 -0.000193335 50 6 -0.000448431 0.000409396 0.000152924 51 1 0.000038069 -0.000008546 0.000019289 52 1 0.000255615 -0.000107405 0.000110363 53 1 -0.000125626 0.000041301 0.000248082 54 6 -0.001083386 -0.001134025 0.000086308 55 1 0.000434549 0.000360931 -0.000135223 56 6 0.000560130 0.000721375 -0.000151799 57 1 -0.000014406 -0.000071556 0.000137347 58 1 -0.000597060 -0.000643187 0.000215736 59 17 -0.000091718 0.000241981 -0.000327151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451033 RMS 0.000359097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt287 Step number 1 out of a maximum of 20 Point Number: 287 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14500 NET REACTION COORDINATE UP TO THIS POINT = 41.30580 # OF POINTS ALONG THE PATH = 287 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.835706 0.051488 -0.207742 2 6 0 -2.558986 1.002036 -0.338103 3 6 0 -1.398974 0.389537 0.383647 4 6 0 -0.956204 -0.914838 -0.192508 5 6 0 -2.162216 -1.889486 -0.034050 6 6 0 -3.414718 -1.343871 -0.701067 7 1 0 -2.323090 0.939214 -1.408939 8 1 0 -0.734805 -0.828698 -1.259034 9 1 0 -0.079216 -1.314117 0.322392 10 1 0 -1.865623 -2.838904 -0.488905 11 1 0 -2.336002 -2.099955 1.025725 12 1 0 -3.244699 -1.293543 -1.784866 13 6 0 -4.923055 0.584825 -1.150394 14 1 0 -4.537103 0.763749 -2.158748 15 1 0 -5.716250 -0.162907 -1.225739 16 1 0 -5.379223 1.507543 -0.783293 17 6 0 -4.419578 -0.007492 1.206783 18 1 0 -4.665831 0.987341 1.585786 19 1 0 -5.346011 -0.587118 1.176786 20 1 0 -3.766619 -0.493931 1.932901 21 6 0 -1.231755 0.507957 1.862325 22 1 0 -0.174468 0.481943 2.138985 23 1 0 -1.699024 1.388046 2.298598 24 1 0 -1.674545 -0.378937 2.328861 25 6 0 -2.786536 2.467242 -0.008493 26 1 0 -3.671858 2.846145 -0.520677 27 1 0 -2.952454 2.625537 1.061148 28 6 0 -1.558317 3.270178 -0.491391 29 1 0 -1.507358 3.213919 -1.582301 30 1 0 -1.677422 4.322294 -0.217385 31 6 0 0.370629 1.684978 -0.469424 32 1 0 0.066789 1.407119 -1.477001 33 6 0 -0.312353 2.718954 0.123649 34 6 0 0.139921 3.346287 1.400222 35 1 0 -0.705317 3.651782 2.023531 36 1 0 0.814197 2.719110 1.984185 37 1 0 0.685280 4.267257 1.150569 38 6 0 1.718264 1.189527 -0.009905 39 1 0 1.649163 0.719922 0.981501 40 7 0 -6.446334 -3.241181 -0.517648 41 1 0 -6.966161 -3.108786 -1.376288 42 1 0 -6.125252 -4.203780 -0.520252 43 1 0 -7.115198 -3.165038 0.242690 44 1 0 -4.257771 -2.029625 -0.552946 45 1 0 2.366064 2.061610 0.137400 46 6 0 2.406792 0.210419 -0.974344 47 1 0 1.868846 -0.739178 -0.981641 48 1 0 2.352130 0.612799 -1.991682 49 6 0 3.858972 -0.027443 -0.609031 50 6 0 4.844100 0.870777 -1.298213 51 1 0 4.565495 1.924027 -1.182687 52 1 0 5.864336 0.759866 -0.933376 53 1 0 4.848772 0.664880 -2.373717 54 6 0 4.164896 -0.989602 0.275127 55 1 0 3.356039 -1.600980 0.672848 56 6 0 5.515190 -1.352037 0.784782 57 1 0 5.552129 -1.316467 1.874572 58 1 0 6.309686 -0.728074 0.385645 59 17 0 5.927148 -3.057197 0.346526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3518939 0.1021781 0.0855885 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2044.9386807948 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000062 -0.000020 0.000071 Rot= 1.000000 -0.000004 0.000008 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97582507 A.U. after 13 cycles NFock= 13 Conv=0.93D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17727938D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489022 0.000073953 -0.000112424 2 6 -0.000010215 0.000032125 -0.000059235 3 6 0.000631378 0.000670755 -0.000185975 4 6 0.000515067 0.000103063 -0.000025474 5 6 0.000541948 0.000171591 0.000168290 6 6 0.000628705 0.000294806 -0.000010885 7 1 -0.000035229 -0.000021882 -0.000000927 8 1 -0.000022623 -0.000028711 0.000085422 9 1 -0.000254875 0.000036265 -0.000108963 10 1 -0.000040384 0.000014031 0.000010861 11 1 -0.000007377 -0.000014113 -0.000001325 12 1 0.000018100 0.000024947 -0.000001698 13 6 0.000191175 0.000369058 -0.000097769 14 1 -0.000006322 0.000011414 0.000048302 15 1 -0.000241214 -0.000243238 0.000011247 16 1 0.000170711 -0.000249912 -0.000114828 17 6 0.000150921 -0.000411143 -0.000282834 18 1 -0.000229215 0.000333712 0.000175313 19 1 0.000213839 0.000220231 0.000011315 20 1 0.000082956 -0.000025258 0.000056529 21 6 0.000103389 0.000151093 -0.000001404 22 1 -0.000045886 -0.000015154 -0.000000327 23 1 -0.000021508 -0.000011499 -0.000011606 24 1 -0.000012192 0.000020882 0.000004046 25 6 0.000107943 0.000043044 -0.000180032 26 1 -0.000060774 0.000029159 -0.000059769 27 1 0.000011510 -0.000001152 0.000021129 28 6 0.000149616 0.000088401 0.000003820 29 1 -0.000012720 -0.000017685 0.000060911 30 1 0.000018044 -0.000100563 -0.000002154 31 6 -0.000826381 -0.000863534 0.000391966 32 1 0.000026181 0.000032804 -0.000046292 33 6 -0.000354272 0.000377193 0.000110242 34 6 0.000333359 -0.000281811 0.000032870 35 1 0.000272965 0.000040501 -0.000250021 36 1 -0.000226745 0.000362307 -0.000138710 37 1 -0.000180189 -0.000540668 0.000061533 38 6 -0.001030932 -0.001834618 0.000684316 39 1 0.000170400 0.000371396 -0.000429681 40 7 0.000469940 -0.000404887 0.002547006 41 1 -0.000952255 0.000199928 -0.001407545 42 1 0.000041150 0.000199941 -0.000121907 43 1 0.000554963 0.000070655 -0.000863774 44 1 -0.000241514 -0.000247833 0.000089961 45 1 0.000385412 0.000589382 0.000124456 46 6 0.000520908 0.001080239 0.000537123 47 1 -0.000724493 -0.001356277 -0.000108345 48 1 -0.000006977 0.000220204 -0.000625767 49 6 -0.000610495 -0.000580146 0.000277589 50 6 0.000042947 0.000496645 0.000957383 51 1 -0.000033736 0.000231899 0.000061578 52 1 -0.000007423 -0.000046073 -0.000177954 53 1 0.000019336 -0.000114898 -0.000348730 54 6 0.000081339 0.000506988 -0.000441231 55 1 -0.000080996 -0.000069664 0.000045911 56 6 -0.001181272 -0.000775931 0.000032924 57 1 0.000015874 0.000043181 0.000080753 58 1 0.000580653 0.000556954 -0.000237360 59 17 -0.000081538 0.000187903 -0.000237850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547006 RMS 0.000431761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt288 Step number 1 out of a maximum of 20 Point Number: 288 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14499 NET REACTION COORDINATE UP TO THIS POINT = 41.45080 # OF POINTS ALONG THE PATH = 288 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.832965 0.052321 -0.208485 2 6 0 -2.558024 1.002676 -0.339042 3 6 0 -1.394338 0.393364 0.382181 4 6 0 -0.953453 -0.913411 -0.192586 5 6 0 -2.158673 -1.887662 -0.032763 6 6 0 -3.411289 -1.343337 -0.700570 7 1 0 -2.322675 0.939935 -1.410018 8 1 0 -0.732015 -0.828907 -1.259119 9 1 0 -0.076916 -1.312388 0.322108 10 1 0 -1.862591 -2.837863 -0.486010 11 1 0 -2.332494 -2.096664 1.027284 12 1 0 -3.240877 -1.293898 -1.784264 13 6 0 -4.921958 0.583860 -1.151390 14 1 0 -4.535941 0.763214 -2.159663 15 1 0 -5.714103 -0.166275 -1.226331 16 1 0 -5.378785 1.505193 -0.785017 17 6 0 -4.417445 -0.006926 1.205933 18 1 0 -4.667484 0.988681 1.585300 19 1 0 -5.343107 -0.585813 1.175486 20 1 0 -3.764438 -0.491775 1.933229 21 6 0 -1.231157 0.509494 1.862073 22 1 0 -0.174869 0.482926 2.142098 23 1 0 -1.699161 1.389477 2.297870 24 1 0 -1.675940 -0.377153 2.326593 25 6 0 -2.786382 2.467779 -0.010007 26 1 0 -3.671189 2.846917 -0.523080 27 1 0 -2.953044 2.626222 1.059408 28 6 0 -1.557930 3.271254 -0.491628 29 1 0 -1.506433 3.216020 -1.582413 30 1 0 -1.676588 4.322757 -0.215889 31 6 0 0.364813 1.679265 -0.466764 32 1 0 0.062660 1.403250 -1.475628 33 6 0 -0.313936 2.718467 0.123822 34 6 0 0.141169 3.344360 1.399022 35 1 0 -0.701962 3.659518 2.019128 36 1 0 0.809423 2.715316 1.985631 37 1 0 0.694942 4.258965 1.146958 38 6 0 1.712502 1.181905 -0.007148 39 1 0 1.643737 0.708108 0.980106 40 7 0 -6.445406 -3.240989 -0.515428 41 1 0 -6.972932 -3.106823 -1.374614 42 1 0 -6.125686 -4.202659 -0.521279 43 1 0 -7.110535 -3.162074 0.244357 44 1 0 -4.253942 -2.030465 -0.551548 45 1 0 2.358695 2.056652 0.147603 46 6 0 2.405086 0.210473 -0.976444 47 1 0 1.866089 -0.744803 -0.995454 48 1 0 2.353429 0.619881 -1.992800 49 6 0 3.856452 -0.027992 -0.609184 50 6 0 4.842376 0.874233 -1.294102 51 1 0 4.563349 1.927551 -1.172548 52 1 0 5.862672 0.761128 -0.931739 53 1 0 4.846958 0.673415 -2.371255 54 6 0 4.163047 -0.989883 0.273841 55 1 0 3.354386 -1.602762 0.669580 56 6 0 5.512164 -1.353035 0.784550 57 1 0 5.546274 -1.318486 1.875087 58 1 0 6.308010 -0.725436 0.388566 59 17 0 5.926902 -3.056705 0.345742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3521684 0.1022499 0.0856474 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2045.5385119607 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000003 0.000032 0.000023 Rot= 1.000000 -0.000008 0.000009 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97590639 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17743865D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129150 0.000048009 0.000006629 2 6 0.000225097 0.000143905 -0.000157582 3 6 0.000568443 0.000569320 -0.000329424 4 6 0.000301296 0.000248279 -0.000077503 5 6 0.000485557 0.000276843 0.000225131 6 6 0.000260756 -0.000051644 0.000156811 7 1 0.000043034 0.000021790 -0.000033650 8 1 -0.000004366 0.000009928 -0.000007271 9 1 0.000110565 -0.000051895 0.000070692 10 1 0.000016695 -0.000049750 -0.000041683 11 1 -0.000037485 -0.000025898 0.000009421 12 1 -0.000011126 0.000014857 -0.000063842 13 6 0.000449176 -0.000725606 -0.000238232 14 1 -0.000048298 -0.000041304 0.000018229 15 1 0.000154174 0.000198488 0.000007947 16 1 -0.000170906 0.000351843 0.000170122 17 6 0.000221790 0.000951735 0.000168145 18 1 0.000246099 -0.000533974 -0.000239529 19 1 -0.000257194 -0.000339599 -0.000005768 20 1 -0.000020818 -0.000000388 -0.000025759 21 6 0.000144097 0.000280091 -0.000055906 22 1 0.000002281 -0.000024941 0.000006068 23 1 -0.000022706 0.000003997 0.000015713 24 1 -0.000037994 -0.000037238 0.000005215 25 6 -0.000017927 0.000058098 -0.000201008 26 1 -0.000025206 0.000004735 -0.000031313 27 1 -0.000024523 0.000000379 0.000075015 28 6 0.000041739 0.000223511 -0.000016079 29 1 0.000008724 -0.000017706 -0.000015346 30 1 -0.000029946 0.000025609 -0.000015986 31 6 -0.000857697 -0.001304601 0.000236474 32 1 0.000039426 0.000123984 0.000138939 33 6 -0.000080104 -0.000247648 0.000029505 34 6 0.000056176 0.000127286 -0.000257619 35 1 -0.000036125 0.000150246 0.000036022 36 1 0.000173672 -0.000244911 0.000227109 37 1 -0.000036738 -0.000100251 -0.000048735 38 6 -0.000350838 -0.000079762 -0.000125943 39 1 -0.000061607 -0.000253563 0.000575445 40 7 -0.000756745 0.001398695 -0.002860309 41 1 0.001399719 -0.000400165 0.001813371 42 1 0.000216368 -0.000877910 0.000034420 43 1 -0.000745607 -0.000056106 0.001171956 44 1 0.000034435 0.000117910 -0.000044887 45 1 -0.000234353 -0.000601383 -0.000263595 46 6 -0.001197604 -0.001519101 -0.000668406 47 1 0.000958359 0.001795214 0.000242192 48 1 -0.000009834 -0.000027512 0.000346241 49 6 -0.000034744 0.000512899 -0.000256909 50 6 -0.000709981 0.000570033 0.000432857 51 1 0.000134928 -0.000281621 -0.000050347 52 1 0.000262148 -0.000084168 0.000118521 53 1 -0.000086500 0.000058100 0.000057135 54 6 -0.000306135 -0.000360240 -0.000146811 55 1 -0.000143550 -0.000126793 0.000056151 56 6 0.000003139 0.000307877 0.000288474 57 1 0.000060744 0.000004437 -0.000295325 58 1 -0.000293264 -0.000295422 0.000169916 59 17 -0.000097869 0.000163001 -0.000335096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860309 RMS 0.000463864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt289 Step number 1 out of a maximum of 20 Point Number: 289 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14430 NET REACTION COORDINATE UP TO THIS POINT = 41.59509 # OF POINTS ALONG THE PATH = 289 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.831107 0.052538 -0.208524 2 6 0 -2.556878 1.003596 -0.340233 3 6 0 -1.389866 0.397275 0.380341 4 6 0 -0.950691 -0.911888 -0.192777 5 6 0 -2.155173 -1.886097 -0.031384 6 6 0 -3.408682 -1.343255 -0.699548 7 1 0 -2.321422 0.941715 -1.411514 8 1 0 -0.728970 -0.829029 -1.259340 9 1 0 -0.073668 -1.310123 0.322049 10 1 0 -1.858521 -2.836838 -0.483568 11 1 0 -2.328703 -2.094077 1.029012 12 1 0 -3.238005 -1.294283 -1.783412 13 6 0 -4.919462 0.582092 -1.152218 14 1 0 -4.533531 0.761941 -2.160217 15 1 0 -5.710236 -0.168609 -1.228106 16 1 0 -5.379075 1.503308 -0.785717 17 6 0 -4.416300 -0.005543 1.205749 18 1 0 -4.666643 0.989088 1.582040 19 1 0 -5.340656 -0.589293 1.175907 20 1 0 -3.761315 -0.487856 1.933514 21 6 0 -1.230014 0.511407 1.861499 22 1 0 -0.174487 0.482890 2.144772 23 1 0 -1.697782 1.391825 2.297124 24 1 0 -1.677813 -0.374906 2.323930 25 6 0 -2.786698 2.468390 -0.011441 26 1 0 -3.670465 2.847311 -0.527416 27 1 0 -2.955968 2.627070 1.057886 28 6 0 -1.557461 3.272360 -0.491484 29 1 0 -1.505373 3.217808 -1.582227 30 1 0 -1.675697 4.323492 -0.214411 31 6 0 0.359073 1.671698 -0.464173 32 1 0 0.057292 1.399739 -1.473501 33 6 0 -0.315033 2.717038 0.124230 34 6 0 0.142466 3.343403 1.398026 35 1 0 -0.700129 3.670788 2.014736 36 1 0 0.803260 2.708704 1.989956 37 1 0 0.705918 4.251277 1.142509 38 6 0 1.707689 1.175710 -0.005086 39 1 0 1.636593 0.693791 0.980615 40 7 0 -6.445579 -3.239580 -0.514784 41 1 0 -6.968763 -3.103757 -1.369582 42 1 0 -6.123170 -4.203298 -0.525010 43 1 0 -7.110980 -3.167670 0.250011 44 1 0 -4.250977 -2.030680 -0.549385 45 1 0 2.352110 2.048127 0.154750 46 6 0 2.403005 0.209664 -0.978149 47 1 0 1.868192 -0.741143 -0.998517 48 1 0 2.351092 0.625108 -1.991948 49 6 0 3.854635 -0.027159 -0.609592 50 6 0 4.840174 0.877188 -1.290826 51 1 0 4.564618 1.929665 -1.162015 52 1 0 5.861138 0.760137 -0.930111 53 1 0 4.842622 0.684317 -2.369059 54 6 0 4.160754 -0.990835 0.272131 55 1 0 3.351277 -1.607013 0.663850 56 6 0 5.509359 -1.353179 0.785114 57 1 0 5.542342 -1.319475 1.874772 58 1 0 6.305012 -0.724392 0.391589 59 17 0 5.926711 -3.056157 0.344897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3524530 0.1023186 0.0857049 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2046.1538085501 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000065 -0.000028 0.000091 Rot= 1.000000 -0.000007 0.000009 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97598904 A.U. after 13 cycles NFock= 13 Conv=0.81D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17357438D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570771 0.000121238 -0.000096053 2 6 0.000196845 0.000002055 -0.000108016 3 6 0.000790024 0.000619892 -0.000297275 4 6 0.000289380 0.000192133 0.000034996 5 6 0.000506914 0.000234189 0.000185225 6 6 0.000444631 -0.000129921 0.000222703 7 1 -0.000067981 -0.000043892 0.000096318 8 1 -0.000025520 0.000021079 -0.000069151 9 1 0.000037183 -0.000027951 0.000042552 10 1 -0.000080174 0.000024375 0.000000639 11 1 -0.000039916 -0.000021124 -0.000054173 12 1 -0.000077412 -0.000031138 0.000045623 13 6 -0.000042573 0.000113697 -0.000022199 14 1 0.000049995 0.000033625 -0.000081803 15 1 -0.000118767 -0.000065289 0.000022682 16 1 0.000163232 -0.000197591 -0.000108300 17 6 0.000274303 -0.000830467 -0.000240628 18 1 -0.000271665 0.000434731 0.000255916 19 1 0.000451865 0.000386744 0.000055835 20 1 -0.000219018 0.000115899 -0.000136512 21 6 0.000094344 0.000179951 -0.000012911 22 1 -0.000104794 -0.000018495 -0.000046766 23 1 0.000014244 -0.000056057 -0.000010209 24 1 0.000025034 0.000090697 -0.000024577 25 6 -0.000251673 0.000190910 -0.000282691 26 1 0.000187557 -0.000061787 0.000179551 27 1 0.000051786 -0.000008206 -0.000164953 28 6 0.000061457 0.000129876 0.000016206 29 1 -0.000006180 -0.000002274 -0.000036317 30 1 0.000007804 0.000036800 -0.000006502 31 6 -0.001148985 -0.000326422 0.000918296 32 1 0.000016997 -0.000124896 -0.000258679 33 6 -0.000011244 -0.000569116 -0.000072152 34 6 0.000004696 -0.000283145 0.000635913 35 1 0.000611195 -0.000166001 -0.000435142 36 1 -0.000399193 0.000505015 -0.000356815 37 1 0.000034431 -0.000176360 0.000041501 38 6 -0.001187152 -0.002002597 0.000932388 39 1 0.000166039 0.000525860 -0.000639739 40 7 0.001071220 -0.001752524 0.003650081 41 1 -0.001535764 0.000447294 -0.002165088 42 1 -0.000406295 0.001455794 0.000085992 43 1 0.000983915 -0.000086504 -0.001413716 44 1 0.000107422 0.000138928 -0.000120690 45 1 0.000318574 0.000497331 0.000058682 46 6 0.000536919 0.001736824 -0.000230970 47 1 -0.000818993 -0.001519474 -0.000174863 48 1 0.000040697 -0.000250803 0.000228266 49 6 -0.000300158 0.000121948 -0.000077214 50 6 0.000021968 0.000408106 0.000719671 51 1 -0.000116748 0.000277657 0.000043014 52 1 -0.000001685 -0.000106303 -0.000096098 53 1 -0.000060018 -0.000106389 -0.000130483 54 6 -0.000787146 -0.000550889 -0.000167092 55 1 0.000380366 0.000294631 -0.000088544 56 6 -0.000157157 0.000108523 -0.000286488 57 1 -0.000029913 -0.000044094 0.000331427 58 1 -0.000125937 -0.000173189 -0.000000290 59 17 -0.000119746 0.000287092 -0.000290377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650081 RMS 0.000558547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt290 Step number 1 out of a maximum of 20 Point Number: 290 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14315 NET REACTION COORDINATE UP TO THIS POINT = 41.73824 # OF POINTS ALONG THE PATH = 290 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.828054 0.053529 -0.209157 2 6 0 -2.555605 1.004382 -0.341343 3 6 0 -1.385223 0.401103 0.378535 4 6 0 -0.947948 -0.910367 -0.192927 5 6 0 -2.151773 -1.884334 -0.029874 6 6 0 -3.405208 -1.342925 -0.698666 7 1 0 -2.320922 0.942392 -1.412578 8 1 0 -0.726961 -0.828713 -1.260048 9 1 0 -0.069470 -1.307257 0.321526 10 1 0 -1.855615 -2.835798 -0.480559 11 1 0 -2.325546 -2.090875 1.030624 12 1 0 -3.234706 -1.295154 -1.782544 13 6 0 -4.918109 0.581057 -1.153231 14 1 0 -4.531777 0.761547 -2.161280 15 1 0 -5.707627 -0.171112 -1.229096 16 1 0 -5.378686 1.501288 -0.787355 17 6 0 -4.413964 -0.004912 1.204736 18 1 0 -4.668298 0.990470 1.581415 19 1 0 -5.337048 -0.588078 1.174649 20 1 0 -3.760278 -0.485170 1.933918 21 6 0 -1.229254 0.513281 1.860756 22 1 0 -0.174785 0.483690 2.147123 23 1 0 -1.697063 1.393811 2.295980 24 1 0 -1.679281 -0.372495 2.321197 25 6 0 -2.786953 2.469206 -0.013254 26 1 0 -3.670108 2.847981 -0.528592 27 1 0 -2.956339 2.627796 1.055557 28 6 0 -1.557239 3.273540 -0.491771 29 1 0 -1.504051 3.220215 -1.582653 30 1 0 -1.674256 4.324525 -0.213154 31 6 0 0.352876 1.665882 -0.461414 32 1 0 0.052101 1.393976 -1.471731 33 6 0 -0.316774 2.715032 0.124946 34 6 0 0.143528 3.342186 1.397461 35 1 0 -0.695862 3.677896 2.010741 36 1 0 0.798355 2.705198 1.991060 37 1 0 0.716241 4.244104 1.138863 38 6 0 1.701743 1.168840 -0.002740 39 1 0 1.630544 0.684778 0.979177 40 7 0 -6.444320 -3.239962 -0.512625 41 1 0 -6.974878 -3.101151 -1.369281 42 1 0 -6.122088 -4.199685 -0.523989 43 1 0 -7.106689 -3.167918 0.250535 44 1 0 -4.247066 -2.029162 -0.549956 45 1 0 2.344955 2.042389 0.162535 46 6 0 2.401387 0.210290 -0.978846 47 1 0 1.867074 -0.745669 -1.007794 48 1 0 2.350721 0.628692 -1.990139 49 6 0 3.852831 -0.026244 -0.609421 50 6 0 4.838495 0.880271 -1.287271 51 1 0 4.564243 1.932930 -1.151338 52 1 0 5.859427 0.758546 -0.929314 53 1 0 4.837834 0.693644 -2.366544 54 6 0 4.158001 -0.992977 0.269864 55 1 0 3.349648 -1.609380 0.659946 56 6 0 5.506771 -1.353543 0.784874 57 1 0 5.537108 -1.321029 1.875413 58 1 0 6.301822 -0.725140 0.392394 59 17 0 5.926254 -3.055809 0.344147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3527197 0.1023964 0.0857657 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2046.8602248079 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000009 0.000029 0.000011 Rot= 1.000000 -0.000004 0.000009 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97608689 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17129569D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222774 -0.000017356 -0.000094193 2 6 0.000145254 0.000168449 -0.000154422 3 6 0.000711580 0.000696609 -0.000279696 4 6 0.000573670 0.000134760 -0.000053622 5 6 0.000594950 0.000218637 0.000243512 6 6 0.000742649 0.000521195 -0.000113813 7 1 0.000027321 0.000006773 -0.000069861 8 1 -0.000028247 -0.000021655 0.000098986 9 1 -0.000251265 0.000007727 -0.000105434 10 1 -0.000010948 -0.000045082 -0.000032314 11 1 -0.000033173 -0.000042488 0.000041239 12 1 0.000048023 0.000062640 -0.000028038 13 6 0.000492911 -0.000305846 -0.000200482 14 1 -0.000056536 -0.000031701 0.000050784 15 1 -0.000044062 -0.000003258 0.000020224 16 1 -0.000020000 0.000143273 0.000061359 17 6 0.000116154 0.000914710 0.000071784 18 1 0.000184122 -0.000449518 -0.000186770 19 1 -0.000253295 -0.000250594 -0.000032356 20 1 0.000126728 -0.000095933 0.000097806 21 6 0.000142198 0.000237913 -0.000042592 22 1 -0.000001922 -0.000034340 -0.000014398 23 1 -0.000035404 0.000003560 0.000019184 24 1 -0.000036708 -0.000014850 0.000028531 25 6 0.000278501 -0.000062082 -0.000174849 26 1 -0.000215712 0.000095244 -0.000176767 27 1 -0.000014353 0.000008371 0.000179460 28 6 0.000150904 0.000151611 -0.000006314 29 1 -0.000005554 -0.000024383 0.000067036 30 1 -0.000001717 -0.000074831 -0.000011962 31 6 -0.000874533 -0.001370533 0.000253233 32 1 0.000099207 0.000175236 0.000130709 33 6 -0.000371101 0.000301692 0.000083311 34 6 0.000623378 -0.000080328 -0.000672132 35 1 -0.000260948 0.000235444 0.000197992 36 1 0.000099895 -0.000062909 0.000174859 37 1 -0.000269515 -0.000381313 0.000066941 38 6 -0.000705407 -0.000461091 0.000107849 39 1 0.000027664 -0.000294617 0.000618589 40 7 -0.001172671 0.002220682 -0.002503572 41 1 0.001438654 -0.000553298 0.001925413 42 1 0.000528136 -0.001692226 -0.000222807 43 1 -0.000681707 0.000092515 0.000952814 44 1 -0.000422445 -0.000407023 0.000189045 45 1 -0.000036728 0.000061165 -0.000128308 46 6 -0.000812610 -0.001372153 -0.000186732 47 1 0.000521037 0.000946274 0.000130483 48 1 -0.000012189 0.000268948 -0.000439437 49 6 -0.000452137 -0.000397453 0.000298609 50 6 -0.000435923 0.000759457 0.000761091 51 1 0.000090013 -0.000126198 -0.000028686 52 1 0.000266372 -0.000027968 -0.000040230 53 1 -0.000012866 -0.000075803 -0.000162571 54 6 0.000171810 0.000496136 -0.000471853 55 1 -0.000256689 -0.000193583 0.000105821 56 6 -0.000941547 -0.000493346 0.000237119 57 1 0.000059679 0.000039757 -0.000190643 58 1 0.000334025 0.000317690 -0.000106384 59 17 -0.000089696 0.000177295 -0.000282547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503572 RMS 0.000488672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt291 Step number 1 out of a maximum of 20 Point Number: 291 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14228 NET REACTION COORDINATE UP TO THIS POINT = 41.88052 # OF POINTS ALONG THE PATH = 291 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826082 0.053779 -0.209420 2 6 0 -2.554214 1.005128 -0.342472 3 6 0 -1.380352 0.404917 0.376858 4 6 0 -0.945371 -0.909224 -0.192950 5 6 0 -2.148473 -1.882846 -0.028533 6 6 0 -3.402365 -1.342405 -0.698060 7 1 0 -2.319827 0.943628 -1.414033 8 1 0 -0.724187 -0.829370 -1.259970 9 1 0 -0.067880 -1.306299 0.321344 10 1 0 -1.852488 -2.834976 -0.478174 11 1 0 -2.322363 -2.088604 1.032287 12 1 0 -3.231276 -1.295170 -1.781874 13 6 0 -4.916162 0.579606 -1.154040 14 1 0 -4.530304 0.759951 -2.162049 15 1 0 -5.704719 -0.173879 -1.229618 16 1 0 -5.378061 1.499469 -0.788920 17 6 0 -4.412965 -0.003736 1.204501 18 1 0 -4.667547 0.990716 1.579468 19 1 0 -5.335140 -0.589265 1.173951 20 1 0 -3.758663 -0.482676 1.934351 21 6 0 -1.228282 0.514868 1.860397 22 1 0 -0.174460 0.483141 2.149745 23 1 0 -1.695775 1.396056 2.295251 24 1 0 -1.681703 -0.370194 2.319073 25 6 0 -2.786725 2.469596 -0.014530 26 1 0 -3.669293 2.848763 -0.532205 27 1 0 -2.957673 2.628479 1.054281 28 6 0 -1.556742 3.274627 -0.491795 29 1 0 -1.502922 3.221957 -1.582510 30 1 0 -1.673533 4.325088 -0.211876 31 6 0 0.346976 1.658918 -0.458119 32 1 0 0.048427 1.390860 -1.469817 33 6 0 -0.318220 2.714576 0.125183 34 6 0 0.145211 3.341000 1.395900 35 1 0 -0.692923 3.688902 2.006998 36 1 0 0.793371 2.700853 1.994100 37 1 0 0.725700 4.235882 1.134662 38 6 0 1.696575 1.162305 0.000063 39 1 0 1.625055 0.669335 0.979834 40 7 0 -6.444329 -3.238463 -0.511761 41 1 0 -6.972077 -3.099330 -1.363818 42 1 0 -6.119897 -4.202152 -0.528816 43 1 0 -7.106052 -3.171089 0.255188 44 1 0 -4.244297 -2.031323 -0.546845 45 1 0 2.336252 2.037367 0.171325 46 6 0 2.399166 0.209055 -0.981871 47 1 0 1.866971 -0.745432 -1.016399 48 1 0 2.350045 0.635275 -1.991684 49 6 0 3.850428 -0.026814 -0.609877 50 6 0 4.836476 0.883586 -1.283612 51 1 0 4.564539 1.935745 -1.139203 52 1 0 5.858830 0.758053 -0.929958 53 1 0 4.832914 0.704494 -2.364498 54 6 0 4.156435 -0.992642 0.268831 55 1 0 3.347488 -1.611965 0.655821 56 6 0 5.503852 -1.354184 0.784948 57 1 0 5.532194 -1.322770 1.875352 58 1 0 6.299880 -0.722651 0.395611 59 17 0 5.926152 -3.055166 0.343415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3529825 0.1024634 0.0858218 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2047.3943515505 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000042 -0.000028 0.000066 Rot= 1.000000 -0.000008 0.000008 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97618018 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16741966D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476522 0.000208084 -0.000026701 2 6 0.000122397 0.000027043 -0.000122230 3 6 0.000785804 0.000657189 -0.000363732 4 6 0.000156781 0.000220051 -0.000090837 5 6 0.000490691 0.000297499 0.000216717 6 6 -0.000002980 -0.000598764 0.000410471 7 1 -0.000020361 -0.000007297 0.000039768 8 1 -0.000004910 0.000015247 -0.000052085 9 1 0.000265260 -0.000091862 0.000148085 10 1 -0.000036474 0.000006262 -0.000023232 11 1 -0.000027872 0.000005365 -0.000069949 12 1 -0.000080820 -0.000020329 -0.000014568 13 6 0.000210112 -0.000427364 -0.000139898 14 1 0.000039885 -0.000017224 -0.000085842 15 1 0.000004597 0.000117730 0.000017808 16 1 -0.000035338 0.000153999 0.000078628 17 6 0.000403202 -0.000203386 -0.000321253 18 1 -0.000140126 0.000304941 0.000120792 19 1 -0.000022752 0.000032220 0.000032770 20 1 0.000009143 -0.000040886 -0.000001349 21 6 0.000165752 0.000217752 0.000020953 22 1 -0.000167669 -0.000014108 -0.000022870 23 1 0.000050722 -0.000080707 -0.000014429 24 1 0.000046370 0.000100412 -0.000053463 25 6 -0.000201703 0.000157732 -0.000343989 26 1 0.000151157 -0.000076025 0.000136215 27 1 0.000002427 -0.000016750 -0.000026285 28 6 0.000108919 0.000245796 -0.000039811 29 1 -0.000017814 -0.000025745 -0.000030138 30 1 -0.000023661 0.000033817 0.000001746 31 6 -0.001321779 -0.000915683 0.000581464 32 1 0.000012231 0.000038169 -0.000004986 33 6 0.000092761 -0.000549322 -0.000009881 34 6 -0.000436259 -0.000060034 0.000488135 35 1 0.000499781 -0.000220330 -0.000395810 36 1 -0.000063243 0.000044243 -0.000061736 37 1 0.000194285 0.000205441 -0.000112291 38 6 -0.000777069 -0.001545594 0.000721638 39 1 0.000117593 0.000491013 -0.000514858 40 7 0.001585839 -0.002271444 0.002434789 41 1 -0.001253080 0.000397673 -0.001830374 42 1 -0.000653903 0.002040962 0.000180705 43 1 0.000434078 -0.000104999 -0.000628938 44 1 0.000484394 0.000542456 -0.000231131 45 1 0.000128503 -0.000264679 -0.000131846 46 6 -0.000172387 0.000870868 -0.000266713 47 1 -0.000159441 -0.000185805 0.000028576 48 1 0.000035162 -0.000259830 0.000490901 49 6 -0.000107133 0.000792312 -0.000458196 50 6 -0.000431104 0.000509141 0.000562292 51 1 0.000032460 -0.000145461 -0.000059918 52 1 -0.000010012 -0.000087485 0.000000395 53 1 -0.000039934 0.000007061 0.000054847 54 6 -0.000811415 -0.000927165 -0.000043772 55 1 0.000201070 0.000151615 -0.000022973 56 6 0.000086880 0.000362211 0.000091919 57 1 0.000049564 -0.000001804 -0.000017086 58 1 -0.000279015 -0.000319950 0.000134045 59 17 -0.000146089 0.000225726 -0.000360485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434789 RMS 0.000484948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt292 Step number 1 out of a maximum of 20 Point Number: 292 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14396 NET REACTION COORDINATE UP TO THIS POINT = 42.02448 # OF POINTS ALONG THE PATH = 292 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.823250 0.054698 -0.209822 2 6 0 -2.553155 1.006061 -0.343720 3 6 0 -1.375464 0.408906 0.374865 4 6 0 -0.942363 -0.907774 -0.193131 5 6 0 -2.144885 -1.881078 -0.027165 6 6 0 -3.399172 -1.342292 -0.696959 7 1 0 -2.319028 0.945033 -1.415393 8 1 0 -0.721356 -0.829529 -1.260449 9 1 0 -0.063522 -1.303833 0.321297 10 1 0 -1.849118 -2.833737 -0.475941 11 1 0 -2.319029 -2.085743 1.033628 12 1 0 -3.228016 -1.295247 -1.780889 13 6 0 -4.914145 0.578254 -1.154983 14 1 0 -4.528462 0.758898 -2.163186 15 1 0 -5.701653 -0.175611 -1.230551 16 1 0 -5.377686 1.497916 -0.789885 17 6 0 -4.410804 -0.002748 1.203660 18 1 0 -4.669024 0.992041 1.577520 19 1 0 -5.331648 -0.591255 1.173718 20 1 0 -3.755091 -0.479119 1.934417 21 6 0 -1.227255 0.516831 1.859603 22 1 0 -0.174763 0.483836 2.152330 23 1 0 -1.694469 1.398047 2.294282 24 1 0 -1.682986 -0.367731 2.315999 25 6 0 -2.786803 2.470390 -0.016079 26 1 0 -3.668663 2.849333 -0.534265 27 1 0 -2.958906 2.628781 1.052655 28 6 0 -1.556200 3.275897 -0.491866 29 1 0 -1.501912 3.223523 -1.582510 30 1 0 -1.672404 4.326074 -0.210711 31 6 0 0.340390 1.651703 -0.455636 32 1 0 0.042661 1.388071 -1.468240 33 6 0 -0.319512 2.712683 0.125887 34 6 0 0.146145 3.340239 1.395337 35 1 0 -0.689263 3.696679 2.002617 36 1 0 0.788047 2.696470 1.996762 37 1 0 0.736023 4.229397 1.129651 38 6 0 1.691069 1.155651 0.001770 39 1 0 1.619500 0.661535 0.978489 40 7 0 -6.443086 -3.238710 -0.510384 41 1 0 -6.977721 -3.097932 -1.363095 42 1 0 -6.118864 -4.197302 -0.527526 43 1 0 -7.102706 -3.171890 0.257448 44 1 0 -4.240173 -2.029095 -0.547641 45 1 0 2.330249 2.029075 0.176082 46 6 0 2.396961 0.209235 -0.981502 47 1 0 1.866861 -0.746209 -1.020260 48 1 0 2.348200 0.638154 -1.988966 49 6 0 3.848495 -0.025110 -0.609435 50 6 0 4.834020 0.886518 -1.280314 51 1 0 4.565964 1.938105 -1.129424 52 1 0 5.856723 0.755602 -0.930102 53 1 0 4.826517 0.714187 -2.362058 54 6 0 4.153357 -0.995063 0.266605 55 1 0 3.344989 -1.615613 0.651323 56 6 0 5.501160 -1.354357 0.785048 57 1 0 5.528863 -1.323171 1.874960 58 1 0 6.296374 -0.722858 0.396710 59 17 0 5.925682 -3.054796 0.342532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3532584 0.1025469 0.0858863 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2048.1479720102 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000032 0.000037 0.000019 Rot= 1.000000 0.000001 0.000005 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97628467 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16460997D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349272 0.000036164 -0.000147541 2 6 0.000292017 0.000014025 -0.000114989 3 6 0.000916027 0.000822724 -0.000448531 4 6 0.000418917 0.000059511 0.000043721 5 6 0.000556700 0.000163422 0.000151348 6 6 0.000929028 0.000625656 -0.000139138 7 1 -0.000025223 -0.000015262 0.000007744 8 1 -0.000008520 0.000012031 0.000007425 9 1 -0.000165701 0.000027257 -0.000071338 10 1 -0.000028643 0.000001067 0.000023752 11 1 0.000003477 -0.000042047 0.000061278 12 1 0.000014628 -0.000000352 0.000012982 13 6 0.000304686 0.000076766 -0.000078735 14 1 0.000014793 -0.000013227 0.000010021 15 1 -0.000192022 -0.000139510 0.000016561 16 1 0.000122800 -0.000077219 -0.000063559 17 6 0.000161555 -0.000016360 0.000081275 18 1 0.000023074 -0.000149608 -0.000011031 19 1 0.000230694 0.000190764 0.000004498 20 1 -0.000181606 0.000100834 -0.000110128 21 6 0.000149806 0.000179524 -0.000080633 22 1 0.000048753 -0.000040325 -0.000007573 23 1 -0.000064552 0.000039833 0.000028645 24 1 -0.000030869 -0.000003580 0.000029141 25 6 -0.000005712 0.000018458 -0.000130029 26 1 -0.000034778 0.000042214 -0.000020482 27 1 0.000025323 0.000014111 -0.000040583 28 6 0.000138603 0.000086684 0.000047563 29 1 0.000014621 0.000012321 -0.000056969 30 1 0.000017710 0.000002909 0.000003966 31 6 -0.001191863 -0.000661332 0.000970215 32 1 0.000020254 -0.000125849 -0.000267451 33 6 -0.000191105 -0.000122072 0.000026910 34 6 0.000765542 -0.000175374 -0.000385474 35 1 -0.000153361 0.000163511 0.000061068 36 1 -0.000066361 0.000210823 -0.000127742 37 1 -0.000301488 -0.000452818 0.000185023 38 6 -0.001118994 -0.000919240 0.000131252 39 1 0.000024598 -0.000267173 0.000625849 40 7 -0.001657367 0.002416927 -0.000933407 41 1 0.000998475 -0.000381188 0.001275242 42 1 0.000676841 -0.001999350 -0.000199957 43 1 0.000091849 0.000029824 0.000012795 44 1 -0.000480770 -0.000445017 0.000169967 45 1 0.000237595 0.000565453 -0.000014053 46 6 -0.000117246 -0.000062262 -0.000391349 47 1 -0.000079310 -0.000292284 -0.000047992 48 1 -0.000035106 0.000054195 -0.000183855 49 6 -0.000529162 -0.000529163 0.000408632 50 6 -0.000160054 0.000385216 0.000545958 51 1 -0.000094684 0.000259662 0.000063535 52 1 0.000116207 -0.000039640 -0.000046890 53 1 0.000018484 -0.000081129 -0.000077722 54 6 -0.000088377 0.000363200 -0.000431618 55 1 -0.000044212 -0.000009538 0.000012148 56 6 -0.000624851 -0.000245225 -0.000325685 57 1 -0.000037141 -0.000023570 0.000318066 58 1 0.000140543 0.000119945 -0.000105308 59 17 -0.000113795 0.000234685 -0.000276820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416927 RMS 0.000421356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt293 Step number 1 out of a maximum of 20 Point Number: 293 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14404 NET REACTION COORDINATE UP TO THIS POINT = 42.16853 # OF POINTS ALONG THE PATH = 293 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820545 0.055460 -0.210392 2 6 0 -2.551231 1.006798 -0.345135 3 6 0 -1.369664 0.412990 0.372678 4 6 0 -0.939742 -0.906841 -0.193148 5 6 0 -2.141601 -1.879560 -0.025783 6 6 0 -3.395970 -1.341592 -0.696436 7 1 0 -2.318175 0.946072 -1.416998 8 1 0 -0.718585 -0.830378 -1.260600 9 1 0 -0.061005 -1.302360 0.321300 10 1 0 -1.846441 -2.832961 -0.473139 11 1 0 -2.315696 -2.083342 1.035417 12 1 0 -3.225162 -1.296327 -1.780451 13 6 0 -4.912577 0.577268 -1.155779 14 1 0 -4.527275 0.757492 -2.164089 15 1 0 -5.699353 -0.178298 -1.230269 16 1 0 -5.376496 1.496366 -0.791851 17 6 0 -4.409072 -0.002067 1.203013 18 1 0 -4.668219 0.992397 1.577098 19 1 0 -5.329279 -0.589037 1.171921 20 1 0 -3.755552 -0.478063 1.934591 21 6 0 -1.226089 0.518385 1.858948 22 1 0 -0.174451 0.482913 2.155222 23 1 0 -1.692991 1.400279 2.293211 24 1 0 -1.685627 -0.365362 2.313246 25 6 0 -2.786794 2.470868 -0.017680 26 1 0 -3.668159 2.850217 -0.536199 27 1 0 -2.959026 2.629447 1.050731 28 6 0 -1.555872 3.277100 -0.492143 29 1 0 -1.500166 3.225887 -1.583010 30 1 0 -1.671252 4.327047 -0.209554 31 6 0 0.333422 1.645183 -0.451785 32 1 0 0.038406 1.381882 -1.466354 33 6 0 -0.321481 2.711555 0.126592 34 6 0 0.147800 3.338864 1.394014 35 1 0 -0.685965 3.705397 1.998463 36 1 0 0.784082 2.693494 1.997949 37 1 0 0.744139 4.221267 1.126505 38 6 0 1.685137 1.149437 0.004932 39 1 0 1.613717 0.647876 0.979689 40 7 0 -6.442954 -3.237727 -0.508762 41 1 0 -6.974578 -3.094460 -1.358904 42 1 0 -6.116477 -4.200663 -0.532308 43 1 0 -7.100884 -3.175222 0.259667 44 1 0 -4.237656 -2.029816 -0.545001 45 1 0 2.321638 2.025295 0.185105 46 6 0 2.394930 0.208982 -0.983625 47 1 0 1.866815 -0.748833 -1.029119 48 1 0 2.346734 0.643047 -1.988760 49 6 0 3.846077 -0.025392 -0.609622 50 6 0 4.832039 0.889212 -1.276997 51 1 0 4.564484 1.941048 -1.118733 52 1 0 5.855753 0.754489 -0.930257 53 1 0 4.821548 0.722727 -2.359883 54 6 0 4.151520 -0.995286 0.265250 55 1 0 3.343397 -1.617365 0.647990 56 6 0 5.498599 -1.354712 0.784647 57 1 0 5.523400 -1.325195 1.875740 58 1 0 6.294111 -0.721835 0.398307 59 17 0 5.925377 -3.054224 0.341867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3535333 0.1026214 0.0859466 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2048.7709999653 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000029 -0.000052 0.000047 Rot= 1.000000 -0.000006 0.000009 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97638802 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16123928D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398925 0.000107803 -0.000069942 2 6 0.000044375 0.000050179 -0.000023237 3 6 0.000747891 0.000846092 -0.000369892 4 6 0.000439712 0.000108853 -0.000070557 5 6 0.000482474 0.000283547 0.000272692 6 6 0.000071644 -0.000292980 0.000263279 7 1 0.000033864 0.000003610 -0.000054390 8 1 0.000008425 0.000001631 -0.000011455 9 1 0.000033209 -0.000046919 -0.000001808 10 1 0.000017291 -0.000043849 -0.000038007 11 1 -0.000024801 0.000027163 -0.000076663 12 1 0.000005976 0.000024898 -0.000000297 13 6 0.000411880 -0.000608705 -0.000127050 14 1 0.000030609 -0.000043264 -0.000082533 15 1 0.000053141 0.000176777 0.000005644 16 1 -0.000107546 0.000283891 0.000132664 17 6 0.000385960 0.000752865 -0.000264093 18 1 0.000099819 -0.000058566 -0.000070880 19 1 -0.000482356 -0.000353680 -0.000036936 20 1 0.000269142 -0.000186552 0.000195924 21 6 0.000172514 0.000147745 -0.000018943 22 1 -0.000111759 -0.000007030 -0.000019637 23 1 0.000023414 -0.000043212 -0.000006379 24 1 0.000040505 0.000111015 -0.000065415 25 6 0.000193243 0.000012110 -0.000264673 26 1 -0.000075164 0.000013366 -0.000081082 27 1 -0.000042189 -0.000012891 0.000129775 28 6 0.000170998 0.000287101 -0.000081901 29 1 -0.000026144 -0.000028864 0.000123110 30 1 -0.000019020 -0.000057808 0.000005346 31 6 -0.001134922 -0.001643356 0.000185772 32 1 0.000066005 0.000247849 0.000376706 33 6 -0.000157307 0.000047969 -0.000074661 34 6 -0.000436833 -0.000164581 -0.000088498 35 1 0.000125008 -0.000057205 -0.000035848 36 1 0.000186488 -0.000248014 0.000212816 37 1 0.000239831 0.000379197 -0.000190848 38 6 -0.000632802 -0.001163880 0.000770959 39 1 0.000100418 0.000329509 -0.000309350 40 7 0.002045675 -0.002249410 0.000569890 41 1 -0.000746106 0.000226232 -0.001091787 42 1 -0.000719113 0.002125544 0.000175551 43 1 -0.000469980 -0.000035932 0.000496344 44 1 0.000310795 0.000266340 -0.000088439 45 1 -0.000079050 -0.000337022 -0.000178513 46 6 -0.000700786 -0.000498117 0.000137372 47 1 0.000182945 0.000565464 0.000104144 48 1 0.000032294 0.000129353 -0.000204450 49 6 -0.000227369 0.000420143 -0.000135888 50 6 -0.000469344 0.000739987 0.000514536 51 1 0.000190986 -0.000425532 -0.000097190 52 1 -0.000120495 0.000047975 -0.000046675 53 1 0.000048482 0.000053841 0.000077214 54 6 -0.000357436 -0.000355271 -0.000167169 55 1 -0.000067525 -0.000051057 0.000047075 56 6 -0.000408266 -0.000041660 0.000437530 57 1 0.000076542 0.000055904 -0.000382457 58 1 0.000019654 -0.000014262 0.000055710 59 17 -0.000143819 0.000195669 -0.000362512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249410 RMS 0.000432790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt294 Step number 1 out of a maximum of 20 Point Number: 294 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14567 NET REACTION COORDINATE UP TO THIS POINT = 42.31420 # OF POINTS ALONG THE PATH = 294 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818106 0.056141 -0.210738 2 6 0 -2.550139 1.007727 -0.346242 3 6 0 -1.364388 0.417169 0.370657 4 6 0 -0.936831 -0.905715 -0.193401 5 6 0 -2.138324 -1.877886 -0.024535 6 6 0 -3.393200 -1.341304 -0.695528 7 1 0 -2.317083 0.947605 -1.418420 8 1 0 -0.715584 -0.830979 -1.261042 9 1 0 -0.058243 -1.301424 0.320918 10 1 0 -1.843339 -2.831947 -0.471056 11 1 0 -2.312805 -2.080586 1.036596 12 1 0 -3.221743 -1.295973 -1.779472 13 6 0 -4.910204 0.575983 -1.156582 14 1 0 -4.525424 0.755751 -2.165172 15 1 0 -5.696366 -0.179422 -1.230883 16 1 0 -5.375551 1.495366 -0.792797 17 6 0 -4.407349 -0.000489 1.202452 18 1 0 -4.666756 0.993491 1.575052 19 1 0 -5.327090 -0.590949 1.171614 20 1 0 -3.752153 -0.475413 1.934473 21 6 0 -1.224955 0.519982 1.858238 22 1 0 -0.174467 0.482975 2.157703 23 1 0 -1.691629 1.401950 2.292528 24 1 0 -1.687014 -0.363241 2.310041 25 6 0 -2.786344 2.471456 -0.018859 26 1 0 -3.667150 2.850906 -0.539163 27 1 0 -2.960216 2.629674 1.049699 28 6 0 -1.555127 3.278547 -0.492119 29 1 0 -1.499438 3.227318 -1.582594 30 1 0 -1.670596 4.327894 -0.208267 31 6 0 0.326575 1.636646 -0.448219 32 1 0 0.033020 1.379816 -1.463630 33 6 0 -0.322763 2.710905 0.127036 34 6 0 0.148653 3.338619 1.393030 35 1 0 -0.682388 3.715077 1.995066 36 1 0 0.779055 2.689606 2.000910 37 1 0 0.754123 4.215424 1.120810 38 6 0 1.679818 1.142558 0.007025 39 1 0 1.609702 0.638926 0.978936 40 7 0 -6.441498 -3.237767 -0.508233 41 1 0 -6.978884 -3.094055 -1.357637 42 1 0 -6.113952 -4.195286 -0.531294 43 1 0 -7.098744 -3.178023 0.264131 44 1 0 -4.233981 -2.029599 -0.544553 45 1 0 2.313519 2.018688 0.189282 46 6 0 2.392166 0.207938 -0.984324 47 1 0 1.865819 -0.748752 -1.033790 48 1 0 2.345073 0.647851 -1.988448 49 6 0 3.843686 -0.024584 -0.609314 50 6 0 4.829422 0.892183 -1.273949 51 1 0 4.566268 1.942906 -1.109805 52 1 0 5.853686 0.752973 -0.931236 53 1 0 4.815940 0.731877 -2.357757 54 6 0 4.149095 -0.996324 0.263887 55 1 0 3.340895 -1.620615 0.644105 56 6 0 5.495903 -1.354988 0.784712 57 1 0 5.520904 -1.325194 1.874727 58 1 0 6.291219 -0.721321 0.399497 59 17 0 5.924983 -3.053727 0.341010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3537844 0.1027043 0.0860105 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2049.4530969714 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000048 0.000039 0.000018 Rot= 1.000000 0.000003 0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97650014 A.U. after 13 cycles NFock= 13 Conv=0.77D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15884092D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476822 0.000120072 -0.000074269 2 6 0.000345281 -0.000141615 -0.000108565 3 6 0.001082476 0.000868237 -0.000576110 4 6 0.000128420 0.000072854 -0.000075844 5 6 0.000544440 0.000227768 0.000071041 6 6 0.000542248 0.000057775 0.000116365 7 1 -0.000040083 -0.000000995 0.000051519 8 1 0.000000089 0.000012805 0.000009054 9 1 0.000137140 -0.000006804 0.000060467 10 1 -0.000027489 0.000024714 0.000035347 11 1 0.000012894 -0.000015982 0.000065611 12 1 -0.000013118 -0.000016058 -0.000013854 13 6 0.000194666 0.000088396 -0.000026790 14 1 0.000074777 0.000012698 -0.000072463 15 1 -0.000190571 -0.000121349 0.000016882 16 1 0.000132249 -0.000087315 -0.000086877 17 6 0.000334086 -0.000631874 -0.000179791 18 1 -0.000187408 0.000371001 0.000165285 19 1 0.000264772 0.000318832 0.000031822 20 1 -0.000129232 0.000076815 -0.000107738 21 6 0.000208396 0.000157219 -0.000077376 22 1 -0.000008152 -0.000010048 0.000005962 23 1 -0.000023528 0.000016697 0.000015844 24 1 -0.000025410 0.000019420 0.000010945 25 6 -0.000225086 0.000111278 -0.000211215 26 1 0.000142290 -0.000029972 0.000108487 27 1 0.000012144 0.000012958 -0.000111718 28 6 0.000099255 0.000152085 0.000036694 29 1 0.000021991 0.000015102 -0.000120971 30 1 0.000004775 0.000060176 0.000017800 31 6 -0.001764396 -0.000364423 0.001206097 32 1 -0.000030482 -0.000147446 -0.000326917 33 6 0.000160366 -0.000697543 -0.000092208 34 6 0.000524958 0.000065767 -0.000078991 35 1 0.000099401 -0.000027873 -0.000155492 36 1 -0.000085304 0.000197311 -0.000181646 37 1 -0.000275040 -0.000382338 0.000173397 38 6 -0.001010291 -0.000977216 0.000119976 39 1 0.000037642 -0.000196223 0.000536906 40 7 -0.001891738 0.002144915 0.000803885 41 1 0.000508073 -0.000288378 0.000703441 42 1 0.000663781 -0.001851415 -0.000291447 43 1 0.000825223 0.000054379 -0.001060338 44 1 -0.000013412 0.000046534 -0.000000655 45 1 0.000258111 0.000214984 -0.000067848 46 6 -0.000087701 0.000732712 -0.000647225 47 1 -0.000180711 -0.000404195 -0.000098382 48 1 -0.000013711 -0.000345806 0.000542979 49 6 -0.000369076 0.000127373 0.000001448 50 6 -0.000254322 0.000029785 0.000257415 51 1 -0.000143719 0.000320167 0.000096663 52 1 0.000005526 -0.000007733 0.000033666 53 1 0.000024996 0.000004666 0.000087288 54 6 -0.000533553 -0.000330001 -0.000153452 55 1 0.000147461 0.000132172 -0.000048967 56 6 -0.000306673 -0.000027531 -0.000312811 57 1 -0.000046550 -0.000030022 0.000332994 58 1 0.000044954 0.000042877 -0.000045926 59 17 -0.000182950 0.000229613 -0.000309394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144915 RMS 0.000422432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt295 Step number 1 out of a maximum of 20 Point Number: 295 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14551 NET REACTION COORDINATE UP TO THIS POINT = 42.45970 # OF POINTS ALONG THE PATH = 295 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.814993 0.057009 -0.211292 2 6 0 -2.548152 1.008304 -0.347690 3 6 0 -1.358147 0.421363 0.368096 4 6 0 -0.934121 -0.904920 -0.193718 5 6 0 -2.134790 -1.876366 -0.023103 6 6 0 -3.389659 -1.340942 -0.694713 7 1 0 -2.316242 0.948910 -1.420065 8 1 0 -0.712755 -0.831876 -1.261520 9 1 0 -0.053935 -1.299241 0.320493 10 1 0 -1.840439 -2.831265 -0.467919 11 1 0 -2.309118 -2.077591 1.038490 12 1 0 -3.218169 -1.296635 -1.778713 13 6 0 -4.908533 0.574943 -1.157373 14 1 0 -4.524160 0.754390 -2.166485 15 1 0 -5.694201 -0.181586 -1.230368 16 1 0 -5.373909 1.493939 -0.794820 17 6 0 -4.405064 -0.000008 1.201556 18 1 0 -4.668106 0.994820 1.574283 19 1 0 -5.324150 -0.589537 1.170150 20 1 0 -3.750533 -0.473406 1.934625 21 6 0 -1.223707 0.521466 1.857345 22 1 0 -0.174550 0.482792 2.160991 23 1 0 -1.690405 1.403736 2.291257 24 1 0 -1.689131 -0.361058 2.306646 25 6 0 -2.786395 2.471899 -0.020582 26 1 0 -3.666279 2.851565 -0.541377 27 1 0 -2.961127 2.630284 1.047653 28 6 0 -1.554678 3.279851 -0.492170 29 1 0 -1.497691 3.230000 -1.582937 30 1 0 -1.669267 4.328948 -0.206378 31 6 0 0.318837 1.630282 -0.444725 32 1 0 0.027689 1.375539 -1.462145 33 6 0 -0.324548 2.708997 0.127890 34 6 0 0.150214 3.337376 1.391868 35 1 0 -0.678795 3.722371 1.990407 36 1 0 0.775287 2.686716 2.002267 37 1 0 0.761500 4.207779 1.117063 38 6 0 1.673888 1.136724 0.009670 39 1 0 1.604644 0.627345 0.980135 40 7 0 -6.441555 -3.236903 -0.506317 41 1 0 -6.978281 -3.091969 -1.353686 42 1 0 -6.113591 -4.198674 -0.535526 43 1 0 -7.095563 -3.177260 0.263647 44 1 0 -4.230378 -2.028133 -0.543726 45 1 0 2.306385 2.012729 0.195395 46 6 0 2.389751 0.208244 -0.984872 47 1 0 1.865485 -0.750565 -1.039400 48 1 0 2.342453 0.649317 -1.985740 49 6 0 3.841335 -0.023753 -0.609075 50 6 0 4.827121 0.894686 -1.270940 51 1 0 4.564452 1.945697 -1.099917 52 1 0 5.851952 0.752212 -0.930253 53 1 0 4.811262 0.740293 -2.355427 54 6 0 4.146541 -0.997693 0.262170 55 1 0 3.339105 -1.622433 0.640987 56 6 0 5.493417 -1.355241 0.784287 57 1 0 5.516205 -1.326445 1.875064 58 1 0 6.288741 -0.719741 0.400931 59 17 0 5.924590 -3.053230 0.340303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3540795 0.1027862 0.0860748 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2050.1869480716 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000032 -0.000010 0.000034 Rot= 1.000000 -0.000004 0.000011 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97661380 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15630596D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424816 0.000064270 -0.000134030 2 6 0.000131330 0.000072844 -0.000055634 3 6 0.000912143 0.000894899 -0.000451055 4 6 0.000763177 0.000045725 0.000029911 5 6 0.000545920 0.000240025 0.000316341 6 6 0.000634879 0.000415601 -0.000024398 7 1 0.000020810 -0.000019412 -0.000037252 8 1 -0.000011558 0.000000398 -0.000009623 9 1 -0.000271015 0.000041079 -0.000137420 10 1 0.000020779 -0.000049182 -0.000017844 11 1 -0.000010262 -0.000006722 -0.000027628 12 1 0.000025000 0.000009650 -0.000020424 13 6 0.000555594 -0.000440016 -0.000256626 14 1 0.000004121 -0.000082454 0.000063362 15 1 -0.000021414 0.000057712 -0.000008159 16 1 -0.000099285 0.000291713 0.000119784 17 6 0.000246922 0.000919781 0.000134977 18 1 0.000283969 -0.000498196 -0.000207599 19 1 -0.000211656 -0.000236618 -0.000015655 20 1 -0.000026722 -0.000011410 0.000008615 21 6 0.000193947 0.000185661 -0.000122756 22 1 0.000024126 -0.000018111 -0.000014948 23 1 -0.000022972 0.000012639 -0.000000196 24 1 -0.000007077 0.000030579 -0.000022118 25 6 0.000151666 0.000025921 -0.000158807 26 1 -0.000071487 0.000016695 -0.000072115 27 1 -0.000006063 -0.000020401 -0.000004419 28 6 0.000167636 0.000269800 -0.000002995 29 1 -0.000005662 -0.000007826 0.000094582 30 1 -0.000006061 -0.000081099 -0.000011538 31 6 -0.001009709 -0.001856746 0.000500884 32 1 0.000058572 0.000070411 0.000144384 33 6 -0.000383011 0.000476889 0.000107135 34 6 -0.000061693 -0.000374300 -0.000221068 35 1 -0.000091907 0.000034284 0.000097146 36 1 0.000124222 -0.000083445 0.000062717 37 1 0.000177783 0.000263287 -0.000109574 38 6 -0.001124060 -0.001469337 0.000742201 39 1 0.000039441 0.000309940 -0.000241739 40 7 0.002320943 -0.001812735 -0.001100493 41 1 -0.000373816 0.000217044 -0.000733520 42 1 -0.000614145 0.001747056 0.000323501 43 1 -0.001227286 -0.000081529 0.001659802 44 1 -0.000282165 -0.000323715 0.000103923 45 1 0.000187638 0.000351368 0.000029536 46 6 -0.000504987 -0.000833340 0.000503171 47 1 0.000107482 0.000184822 0.000062129 48 1 -0.000007840 0.000495715 -0.000839294 49 6 -0.000423769 -0.000229847 0.000171603 50 6 -0.000360187 0.000755132 0.000600605 51 1 0.000155296 -0.000356420 -0.000093598 52 1 -0.000202927 0.000085178 -0.000077340 53 1 0.000054518 0.000018545 0.000023212 54 6 -0.000029274 0.000312688 -0.000391250 55 1 -0.000238975 -0.000186726 0.000080497 56 6 -0.000329488 0.000094861 0.000038439 57 1 -0.000002366 -0.000003797 -0.000112174 58 1 -0.000149418 -0.000169327 0.000056798 59 17 -0.000144473 0.000240495 -0.000341966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320943 RMS 0.000469375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt296 Step number 1 out of a maximum of 20 Point Number: 296 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14604 NET REACTION COORDINATE UP TO THIS POINT = 42.60574 # OF POINTS ALONG THE PATH = 296 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.812636 0.057723 -0.211594 2 6 0 -2.546820 1.009045 -0.348814 3 6 0 -1.352181 0.425583 0.365833 4 6 0 -0.931386 -0.904098 -0.194052 5 6 0 -2.131868 -1.874750 -0.021852 6 6 0 -3.387330 -1.340349 -0.694170 7 1 0 -2.315352 0.949972 -1.421486 8 1 0 -0.710120 -0.832905 -1.262108 9 1 0 -0.052293 -1.298927 0.319771 10 1 0 -1.837779 -2.830515 -0.465357 11 1 0 -2.306232 -2.074865 1.039939 12 1 0 -3.215763 -1.297178 -1.778301 13 6 0 -4.906280 0.574064 -1.158090 14 1 0 -4.522071 0.751891 -2.167008 15 1 0 -5.691562 -0.182889 -1.230554 16 1 0 -5.372874 1.493608 -0.796306 17 6 0 -4.403539 0.001565 1.201343 18 1 0 -4.663363 0.995252 1.573199 19 1 0 -5.322812 -0.588282 1.169490 20 1 0 -3.750184 -0.472726 1.934414 21 6 0 -1.222269 0.522850 1.856551 22 1 0 -0.174037 0.481379 2.163835 23 1 0 -1.688459 1.405799 2.290111 24 1 0 -1.691739 -0.358891 2.303233 25 6 0 -2.786091 2.472340 -0.021871 26 1 0 -3.665460 2.852182 -0.543622 27 1 0 -2.961514 2.630585 1.046094 28 6 0 -1.554124 3.281404 -0.492336 29 1 0 -1.496427 3.232032 -1.582920 30 1 0 -1.668965 4.329863 -0.205268 31 6 0 0.311614 1.621618 -0.440408 32 1 0 0.022858 1.370351 -1.459222 33 6 0 -0.325996 2.709215 0.128263 34 6 0 0.151232 3.336994 1.390739 35 1 0 -0.675329 3.730759 1.987008 36 1 0 0.771747 2.684156 2.003249 37 1 0 0.770150 4.202098 1.112509 38 6 0 1.668389 1.130261 0.012730 39 1 0 1.599756 0.618813 0.980509 40 7 0 -6.440226 -3.236982 -0.506228 41 1 0 -6.981055 -3.089976 -1.352625 42 1 0 -6.109487 -4.193805 -0.535836 43 1 0 -7.094736 -3.183992 0.271065 44 1 0 -4.228135 -2.029857 -0.541382 45 1 0 2.298376 2.009411 0.202883 46 6 0 2.387417 0.207251 -0.985839 47 1 0 1.865033 -0.752075 -1.045795 48 1 0 2.340706 0.656843 -1.986321 49 6 0 3.838881 -0.023934 -0.609244 50 6 0 4.824477 0.897130 -1.268343 51 1 0 4.564861 1.947181 -1.091421 52 1 0 5.849659 0.750966 -0.931352 53 1 0 4.806229 0.748412 -2.353692 54 6 0 4.144835 -0.997803 0.261102 55 1 0 3.337050 -1.625370 0.637415 56 6 0 5.491251 -1.355162 0.784074 57 1 0 5.512765 -1.327284 1.874915 58 1 0 6.286051 -0.720493 0.401210 59 17 0 5.924165 -3.052749 0.339612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3543025 0.1028637 0.0861346 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2050.7780146235 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000029 -0.000005 0.000036 Rot= 1.000000 0.000005 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97673156 A.U. after 13 cycles NFock= 13 Conv=0.67D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15499781D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473046 0.000094228 -0.000022633 2 6 0.000350597 -0.000098206 -0.000085958 3 6 0.001150637 0.000926358 -0.000598839 4 6 0.000101797 0.000116794 -0.000213851 5 6 0.000542721 0.000308363 0.000128834 6 6 0.000143167 -0.000530473 0.000361181 7 1 -0.000014144 0.000011360 0.000012820 8 1 0.000002341 0.000003635 0.000022254 9 1 0.000277282 -0.000067564 0.000130199 10 1 -0.000027812 0.000017877 -0.000000435 11 1 -0.000024487 0.000014190 -0.000020627 12 1 -0.000032904 -0.000005815 0.000043487 13 6 0.000122277 -0.000167877 0.000105394 14 1 0.000111612 0.000067390 -0.000236303 15 1 -0.000043222 0.000046320 0.000025078 16 1 0.000120746 -0.000064745 -0.000071133 17 6 0.000535874 -0.000411731 -0.000540841 18 1 -0.000262709 0.000665714 0.000255732 19 1 -0.000118308 0.000063698 0.000002525 20 1 0.000176545 -0.000115384 0.000113263 21 6 0.000228781 0.000069988 -0.000037426 22 1 -0.000154423 0.000020723 -0.000039993 23 1 0.000042152 -0.000046040 0.000008965 24 1 0.000057895 0.000164902 -0.000053758 25 6 0.000101632 0.000010862 -0.000305125 26 1 -0.000001024 0.000022664 -0.000028609 27 1 -0.000032204 0.000014118 0.000093891 28 6 0.000121602 0.000277602 -0.000039050 29 1 -0.000016176 -0.000015123 0.000002801 30 1 -0.000017772 0.000057687 0.000017069 31 6 -0.001864654 -0.000787408 0.000961131 32 1 0.000041954 0.000092173 0.000051054 33 6 0.000113087 -0.000799654 -0.000219786 34 6 0.000297485 0.000164788 -0.000394132 35 1 -0.000042707 0.000021953 0.000055746 36 1 0.000109099 -0.000136489 0.000105443 37 1 -0.000139353 -0.000072196 0.000046993 38 6 -0.000486993 -0.000372757 0.000327709 39 1 0.000069964 -0.000249110 0.000444427 40 7 -0.002343093 0.001697255 0.002089304 41 1 0.000314900 -0.000284045 0.000646830 42 1 0.000502810 -0.001394377 -0.000332434 43 1 0.001627116 0.000035865 -0.002248244 44 1 0.000479006 0.000533506 -0.000159360 45 1 -0.000347432 -0.000683509 -0.000359319 46 6 -0.000635645 0.000496147 -0.000806090 47 1 0.000001154 0.000192168 -0.000053938 48 1 0.000043441 -0.000550270 0.000884103 49 6 -0.000279174 0.000457910 -0.000134153 50 6 -0.000402071 0.000261001 0.000328358 51 1 -0.000046272 0.000049888 0.000006605 52 1 0.000006279 0.000036453 0.000049025 53 1 0.000017748 0.000024892 0.000089259 54 6 -0.000678154 -0.000649085 -0.000020854 55 1 0.000259233 0.000211702 -0.000058638 56 6 -0.000706356 -0.000372219 0.000221397 57 1 0.000054082 0.000054801 -0.000137927 58 1 0.000343107 0.000329264 -0.000073886 59 17 -0.000224078 0.000239839 -0.000337537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343093 RMS 0.000489993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt297 Step number 1 out of a maximum of 20 Point Number: 297 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14552 NET REACTION COORDINATE UP TO THIS POINT = 42.75127 # OF POINTS ALONG THE PATH = 297 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809788 0.058376 -0.212144 2 6 0 -2.544971 1.009617 -0.350144 3 6 0 -1.346204 0.429638 0.363170 4 6 0 -0.928800 -0.903458 -0.194625 5 6 0 -2.128598 -1.873302 -0.020704 6 6 0 -3.384065 -1.340295 -0.693251 7 1 0 -2.314411 0.951550 -1.423143 8 1 0 -0.707082 -0.834089 -1.262720 9 1 0 -0.048410 -1.297416 0.319302 10 1 0 -1.834971 -2.829851 -0.462703 11 1 0 -2.303081 -2.071777 1.041312 12 1 0 -3.212129 -1.297447 -1.777265 13 6 0 -4.904262 0.572936 -1.158961 14 1 0 -4.520363 0.750560 -2.168766 15 1 0 -5.689236 -0.184081 -1.230347 16 1 0 -5.370709 1.492511 -0.798186 17 6 0 -4.401286 0.002348 1.200332 18 1 0 -4.663798 0.997145 1.572761 19 1 0 -5.320541 -0.587712 1.168298 20 1 0 -3.747539 -0.471178 1.934188 21 6 0 -1.221083 0.524137 1.855455 22 1 0 -0.174252 0.481861 2.166128 23 1 0 -1.687144 1.407230 2.288927 24 1 0 -1.692860 -0.356693 2.299769 25 6 0 -2.785590 2.472661 -0.023243 26 1 0 -3.664004 2.852842 -0.547074 27 1 0 -2.962931 2.630920 1.044762 28 6 0 -1.553455 3.282874 -0.492093 29 1 0 -1.495262 3.234123 -1.582554 30 1 0 -1.668111 4.330939 -0.203349 31 6 0 0.304001 1.614545 -0.436283 32 1 0 0.017431 1.367920 -1.456521 33 6 0 -0.327622 2.707562 0.129188 34 6 0 0.152680 3.336674 1.389558 35 1 0 -0.671573 3.741205 1.983668 36 1 0 0.767316 2.680496 2.005975 37 1 0 0.778969 4.195459 1.107152 38 6 0 1.663010 1.124604 0.014887 39 1 0 1.596909 0.607661 0.981350 40 7 0 -6.440205 -3.236386 -0.504209 41 1 0 -6.980800 -3.089631 -1.348986 42 1 0 -6.107964 -4.195340 -0.537504 43 1 0 -7.091320 -3.182964 0.267698 44 1 0 -4.224189 -2.027289 -0.541811 45 1 0 2.289109 2.002054 0.204295 46 6 0 2.384395 0.207158 -0.986416 47 1 0 1.863543 -0.752197 -1.050466 48 1 0 2.338077 0.657527 -1.983835 49 6 0 3.836498 -0.022815 -0.608774 50 6 0 4.822022 0.899868 -1.265401 51 1 0 4.563561 1.949458 -1.083724 52 1 0 5.847537 0.751612 -0.929690 53 1 0 4.802174 0.755926 -2.351178 54 6 0 4.142310 -0.999050 0.259682 55 1 0 3.335215 -1.627095 0.634503 56 6 0 5.488535 -1.355782 0.783920 57 1 0 5.509177 -1.327744 1.874304 58 1 0 6.284023 -0.718092 0.403449 59 17 0 5.923792 -3.052276 0.338823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3545645 0.1029483 0.0861981 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2051.5334795616 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000058 0.000033 -0.000003 Rot= 1.000000 -0.000001 0.000010 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97686372 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15296263D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584318 0.000152809 -0.000130251 2 6 0.000270447 0.000015022 -0.000158796 3 6 0.001233426 0.000900108 -0.000562629 4 6 0.000616958 0.000032788 0.000011262 5 6 0.000613155 0.000223765 0.000292218 6 6 0.000892761 0.000610576 -0.000081391 7 1 -0.000005525 -0.000025568 0.000011458 8 1 -0.000023022 0.000020087 -0.000030512 9 1 -0.000145841 0.000031382 -0.000071275 10 1 -0.000014618 -0.000029574 -0.000002431 11 1 -0.000006270 -0.000036684 0.000027965 12 1 0.000018470 0.000021333 -0.000043852 13 6 0.000558335 -0.000139175 -0.000313140 14 1 -0.000023861 -0.000064433 0.000140823 15 1 -0.000129473 -0.000068575 -0.000013488 16 1 -0.000012061 0.000142865 0.000037606 17 6 0.000235973 0.000494056 0.000171679 18 1 0.000153835 -0.000356417 -0.000166245 19 1 -0.000007200 -0.000004340 0.000005488 20 1 -0.000072964 0.000034542 -0.000059222 21 6 0.000269993 0.000322337 -0.000208941 22 1 0.000062128 -0.000024654 0.000008482 23 1 -0.000017029 -0.000004282 -0.000007535 24 1 -0.000077085 -0.000093445 0.000054423 25 6 -0.000213023 0.000134322 -0.000255015 26 1 0.000138851 -0.000069131 0.000138022 27 1 0.000015083 -0.000013499 -0.000147680 28 6 0.000175617 0.000215555 0.000069032 29 1 0.000015712 -0.000000431 -0.000064574 30 1 0.000015746 -0.000018826 0.000007555 31 6 -0.001614515 -0.001573593 0.000896362 32 1 0.000019946 -0.000018459 -0.000160029 33 6 -0.000244333 0.000240231 0.000191735 34 6 0.000127594 0.000009633 0.000227913 35 1 0.000420796 -0.000299564 -0.000361389 36 1 -0.000143285 0.000319269 -0.000234704 37 1 -0.000135804 -0.000217115 0.000102967 38 6 -0.001828095 -0.002393342 0.000575599 39 1 0.000063840 0.000378835 -0.000252457 40 7 0.002230988 -0.000899477 -0.001522261 41 1 -0.000208524 0.000085127 -0.000639511 42 1 -0.000305300 0.000840320 0.000119517 43 1 -0.001617682 0.000038984 0.002190274 44 1 -0.000474247 -0.000498732 0.000173084 45 1 0.000899492 0.001147763 0.000334914 46 6 -0.000306354 -0.000276805 0.000295283 47 1 -0.000014391 -0.000174114 0.000019419 48 1 0.000002621 0.000296494 -0.000487683 49 6 -0.000530084 -0.000120351 0.000090326 50 6 -0.000353070 0.000385431 0.000526258 51 1 -0.000043534 0.000043991 -0.000004277 52 1 -0.000119761 0.000031663 -0.000044016 53 1 0.000062797 -0.000017227 -0.000010712 54 6 -0.000302428 0.000099532 -0.000365846 55 1 -0.000120885 -0.000086449 0.000044238 56 6 -0.000018478 0.000362263 -0.000322148 57 1 -0.000037151 -0.000062787 0.000209045 58 1 -0.000334681 -0.000321173 0.000089245 59 17 -0.000198304 0.000277140 -0.000340184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393342 RMS 0.000505334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt298 Step number 1 out of a maximum of 20 Point Number: 298 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14473 NET REACTION COORDINATE UP TO THIS POINT = 42.89600 # OF POINTS ALONG THE PATH = 298 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.806970 0.059321 -0.212398 2 6 0 -2.543134 1.010132 -0.351322 3 6 0 -1.339520 0.433833 0.360695 4 6 0 -0.926008 -0.902899 -0.194935 5 6 0 -2.125509 -1.871851 -0.019149 6 6 0 -3.381266 -1.339603 -0.692516 7 1 0 -2.313341 0.952473 -1.424546 8 1 0 -0.704998 -0.835154 -1.263535 9 1 0 -0.045119 -1.296508 0.318217 10 1 0 -1.832630 -2.829270 -0.459967 11 1 0 -2.300262 -2.069307 1.043017 12 1 0 -3.209198 -1.297757 -1.776638 13 6 0 -4.902136 0.572280 -1.159645 14 1 0 -4.518611 0.748350 -2.169540 15 1 0 -5.686956 -0.185229 -1.230006 16 1 0 -5.368768 1.492194 -0.800303 17 6 0 -4.399451 0.003661 1.200139 18 1 0 -4.661504 0.998184 1.571311 19 1 0 -5.318691 -0.586394 1.167722 20 1 0 -3.745756 -0.469512 1.934262 21 6 0 -1.219358 0.525517 1.854552 22 1 0 -0.173778 0.479982 2.169618 23 1 0 -1.684732 1.409333 2.287491 24 1 0 -1.696109 -0.354346 2.296157 25 6 0 -2.785612 2.473012 -0.024789 26 1 0 -3.663197 2.853115 -0.548776 27 1 0 -2.963786 2.631264 1.042793 28 6 0 -1.553006 3.284411 -0.492195 29 1 0 -1.493734 3.236505 -1.582795 30 1 0 -1.667478 4.332025 -0.201769 31 6 0 0.295966 1.606760 -0.432567 32 1 0 0.012505 1.364809 -1.455149 33 6 0 -0.329128 2.707306 0.129679 34 6 0 0.153867 3.335967 1.388489 35 1 0 -0.667157 3.744682 1.979323 36 1 0 0.765378 2.679891 2.005723 37 1 0 0.784157 4.189785 1.103878 38 6 0 1.656909 1.118028 0.017690 39 1 0 1.591584 0.599361 0.981686 40 7 0 -6.439159 -3.236140 -0.504181 41 1 0 -6.984096 -3.087633 -1.347236 42 1 0 -6.105930 -4.193440 -0.540804 43 1 0 -7.089959 -3.187444 0.275538 44 1 0 -4.221630 -2.028596 -0.539287 45 1 0 2.283594 1.999365 0.213726 46 6 0 2.381906 0.206433 -0.986651 47 1 0 1.863211 -0.754076 -1.055412 48 1 0 2.335833 0.661685 -1.982694 49 6 0 3.833963 -0.022710 -0.608807 50 6 0 4.819286 0.902099 -1.262924 51 1 0 4.561061 1.951476 -1.075586 52 1 0 5.845089 0.751566 -0.929509 53 1 0 4.798196 0.763270 -2.349499 54 6 0 4.140183 -0.999774 0.258404 55 1 0 3.333481 -1.629201 0.631839 56 6 0 5.486591 -1.355453 0.783374 57 1 0 5.506116 -1.328545 1.874082 58 1 0 6.281018 -0.718127 0.403212 59 17 0 5.923326 -3.051759 0.338233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548139 0.1030297 0.0862612 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2052.1703167862 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000020 -0.000001 0.000048 Rot= 1.000000 0.000003 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97700987 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15275530D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457509 0.000068126 -0.000087285 2 6 0.000273039 0.000039404 -0.000120925 3 6 0.001299576 0.001003391 -0.000661629 4 6 0.000533289 0.000028636 -0.000156860 5 6 0.000622502 0.000316317 0.000159878 6 6 0.000289808 -0.000251745 0.000266393 7 1 -0.000004074 -0.000007122 -0.000017366 8 1 -0.000007975 -0.000005576 0.000077255 9 1 -0.000078208 -0.000001630 -0.000030548 10 1 -0.000014989 0.000006089 0.000007717 11 1 0.000001193 -0.000005906 0.000029762 12 1 -0.000033005 -0.000018425 0.000015742 13 6 0.000512108 -0.000359852 -0.000166619 14 1 0.000054425 -0.000008865 -0.000054378 15 1 -0.000052141 0.000016372 0.000014119 16 1 -0.000058749 0.000207476 0.000079656 17 6 0.000517582 0.000116818 -0.000179670 18 1 -0.000012409 0.000082482 0.000069996 19 1 0.000004569 0.000007527 0.000014199 20 1 -0.000122660 0.000036313 -0.000052712 21 6 0.000233368 0.000039129 -0.000087510 22 1 -0.000084376 0.000006622 -0.000045668 23 1 0.000009037 0.000007362 0.000018786 24 1 0.000092353 0.000166316 -0.000057626 25 6 0.000292939 -0.000073796 -0.000176002 26 1 -0.000128525 0.000067764 -0.000128916 27 1 0.000013038 -0.000007100 0.000045312 28 6 0.000190626 0.000381672 0.000001448 29 1 -0.000018141 -0.000005579 0.000058805 30 1 -0.000019492 -0.000028847 -0.000017283 31 6 -0.001680835 -0.001430359 0.000985582 32 1 0.000073585 0.000013057 0.000056819 33 6 -0.000137559 -0.000235703 0.000002676 34 6 0.000500268 -0.000552782 -0.000909534 35 1 -0.000816283 0.000432755 0.000616254 36 1 0.000282081 -0.000333219 0.000209016 37 1 0.000194120 0.000412978 -0.000137451 38 6 -0.000227098 0.000255481 0.000641237 39 1 -0.000019111 -0.000220616 0.000363558 40 7 -0.001374167 0.000395693 0.001590553 41 1 0.000136832 -0.000106330 0.000343447 42 1 0.000050744 -0.000157087 -0.000058342 43 1 0.001284787 -0.000074966 -0.001720633 44 1 0.000261071 0.000298765 -0.000106246 45 1 -0.000790164 -0.001128473 -0.000497222 46 6 -0.000560473 -0.000101727 -0.000116739 47 1 0.000010542 0.000019836 -0.000006137 48 1 -0.000010865 0.000041792 -0.000056005 49 6 -0.000414602 0.000024042 0.000085267 50 6 -0.000600267 0.000757447 0.000494457 51 1 0.000125945 -0.000346181 -0.000125282 52 1 -0.000059369 0.000061031 0.000023241 53 1 0.000008340 0.000001451 0.000102560 54 6 -0.000229393 -0.000023555 -0.000237436 55 1 -0.000094223 -0.000076559 0.000051588 56 6 -0.000671521 -0.000224331 0.000001080 57 1 0.000010423 0.000042214 0.000008356 58 1 0.000198014 0.000140632 -0.000062772 59 17 -0.000213039 0.000291338 -0.000359960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720633 RMS 0.000411790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt299 Step number 1 out of a maximum of 20 Point Number: 299 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14540 NET REACTION COORDINATE UP TO THIS POINT = 43.04140 # OF POINTS ALONG THE PATH = 299 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.804318 0.059957 -0.212814 2 6 0 -2.541360 1.010825 -0.352839 3 6 0 -1.332931 0.438011 0.357782 4 6 0 -0.923291 -0.902395 -0.195589 5 6 0 -2.122436 -1.870316 -0.018256 6 6 0 -3.378656 -1.339418 -0.691786 7 1 0 -2.312645 0.953797 -1.426425 8 1 0 -0.701621 -0.836730 -1.264027 9 1 0 -0.043299 -1.296311 0.317901 10 1 0 -1.830260 -2.828537 -0.457712 11 1 0 -2.296836 -2.066748 1.044368 12 1 0 -3.207073 -1.298562 -1.776090 13 6 0 -4.899860 0.571419 -1.160361 14 1 0 -4.516468 0.746280 -2.170395 15 1 0 -5.684551 -0.186549 -1.229606 16 1 0 -5.367392 1.492009 -0.801613 17 6 0 -4.397428 0.004723 1.199436 18 1 0 -4.658480 0.999176 1.571428 19 1 0 -5.317099 -0.584265 1.166508 20 1 0 -3.746005 -0.469522 1.933925 21 6 0 -1.217983 0.526715 1.853354 22 1 0 -0.173570 0.480314 2.171577 23 1 0 -1.683401 1.410753 2.286209 24 1 0 -1.696910 -0.352317 2.292685 25 6 0 -2.784800 2.473283 -0.026022 26 1 0 -3.661956 2.854027 -0.550929 27 1 0 -2.963133 2.631133 1.041397 28 6 0 -1.552257 3.286131 -0.492154 29 1 0 -1.492230 3.238571 -1.582608 30 1 0 -1.667081 4.333184 -0.200560 31 6 0 0.288001 1.598382 -0.427590 32 1 0 0.008136 1.360954 -1.452281 33 6 0 -0.330858 2.706606 0.130652 34 6 0 0.155236 3.335677 1.387214 35 1 0 -0.664702 3.758140 1.977277 36 1 0 0.761215 2.676889 2.008080 37 1 0 0.793788 4.183694 1.097385 38 6 0 1.651722 1.112948 0.020719 39 1 0 1.588470 0.589957 0.983421 40 7 0 -6.438854 -3.236162 -0.502843 41 1 0 -6.983734 -3.087088 -1.345090 42 1 0 -6.104492 -4.192810 -0.541207 43 1 0 -7.087234 -3.188348 0.273576 44 1 0 -4.218782 -2.027546 -0.538385 45 1 0 2.273217 1.992181 0.214379 46 6 0 2.379070 0.205934 -0.987153 47 1 0 1.862495 -0.755710 -1.060715 48 1 0 2.333082 0.666802 -1.981743 49 6 0 3.831364 -0.022248 -0.608510 50 6 0 4.816314 0.904567 -1.260367 51 1 0 4.559308 1.952641 -1.072080 52 1 0 5.842149 0.753451 -0.927043 53 1 0 4.794869 0.767245 -2.346879 54 6 0 4.138213 -1.000200 0.257339 55 1 0 3.331467 -1.632153 0.628590 56 6 0 5.484236 -1.355664 0.783173 57 1 0 5.502038 -1.329317 1.874336 58 1 0 6.279002 -0.717963 0.404237 59 17 0 5.922878 -3.051280 0.337453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3550382 0.1031139 0.0863231 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2052.8657295809 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000035 0.000006 -0.000017 Rot= 1.000000 0.000007 0.000005 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97716097 A.U. after 13 cycles NFock= 13 Conv=0.56D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15068507D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000659260 0.000207793 -0.000095513 2 6 0.000382224 -0.000132264 -0.000110808 3 6 0.001425218 0.001093531 -0.000735233 4 6 0.000220070 0.000004140 -0.000134134 5 6 0.000567039 0.000257997 0.000297990 6 6 0.000554061 0.000092268 0.000148069 7 1 0.000003593 -0.000000365 -0.000008818 8 1 0.000017629 0.000020145 -0.000064877 9 1 0.000242518 -0.000060442 0.000091642 10 1 0.000010271 -0.000030629 -0.000015674 11 1 -0.000012015 0.000028890 -0.000087898 12 1 0.000018822 0.000011170 0.000039521 13 6 0.000177357 -0.000103413 0.000058592 14 1 0.000045043 0.000043354 -0.000132583 15 1 0.000015047 0.000094896 -0.000009642 16 1 0.000162736 -0.000175547 -0.000104254 17 6 0.000326254 0.000274824 -0.000262671 18 1 -0.000047433 0.000132653 0.000016377 19 1 -0.000153158 -0.000021967 -0.000032361 20 1 0.000256966 -0.000135867 0.000161648 21 6 0.000319634 0.000253647 -0.000212340 22 1 0.000000377 -0.000006124 0.000017450 23 1 0.000018119 -0.000023130 -0.000011910 24 1 -0.000043500 -0.000038161 0.000017257 25 6 0.000064140 0.000007036 -0.000383639 26 1 0.000023027 -0.000000122 0.000016550 27 1 -0.000067326 0.000020188 0.000137706 28 6 0.000248875 0.000274482 -0.000047481 29 1 -0.000002978 -0.000015853 -0.000007341 30 1 0.000003037 0.000041544 0.000041724 31 6 -0.002126137 -0.001339399 0.001030864 32 1 0.000038658 0.000046159 0.000068400 33 6 -0.000117322 -0.000259137 -0.000013921 34 6 -0.000577919 0.000980743 0.000393344 35 1 0.001096057 -0.000721076 -0.000836929 36 1 0.000042487 0.000011147 -0.000003077 37 1 -0.000263116 -0.000325948 0.000158525 38 6 -0.001972984 -0.002814712 0.000297668 39 1 0.000105820 0.000208940 -0.000096268 40 7 0.000877350 0.000225100 -0.000814040 41 1 -0.000016520 0.000009817 -0.000180421 42 1 0.000112013 -0.000240997 -0.000004853 43 1 -0.000879028 0.000064694 0.001150625 44 1 -0.000006587 -0.000017732 0.000023700 45 1 0.000975422 0.001313651 0.000342002 46 6 -0.000740970 0.000056905 -0.000491865 47 1 0.000045947 0.000275526 -0.000013953 48 1 0.000036510 -0.000343385 0.000487804 49 6 -0.000498332 0.000286171 0.000073022 50 6 -0.000284995 -0.000047370 0.000429631 51 1 -0.000205878 0.000450234 0.000099443 52 1 -0.000091486 0.000019993 -0.000037434 53 1 0.000093804 -0.000014170 -0.000073103 54 6 -0.000703601 -0.000481442 -0.000129980 55 1 0.000256533 0.000230445 -0.000080707 56 6 -0.000586033 -0.000192293 0.000259428 57 1 0.000068569 0.000028186 -0.000256960 58 1 0.000151657 0.000181558 -0.000015938 59 17 -0.000264820 0.000293720 -0.000352357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814712 RMS 0.000477257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt300 Step number 1 out of a maximum of 20 Point Number: 300 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14689 NET REACTION COORDINATE UP TO THIS POINT = 43.18829 # OF POINTS ALONG THE PATH = 300 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.801214 0.060949 -0.213191 2 6 0 -2.539303 1.011214 -0.354110 3 6 0 -1.325943 0.442187 0.354903 4 6 0 -0.920687 -0.902234 -0.196054 5 6 0 -2.119406 -1.869096 -0.016888 6 6 0 -3.375703 -1.339019 -0.690857 7 1 0 -2.311495 0.955118 -1.428029 8 1 0 -0.699137 -0.838315 -1.264867 9 1 0 -0.039140 -1.295404 0.317011 10 1 0 -1.827787 -2.828098 -0.455363 11 1 0 -2.294336 -2.064202 1.045577 12 1 0 -3.203657 -1.298737 -1.775024 13 6 0 -4.897781 0.570675 -1.160996 14 1 0 -4.515089 0.745085 -2.171976 15 1 0 -5.682388 -0.186682 -1.229172 16 1 0 -5.364323 1.491326 -0.803598 17 6 0 -4.395384 0.005979 1.198912 18 1 0 -4.657135 1.000783 1.570728 19 1 0 -5.315322 -0.583038 1.165407 20 1 0 -3.743284 -0.468160 1.933857 21 6 0 -1.216175 0.527894 1.852164 22 1 0 -0.173270 0.478935 2.174734 23 1 0 -1.680977 1.412436 2.284611 24 1 0 -1.699359 -0.350117 2.288642 25 6 0 -2.784325 2.473440 -0.027334 26 1 0 -3.660497 2.854433 -0.554277 27 1 0 -2.965165 2.631393 1.040281 28 6 0 -1.551477 3.287715 -0.492008 29 1 0 -1.490975 3.240396 -1.582332 30 1 0 -1.666449 4.334369 -0.198857 31 6 0 0.279493 1.590826 -0.423338 32 1 0 0.002414 1.357484 -1.449610 33 6 0 -0.332347 2.706021 0.131472 34 6 0 0.156204 3.335987 1.386265 35 1 0 -0.659331 3.759775 1.971859 36 1 0 0.758930 2.674615 2.008807 37 1 0 0.798944 4.178932 1.094758 38 6 0 1.645552 1.106334 0.022580 39 1 0 1.584730 0.581128 0.983203 40 7 0 -6.438290 -3.235643 -0.502268 41 1 0 -6.985594 -3.085223 -1.342717 42 1 0 -6.101516 -4.192110 -0.544126 43 1 0 -7.085695 -3.192091 0.278252 44 1 0 -4.215753 -2.026647 -0.537464 45 1 0 2.266490 1.990512 0.221569 46 6 0 2.375978 0.205394 -0.987505 47 1 0 1.861053 -0.755765 -1.064245 48 1 0 2.330447 0.666763 -1.979585 49 6 0 3.828786 -0.021536 -0.608017 50 6 0 4.813671 0.906693 -1.257958 51 1 0 4.554620 1.955151 -1.066124 52 1 0 5.839493 0.755104 -0.925397 53 1 0 4.792676 0.772596 -2.345165 54 6 0 4.135842 -1.001159 0.256253 55 1 0 3.330131 -1.632699 0.627085 56 6 0 5.481920 -1.355962 0.782680 57 1 0 5.500391 -1.329150 1.872779 58 1 0 6.276686 -0.715357 0.405206 59 17 0 5.922486 -3.050693 0.336836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3552898 0.1031996 0.0863877 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2053.5821660223 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000049 0.000018 0.000029 Rot= 1.000000 0.000002 0.000004 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97732732 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15100998D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502175 0.000088114 -0.000132242 2 6 0.000409510 0.000000673 -0.000114602 3 6 0.001497922 0.001102995 -0.000724755 4 6 0.000713313 -0.000052225 -0.000052697 5 6 0.000648414 0.000239305 0.000134638 6 6 0.000686353 0.000290254 0.000088206 7 1 -0.000002096 -0.000011826 -0.000010498 8 1 -0.000006744 0.000003457 0.000011906 9 1 -0.000193689 0.000031458 -0.000103243 10 1 -0.000024011 0.000018067 0.000044276 11 1 0.000021138 -0.000029342 0.000112520 12 1 0.000009438 0.000007819 -0.000040849 13 6 0.000860815 -0.000120945 -0.000388744 14 1 -0.000017173 -0.000081781 0.000170592 15 1 -0.000189493 -0.000175483 -0.000008286 16 1 -0.000122453 0.000269798 0.000112467 17 6 0.000490593 0.000287039 -0.000000229 18 1 0.000052618 -0.000107265 -0.000050057 19 1 0.000038371 0.000020061 0.000005791 20 1 -0.000122664 0.000061185 -0.000091563 21 6 0.000294126 0.000105549 -0.000237506 22 1 0.000023515 -0.000006171 -0.000010320 23 1 -0.000022095 0.000040478 0.000025053 24 1 0.000016769 0.000041801 -0.000002030 25 6 -0.000159574 0.000111334 -0.000192533 26 1 0.000156592 -0.000064178 0.000126921 27 1 0.000068281 -0.000031046 -0.000260620 28 6 0.000193174 0.000346878 0.000112348 29 1 0.000017169 0.000005923 -0.000057179 30 1 0.000001582 -0.000019244 0.000003651 31 6 -0.002001834 -0.001883992 0.001087785 32 1 0.000014133 0.000102058 -0.000051117 33 6 -0.000141855 0.000099771 -0.000014477 34 6 0.001616302 -0.001488423 -0.000871093 35 1 -0.001343671 0.000793474 0.000992097 36 1 -0.000144133 0.000337805 -0.000306110 37 1 0.000068330 0.000208085 -0.000053976 38 6 -0.000457416 0.000185644 0.000893930 39 1 -0.000005851 -0.000116411 0.000284689 40 7 -0.000011255 -0.000271199 0.000787924 41 1 -0.000105349 -0.000027425 -0.000098994 42 1 -0.000132159 0.000366182 -0.000020573 43 1 0.000340956 -0.000008713 -0.000517731 44 1 -0.000144940 -0.000163556 0.000071474 45 1 -0.000598073 -0.001058828 -0.000387261 46 6 -0.000303600 -0.000161335 0.000473490 47 1 -0.000121463 -0.000396027 -0.000019387 48 1 -0.000031925 0.000399425 -0.000629570 49 6 -0.000566917 -0.000121038 0.000128325 50 6 -0.000795191 0.000820769 0.000399195 51 1 0.000172173 -0.000383983 -0.000127391 52 1 -0.000020957 0.000067581 0.000070587 53 1 0.000008744 0.000010600 0.000116632 54 6 -0.000171246 0.000221611 -0.000332200 55 1 -0.000321315 -0.000245825 0.000099234 56 6 0.000062942 0.000498120 -0.000593477 57 1 -0.000095429 -0.000060873 0.000460732 58 1 -0.000377677 -0.000413784 0.000071066 59 17 -0.000233203 0.000317604 -0.000384217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001834 RMS 0.000445642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt301 Step number 1 out of a maximum of 20 Point Number: 301 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14649 NET REACTION COORDINATE UP TO THIS POINT = 43.33478 # OF POINTS ALONG THE PATH = 301 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798707 0.061676 -0.213650 2 6 0 -2.537285 1.011718 -0.355345 3 6 0 -1.318846 0.446434 0.352011 4 6 0 -0.917994 -0.902034 -0.196730 5 6 0 -2.116556 -1.867676 -0.015824 6 6 0 -3.373065 -1.338406 -0.690293 7 1 0 -2.310553 0.956178 -1.429669 8 1 0 -0.696505 -0.839856 -1.265791 9 1 0 -0.036669 -1.295421 0.315760 10 1 0 -1.825994 -2.827654 -0.452609 11 1 0 -2.291115 -2.061525 1.047234 12 1 0 -3.200961 -1.298978 -1.774546 13 6 0 -4.895424 0.570261 -1.161712 14 1 0 -4.512990 0.742723 -2.172527 15 1 0 -5.680246 -0.188061 -1.228627 16 1 0 -5.362652 1.491598 -0.805105 17 6 0 -4.393223 0.007240 1.198381 18 1 0 -4.655076 1.002146 1.569375 19 1 0 -5.313277 -0.581628 1.164704 20 1 0 -3.741408 -0.466523 1.933740 21 6 0 -1.214545 0.528815 1.851009 22 1 0 -0.172758 0.477340 2.177723 23 1 0 -1.678639 1.414171 2.283229 24 1 0 -1.701836 -0.348217 2.284867 25 6 0 -2.783948 2.473671 -0.028724 26 1 0 -3.659400 2.854945 -0.554907 27 1 0 -2.964259 2.631231 1.038242 28 6 0 -1.550870 3.289503 -0.492026 29 1 0 -1.489201 3.242841 -1.582508 30 1 0 -1.666070 4.335587 -0.197160 31 6 0 0.270934 1.582163 -0.418673 32 1 0 -0.001832 1.357114 -1.447999 33 6 0 -0.334052 2.705846 0.132103 34 6 0 0.157762 3.334490 1.384922 35 1 0 -0.657744 3.771291 1.971776 36 1 0 0.757705 2.676051 2.007934 37 1 0 0.803962 4.173111 1.088501 38 6 0 1.640287 1.101462 0.026032 39 1 0 1.581317 0.572388 0.985444 40 7 0 -6.437809 -3.235657 -0.501443 41 1 0 -6.987788 -3.084213 -1.340696 42 1 0 -6.099861 -4.190974 -0.546063 43 1 0 -7.083229 -3.194290 0.280017 44 1 0 -4.213076 -2.027028 -0.535589 45 1 0 2.258005 1.983103 0.223660 46 6 0 2.373229 0.204724 -0.987410 47 1 0 1.860058 -0.758468 -1.069597 48 1 0 2.327900 0.672259 -1.978718 49 6 0 3.826073 -0.021288 -0.607727 50 6 0 4.810486 0.908956 -1.255827 51 1 0 4.552278 1.956313 -1.062584 52 1 0 5.836431 0.757141 -0.922733 53 1 0 4.789759 0.776717 -2.343111 54 6 0 4.133864 -1.001582 0.255327 55 1 0 3.327910 -1.635777 0.624106 56 6 0 5.480254 -1.355312 0.782241 57 1 0 5.496949 -1.329876 1.873538 58 1 0 6.273670 -0.717198 0.403944 59 17 0 5.921963 -3.050241 0.336215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3555259 0.1032829 0.0864503 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2054.2419917641 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000020 0.000017 -0.000012 Rot= 1.000000 0.000008 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97750133 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14974535D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000790214 0.000246137 -0.000048554 2 6 0.000351188 -0.000084070 -0.000238809 3 6 0.001770464 0.001134651 -0.000912201 4 6 0.000429220 -0.000040915 -0.000220027 5 6 0.000679088 0.000354631 0.000324110 6 6 0.000368412 -0.000187823 0.000268916 7 1 0.000001513 -0.000000118 0.000020488 8 1 0.000004226 0.000011228 0.000036438 9 1 0.000046740 -0.000019550 0.000028269 10 1 0.000010228 -0.000041740 -0.000020829 11 1 -0.000012025 0.000020487 -0.000065709 12 1 -0.000020343 -0.000023446 -0.000006498 13 6 0.000208213 -0.000333555 0.000018525 14 1 0.000068042 0.000043763 -0.000163159 15 1 0.000120554 0.000195029 -0.000003439 16 1 0.000051321 -0.000047215 -0.000047943 17 6 0.000466777 0.000219307 -0.000077449 18 1 0.000022520 -0.000007385 0.000027754 19 1 0.000052252 0.000016550 0.000022998 20 1 -0.000130888 0.000059218 -0.000092228 21 6 0.000419803 0.000080600 -0.000100419 22 1 -0.000167059 0.000014401 -0.000067395 23 1 0.000025700 -0.000054362 -0.000000805 24 1 0.000095548 0.000179789 -0.000070448 25 6 0.000499089 -0.000188010 -0.000222399 26 1 -0.000223858 0.000117460 -0.000223778 27 1 -0.000045138 0.000029204 0.000238482 28 6 0.000273722 0.000482748 -0.000085516 29 1 -0.000022711 0.000008772 0.000078244 30 1 -0.000015950 -0.000003839 -0.000002571 31 6 -0.002385676 -0.001342952 0.001404803 32 1 0.000075128 -0.000147411 -0.000034638 33 6 -0.000097744 -0.000507142 0.000095696 34 6 -0.002035608 0.001790528 0.000019715 35 1 0.001367038 -0.000962734 -0.001010243 36 1 0.000739831 -0.001041548 0.000802044 37 1 0.000194877 0.000362548 -0.000129032 38 6 -0.001892465 -0.002659410 0.000430024 39 1 0.000057976 0.000222004 -0.000163484 40 7 -0.000189083 0.000262781 -0.000069074 41 1 0.000227504 -0.000107941 0.000317155 42 1 0.000026279 -0.000099673 -0.000035553 43 1 0.000023925 -0.000000093 -0.000058700 44 1 0.000192746 0.000212813 -0.000092406 45 1 0.000649621 0.001034654 0.000221336 46 6 -0.000943946 -0.000237609 -0.000515464 47 1 0.000194490 0.000485476 0.000049090 48 1 -0.000007864 -0.000241172 0.000408723 49 6 -0.000561614 0.000174609 0.000088076 50 6 -0.000388896 0.000208287 0.000504024 51 1 -0.000097228 0.000201697 0.000022806 52 1 -0.000181834 0.000053057 -0.000061987 53 1 0.000049827 -0.000029504 0.000027100 54 6 -0.000571641 -0.000313140 -0.000101386 55 1 0.000220522 0.000171694 -0.000052885 56 6 -0.001174430 -0.000698117 0.000390389 57 1 0.000079552 0.000090095 -0.000329323 58 1 0.000619429 0.000593159 -0.000165649 59 17 -0.000307578 0.000343098 -0.000355204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659410 RMS 0.000539841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt302 Step number 1 out of a maximum of 20 Point Number: 302 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14710 NET REACTION COORDINATE UP TO THIS POINT = 43.48188 # OF POINTS ALONG THE PATH = 302 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.795559 0.062612 -0.213833 2 6 0 -2.535282 1.012057 -0.356835 3 6 0 -1.311582 0.450452 0.348788 4 6 0 -0.915510 -0.902073 -0.197424 5 6 0 -2.113688 -1.866426 -0.014734 6 6 0 -3.370615 -1.338312 -0.689428 7 1 0 -2.309616 0.957485 -1.431473 8 1 0 -0.693366 -0.841819 -1.266432 9 1 0 -0.034404 -1.295640 0.315201 10 1 0 -1.823745 -2.827309 -0.450254 11 1 0 -2.288100 -2.058993 1.048538 12 1 0 -3.198773 -1.299790 -1.773880 13 6 0 -4.893306 0.569505 -1.162153 14 1 0 -4.511021 0.741236 -2.173549 15 1 0 -5.677979 -0.188184 -1.228189 16 1 0 -5.360506 1.491383 -0.806761 17 6 0 -4.391303 0.008398 1.197943 18 1 0 -4.651775 1.003109 1.569722 19 1 0 -5.311750 -0.579395 1.163494 20 1 0 -3.741765 -0.466640 1.933405 21 6 0 -1.212770 0.529783 1.849716 22 1 0 -0.172575 0.477603 2.179559 23 1 0 -1.677122 1.415061 2.281800 24 1 0 -1.702133 -0.346174 2.281107 25 6 0 -2.782940 2.473633 -0.029737 26 1 0 -3.657830 2.855751 -0.558060 27 1 0 -2.964455 2.631220 1.037394 28 6 0 -1.549919 3.291311 -0.491903 29 1 0 -1.487872 3.245249 -1.582187 30 1 0 -1.665683 4.336822 -0.195485 31 6 0 0.262242 1.574625 -0.413806 32 1 0 -0.006569 1.351879 -1.445170 33 6 0 -0.335514 2.705137 0.133134 34 6 0 0.158248 3.336366 1.383873 35 1 0 -0.651815 3.775305 1.965409 36 1 0 0.753450 2.669919 2.011856 37 1 0 0.813044 4.169645 1.083796 38 6 0 1.634366 1.095360 0.028390 39 1 0 1.577909 0.565054 0.985823 40 7 0 -6.437443 -3.235474 -0.500903 41 1 0 -6.987951 -3.084405 -1.338477 42 1 0 -6.098504 -4.190190 -0.547108 43 1 0 -7.081581 -3.195705 0.280744 44 1 0 -4.210394 -2.026193 -0.534795 45 1 0 2.250282 1.981411 0.229320 46 6 0 2.370225 0.204201 -0.987957 47 1 0 1.859587 -0.758486 -1.072685 48 1 0 2.324173 0.674857 -1.977085 49 6 0 3.823463 -0.020848 -0.607478 50 6 0 4.807826 0.910929 -1.253644 51 1 0 4.547983 1.958048 -1.059505 52 1 0 5.833176 0.759795 -0.919922 53 1 0 4.788338 0.779599 -2.340967 54 6 0 4.131866 -1.002081 0.254351 55 1 0 3.326608 -1.637061 0.622139 56 6 0 5.477881 -1.355923 0.781844 57 1 0 5.493671 -1.330150 1.872773 58 1 0 6.272756 -0.714004 0.406103 59 17 0 5.921587 -3.049693 0.335563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557200 0.1033671 0.0865106 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2054.9197865004 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000058 0.000006 0.000022 Rot= 1.000000 0.000004 0.000005 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97768925 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14932109D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000543715 0.000073906 -0.000132445 2 6 0.000574722 -0.000059373 -0.000135649 3 6 0.001678754 0.001190715 -0.000814676 4 6 0.000510184 -0.000034974 -0.000167749 5 6 0.000620469 0.000256104 0.000259582 6 6 0.000705036 0.000196991 0.000129226 7 1 -0.000007854 -0.000004036 -0.000012765 8 1 -0.000002005 0.000003963 -0.000052929 9 1 0.000132205 -0.000030472 0.000045473 10 1 -0.000005572 0.000000511 0.000012511 11 1 -0.000020461 0.000011327 -0.000033493 12 1 0.000016993 0.000007264 0.000049203 13 6 0.000645966 0.000069023 -0.000159487 14 1 -0.000012566 -0.000010526 0.000023040 15 1 -0.000096175 -0.000111778 -0.000006913 16 1 0.000057725 -0.000048925 -0.000021683 17 6 0.000442740 0.000311964 -0.000331114 18 1 -0.000068557 0.000152933 0.000034266 19 1 -0.000111172 0.000000552 -0.000038031 20 1 0.000271389 -0.000135539 0.000193422 21 6 0.000400930 0.000330106 -0.000488714 22 1 0.000151704 -0.000014222 0.000072173 23 1 -0.000015027 0.000027636 0.000005383 24 1 -0.000116039 -0.000178097 0.000064393 25 6 -0.000041900 0.000128043 -0.000442699 26 1 0.000178225 -0.000086982 0.000153250 27 1 -0.000037917 -0.000011720 -0.000031688 28 6 0.000266486 0.000364883 0.000069946 29 1 0.000006360 -0.000024122 -0.000032054 30 1 0.000004359 -0.000011363 0.000014316 31 6 -0.002159748 -0.002387953 0.001081120 32 1 0.000027177 0.000191075 0.000189041 33 6 -0.000388098 0.000517672 0.000047749 34 6 0.003065342 -0.001900518 -0.000520077 35 1 -0.001429226 0.000928568 0.000969003 36 1 -0.000783481 0.001355147 -0.001130513 37 1 -0.000538312 -0.000642185 0.000355521 38 6 -0.000856708 -0.000367906 0.000530843 39 1 0.000020728 -0.000238865 0.000395049 40 7 0.000612809 0.000116174 0.000204413 41 1 -0.000306795 0.000125179 -0.000535615 42 1 0.000125998 -0.000220862 0.000021474 43 1 -0.000346505 0.000034421 0.000462182 44 1 -0.000075388 -0.000035356 0.000052559 45 1 -0.000344760 -0.000654562 -0.000277744 46 6 -0.000593524 0.000344363 0.000097853 47 1 -0.000218081 -0.000341269 -0.000108133 48 1 0.000053198 -0.000108000 0.000073405 49 6 -0.000540954 0.000260531 0.000053496 50 6 -0.000829476 0.000418308 0.000468712 51 1 -0.000017841 0.000017061 -0.000030268 52 1 0.000088199 0.000013234 0.000060112 53 1 0.000033876 -0.000005377 -0.000042387 54 6 -0.000553806 -0.000208265 -0.000240719 55 1 -0.000010721 0.000006173 0.000005430 56 6 0.000096235 0.000578222 -0.000153018 57 1 0.000006346 -0.000044754 -0.000036603 58 1 -0.000521643 -0.000484029 0.000182069 59 17 -0.000287559 0.000369977 -0.000399052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065342 RMS 0.000530744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt303 Step number 1 out of a maximum of 20 Point Number: 303 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14649 NET REACTION COORDINATE UP TO THIS POINT = 43.62837 # OF POINTS ALONG THE PATH = 303 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792994 0.063304 -0.214305 2 6 0 -2.533204 1.012360 -0.357973 3 6 0 -1.304381 0.454593 0.345711 4 6 0 -0.913020 -0.902112 -0.198098 5 6 0 -2.111048 -1.865246 -0.013569 6 6 0 -3.367966 -1.337854 -0.688714 7 1 0 -2.308771 0.958696 -1.433066 8 1 0 -0.690969 -0.843734 -1.267503 9 1 0 -0.030658 -1.295088 0.314083 10 1 0 -1.821837 -2.827082 -0.447549 11 1 0 -2.285963 -2.056114 1.049646 12 1 0 -3.195773 -1.300216 -1.773012 13 6 0 -4.891099 0.569094 -1.162856 14 1 0 -4.509406 0.739752 -2.174679 15 1 0 -5.675840 -0.188874 -1.227824 16 1 0 -5.357744 1.491102 -0.808405 17 6 0 -4.389196 0.009593 1.197396 18 1 0 -4.650131 1.004752 1.569210 19 1 0 -5.310026 -0.577658 1.162489 20 1 0 -3.738989 -0.465443 1.933343 21 6 0 -1.210853 0.530742 1.848216 22 1 0 -0.171916 0.476114 2.182719 23 1 0 -1.674689 1.416462 2.280199 24 1 0 -1.704540 -0.344632 2.276522 25 6 0 -2.782370 2.473735 -0.031033 26 1 0 -3.656068 2.855915 -0.560813 27 1 0 -2.966162 2.631181 1.036077 28 6 0 -1.549164 3.293127 -0.491689 29 1 0 -1.486440 3.247064 -1.581895 30 1 0 -1.665670 4.338073 -0.193965 31 6 0 0.253486 1.565901 -0.408822 32 1 0 -0.012082 1.349584 -1.441915 33 6 0 -0.337047 2.705799 0.133809 34 6 0 0.160378 3.334318 1.382693 35 1 0 -0.650785 3.784104 1.964976 36 1 0 0.753997 2.673500 2.008035 37 1 0 0.815013 4.163394 1.080903 38 6 0 1.629041 1.090476 0.030593 39 1 0 1.575460 0.555841 0.987157 40 7 0 -6.437137 -3.235176 -0.500286 41 1 0 -6.991112 -3.081961 -1.336832 42 1 0 -6.095735 -4.189603 -0.550293 43 1 0 -7.079751 -3.199337 0.284852 44 1 0 -4.207876 -2.025052 -0.533585 45 1 0 2.241460 1.976489 0.231026 46 6 0 2.367162 0.203876 -0.987544 47 1 0 1.857393 -0.760030 -1.076913 48 1 0 2.321958 0.675651 -1.974962 49 6 0 3.820958 -0.019977 -0.606808 50 6 0 4.804684 0.912818 -1.251756 51 1 0 4.543325 1.959748 -1.056880 52 1 0 5.830195 0.762549 -0.917149 53 1 0 4.786074 0.782737 -2.339208 54 6 0 4.129723 -1.002712 0.253538 55 1 0 3.324977 -1.638392 0.620459 56 6 0 5.476118 -1.355424 0.781435 57 1 0 5.492667 -1.329709 1.871687 58 1 0 6.269382 -0.714520 0.405091 59 17 0 5.921116 -3.049169 0.335052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559737 0.1034504 0.0865731 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2055.6295214808 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000001 0.000023 -0.000017 Rot= 1.000000 0.000010 0.000000 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97789437 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14869258D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795328 0.000269652 -0.000105592 2 6 0.000551200 -0.000016392 -0.000248529 3 6 0.002060347 0.001220177 -0.000969923 4 6 0.000741126 -0.000161579 -0.000119879 5 6 0.000765986 0.000323321 0.000178567 6 6 0.000734771 0.000240787 0.000133104 7 1 0.000003192 -0.000016125 0.000015863 8 1 -0.000022370 0.000013437 0.000040755 9 1 -0.000199398 0.000022124 -0.000093284 10 1 -0.000032748 -0.000005173 0.000015870 11 1 0.000001092 -0.000046458 0.000148944 12 1 -0.000007449 0.000021776 -0.000051037 13 6 0.000700469 -0.000276125 -0.000251181 14 1 0.000015000 -0.000022817 0.000024831 15 1 -0.000031985 -0.000003386 -0.000004697 16 1 -0.000116596 0.000185089 0.000071739 17 6 0.000609223 0.000414351 0.000023250 18 1 0.000060525 -0.000131037 -0.000072873 19 1 -0.000038755 -0.000055598 0.000025223 20 1 -0.000130773 0.000066024 -0.000114332 21 6 0.000441819 0.000014522 -0.000238027 22 1 -0.000062642 -0.000005900 -0.000043114 23 1 -0.000026696 0.000031157 0.000011672 24 1 0.000063409 0.000112726 -0.000004608 25 6 -0.000006099 -0.000020617 -0.000142854 26 1 0.000076394 -0.000013144 0.000062504 27 1 0.000091327 -0.000012111 -0.000250077 28 6 0.000267438 0.000574535 0.000076513 29 1 0.000011375 -0.000004395 -0.000036286 30 1 -0.000015598 0.000045197 0.000013463 31 6 -0.002939973 -0.001687015 0.001583459 32 1 0.000055856 0.000058659 -0.000192323 33 6 0.000065150 -0.000767056 -0.000100375 34 6 -0.002446298 0.001556129 -0.000191201 35 1 0.001247094 -0.000893911 -0.000762853 36 1 0.000874695 -0.001287742 0.001095253 37 1 0.000583140 0.000900900 -0.000397489 38 6 -0.001692316 -0.001905316 0.001131352 39 1 0.000065399 0.000338211 -0.000257598 40 7 -0.000506797 -0.000113681 0.000350233 41 1 0.000295068 -0.000160547 0.000494657 42 1 -0.000170244 0.000366911 -0.000021435 43 1 0.000464875 -0.000035869 -0.000671087 44 1 -0.000148576 -0.000182024 0.000046049 45 1 0.000324215 0.000331700 0.000087658 46 6 -0.000746888 -0.000715238 0.000187287 47 1 0.000171134 0.000197746 0.000099463 48 1 -0.000031008 0.000362707 -0.000520215 49 6 -0.000817886 -0.000189630 0.000249827 50 6 -0.000676126 0.000730782 0.000585011 51 1 0.000074528 -0.000139118 -0.000062749 52 1 -0.000102084 0.000053839 -0.000025105 53 1 0.000037632 -0.000045678 -0.000059662 54 6 -0.000354380 0.000140189 -0.000245464 55 1 -0.000125456 -0.000089905 0.000045621 56 6 -0.000652455 -0.000161112 -0.000431436 57 1 -0.000055702 -0.000012635 0.000388483 58 1 0.000235753 0.000176525 -0.000132983 59 17 -0.000327262 0.000408163 -0.000368389 ------------------------------------------------------------------- Cartesian Forces: Max 0.002939973 RMS 0.000571941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt304 Step number 1 out of a maximum of 20 Point Number: 304 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14657 NET REACTION COORDINATE UP TO THIS POINT = 43.77495 # OF POINTS ALONG THE PATH = 304 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.790127 0.064250 -0.214615 2 6 0 -2.530698 1.012716 -0.359332 3 6 0 -1.296719 0.458547 0.342558 4 6 0 -0.910430 -0.902409 -0.198807 5 6 0 -2.108376 -1.863999 -0.012585 6 6 0 -3.365551 -1.337326 -0.688107 7 1 0 -2.307545 0.959660 -1.434758 8 1 0 -0.688330 -0.845784 -1.268348 9 1 0 -0.028773 -1.296046 0.312952 10 1 0 -1.820337 -2.826771 -0.445250 11 1 0 -2.282883 -2.054068 1.051341 12 1 0 -3.193508 -1.300350 -1.772580 13 6 0 -4.888772 0.568698 -1.163391 14 1 0 -4.507295 0.738060 -2.175474 15 1 0 -5.673692 -0.189531 -1.227140 16 1 0 -5.356095 1.491556 -0.809894 17 6 0 -4.387110 0.010879 1.196978 18 1 0 -4.648075 1.006025 1.568004 19 1 0 -5.308042 -0.576852 1.161889 20 1 0 -3.737182 -0.463907 1.933189 21 6 0 -1.209069 0.531337 1.847005 22 1 0 -0.171542 0.474252 2.185874 23 1 0 -1.672326 1.418096 2.278185 24 1 0 -1.706921 -0.342688 2.272908 25 6 0 -2.781654 2.473771 -0.032215 26 1 0 -3.654834 2.856471 -0.561017 27 1 0 -2.964255 2.630912 1.034186 28 6 0 -1.548358 3.295170 -0.491678 29 1 0 -1.484623 3.249465 -1.581986 30 1 0 -1.665309 4.339640 -0.192273 31 6 0 0.244366 1.557907 -0.404128 32 1 0 -0.015637 1.350175 -1.440989 33 6 0 -0.338650 2.704784 0.134651 34 6 0 0.160526 3.336015 1.381608 35 1 0 -0.644375 3.787592 1.961568 36 1 0 0.751822 2.670237 2.011017 37 1 0 0.821974 4.161666 1.074113 38 6 0 1.623239 1.084963 0.033960 39 1 0 1.572101 0.549364 0.988615 40 7 0 -6.436789 -3.235215 -0.499593 41 1 0 -6.991035 -3.081614 -1.334585 42 1 0 -6.094384 -4.188578 -0.551579 43 1 0 -7.077647 -3.201094 0.284838 44 1 0 -4.205633 -2.025569 -0.531658 45 1 0 2.234105 1.972088 0.235405 46 6 0 2.364237 0.202851 -0.987901 47 1 0 1.856788 -0.761467 -1.080887 48 1 0 2.318966 0.680960 -1.974605 49 6 0 3.818057 -0.020018 -0.606590 50 6 0 4.801808 0.914932 -1.249713 51 1 0 4.540138 1.961167 -1.054109 52 1 0 5.826983 0.765142 -0.914194 53 1 0 4.785037 0.785790 -2.337813 54 6 0 4.127861 -1.002946 0.252807 55 1 0 3.323320 -1.640418 0.618398 56 6 0 5.474332 -1.355350 0.780801 57 1 0 5.488988 -1.330623 1.872251 58 1 0 6.267667 -0.714054 0.404881 59 17 0 5.920655 -3.048695 0.334448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561508 0.1035341 0.0866331 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2056.2482230362 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000078 0.000016 -0.000003 Rot= 1.000000 0.000002 0.000003 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97812136 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14798867D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000824444 0.000236983 -0.000086098 2 6 0.000396216 -0.000079198 -0.000244807 3 6 0.002148550 0.001216827 -0.001064202 4 6 0.000468360 -0.000096892 -0.000289561 5 6 0.000695354 0.000312419 0.000412283 6 6 0.000381239 -0.000213275 0.000322935 7 1 0.000014516 -0.000002755 -0.000009973 8 1 0.000008530 0.000017983 0.000010113 9 1 0.000148876 -0.000042006 0.000068572 10 1 -0.000000647 -0.000021720 -0.000013418 11 1 -0.000012726 0.000041305 -0.000150399 12 1 -0.000023448 -0.000029847 0.000024728 13 6 0.000425706 -0.000044073 -0.000093779 14 1 -0.000004918 0.000002429 -0.000017345 15 1 0.000096339 0.000099879 -0.000015489 16 1 0.000090669 -0.000166455 -0.000066841 17 6 0.000546218 0.000182618 -0.000124771 18 1 -0.000014768 0.000015922 0.000035458 19 1 0.000140765 0.000099503 0.000016522 20 1 -0.000114023 0.000067201 -0.000074963 21 6 0.000511053 0.000083178 -0.000241890 22 1 -0.000158307 0.000017793 -0.000081064 23 1 0.000026250 -0.000075523 0.000025325 24 1 0.000101243 0.000187098 -0.000077956 25 6 0.000673164 -0.000221698 -0.000355858 26 1 -0.000247684 0.000113855 -0.000230763 27 1 -0.000092110 0.000024635 0.000344653 28 6 0.000395341 0.000452834 -0.000056621 29 1 -0.000032443 0.000012698 0.000052896 30 1 0.000018346 -0.000046028 -0.000005693 31 6 -0.002607874 -0.002254670 0.001443859 32 1 0.000090859 -0.000088113 0.000130903 33 6 -0.000444542 0.000562125 0.000362559 34 6 0.002399325 -0.001019449 -0.000923073 35 1 -0.001238761 0.000770837 0.000705399 36 1 -0.000289241 0.000587430 -0.000578684 37 1 -0.000532929 -0.000538326 0.000286167 38 6 -0.001520777 -0.001624558 0.000179294 39 1 0.000005530 -0.000142862 0.000271812 40 7 0.000629595 0.000038344 -0.000075944 41 1 -0.000166014 0.000048327 -0.000296630 42 1 0.000038241 -0.000062677 0.000002044 43 1 -0.000422922 0.000028161 0.000525395 44 1 0.000278994 0.000293831 -0.000119101 45 1 0.000153104 0.000235930 -0.000027049 46 6 -0.000972502 0.000370355 -0.000399331 47 1 -0.000011327 0.000059267 -0.000060031 48 1 0.000000331 -0.000400103 0.000641807 49 6 -0.000572477 0.000387510 -0.000010939 50 6 -0.000746430 0.000275619 0.000282322 51 1 -0.000080952 0.000106242 -0.000009347 52 1 -0.000033673 0.000010192 0.000009905 53 1 -0.000011698 -0.000008633 0.000262883 54 6 -0.000623733 -0.000332267 -0.000137878 55 1 0.000100518 0.000074780 -0.000010215 56 6 -0.000703785 -0.000145151 0.000301472 57 1 0.000080935 0.000061024 -0.000373839 58 1 0.000155406 0.000152263 0.000010966 59 17 -0.000363306 0.000408883 -0.000406722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607874 RMS 0.000528847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt305 Step number 1 out of a maximum of 20 Point Number: 305 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14705 NET REACTION COORDINATE UP TO THIS POINT = 43.92200 # OF POINTS ALONG THE PATH = 305 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.787017 0.065217 -0.214872 2 6 0 -2.528858 1.012815 -0.360653 3 6 0 -1.288918 0.462505 0.339104 4 6 0 -0.908020 -0.902716 -0.199579 5 6 0 -2.105763 -1.862923 -0.011442 6 6 0 -3.363137 -1.337190 -0.687215 7 1 0 -2.306537 0.960823 -1.436448 8 1 0 -0.685716 -0.847768 -1.269260 9 1 0 -0.025724 -1.296201 0.312100 10 1 0 -1.818746 -2.826629 -0.442905 11 1 0 -2.280802 -2.051513 1.052242 12 1 0 -3.191229 -1.301006 -1.771771 13 6 0 -4.886545 0.568303 -1.163859 14 1 0 -4.505421 0.736817 -2.176286 15 1 0 -5.671258 -0.189456 -1.227010 16 1 0 -5.353415 1.491215 -0.811342 17 6 0 -4.385005 0.012052 1.196472 18 1 0 -4.645713 1.007213 1.568066 19 1 0 -5.306127 -0.574632 1.160749 20 1 0 -3.736815 -0.463299 1.933040 21 6 0 -1.207029 0.532236 1.845397 22 1 0 -0.171068 0.475169 2.186858 23 1 0 -1.670902 1.418312 2.277139 24 1 0 -1.706075 -0.340790 2.269022 25 6 0 -2.780455 2.473526 -0.033151 26 1 0 -3.652945 2.856982 -0.564852 27 1 0 -2.965504 2.630675 1.033698 28 6 0 -1.547298 3.297003 -0.491462 29 1 0 -1.483408 3.251275 -1.581537 30 1 0 -1.665251 4.340876 -0.190967 31 6 0 0.234973 1.549493 -0.398856 32 1 0 -0.020202 1.346054 -1.437888 33 6 0 -0.340168 2.705544 0.135663 34 6 0 0.162518 3.335102 1.380217 35 1 0 -0.643686 3.797484 1.959200 36 1 0 0.750610 2.670085 2.010433 37 1 0 0.825122 4.155925 1.070649 38 6 0 1.617504 1.079761 0.035903 39 1 0 1.569197 0.541754 0.989583 40 7 0 -6.436459 -3.235000 -0.499323 41 1 0 -6.993247 -3.081084 -1.333110 42 1 0 -6.093147 -4.187602 -0.553304 43 1 0 -7.076403 -3.203303 0.287482 44 1 0 -4.202909 -2.023857 -0.531442 45 1 0 2.226240 1.969880 0.239119 46 6 0 2.360988 0.202715 -0.987520 47 1 0 1.855861 -0.762062 -1.082923 48 1 0 2.315148 0.680902 -1.971770 49 6 0 3.815491 -0.019108 -0.606010 50 6 0 4.798777 0.916607 -1.248061 51 1 0 4.535438 1.962647 -1.052687 52 1 0 5.823593 0.767883 -0.911720 53 1 0 4.782201 0.787396 -2.335139 54 6 0 4.125735 -1.003459 0.252008 55 1 0 3.321822 -1.641887 0.616853 56 6 0 5.472263 -1.355375 0.780427 57 1 0 5.487286 -1.330081 1.871014 58 1 0 6.266021 -0.712154 0.405887 59 17 0 5.920175 -3.048073 0.333918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3563827 0.1036211 0.0866963 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2056.9891713469 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000004 0.000034 0.000007 Rot= 1.000000 0.000012 0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97836130 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14670819D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632421 0.000101277 -0.000135131 2 6 0.000919810 -0.000046662 -0.000243616 3 6 0.002093335 0.001363643 -0.001082462 4 6 0.000679701 -0.000239489 -0.000147856 5 6 0.000708043 0.000281914 0.000163294 6 6 0.000940516 0.000470252 0.000044349 7 1 -0.000030284 0.000003470 -0.000008976 8 1 0.000009898 -0.000012593 -0.000012288 9 1 -0.000047968 -0.000009048 -0.000053355 10 1 0.000006797 -0.000009066 0.000024154 11 1 0.000018267 -0.000012468 0.000121474 12 1 0.000033578 0.000014729 0.000012834 13 6 0.000880562 -0.000049795 -0.000201548 14 1 0.000006548 0.000000661 -0.000001948 15 1 -0.000110501 -0.000147906 0.000007569 16 1 -0.000070425 0.000103887 0.000042642 17 6 0.000510193 0.000527046 -0.000210122 18 1 0.000011981 -0.000025990 -0.000029290 19 1 -0.000079471 -0.000033569 -0.000031178 20 1 0.000180131 -0.000075788 0.000125951 21 6 0.000548752 0.000360375 -0.000606361 22 1 0.000249857 -0.000019503 0.000138082 23 1 -0.000027153 0.000087755 -0.000016558 24 1 -0.000169267 -0.000308857 0.000095286 25 6 -0.000167423 0.000094235 -0.000332311 26 1 0.000288367 -0.000101155 0.000223296 27 1 0.000050910 -0.000018613 -0.000235585 28 6 0.000350741 0.000639631 0.000086247 29 1 0.000027410 -0.000018252 -0.000059351 30 1 -0.000023072 0.000036923 0.000027401 31 6 -0.003015144 -0.002306588 0.001534574 32 1 0.000022200 0.000135836 0.000083783 33 6 -0.000182294 -0.000321278 -0.000070590 34 6 -0.001473732 0.000549483 0.000617388 35 1 0.001152316 -0.000818731 -0.000766797 36 1 0.000128160 -0.000120635 0.000090946 37 1 0.000531108 0.000614964 -0.000243015 38 6 -0.001164510 -0.000681573 0.001092927 39 1 0.000049366 -0.000027089 0.000104350 40 7 -0.000299192 0.000369440 0.000445395 41 1 0.000022787 -0.000009469 0.000032638 42 1 0.000153222 -0.000331235 -0.000038019 43 1 0.000199045 0.000026057 -0.000287622 44 1 -0.000280960 -0.000263446 0.000124296 45 1 -0.000373642 -0.000619623 -0.000256694 46 6 -0.000689391 -0.000319675 0.000503494 47 1 -0.000131528 -0.000245579 -0.000045263 48 1 -0.000008139 0.000324164 -0.000546762 49 6 -0.000801903 0.000067441 0.000274879 50 6 -0.000982160 0.000565427 0.000800478 51 1 -0.000009365 0.000022650 -0.000014190 52 1 0.000100482 -0.000003546 0.000029504 53 1 0.000059427 -0.000055460 -0.000397221 54 6 -0.000560014 -0.000047389 -0.000235523 55 1 -0.000000940 0.000032654 -0.000012123 56 6 -0.000151829 0.000385343 -0.000389743 57 1 -0.000044383 -0.000044780 0.000212786 58 1 -0.000310848 -0.000285288 0.000058967 59 17 -0.000360395 0.000450882 -0.000407481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015144 RMS 0.000518741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt306 Step number 1 out of a maximum of 20 Point Number: 306 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14848 NET REACTION COORDINATE UP TO THIS POINT = 44.07048 # OF POINTS ALONG THE PATH = 306 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.784498 0.065827 -0.215278 2 6 0 -2.525906 1.013156 -0.362058 3 6 0 -1.281003 0.466578 0.335626 4 6 0 -0.905586 -0.903282 -0.200334 5 6 0 -2.103255 -1.861874 -0.010593 6 6 0 -3.360677 -1.336554 -0.686711 7 1 0 -2.305724 0.961920 -1.438349 8 1 0 -0.683121 -0.850151 -1.270202 9 1 0 -0.023319 -1.297079 0.310864 10 1 0 -1.817123 -2.826451 -0.440905 11 1 0 -2.278216 -2.049504 1.053542 12 1 0 -3.188804 -1.301250 -1.771276 13 6 0 -4.884256 0.567996 -1.164414 14 1 0 -4.503681 0.735643 -2.177145 15 1 0 -5.669109 -0.190748 -1.226289 16 1 0 -5.351793 1.491393 -0.812490 17 6 0 -4.382951 0.013326 1.196018 18 1 0 -4.643517 1.008540 1.567308 19 1 0 -5.304375 -0.573139 1.159865 20 1 0 -3.734622 -0.462080 1.933062 21 6 0 -1.204848 0.532856 1.843858 22 1 0 -0.170198 0.472576 2.190967 23 1 0 -1.668074 1.419870 2.275016 24 1 0 -1.709306 -0.339718 2.264181 25 6 0 -2.779640 2.473525 -0.034396 26 1 0 -3.651119 2.857290 -0.565821 27 1 0 -2.965048 2.630331 1.032032 28 6 0 -1.546312 3.299209 -0.491442 29 1 0 -1.481612 3.253156 -1.581552 30 1 0 -1.665289 4.342538 -0.189644 31 6 0 0.225481 1.540805 -0.393357 32 1 0 -0.024644 1.344923 -1.435015 33 6 0 -0.341763 2.705555 0.136586 34 6 0 0.162751 3.335992 1.379609 35 1 0 -0.637931 3.797308 1.956502 36 1 0 0.751266 2.670954 2.008063 37 1 0 0.830126 4.155055 1.065865 38 6 0 1.612113 1.075133 0.038707 39 1 0 1.567808 0.534509 0.991344 40 7 0 -6.436314 -3.234846 -0.498555 41 1 0 -6.994643 -3.079000 -1.331106 42 1 0 -6.090845 -4.187831 -0.556475 43 1 0 -7.074355 -3.206002 0.289428 44 1 0 -4.200903 -2.023996 -0.529514 45 1 0 2.216891 1.964178 0.238662 46 6 0 2.357785 0.201777 -0.987316 47 1 0 1.853597 -0.764411 -1.087511 48 1 0 2.312864 0.684636 -1.971214 49 6 0 3.812660 -0.018655 -0.605384 50 6 0 4.795624 0.918195 -1.246271 51 1 0 4.532108 1.964106 -1.049994 52 1 0 5.820637 0.769522 -0.909397 53 1 0 4.780924 0.790464 -2.334742 54 6 0 4.123800 -1.003781 0.251424 55 1 0 3.320460 -1.642639 0.615788 56 6 0 5.470679 -1.354932 0.779819 57 1 0 5.485790 -1.329940 1.870563 58 1 0 6.263140 -0.712769 0.404302 59 17 0 5.919717 -3.047592 0.333416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3565712 0.1037047 0.0867559 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2057.6361960312 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000064 -0.000023 -0.000060 Rot= 1.000000 0.000007 -0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97861059 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14643952D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001054908 0.000433370 -0.000089853 2 6 0.000410973 -0.000138590 -0.000231086 3 6 0.002514861 0.001266186 -0.001097592 4 6 0.000595807 -0.000193431 -0.000239381 5 6 0.000746551 0.000289835 0.000294103 6 6 0.000453051 -0.000154407 0.000268756 7 1 0.000047052 -0.000005865 -0.000025837 8 1 0.000019027 -0.000002735 -0.000015667 9 1 0.000057306 -0.000027531 0.000016454 10 1 -0.000027419 0.000010440 0.000031897 11 1 0.000016823 0.000018335 -0.000038966 12 1 0.000000786 -0.000006315 -0.000004730 13 6 0.000405629 -0.000170434 -0.000073019 14 1 0.000010472 -0.000001515 -0.000035373 15 1 0.000191789 0.000209821 -0.000023092 16 1 0.000060673 -0.000157743 -0.000053981 17 6 0.000668239 0.000300533 -0.000104214 18 1 -0.000005669 0.000035753 -0.000001627 19 1 0.000012481 0.000003300 0.000015777 20 1 -0.000056927 0.000043322 -0.000075442 21 6 0.000515915 -0.000193222 -0.000250521 22 1 -0.000190524 0.000020461 -0.000109240 23 1 0.000000935 -0.000019055 0.000014735 24 1 0.000186443 0.000321210 -0.000109842 25 6 0.000463073 -0.000190083 -0.000221617 26 1 -0.000106293 0.000063555 -0.000118748 27 1 0.000023133 0.000001254 0.000022362 28 6 0.000396694 0.000591374 0.000022848 29 1 0.000005079 0.000018923 0.000010266 30 1 0.000006241 0.000028043 0.000012699 31 6 -0.003215215 -0.002262657 0.001773420 32 1 0.000038858 0.000038590 -0.000066090 33 6 -0.000187215 0.000032471 0.000106869 34 6 0.002049141 -0.000070931 -0.002124581 35 1 -0.001441428 0.001011065 0.001039405 36 1 0.000389003 -0.000478337 0.000423278 37 1 -0.000662424 -0.000438885 0.000198727 38 6 -0.002371659 -0.002882566 0.000580562 39 1 0.000023305 0.000219617 -0.000063830 40 7 0.000304646 -0.000604909 -0.000007023 41 1 0.000070314 -0.000049614 0.000148320 42 1 -0.000307531 0.000751794 0.000076976 43 1 0.000005239 -0.000043604 -0.000064508 44 1 0.000195138 0.000177960 -0.000072670 45 1 0.000815012 0.001198545 0.000348567 46 6 -0.001171528 -0.000344065 -0.000466918 47 1 0.000270596 0.000502926 0.000059758 48 1 -0.000049447 -0.000201218 0.000386951 49 6 -0.000871092 0.000016072 0.000150618 50 6 -0.000694045 0.000559955 0.000172446 51 1 -0.000024144 -0.000028300 -0.000026020 52 1 -0.000110905 0.000035693 -0.000011820 53 1 -0.000046512 -0.000023225 0.000365716 54 6 -0.000424872 0.000062710 -0.000186205 55 1 -0.000146557 -0.000119715 0.000056205 56 6 -0.000765101 -0.000199900 -0.000181591 57 1 -0.000015224 0.000026248 0.000091759 58 1 0.000285678 0.000258164 -0.000098166 59 17 -0.000419140 0.000461324 -0.000400224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003215215 RMS 0.000631744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt307 Step number 1 out of a maximum of 20 Point Number: 307 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14880 NET REACTION COORDINATE UP TO THIS POINT = 44.21928 # OF POINTS ALONG THE PATH = 307 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.781336 0.066995 -0.215536 2 6 0 -2.523867 1.013126 -0.363225 3 6 0 -1.273088 0.470284 0.332296 4 6 0 -0.903226 -0.903927 -0.201120 5 6 0 -2.100857 -1.860870 -0.009605 6 6 0 -3.358490 -1.336343 -0.685981 7 1 0 -2.304417 0.962952 -1.439958 8 1 0 -0.680372 -0.852636 -1.271146 9 1 0 -0.020691 -1.298017 0.309822 10 1 0 -1.816084 -2.826497 -0.438254 11 1 0 -2.275569 -2.047062 1.054847 12 1 0 -3.186382 -1.301607 -1.770546 13 6 0 -4.882039 0.567678 -1.164768 14 1 0 -4.501883 0.734672 -2.178132 15 1 0 -5.666796 -0.189935 -1.226005 16 1 0 -5.349016 1.491226 -0.813709 17 6 0 -4.380815 0.014559 1.195589 18 1 0 -4.642266 1.009918 1.566385 19 1 0 -5.302074 -0.572470 1.159260 20 1 0 -3.732287 -0.460195 1.932957 21 6 0 -1.203097 0.533194 1.842414 22 1 0 -0.169938 0.472241 2.193028 23 1 0 -1.666422 1.420546 2.273172 24 1 0 -1.709704 -0.338054 2.260525 25 6 0 -2.778432 2.473260 -0.035260 26 1 0 -3.649426 2.858008 -0.566823 27 1 0 -2.963298 2.629874 1.030920 28 6 0 -1.545225 3.301356 -0.491261 29 1 0 -1.479756 3.255528 -1.581380 30 1 0 -1.665111 4.344195 -0.187971 31 6 0 0.215832 1.532654 -0.388436 32 1 0 -0.028313 1.345361 -1.433633 33 6 0 -0.343226 2.705543 0.137433 34 6 0 0.164815 3.335988 1.377646 35 1 0 -0.636667 3.808728 1.955496 36 1 0 0.750174 2.669023 2.011031 37 1 0 0.831434 4.150507 1.060908 38 6 0 1.606149 1.069743 0.041297 39 1 0 1.564260 0.528769 0.992527 40 7 0 -6.435964 -3.234900 -0.498309 41 1 0 -6.995228 -3.079003 -1.329643 42 1 0 -6.090345 -4.185640 -0.556819 43 1 0 -7.072900 -3.207327 0.289785 44 1 0 -4.198618 -2.022948 -0.528633 45 1 0 2.210414 1.964084 0.245304 46 6 0 2.354658 0.201323 -0.987458 47 1 0 1.853218 -0.763969 -1.088952 48 1 0 2.308510 0.686049 -1.969254 49 6 0 3.809789 -0.018351 -0.605009 50 6 0 4.792781 0.920075 -1.244691 51 1 0 4.527992 1.965511 -1.047947 52 1 0 5.817302 0.772100 -0.907050 53 1 0 4.778512 0.792344 -2.332372 54 6 0 4.121845 -1.003868 0.250898 55 1 0 3.318642 -1.644612 0.614172 56 6 0 5.468866 -1.354753 0.779301 57 1 0 5.482673 -1.330156 1.870652 58 1 0 6.261765 -0.711376 0.404669 59 17 0 5.919200 -3.046994 0.332925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3567632 0.1037911 0.0868175 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2058.3031893131 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000019 0.000090 0.000049 Rot= 1.000000 0.000003 0.000005 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97887460 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14444404D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000748830 0.000102039 -0.000139931 2 6 0.000833768 -0.000033936 -0.000385744 3 6 0.002427142 0.001227867 -0.001250055 4 6 0.000721823 -0.000279314 -0.000250532 5 6 0.000720677 0.000294003 0.000381357 6 6 0.000788051 0.000240923 0.000234680 7 1 -0.000012574 -0.000008531 0.000034265 8 1 0.000008281 0.000017080 -0.000009954 9 1 -0.000019355 -0.000007521 -0.000013730 10 1 0.000026098 -0.000049982 -0.000013078 11 1 -0.000011897 0.000022845 -0.000039678 12 1 -0.000002470 -0.000013677 -0.000017826 13 6 0.001042854 0.000151261 -0.000324063 14 1 -0.000035715 -0.000037590 0.000142398 15 1 -0.000153480 -0.000244259 -0.000005190 16 1 -0.000071974 0.000097884 0.000029409 17 6 0.000689088 0.000360636 -0.000072388 18 1 0.000027391 -0.000055243 -0.000002544 19 1 0.000123036 0.000058931 0.000000619 20 1 -0.000128074 0.000081611 -0.000082507 21 6 0.000722277 0.000226337 -0.000486420 22 1 -0.000034280 -0.000000768 -0.000013761 23 1 0.000003919 -0.000033402 0.000012958 24 1 -0.000017638 -0.000025010 -0.000014291 25 6 0.000558313 -0.000153292 -0.000360855 26 1 -0.000088979 0.000050611 -0.000115988 27 1 -0.000082475 0.000019332 0.000229793 28 6 0.000498861 0.000673126 -0.000049934 29 1 -0.000016717 0.000005207 0.000041671 30 1 -0.000001104 -0.000042897 0.000010066 31 6 -0.003158315 -0.002620090 0.001622835 32 1 0.000042837 -0.000051606 0.000165762 33 6 -0.000439103 0.000259193 0.000254749 34 6 -0.001318384 -0.000314557 0.001511026 35 1 0.001209006 -0.000914471 -0.000981225 36 1 -0.000357389 0.000623697 -0.000636379 37 1 0.000854714 0.000792317 -0.000334723 38 6 -0.000862283 0.000021037 0.000770450 39 1 0.000006388 -0.000285745 0.000370331 40 7 0.000117554 0.000833870 0.000034311 41 1 -0.000102835 0.000043300 -0.000210187 42 1 0.000371710 -0.000882480 -0.000072745 43 1 -0.000318785 0.000057967 0.000403088 44 1 -0.000044327 -0.000031842 0.000005213 45 1 -0.000790923 -0.001281692 -0.000482673 46 6 -0.000795580 0.000381295 0.000547021 47 1 -0.000313439 -0.000604700 -0.000148056 48 1 0.000008165 0.000091169 -0.000149122 49 6 -0.000706818 0.000410852 0.000049188 50 6 -0.001121936 0.000434272 0.000652721 51 1 -0.000029116 0.000002707 -0.000036225 52 1 0.000081184 0.000001474 0.000038627 53 1 -0.000002024 -0.000019247 -0.000141741 54 6 -0.000783696 -0.000339614 -0.000122995 55 1 0.000163538 0.000139776 -0.000049259 56 6 -0.000505690 0.000119469 0.000108158 57 1 0.000052809 0.000023843 -0.000279896 58 1 -0.000079287 -0.000044330 0.000067128 59 17 -0.000441651 0.000509863 -0.000424128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003158315 RMS 0.000573510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt308 Step number 1 out of a maximum of 20 Point Number: 308 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14787 NET REACTION COORDINATE UP TO THIS POINT = 44.36715 # OF POINTS ALONG THE PATH = 308 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.778520 0.067747 -0.215916 2 6 0 -2.521415 1.013037 -0.364508 3 6 0 -1.265035 0.473897 0.328653 4 6 0 -0.900882 -0.904780 -0.201940 5 6 0 -2.098542 -1.860031 -0.008581 6 6 0 -3.356106 -1.335890 -0.685331 7 1 0 -2.303252 0.963697 -1.441554 8 1 0 -0.677797 -0.855033 -1.272178 9 1 0 -0.018272 -1.299131 0.308751 10 1 0 -1.814779 -2.826702 -0.435969 11 1 0 -2.273680 -2.044689 1.055877 12 1 0 -3.184169 -1.302085 -1.770037 13 6 0 -4.879546 0.567626 -1.165377 14 1 0 -4.499540 0.733447 -2.178423 15 1 0 -5.664145 -0.191535 -1.225916 16 1 0 -5.347504 1.491360 -0.814981 17 6 0 -4.378609 0.015869 1.195047 18 1 0 -4.639992 1.011218 1.566022 19 1 0 -5.299955 -0.570445 1.158033 20 1 0 -3.731737 -0.459124 1.932869 21 6 0 -1.200717 0.533791 1.840665 22 1 0 -0.169194 0.472400 2.194379 23 1 0 -1.664886 1.420497 2.271881 24 1 0 -1.709134 -0.336713 2.256262 25 6 0 -2.777113 2.472853 -0.036194 26 1 0 -3.647133 2.858261 -0.570532 27 1 0 -2.964632 2.629475 1.030363 28 6 0 -1.543913 3.303339 -0.491181 29 1 0 -1.478493 3.257245 -1.581061 30 1 0 -1.665254 4.345443 -0.186493 31 6 0 0.206106 1.524210 -0.382883 32 1 0 -0.032572 1.342766 -1.430426 33 6 0 -0.344714 2.706372 0.138371 34 6 0 0.164914 3.336572 1.377285 35 1 0 -0.632265 3.810466 1.951919 36 1 0 0.750017 2.670809 2.007426 37 1 0 0.838263 4.149311 1.055294 38 6 0 1.600886 1.065656 0.043872 39 1 0 1.562531 0.521779 0.994775 40 7 0 -6.435893 -3.234535 -0.497823 41 1 0 -6.997417 -3.077749 -1.327903 42 1 0 -6.088173 -4.186327 -0.559845 43 1 0 -7.071890 -3.210386 0.292934 44 1 0 -4.196382 -2.022161 -0.527791 45 1 0 2.201498 1.958003 0.244273 46 6 0 2.351297 0.200964 -0.986509 47 1 0 1.851237 -0.766844 -1.092715 48 1 0 2.305328 0.688499 -1.967285 49 6 0 3.807158 -0.017532 -0.604378 50 6 0 4.789487 0.921478 -1.243291 51 1 0 4.523859 1.966728 -1.047356 52 1 0 5.814083 0.774518 -0.904932 53 1 0 4.775889 0.793421 -2.330867 54 6 0 4.119823 -1.004386 0.250183 55 1 0 3.317362 -1.645370 0.613089 56 6 0 5.467091 -1.354606 0.778758 57 1 0 5.481678 -1.329451 1.869268 58 1 0 6.259649 -0.710257 0.404564 59 17 0 5.918736 -3.046494 0.332415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3569506 0.1038773 0.0868780 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2058.9985243468 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000043 -0.000027 -0.000076 Rot= 1.000000 0.000018 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97915693 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14376762D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000902156 0.000277383 -0.000061183 2 6 0.001006299 -0.000031043 -0.000341728 3 6 0.002498323 0.001220058 -0.001179706 4 6 0.000721246 -0.000303133 -0.000248574 5 6 0.000778167 0.000296612 0.000202759 6 6 0.000753566 0.000153254 0.000121304 7 1 -0.000013938 0.000015337 -0.000030150 8 1 0.000003879 -0.000016221 0.000019811 9 1 0.000003712 -0.000014322 -0.000019005 10 1 -0.000016922 0.000012604 0.000034539 11 1 0.000007657 -0.000010028 0.000084935 12 1 0.000022217 0.000008389 0.000015960 13 6 0.000473784 -0.000295549 0.000021991 14 1 0.000052336 0.000056826 -0.000184431 15 1 0.000219487 0.000230268 0.000003730 16 1 0.000028929 -0.000102440 -0.000039986 17 6 0.000561271 0.000575223 -0.000221255 18 1 0.000031585 -0.000041695 -0.000042811 19 1 -0.000064363 -0.000033633 -0.000007964 20 1 0.000172597 -0.000069264 0.000114853 21 6 0.000627708 0.000284815 -0.000736426 22 1 0.000270860 -0.000007292 0.000140370 23 1 -0.000015568 0.000083789 -0.000022433 24 1 -0.000159437 -0.000287237 0.000086993 25 6 -0.000003811 0.000023369 -0.000292533 26 1 0.000286955 -0.000111085 0.000218824 27 1 0.000087449 -0.000020093 -0.000327478 28 6 0.000374957 0.000819617 0.000141103 29 1 0.000027292 -0.000002067 -0.000078871 30 1 -0.000018875 0.000035192 -0.000014989 31 6 -0.003296347 -0.002555938 0.001872190 32 1 0.000045831 0.000062967 0.000030883 33 6 -0.000285316 -0.000013921 0.000238145 34 6 0.001550356 0.001016292 -0.002000802 35 1 -0.000618000 0.000543750 0.000496158 36 1 0.000463424 -0.000552765 0.000556755 37 1 -0.000959814 -0.000838119 0.000413733 38 6 -0.002431365 -0.002643237 0.000906076 39 1 0.000045154 0.000241166 -0.000204783 40 7 -0.000090279 -0.000566394 0.000605287 41 1 -0.000001776 -0.000014787 0.000070464 42 1 -0.000240299 0.000656174 0.000059843 43 1 0.000398703 -0.000019971 -0.000583060 44 1 -0.000066300 -0.000052611 0.000037890 45 1 0.000529424 0.000913084 0.000242562 46 6 -0.001294379 -0.000795115 -0.000106106 47 1 0.000261627 0.000599770 0.000081595 48 1 -0.000013594 0.000017421 -0.000000286 49 6 -0.000984179 0.000029122 0.000356193 50 6 -0.000937306 0.000497340 0.000601056 51 1 -0.000057221 0.000077809 0.000007041 52 1 -0.000018607 0.000005785 -0.000002825 53 1 0.000027403 -0.000022384 -0.000208734 54 6 -0.000522755 0.000107107 -0.000232281 55 1 -0.000099001 -0.000071630 0.000025600 56 6 -0.000363558 0.000264239 -0.000481011 57 1 -0.000056294 -0.000039411 0.000273561 58 1 -0.000152861 -0.000147945 0.000002900 59 17 -0.000452188 0.000554571 -0.000415693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003296347 RMS 0.000640151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt309 Step number 1 out of a maximum of 20 Point Number: 309 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14796 NET REACTION COORDINATE UP TO THIS POINT = 44.51511 # OF POINTS ALONG THE PATH = 309 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.775772 0.068454 -0.216131 2 6 0 -2.518183 1.013265 -0.365945 3 6 0 -1.257071 0.477494 0.325077 4 6 0 -0.898563 -0.905560 -0.202771 5 6 0 -2.096206 -1.859107 -0.007791 6 6 0 -3.353907 -1.335565 -0.684799 7 1 0 -2.302178 0.964880 -1.443527 8 1 0 -0.675285 -0.857532 -1.273105 9 1 0 -0.016144 -1.300329 0.307705 10 1 0 -1.813681 -2.826740 -0.433819 11 1 0 -2.271416 -2.042783 1.057016 12 1 0 -3.182056 -1.302408 -1.769551 13 6 0 -4.877373 0.567209 -1.165668 14 1 0 -4.498030 0.733049 -2.179581 15 1 0 -5.661832 -0.190947 -1.225510 16 1 0 -5.345271 1.491196 -0.815906 17 6 0 -4.376630 0.017058 1.194720 18 1 0 -4.637601 1.012288 1.565260 19 1 0 -5.298106 -0.569373 1.157485 20 1 0 -3.729588 -0.457937 1.932933 21 6 0 -1.198616 0.534142 1.838978 22 1 0 -0.168265 0.470568 2.198221 23 1 0 -1.662478 1.421683 2.269460 24 1 0 -1.711693 -0.335988 2.251739 25 6 0 -2.775920 2.472766 -0.037267 26 1 0 -3.645187 2.858427 -0.570478 27 1 0 -2.962629 2.629102 1.028625 28 6 0 -1.542850 3.305971 -0.491023 29 1 0 -1.476353 3.259391 -1.581031 30 1 0 -1.665483 4.347594 -0.185637 31 6 0 0.196418 1.515799 -0.377340 32 1 0 -0.036478 1.341537 -1.427662 33 6 0 -0.346129 2.706680 0.139502 34 6 0 0.166918 3.337207 1.375483 35 1 0 -0.629555 3.815887 1.950367 36 1 0 0.751192 2.670288 2.008641 37 1 0 0.836840 4.146453 1.053255 38 6 0 1.594951 1.060562 0.046296 39 1 0 1.560467 0.516339 0.995859 40 7 0 -6.435646 -3.234697 -0.497388 41 1 0 -6.998313 -3.076833 -1.326458 42 1 0 -6.087446 -4.184759 -0.560947 43 1 0 -7.069789 -3.211245 0.292779 44 1 0 -4.194501 -2.021766 -0.526510 45 1 0 2.193492 1.956767 0.247411 46 6 0 2.347872 0.200001 -0.986454 47 1 0 1.849674 -0.766601 -1.094288 48 1 0 2.302034 0.690074 -1.966169 49 6 0 3.804139 -0.017022 -0.603684 50 6 0 4.786347 0.922989 -1.241707 51 1 0 4.520128 1.968201 -1.045068 52 1 0 5.810874 0.775972 -0.902987 53 1 0 4.774141 0.796214 -2.330261 54 6 0 4.117859 -1.004411 0.249786 55 1 0 3.315821 -1.646705 0.612087 56 6 0 5.465435 -1.354111 0.778172 57 1 0 5.479298 -1.329651 1.869343 58 1 0 6.257378 -0.710424 0.403623 59 17 0 5.918189 -3.045864 0.331957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571219 0.1039651 0.0869390 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2059.6687543092 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000017 0.000041 0.000012 Rot= 1.000000 -0.000001 0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97945180 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14216223D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108279 0.000356992 -0.000174830 2 6 0.000468216 -0.000115166 -0.000325096 3 6 0.002716931 0.001086641 -0.001110675 4 6 0.000634277 -0.000341811 -0.000271786 5 6 0.000719748 0.000245418 0.000311354 6 6 0.000640043 0.000034412 0.000223927 7 1 0.000039785 -0.000016783 -0.000022840 8 1 0.000028428 -0.000012008 -0.000031434 9 1 0.000100001 -0.000037055 0.000022509 10 1 0.000006153 -0.000009740 0.000012879 11 1 0.000021452 0.000027093 -0.000017437 12 1 0.000014400 -0.000001944 0.000016014 13 6 0.000966489 0.000258796 -0.000282942 14 1 -0.000023480 -0.000045933 0.000145526 15 1 -0.000112155 -0.000197303 -0.000018911 16 1 0.000013210 -0.000047128 -0.000006964 17 6 0.000827704 0.000229174 -0.000183732 18 1 -0.000061021 0.000162630 0.000054692 19 1 0.000034373 0.000048751 0.000001238 20 1 -0.000025610 0.000036637 -0.000045978 21 6 0.000673216 -0.000211600 -0.000351398 22 1 -0.000227609 0.000002645 -0.000127439 23 1 0.000005604 -0.000018746 0.000004168 24 1 0.000198438 0.000310494 -0.000121936 25 6 0.000811982 -0.000321557 -0.000276323 26 1 -0.000210283 0.000114560 -0.000223967 27 1 -0.000042626 0.000001635 0.000203583 28 6 0.000612134 0.000667352 -0.000055979 29 1 -0.000003941 0.000007165 0.000054481 30 1 0.000004768 0.000055407 0.000050731 31 6 -0.003469190 -0.002602600 0.001800674 32 1 0.000028076 0.000084398 0.000032509 33 6 -0.000356078 0.000126990 0.000018317 34 6 -0.000449416 -0.001079974 0.000556538 35 1 0.000013367 -0.000051273 -0.000026173 36 1 -0.000196171 0.000319787 -0.000369840 37 1 0.001035316 0.001133130 -0.000551228 38 6 -0.001583859 -0.001048869 0.000740639 39 1 -0.000010693 -0.000137189 0.000273735 40 7 0.000243782 0.000486778 -0.000433402 41 1 0.000077090 -0.000018608 0.000022116 42 1 0.000160105 -0.000415592 -0.000012329 43 1 -0.000419426 0.000001273 0.000578115 44 1 0.000095511 0.000077921 -0.000019519 45 1 -0.000133799 -0.000288783 -0.000107749 46 6 -0.000944462 0.000333594 0.000164508 47 1 -0.000157607 -0.000421444 -0.000120441 48 1 -0.000054220 -0.000044776 0.000118877 49 6 -0.000983243 0.000114688 0.000142979 50 6 -0.000988225 0.000585920 0.000181928 51 1 -0.000004282 -0.000062126 -0.000008567 52 1 -0.000059498 0.000043889 0.000014056 53 1 -0.000056146 -0.000019913 0.000312147 54 6 -0.000680858 -0.000106208 -0.000133624 55 1 0.000027350 0.000035924 -0.000012909 56 6 -0.000763309 -0.000109578 0.000023394 57 1 0.000024646 0.000042293 -0.000158722 58 1 0.000173049 0.000195506 -0.000042641 59 17 -0.000506719 0.000555812 -0.000434822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469190 RMS 0.000562362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt310 Step number 1 out of a maximum of 20 Point Number: 310 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14882 NET REACTION COORDINATE UP TO THIS POINT = 44.66392 # OF POINTS ALONG THE PATH = 310 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772364 0.069716 -0.216567 2 6 0 -2.516275 1.012803 -0.367017 3 6 0 -1.248789 0.480646 0.321673 4 6 0 -0.896215 -0.906765 -0.203511 5 6 0 -2.093970 -1.858423 -0.006826 6 6 0 -3.351614 -1.335176 -0.684145 7 1 0 -2.300880 0.965332 -1.444979 8 1 0 -0.672828 -0.860152 -1.274107 9 1 0 -0.013164 -1.301707 0.306603 10 1 0 -1.812818 -2.827003 -0.431714 11 1 0 -2.269335 -2.040919 1.058138 12 1 0 -3.179651 -1.302686 -1.768887 13 6 0 -4.874796 0.567355 -1.166249 14 1 0 -4.495653 0.732274 -2.180055 15 1 0 -5.659098 -0.192102 -1.225422 16 1 0 -5.343180 1.491162 -0.816964 17 6 0 -4.374167 0.018412 1.194113 18 1 0 -4.637053 1.014020 1.564677 19 1 0 -5.295516 -0.568131 1.156431 20 1 0 -3.727407 -0.456010 1.932880 21 6 0 -1.196399 0.534294 1.837307 22 1 0 -0.167697 0.470955 2.199156 23 1 0 -1.661270 1.421494 2.267775 24 1 0 -1.710243 -0.334648 2.248239 25 6 0 -2.774234 2.472105 -0.038096 26 1 0 -3.642886 2.858869 -0.573198 27 1 0 -2.962337 2.628362 1.028018 28 6 0 -1.541307 3.308102 -0.491031 29 1 0 -1.474875 3.260926 -1.580813 30 1 0 -1.665506 4.349176 -0.184154 31 6 0 0.186324 1.507366 -0.371968 32 1 0 -0.039264 1.343059 -1.426084 33 6 0 -0.347785 2.707240 0.140285 34 6 0 0.167348 3.337672 1.374796 35 1 0 -0.626171 3.823053 1.949062 36 1 0 0.750629 2.671303 2.006572 37 1 0 0.844910 4.145443 1.045304 38 6 0 1.589315 1.056303 0.049060 39 1 0 1.557997 0.510795 0.998131 40 7 0 -6.435548 -3.234337 -0.497094 41 1 0 -6.999198 -3.075909 -1.325053 42 1 0 -6.086026 -4.184739 -0.563042 43 1 0 -7.069261 -3.213926 0.295335 44 1 0 -4.192402 -2.020540 -0.525518 45 1 0 2.185963 1.953605 0.249620 46 6 0 2.344427 0.199731 -0.985774 47 1 0 1.848341 -0.768701 -1.097042 48 1 0 2.298033 0.691781 -1.964011 49 6 0 3.801070 -0.016687 -0.603168 50 6 0 4.783118 0.924607 -1.240532 51 1 0 4.516147 1.969324 -1.043972 52 1 0 5.807431 0.778556 -0.901290 53 1 0 4.771128 0.796990 -2.328163 54 6 0 4.115801 -1.004566 0.249338 55 1 0 3.314405 -1.647280 0.611510 56 6 0 5.463627 -1.353923 0.777532 57 1 0 5.477913 -1.329019 1.868305 58 1 0 6.255601 -0.708902 0.403414 59 17 0 5.917645 -3.045271 0.331475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3572993 0.1040554 0.0870024 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.3419196277 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000069 0.000049 -0.000040 Rot= 1.000000 0.000018 -0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97974674 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14049092D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690987 0.000118659 -0.000063678 2 6 0.001336356 0.000040311 -0.000467445 3 6 0.002432963 0.001017749 -0.001340353 4 6 0.000829729 -0.000411778 -0.000222145 5 6 0.000750669 0.000201793 0.000292563 6 6 0.000792042 0.000236758 0.000198286 7 1 0.000003518 0.000013534 0.000006260 8 1 0.000028632 -0.000022097 0.000015674 9 1 -0.000094983 -0.000004660 -0.000077485 10 1 0.000009724 -0.000019945 0.000026312 11 1 0.000024934 0.000027823 0.000006866 12 1 0.000021317 -0.000013227 -0.000015361 13 6 0.000712044 -0.000283939 -0.000105463 14 1 0.000017390 0.000020664 -0.000059266 15 1 0.000213963 0.000187052 0.000003592 16 1 -0.000035610 0.000013805 -0.000004607 17 6 0.000654632 0.000695319 -0.000017533 18 1 0.000154822 -0.000256820 -0.000116777 19 1 0.000045630 -0.000021825 -0.000014192 20 1 -0.000031697 0.000061579 -0.000029583 21 6 0.000757399 0.000312598 -0.000696879 22 1 0.000199977 0.000001514 0.000119392 23 1 0.000025578 0.000014785 -0.000026157 24 1 -0.000146994 -0.000254300 0.000044255 25 6 0.000249079 -0.000065005 -0.000305194 26 1 0.000181291 -0.000048667 0.000096762 27 1 0.000028528 -0.000001155 -0.000115242 28 6 0.000451759 0.000854639 0.000050910 29 1 0.000021584 0.000024997 -0.000068144 30 1 -0.000002946 -0.000027054 -0.000021911 31 6 -0.003364087 -0.002537839 0.001683733 32 1 0.000026711 -0.000066629 0.000242457 33 6 -0.000338554 0.000314980 0.000571249 34 6 0.001019676 0.001822168 -0.001277397 35 1 0.000345361 -0.000106001 -0.000296170 36 1 0.000290662 -0.000329081 0.000362893 37 1 -0.001177618 -0.001198876 0.000517130 38 6 -0.001782930 -0.001337499 0.000841613 39 1 0.000001827 -0.000073021 0.000096940 40 7 0.000002469 -0.000306678 0.000694943 41 1 -0.000141662 0.000037837 -0.000121309 42 1 -0.000093946 0.000321293 0.000039740 43 1 0.000292503 0.000003840 -0.000460793 44 1 -0.000033751 -0.000033924 0.000017421 45 1 -0.000152164 -0.000152286 -0.000098934 46 6 -0.001275906 -0.000509394 0.000295976 47 1 0.000040977 0.000202535 0.000001205 48 1 -0.000040676 0.000109121 -0.000103888 49 6 -0.000837515 0.000408065 0.000186729 50 6 -0.001218542 0.000308101 0.000642204 51 1 -0.000088596 0.000105310 -0.000002152 52 1 0.000038864 -0.000011630 0.000045959 53 1 -0.000008809 0.000015260 -0.000225211 54 6 -0.000610478 -0.000064934 -0.000123857 55 1 -0.000111513 -0.000092202 0.000026593 56 6 -0.000399968 0.000277799 -0.000334655 57 1 -0.000039924 -0.000010733 0.000108835 58 1 -0.000136680 -0.000108838 0.000021272 59 17 -0.000528047 0.000600151 -0.000445982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003364087 RMS 0.000591940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt311 Step number 1 out of a maximum of 20 Point Number: 311 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14983 NET REACTION COORDINATE UP TO THIS POINT = 44.81376 # OF POINTS ALONG THE PATH = 311 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.769788 0.070192 -0.216800 2 6 0 -2.512534 1.012855 -0.368491 3 6 0 -1.240879 0.483784 0.317843 4 6 0 -0.893921 -0.907947 -0.204391 5 6 0 -2.091739 -1.857780 -0.006023 6 6 0 -3.349353 -1.334798 -0.683580 7 1 0 -2.299092 0.966222 -1.446813 8 1 0 -0.670103 -0.862982 -1.275019 9 1 0 -0.011547 -1.303579 0.305564 10 1 0 -1.811909 -2.827412 -0.429564 11 1 0 -2.267303 -2.038845 1.059143 12 1 0 -3.177573 -1.303063 -1.768455 13 6 0 -4.872276 0.567087 -1.166610 14 1 0 -4.493656 0.731838 -2.180744 15 1 0 -5.656255 -0.191745 -1.225553 16 1 0 -5.341239 1.491105 -0.817807 17 6 0 -4.372069 0.019777 1.193754 18 1 0 -4.633420 1.014983 1.563742 19 1 0 -5.293651 -0.566451 1.155600 20 1 0 -3.726433 -0.454983 1.932854 21 6 0 -1.193997 0.534570 1.835461 22 1 0 -0.166613 0.470278 2.201592 23 1 0 -1.659261 1.421773 2.265756 24 1 0 -1.710937 -0.333871 2.244021 25 6 0 -2.772735 2.471774 -0.039049 26 1 0 -3.640408 2.858961 -0.574833 27 1 0 -2.961555 2.627933 1.026781 28 6 0 -1.539898 3.310646 -0.490865 29 1 0 -1.472842 3.262851 -1.580711 30 1 0 -1.665691 4.351124 -0.183340 31 6 0 0.176403 1.499438 -0.366344 32 1 0 -0.043506 1.340566 -1.422336 33 6 0 -0.348896 2.708175 0.141573 34 6 0 0.169160 3.338766 1.373106 35 1 0 -0.623047 3.825083 1.945491 36 1 0 0.751975 2.671485 2.007163 37 1 0 0.841975 4.143051 1.044189 38 6 0 1.583525 1.051917 0.051663 39 1 0 1.556231 0.504622 1.000222 40 7 0 -6.435372 -3.234452 -0.496663 41 1 0 -7.000779 -3.075211 -1.323627 42 1 0 -6.085083 -4.183555 -0.564192 43 1 0 -7.067586 -3.215311 0.295847 44 1 0 -4.190394 -2.019980 -0.524711 45 1 0 2.177832 1.949600 0.250118 46 6 0 2.340606 0.198923 -0.985087 47 1 0 1.846161 -0.770018 -1.099283 48 1 0 2.294291 0.693857 -1.962422 49 6 0 3.798055 -0.015697 -0.602298 50 6 0 4.779538 0.925858 -1.239102 51 1 0 4.512451 1.970720 -1.042589 52 1 0 5.803972 0.779657 -0.899650 53 1 0 4.767995 0.799114 -2.327233 54 6 0 4.113605 -1.004843 0.248869 55 1 0 3.312449 -1.649333 0.610038 56 6 0 5.461876 -1.353434 0.776942 57 1 0 5.475879 -1.328708 1.867931 58 1 0 6.253447 -0.708308 0.402877 59 17 0 5.917036 -3.044616 0.330975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3574560 0.1041495 0.0870659 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.0657653204 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000003 -0.000017 -0.000020 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98004422 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13893890D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001229646 0.000368279 -0.000150664 2 6 0.000579524 -0.000097230 -0.000370665 3 6 0.002533372 0.000765357 -0.000928575 4 6 0.000617767 -0.000378389 -0.000281449 5 6 0.000683721 0.000203435 0.000247963 6 6 0.000690198 0.000056800 0.000148153 7 1 0.000011462 -0.000000586 -0.000066576 8 1 0.000039317 -0.000033167 -0.000047543 9 1 0.000161287 -0.000047548 0.000043254 10 1 0.000006497 -0.000002224 0.000036949 11 1 0.000036820 0.000017741 0.000021856 12 1 0.000036656 0.000001315 0.000022843 13 6 0.000879541 0.000227089 -0.000149581 14 1 0.000043494 0.000007094 -0.000003455 15 1 -0.000081083 -0.000156567 -0.000003731 16 1 0.000052313 -0.000089421 -0.000034995 17 6 0.000778082 0.000208489 -0.000311022 18 1 -0.000090617 0.000267416 0.000087023 19 1 0.000018954 0.000065114 0.000004502 20 1 0.000126372 -0.000030219 0.000056322 21 6 0.000698264 0.000007186 -0.000633003 22 1 0.000043887 -0.000010136 0.000020963 23 1 0.000014572 0.000051306 -0.000033017 24 1 0.000006079 -0.000034793 -0.000037828 25 6 0.000620744 -0.000220104 -0.000316704 26 1 0.000036535 -0.000003659 -0.000026806 27 1 0.000025594 -0.000015904 -0.000026477 28 6 0.000621137 0.000821645 0.000005818 29 1 0.000021289 0.000017123 0.000027826 30 1 -0.000014796 0.000069847 0.000026175 31 6 -0.003110361 -0.002596712 0.001930001 32 1 -0.000005482 0.000079546 -0.000056471 33 6 -0.000444776 0.000127050 0.000012911 34 6 0.000006877 -0.001463066 0.000309447 35 1 -0.000466055 0.000348835 0.000374723 36 1 -0.000217873 0.000374938 -0.000416209 37 1 0.001168969 0.001253885 -0.000605531 38 6 -0.002158217 -0.002122532 0.000899533 39 1 -0.000040887 0.000159107 -0.000152085 40 7 -0.000029202 0.000419387 -0.000062832 41 1 0.000075573 -0.000026971 0.000048215 42 1 0.000151982 -0.000350412 -0.000032345 43 1 -0.000141813 0.000015203 0.000200218 44 1 0.000028306 0.000006305 0.000017489 45 1 0.000226352 0.000505820 0.000167109 46 6 -0.001254906 -0.000321698 0.000010719 47 1 0.000108188 0.000219634 -0.000002334 48 1 -0.000069737 -0.000056046 0.000145265 49 6 -0.001185594 -0.000067796 0.000328887 50 6 -0.001024748 0.000567848 0.000390584 51 1 -0.000052440 0.000018623 0.000031791 52 1 -0.000084209 0.000044131 -0.000009388 53 1 -0.000025777 -0.000023982 0.000019904 54 6 -0.000816947 -0.000063364 -0.000143801 55 1 0.000160678 0.000154146 -0.000070302 56 6 -0.000614302 0.000105606 -0.000175415 57 1 -0.000017344 0.000004162 -0.000026461 58 1 -0.000037173 0.000012248 -0.000014499 59 17 -0.000555708 0.000640812 -0.000446679 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110361 RMS 0.000584211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt312 Step number 1 out of a maximum of 20 Point Number: 312 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14958 NET REACTION COORDINATE UP TO THIS POINT = 44.96333 # OF POINTS ALONG THE PATH = 312 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.766347 0.071269 -0.217218 2 6 0 -2.510112 1.012422 -0.369740 3 6 0 -1.233019 0.486371 0.314515 4 6 0 -0.891621 -0.909320 -0.205187 5 6 0 -2.089556 -1.857270 -0.005210 6 6 0 -3.347092 -1.334517 -0.683055 7 1 0 -2.297974 0.966756 -1.448611 8 1 0 -0.667695 -0.865743 -1.276068 9 1 0 -0.008698 -1.305197 0.304451 10 1 0 -1.811190 -2.827919 -0.427410 11 1 0 -2.265194 -2.037162 1.060171 12 1 0 -3.175348 -1.303576 -1.767942 13 6 0 -4.869716 0.567177 -1.167094 14 1 0 -4.491412 0.731678 -2.181483 15 1 0 -5.653535 -0.192708 -1.225285 16 1 0 -5.339175 1.490975 -0.818596 17 6 0 -4.369540 0.021058 1.193193 18 1 0 -4.632123 1.016657 1.563314 19 1 0 -5.291177 -0.564864 1.154817 20 1 0 -3.723918 -0.453441 1.932810 21 6 0 -1.191748 0.534510 1.833674 22 1 0 -0.165646 0.469227 2.204074 23 1 0 -1.657390 1.422117 2.263369 24 1 0 -1.711422 -0.333596 2.239848 25 6 0 -2.770723 2.471201 -0.040035 26 1 0 -3.637792 2.859135 -0.575935 27 1 0 -2.959635 2.627155 1.025651 28 6 0 -1.538215 3.313322 -0.490956 29 1 0 -1.470753 3.264918 -1.580707 30 1 0 -1.665903 4.353225 -0.182296 31 6 0 0.166717 1.491076 -0.360712 32 1 0 -0.046289 1.341282 -1.420086 33 6 0 -0.350503 2.708936 0.142550 34 6 0 0.169933 3.339472 1.372486 35 1 0 -0.619983 3.832815 1.945676 36 1 0 0.752819 2.673912 2.004433 37 1 0 0.849068 4.143245 1.036491 38 6 0 1.577740 1.047342 0.054124 39 1 0 1.553633 0.501314 1.001670 40 7 0 -6.435244 -3.234184 -0.496301 41 1 0 -7.001461 -3.074017 -1.322386 42 1 0 -6.084117 -4.183726 -0.566336 43 1 0 -7.066332 -3.216382 0.297054 44 1 0 -4.188442 -2.019212 -0.523560 45 1 0 2.170006 1.949024 0.252943 46 6 0 2.336891 0.198168 -0.984487 47 1 0 1.844660 -0.769841 -1.099652 48 1 0 2.289678 0.694764 -1.960556 49 6 0 3.794604 -0.015529 -0.601721 50 6 0 4.775986 0.927354 -1.237892 51 1 0 4.507856 1.971954 -1.041022 52 1 0 5.800267 0.781865 -0.898020 53 1 0 4.765747 0.800500 -2.326323 54 6 0 4.111470 -1.004783 0.248568 55 1 0 3.311482 -1.648703 0.610486 56 6 0 5.460037 -1.352977 0.776222 57 1 0 5.474220 -1.328262 1.867225 58 1 0 6.251079 -0.707686 0.401783 59 17 0 5.916434 -3.043907 0.330504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3576067 0.1042448 0.0871312 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.7354565374 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000071 0.000094 -0.000027 Rot= 1.000000 0.000015 -0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98033391 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13726488D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833395 0.000213290 -0.000123412 2 6 0.001091003 0.000008001 -0.000494018 3 6 0.002375014 0.000626637 -0.001081588 4 6 0.000768927 -0.000490175 -0.000232649 5 6 0.000704351 0.000126204 0.000261478 6 6 0.000698052 0.000091729 0.000194355 7 1 0.000042421 -0.000007957 0.000018705 8 1 0.000036794 -0.000028701 -0.000006102 9 1 -0.000026949 -0.000011696 -0.000042809 10 1 0.000018807 -0.000022848 0.000024988 11 1 0.000031230 0.000027750 0.000017069 12 1 0.000039796 -0.000003222 -0.000001920 13 6 0.000772175 -0.000126488 -0.000158532 14 1 0.000007947 -0.000010936 0.000028462 15 1 0.000180346 0.000135921 -0.000015324 16 1 0.000015267 -0.000032502 -0.000019136 17 6 0.000819202 0.000584254 -0.000056274 18 1 0.000098130 -0.000087269 -0.000061973 19 1 -0.000001715 -0.000035144 -0.000020744 20 1 -0.000018426 0.000058794 -0.000039871 21 6 0.000728974 -0.000189437 -0.000436711 22 1 -0.000123729 0.000007410 -0.000064730 23 1 0.000036169 -0.000038342 -0.000021582 24 1 0.000122074 0.000204197 -0.000084466 25 6 0.000668399 -0.000235748 -0.000255647 26 1 -0.000046487 0.000050617 -0.000103450 27 1 -0.000003904 0.000000333 0.000056176 28 6 0.000562148 0.000802339 -0.000041556 29 1 0.000021189 0.000022664 -0.000002765 30 1 -0.000000120 0.000018505 0.000011260 31 6 -0.003211841 -0.002188335 0.001557115 32 1 0.000006284 0.000013885 0.000135528 33 6 -0.000304265 0.000228727 0.000488339 34 6 0.000646776 0.002104231 -0.001262509 35 1 0.000487511 -0.000180461 -0.000389116 36 1 0.000416084 -0.000549802 0.000552826 37 1 -0.001009456 -0.001020868 0.000404028 38 6 -0.001430429 -0.000219413 0.000656871 39 1 -0.000019209 -0.000454572 0.000562126 40 7 0.000369525 -0.000275230 -0.000157550 41 1 -0.000011501 0.000018731 -0.000016792 42 1 -0.000136417 0.000363386 0.000102879 43 1 -0.000167930 -0.000048194 0.000223973 44 1 0.000046952 0.000048177 0.000006854 45 1 -0.000433557 -0.000715389 -0.000228701 46 6 -0.000953872 0.000446626 0.000492981 47 1 -0.000372083 -0.000769207 -0.000199466 48 1 -0.000048195 0.000034448 -0.000027013 49 6 -0.000917779 0.000347507 0.000106049 50 6 -0.001249778 0.000415721 0.000235571 51 1 -0.000045779 -0.000035718 -0.000016762 52 1 -0.000029891 0.000032102 0.000059277 53 1 -0.000084807 0.000046136 0.000204747 54 6 -0.000479752 0.000106515 -0.000129602 55 1 -0.000316889 -0.000268457 0.000088266 56 6 -0.000625359 0.000100851 -0.000175598 57 1 -0.000013982 0.000027148 -0.000040709 58 1 0.000046788 0.000082229 -0.000016640 59 17 -0.000607626 0.000651045 -0.000464201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003211841 RMS 0.000554690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt313 Step number 1 out of a maximum of 20 Point Number: 313 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14962 NET REACTION COORDINATE UP TO THIS POINT = 45.11296 # OF POINTS ALONG THE PATH = 313 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.763207 0.072105 -0.217590 2 6 0 -2.506847 1.011862 -0.370901 3 6 0 -1.225386 0.488583 0.311074 4 6 0 -0.889329 -0.911083 -0.205964 5 6 0 -2.087452 -1.857006 -0.004348 6 6 0 -3.344817 -1.334260 -0.682499 7 1 0 -2.295726 0.966882 -1.449998 8 1 0 -0.665031 -0.868886 -1.276970 9 1 0 -0.006448 -1.307415 0.303436 10 1 0 -1.810631 -2.828779 -0.425108 11 1 0 -2.263184 -2.035443 1.061332 12 1 0 -3.172688 -1.303796 -1.767345 13 6 0 -4.866821 0.567173 -1.167614 14 1 0 -4.488750 0.731402 -2.182162 15 1 0 -5.650270 -0.192215 -1.225877 16 1 0 -5.336463 1.490853 -0.819570 17 6 0 -4.367034 0.022608 1.192709 18 1 0 -4.629913 1.018273 1.562168 19 1 0 -5.288686 -0.563581 1.153915 20 1 0 -3.721716 -0.451390 1.932810 21 6 0 -1.189367 0.534235 1.831910 22 1 0 -0.164792 0.469471 2.204737 23 1 0 -1.655965 1.421525 2.261381 24 1 0 -1.709815 -0.332487 2.236800 25 6 0 -2.768724 2.470440 -0.040827 26 1 0 -3.634992 2.859176 -0.578194 27 1 0 -2.958600 2.626329 1.024845 28 6 0 -1.536442 3.315804 -0.490871 29 1 0 -1.468710 3.266506 -1.580524 30 1 0 -1.666134 4.355141 -0.181352 31 6 0 0.156938 1.484020 -0.355417 32 1 0 -0.048694 1.342665 -1.417918 33 6 0 -0.351612 2.709814 0.143631 34 6 0 0.171910 3.341183 1.370523 35 1 0 -0.616032 3.837119 1.941776 36 1 0 0.753445 2.672943 2.005839 37 1 0 0.848530 4.141054 1.033720 38 6 0 1.571910 1.043594 0.057296 39 1 0 1.551594 0.493695 1.005173 40 7 0 -6.435185 -3.234133 -0.496144 41 1 0 -7.002548 -3.073712 -1.321150 42 1 0 -6.082742 -4.182150 -0.566968 43 1 0 -7.066015 -3.219494 0.298918 44 1 0 -4.186604 -2.018040 -0.522821 45 1 0 2.162381 1.943815 0.253520 46 6 0 2.332751 0.197849 -0.983427 47 1 0 1.841637 -0.773872 -1.104257 48 1 0 2.285768 0.696831 -1.958316 49 6 0 3.791173 -0.014723 -0.600818 50 6 0 4.771982 0.928839 -1.236661 51 1 0 4.503565 1.973212 -1.040348 52 1 0 5.796328 0.784018 -0.896504 53 1 0 4.761348 0.801613 -2.324330 54 6 0 4.109042 -1.004928 0.248276 55 1 0 3.308839 -1.651411 0.608792 56 6 0 5.458096 -1.352512 0.775543 57 1 0 5.472772 -1.327337 1.866299 58 1 0 6.248813 -0.706475 0.401084 59 17 0 5.915696 -3.043220 0.329962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3577346 0.1043476 0.0871992 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.4492831666 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000034 -0.000027 -0.000033 Rot= 1.000000 0.000008 -0.000000 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98061081 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13560139D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000897143 0.000116450 -0.000103380 2 6 0.001020347 0.000097669 -0.000543300 3 6 0.002031055 0.000250236 -0.000879985 4 6 0.000793640 -0.000424913 -0.000245678 5 6 0.000633577 0.000062124 0.000315536 6 6 0.000780103 0.000180088 0.000180142 7 1 0.000010032 0.000013740 -0.000048080 8 1 0.000029334 -0.000030756 -0.000006485 9 1 -0.000010042 -0.000009763 -0.000029150 10 1 0.000023531 -0.000013347 0.000023813 11 1 0.000032702 0.000031001 -0.000012646 12 1 0.000019272 -0.000018966 -0.000017230 13 6 0.001073121 0.000102341 -0.000248753 14 1 0.000034727 0.000002490 0.000032244 15 1 -0.000081052 -0.000165424 0.000008698 16 1 -0.000040404 0.000092863 0.000016034 17 6 0.000773009 0.000470639 -0.000128930 18 1 0.000063341 -0.000028884 -0.000029131 19 1 0.000082117 0.000035557 0.000011164 20 1 -0.000006202 0.000043953 -0.000021081 21 6 0.000765952 0.000309891 -0.000803177 22 1 0.000248078 -0.000015849 0.000131354 23 1 0.000037341 0.000052210 -0.000036078 24 1 -0.000196134 -0.000364450 0.000064097 25 6 0.000583551 -0.000165107 -0.000328098 26 1 0.000118209 -0.000046667 0.000045758 27 1 0.000017460 -0.000006055 -0.000072551 28 6 0.000565528 0.000819740 0.000000371 29 1 0.000019205 0.000033527 -0.000024791 30 1 0.000002942 0.000019261 -0.000004978 31 6 -0.002499366 -0.002405826 0.001386169 32 1 -0.000043187 -0.000087177 0.000272516 33 6 -0.000460509 0.000567504 0.000431510 34 6 0.000429036 -0.001152692 0.000511013 35 1 -0.000199426 0.000203794 0.000133915 36 1 -0.000458190 0.000763882 -0.000684811 37 1 0.000793130 0.000706336 -0.000385371 38 6 -0.002237580 -0.002549821 0.001168960 39 1 -0.000084147 0.000475720 -0.000643705 40 7 -0.000410018 0.000372250 0.000961009 41 1 -0.000116689 0.000001025 -0.000134648 42 1 0.000197622 -0.000383213 -0.000100070 43 1 0.000382526 0.000071721 -0.000574201 44 1 -0.000018762 -0.000051351 0.000015938 45 1 0.000296869 0.000635524 0.000277570 46 6 -0.001746722 -0.001470354 0.000015307 47 1 0.000530425 0.001226880 0.000245855 48 1 -0.000074658 0.000104976 -0.000020860 49 6 -0.001133387 0.000144208 0.000307104 50 6 -0.001217781 0.000386490 0.000619191 51 1 -0.000111915 0.000109936 0.000048898 52 1 -0.000067697 0.000019321 0.000012117 53 1 -0.000014452 0.000005531 -0.000259423 54 6 -0.001023680 -0.000284329 -0.000022392 55 1 0.000288674 0.000249997 -0.000117126 56 6 -0.000573351 0.000198299 -0.000359365 57 1 -0.000046925 -0.000017458 0.000122189 58 1 -0.000061631 -0.000010712 -0.000018693 59 17 -0.000639691 0.000725941 -0.000454307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549821 RMS 0.000597306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt314 Step number 1 out of a maximum of 20 Point Number: 314 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14918 NET REACTION COORDINATE UP TO THIS POINT = 45.26213 # OF POINTS ALONG THE PATH = 314 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.760275 0.072604 -0.218001 2 6 0 -2.503237 1.011556 -0.372418 3 6 0 -1.218307 0.490315 0.307699 4 6 0 -0.886978 -0.912686 -0.206828 5 6 0 -2.085315 -1.856801 -0.003562 6 6 0 -3.342409 -1.333929 -0.681995 7 1 0 -2.293585 0.967364 -1.451922 8 1 0 -0.662440 -0.871982 -1.277935 9 1 0 -0.004678 -1.309762 0.302513 10 1 0 -1.809995 -2.829656 -0.422994 11 1 0 -2.261284 -2.033713 1.062247 12 1 0 -3.170688 -1.304547 -1.767031 13 6 0 -4.863851 0.567282 -1.168219 14 1 0 -4.485893 0.731276 -2.182627 15 1 0 -5.647055 -0.193346 -1.226152 16 1 0 -5.334832 1.491019 -0.820303 17 6 0 -4.364429 0.024133 1.192173 18 1 0 -4.626261 1.019772 1.561187 19 1 0 -5.286381 -0.561401 1.153241 20 1 0 -3.720224 -0.450136 1.932701 21 6 0 -1.186894 0.534097 1.829976 22 1 0 -0.163326 0.468340 2.206938 23 1 0 -1.653842 1.421629 2.259037 24 1 0 -1.710311 -0.332645 2.232862 25 6 0 -2.766395 2.469892 -0.041907 26 1 0 -3.631870 2.858943 -0.579968 27 1 0 -2.957068 2.625661 1.023580 28 6 0 -1.534508 3.318625 -0.490890 29 1 0 -1.466197 3.268758 -1.580544 30 1 0 -1.666176 4.357369 -0.180588 31 6 0 0.147993 1.476565 -0.350053 32 1 0 -0.053102 1.340282 -1.413527 33 6 0 -0.352603 2.711350 0.144978 34 6 0 0.173128 3.342104 1.369992 35 1 0 -0.612968 3.842262 1.941094 36 1 0 0.755556 2.677539 2.002540 37 1 0 0.852687 4.141465 1.028074 38 6 0 1.566021 1.038863 0.059828 39 1 0 1.548286 0.491896 1.006307 40 7 0 -6.434980 -3.234110 -0.495549 41 1 0 -7.003659 -3.072790 -1.319967 42 1 0 -6.082238 -4.182623 -0.568858 43 1 0 -7.063933 -3.219112 0.298461 44 1 0 -4.184507 -2.017600 -0.521886 45 1 0 2.155503 1.942381 0.256454 46 6 0 2.328423 0.196426 -0.982610 47 1 0 1.840085 -0.771721 -1.102020 48 1 0 2.280042 0.698147 -1.956586 49 6 0 3.787422 -0.014185 -0.600052 50 6 0 4.767647 0.930235 -1.235359 51 1 0 4.498026 1.974633 -1.039211 52 1 0 5.791883 0.785916 -0.894699 53 1 0 4.758169 0.803108 -2.323777 54 6 0 4.106486 -1.005155 0.247862 55 1 0 3.307687 -1.651260 0.608969 56 6 0 5.456046 -1.351870 0.774690 57 1 0 5.470367 -1.327017 1.865855 58 1 0 6.246375 -0.705185 0.400231 59 17 0 5.914964 -3.042292 0.329432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578616 0.1044543 0.0872702 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.1859674117 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000047 0.000084 -0.000021 Rot= 1.000000 0.000014 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98087304 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13564264D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217661 0.000396064 -0.000162538 2 6 0.000658395 -0.000031084 -0.000479433 3 6 0.001957695 0.000076578 -0.000527658 4 6 0.000568861 -0.000499788 -0.000227499 5 6 0.000630272 0.000047550 0.000180924 6 6 0.000569547 -0.000105491 0.000113741 7 1 0.000012254 -0.000009504 -0.000031275 8 1 0.000037577 -0.000027991 -0.000039159 9 1 0.000165213 -0.000026806 0.000049342 10 1 0.000010945 0.000008119 0.000036469 11 1 0.000039749 0.000012949 0.000045107 12 1 0.000049945 0.000008902 0.000034231 13 6 0.000541708 -0.000034185 -0.000035422 14 1 0.000062775 0.000034175 -0.000092577 15 1 0.000181923 0.000177651 -0.000017387 16 1 0.000138800 -0.000205303 -0.000094361 17 6 0.000811940 0.000294068 -0.000255648 18 1 -0.000050494 0.000221112 0.000062012 19 1 -0.000002838 0.000039481 0.000004658 20 1 0.000126888 -0.000022584 0.000048321 21 6 0.000636670 -0.000288747 -0.000454621 22 1 -0.000075290 -0.000001841 -0.000046772 23 1 0.000044250 0.000010969 -0.000047623 24 1 0.000107378 0.000142619 -0.000060547 25 6 0.000740251 -0.000254618 -0.000292273 26 1 0.000022983 -0.000000824 -0.000029257 27 1 0.000028066 -0.000014125 -0.000054453 28 6 0.000612140 0.000839229 -0.000017418 29 1 0.000024353 0.000022753 0.000025924 30 1 -0.000018194 0.000049478 -0.000000100 31 6 -0.002400845 -0.001654671 0.001758873 32 1 0.000007520 0.000065911 -0.000325750 33 6 -0.000328443 -0.000062981 0.000234105 34 6 0.000422354 0.001658494 -0.001252997 35 1 0.000107438 0.000105237 -0.000040524 36 1 0.000518941 -0.000747758 0.000687459 37 1 -0.000405449 -0.000359290 0.000105807 38 6 -0.001343951 -0.000027973 0.000384303 39 1 -0.000070036 -0.000618695 0.000663944 40 7 0.000584824 -0.000108511 -0.000905487 41 1 0.000142706 -0.000012491 0.000091525 42 1 -0.000091548 0.000242578 0.000103863 43 1 -0.000584517 -0.000057144 0.000862165 44 1 0.000073942 0.000055634 0.000002950 45 1 -0.000404275 -0.000526019 -0.000147314 46 6 -0.000660702 0.001245815 0.000468488 47 1 -0.000649709 -0.001401338 -0.000343056 48 1 -0.000036581 -0.000185200 0.000225550 49 6 -0.001157989 0.000017337 0.000220161 50 6 -0.001289709 0.000504662 0.000174457 51 1 -0.000035969 -0.000067735 0.000021787 52 1 -0.000065520 0.000071865 0.000028978 53 1 -0.000058138 0.000050020 0.000194046 54 6 -0.000532104 0.000224830 -0.000193141 55 1 -0.000233112 -0.000200236 0.000052349 56 6 -0.000582528 0.000232503 -0.000114039 57 1 -0.000007073 0.000021108 -0.000137117 58 1 -0.000114003 -0.000061114 0.000031711 59 17 -0.000656950 0.000736356 -0.000487801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400845 RMS 0.000508147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt315 Step number 1 out of a maximum of 20 Point Number: 315 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14872 NET REACTION COORDINATE UP TO THIS POINT = 45.41086 # OF POINTS ALONG THE PATH = 315 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.756251 0.073709 -0.218487 2 6 0 -2.500483 1.010507 -0.373536 3 6 0 -1.211556 0.491282 0.304919 4 6 0 -0.884705 -0.914888 -0.207475 5 6 0 -2.083206 -1.857009 -0.002746 6 6 0 -3.340149 -1.334083 -0.681496 7 1 0 -2.291607 0.967013 -1.453391 8 1 0 -0.660061 -0.875129 -1.278806 9 1 0 -0.001644 -1.312003 0.301565 10 1 0 -1.809598 -2.830954 -0.420663 11 1 0 -2.259254 -2.032562 1.063365 12 1 0 -3.167960 -1.305193 -1.766418 13 6 0 -4.860758 0.567297 -1.168834 14 1 0 -4.482896 0.731487 -2.183744 15 1 0 -5.643615 -0.192560 -1.226793 16 1 0 -5.331221 1.490658 -0.821473 17 6 0 -4.361427 0.025656 1.191613 18 1 0 -4.624154 1.021790 1.560480 19 1 0 -5.283491 -0.559467 1.152615 20 1 0 -3.717097 -0.448251 1.932593 21 6 0 -1.184578 0.533225 1.828333 22 1 0 -0.162272 0.467095 2.208247 23 1 0 -1.651761 1.421283 2.256417 24 1 0 -1.709746 -0.332410 2.229922 25 6 0 -2.763694 2.468890 -0.042894 26 1 0 -3.628637 2.858629 -0.580958 27 1 0 -2.954247 2.624518 1.022387 28 6 0 -1.532400 3.321418 -0.491025 29 1 0 -1.463619 3.270763 -1.580581 30 1 0 -1.666452 4.359602 -0.179992 31 6 0 0.139337 1.470246 -0.344796 32 1 0 -0.053511 1.343101 -1.412480 33 6 0 -0.353724 2.712035 0.146012 34 6 0 0.175375 3.344685 1.368078 35 1 0 -0.608309 3.849878 1.938800 36 1 0 0.756690 2.677341 2.003932 37 1 0 0.855220 4.140943 1.022885 38 6 0 1.560351 1.035465 0.062933 39 1 0 1.545645 0.484892 1.009902 40 7 0 -6.434960 -3.233802 -0.495662 41 1 0 -7.004544 -3.072196 -1.318898 42 1 0 -6.080734 -4.181274 -0.570048 43 1 0 -7.063886 -3.222020 0.301289 44 1 0 -4.182752 -2.016567 -0.521115 45 1 0 2.147865 1.938744 0.257713 46 6 0 2.323886 0.196368 -0.981086 47 1 0 1.836173 -0.776192 -1.106295 48 1 0 2.275444 0.698781 -1.953567 49 6 0 3.783162 -0.013914 -0.599165 50 6 0 4.762773 0.931878 -1.234194 51 1 0 4.492010 1.975860 -1.038114 52 1 0 5.787151 0.789105 -0.893170 53 1 0 4.753960 0.804518 -2.322354 54 6 0 4.103769 -1.005051 0.247761 55 1 0 3.305334 -1.652537 0.608622 56 6 0 5.453783 -1.351214 0.773905 57 1 0 5.469051 -1.325846 1.864670 58 1 0 6.243184 -0.704761 0.398555 59 17 0 5.914066 -3.041496 0.328803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3579442 0.1045694 0.0873445 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.8736563802 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000069 0.000009 -0.000030 Rot= 1.000000 0.000012 -0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98111587 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13720733D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466597 -0.000127394 -0.000137208 2 6 0.001253419 0.000264903 -0.000659860 3 6 0.001504817 -0.000267264 -0.000607589 4 6 0.000830680 -0.000468492 -0.000177933 5 6 0.000529480 -0.000096790 0.000284936 6 6 0.000804932 0.000212262 0.000163595 7 1 0.000037440 -0.000005535 0.000013774 8 1 0.000023886 -0.000028600 0.000010562 9 1 -0.000106094 0.000024519 -0.000068692 10 1 0.000046256 -0.000030148 0.000007483 11 1 0.000034730 0.000021031 0.000006010 12 1 0.000026450 -0.000014739 -0.000020152 13 6 0.001292847 0.000085657 -0.000400835 14 1 -0.000009691 -0.000038195 0.000151974 15 1 -0.000122546 -0.000210918 0.000006489 16 1 -0.000097085 0.000215173 0.000064477 17 6 0.000907644 0.000642897 -0.000065848 18 1 0.000110123 -0.000096778 -0.000058694 19 1 -0.000023377 -0.000060124 -0.000021697 20 1 -0.000032494 0.000057275 -0.000032148 21 6 0.000658100 -0.000076359 -0.000484705 22 1 0.000003694 -0.000002690 -0.000016240 23 1 0.000050965 -0.000009690 -0.000005676 24 1 0.000001072 -0.000022564 0.000006897 25 6 0.000805976 -0.000223660 -0.000268740 26 1 -0.000079865 0.000044181 -0.000104510 27 1 -0.000031796 0.000005020 0.000081813 28 6 0.000541628 0.000614604 -0.000085187 29 1 0.000012011 0.000022064 -0.000009710 30 1 0.000016706 -0.000002256 0.000010846 31 6 -0.001831059 -0.001746497 0.000672543 32 1 -0.000073305 -0.000073256 0.000468054 33 6 -0.000332755 0.000755034 0.000622408 34 6 0.000686179 -0.000146365 0.000309078 35 1 0.000163783 -0.000034720 -0.000206819 36 1 -0.000417153 0.000664036 -0.000555474 37 1 0.000193482 0.000004323 -0.000090372 38 6 -0.001802901 -0.001707254 0.001306480 39 1 -0.000077659 0.000329297 -0.000547646 40 7 -0.000409903 0.000109177 0.001077942 41 1 -0.000130725 0.000007877 -0.000122908 42 1 0.000060043 -0.000077709 -0.000032477 43 1 0.000533128 0.000027265 -0.000771319 44 1 -0.000043062 -0.000042951 0.000036292 45 1 0.000114072 0.000203290 0.000214842 46 6 -0.001712155 -0.001680942 0.000239976 47 1 0.000456605 0.001092117 0.000260968 48 1 -0.000050071 0.000276616 -0.000312700 49 6 -0.000984914 0.000299851 0.000165770 50 6 -0.001331550 0.000387190 0.000348681 51 1 -0.000083177 0.000006290 0.000020382 52 1 -0.000100001 0.000027847 0.000039898 53 1 -0.000069933 0.000055235 0.000040533 54 6 -0.000832426 -0.000178013 0.000014076 55 1 -0.000008670 -0.000010122 -0.000026503 56 6 -0.000735308 0.000057602 -0.000329540 57 1 -0.000032723 0.000004464 0.000106517 58 1 0.000129534 0.000170745 -0.000065738 59 17 -0.000733875 0.000792181 -0.000466375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831059 RMS 0.000511960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt316 Step number 1 out of a maximum of 20 Point Number: 316 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14877 NET REACTION COORDINATE UP TO THIS POINT = 45.55963 # OF POINTS ALONG THE PATH = 316 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.753506 0.073906 -0.219115 2 6 0 -2.495928 1.009952 -0.374966 3 6 0 -1.205425 0.491710 0.302083 4 6 0 -0.882261 -0.917042 -0.208188 5 6 0 -2.081136 -1.857415 -0.001920 6 6 0 -3.337513 -1.333789 -0.681005 7 1 0 -2.288132 0.966679 -1.454893 8 1 0 -0.657545 -0.878482 -1.279615 9 1 0 0.000091 -1.314803 0.300898 10 1 0 -1.809112 -2.832369 -0.418804 11 1 0 -2.257438 -2.031634 1.064388 12 1 0 -3.165570 -1.305901 -1.766062 13 6 0 -4.857062 0.567598 -1.169809 14 1 0 -4.479233 0.731406 -2.184269 15 1 0 -5.639773 -0.193493 -1.227843 16 1 0 -5.328981 1.491082 -0.822377 17 6 0 -4.358423 0.027640 1.190905 18 1 0 -4.620662 1.023928 1.558889 19 1 0 -5.280896 -0.557419 1.151785 20 1 0 -3.715050 -0.446150 1.932511 21 6 0 -1.182100 0.532493 1.826648 22 1 0 -0.160802 0.467056 2.208243 23 1 0 -1.650065 1.420289 2.254697 24 1 0 -1.707702 -0.332164 2.228049 25 6 0 -2.760816 2.468088 -0.043895 26 1 0 -3.625230 2.858012 -0.583657 27 1 0 -2.953043 2.623575 1.021465 28 6 0 -1.530103 3.324054 -0.491064 29 1 0 -1.460965 3.272352 -1.580513 30 1 0 -1.666458 4.361651 -0.179535 31 6 0 0.131508 1.464667 -0.340183 32 1 0 -0.056979 1.342667 -1.408527 33 6 0 -0.354159 2.714072 0.147345 34 6 0 0.177418 3.346200 1.367143 35 1 0 -0.604561 3.854578 1.936251 36 1 0 0.758758 2.681226 2.001587 37 1 0 0.858499 4.140550 1.018769 38 6 0 1.554380 1.030980 0.066348 39 1 0 1.541923 0.481574 1.012082 40 7 0 -6.434747 -3.233927 -0.495032 41 1 0 -7.005112 -3.071913 -1.317917 42 1 0 -6.080541 -4.181207 -0.570756 43 1 0 -7.062330 -3.222083 0.300461 44 1 0 -4.180785 -2.015825 -0.520130 45 1 0 2.142275 1.935041 0.261413 46 6 0 2.318738 0.194523 -0.980085 47 1 0 1.833514 -0.775536 -1.105043 48 1 0 2.269644 0.700718 -1.952094 49 6 0 3.778785 -0.013195 -0.598174 50 6 0 4.757362 0.933548 -1.232834 51 1 0 4.485543 1.977283 -1.037618 52 1 0 5.781643 0.791695 -0.891297 53 1 0 4.748837 0.805659 -2.320798 54 6 0 4.100553 -1.005384 0.247442 55 1 0 3.302842 -1.654403 0.607727 56 6 0 5.451284 -1.350407 0.772881 57 1 0 5.466954 -1.324917 1.863782 58 1 0 6.240424 -0.702556 0.397565 59 17 0 5.912994 -3.040260 0.328136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580350 0.1046945 0.0874263 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.6426097829 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000054 0.000046 -0.000027 Rot= 1.000000 0.000014 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98133859 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13944473D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001302978 0.000406943 -0.000138310 2 6 0.000352148 0.000039687 -0.000511427 3 6 0.001245864 -0.000438583 -0.000176632 4 6 0.000551875 -0.000446525 -0.000140312 5 6 0.000528946 -0.000100258 0.000196366 6 6 0.000435104 -0.000194924 0.000111572 7 1 0.000019247 0.000012856 -0.000094585 8 1 0.000043230 -0.000032422 -0.000018731 9 1 0.000108054 -0.000010131 0.000017581 10 1 0.000017523 0.000019421 0.000032275 11 1 0.000053682 0.000026363 -0.000003705 12 1 0.000043775 -0.000005307 0.000022632 13 6 0.000471140 -0.000062323 -0.000064114 14 1 0.000097231 0.000044684 -0.000121191 15 1 0.000145837 0.000182193 -0.000011661 16 1 0.000132686 -0.000182993 -0.000100008 17 6 0.000623885 0.000318596 -0.000154993 18 1 0.000031126 0.000052472 -0.000008874 19 1 0.000093236 0.000085150 0.000037049 20 1 0.000080582 0.000014166 0.000003790 21 6 0.000563624 0.000094919 -0.000576670 22 1 0.000224570 -0.000015430 0.000112110 23 1 0.000064946 0.000052210 -0.000076896 24 1 -0.000152500 -0.000326539 0.000066406 25 6 0.000629474 -0.000222345 -0.000284165 26 1 0.000156215 -0.000073073 0.000069577 27 1 0.000055046 -0.000022505 -0.000173439 28 6 0.000520248 0.000723712 -0.000023492 29 1 0.000024819 0.000041980 -0.000018382 30 1 -0.000009439 0.000063601 -0.000014084 31 6 -0.001316489 -0.001168536 0.001313484 32 1 -0.000029056 -0.000056495 -0.000183343 33 6 -0.000197895 0.000032991 0.000312115 34 6 0.000445711 0.000918565 -0.000723941 35 1 -0.000031277 0.000195496 0.000103702 36 1 0.000210844 -0.000352196 0.000358040 37 1 0.000039365 0.000021112 -0.000082265 38 6 -0.001159433 -0.000433077 0.000361484 39 1 -0.000156760 -0.000357378 0.000200615 40 7 0.000370161 0.000189756 -0.000520131 41 1 0.000046149 0.000018245 -0.000024485 42 1 0.000087295 -0.000128511 0.000036079 43 1 -0.000450195 -0.000006973 0.000659925 44 1 0.000101748 0.000035380 -0.000024699 45 1 -0.000217490 -0.000214112 0.000010766 46 6 -0.000767389 0.000827490 0.000265195 47 1 -0.000390866 -0.000786496 -0.000188630 48 1 -0.000078953 -0.000274245 0.000400359 49 6 -0.001210881 -0.000107688 0.000236289 50 6 -0.001336899 0.000375887 0.000355628 51 1 -0.000105855 0.000076107 0.000075252 52 1 -0.000067720 0.000058951 0.000025183 53 1 -0.000034570 0.000045970 -0.000058691 54 6 -0.000827186 -0.000049088 -0.000077967 55 1 0.000097420 0.000075162 -0.000070759 56 6 -0.000517372 0.000322577 -0.000270603 57 1 -0.000044491 -0.000000658 0.000027751 58 1 -0.000183837 -0.000109098 0.000028428 59 17 -0.000729233 0.000805268 -0.000502465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336899 RMS 0.000390578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt317 Step number 1 out of a maximum of 20 Point Number: 317 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14917 NET REACTION COORDINATE UP TO THIS POINT = 45.70880 # OF POINTS ALONG THE PATH = 317 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.748919 0.074926 -0.219725 2 6 0 -2.493393 1.008689 -0.376461 3 6 0 -1.199944 0.491346 0.299789 4 6 0 -0.879879 -0.919509 -0.208702 5 6 0 -2.078915 -1.858235 -0.001216 6 6 0 -3.335123 -1.334304 -0.680542 7 1 0 -2.285733 0.966131 -1.456739 8 1 0 -0.655083 -0.881686 -1.280221 9 1 0 0.002551 -1.317466 0.300277 10 1 0 -1.808543 -2.834106 -0.416869 11 1 0 -2.255396 -2.031134 1.065207 12 1 0 -3.162924 -1.307098 -1.765561 13 6 0 -4.853522 0.567533 -1.170713 14 1 0 -4.475560 0.731568 -2.185547 15 1 0 -5.636002 -0.192727 -1.228869 16 1 0 -5.325132 1.490786 -0.823918 17 6 0 -4.355069 0.029287 1.190277 18 1 0 -4.616355 1.025747 1.557885 19 1 0 -5.277889 -0.554695 1.151482 20 1 0 -3.712117 -0.444732 1.932095 21 6 0 -1.179743 0.531280 1.825127 22 1 0 -0.159186 0.464335 2.210285 23 1 0 -1.647181 1.420155 2.251864 24 1 0 -1.708572 -0.333103 2.225303 25 6 0 -2.757444 2.466940 -0.045202 26 1 0 -3.621375 2.857385 -0.584223 27 1 0 -2.949173 2.622187 1.019776 28 6 0 -1.527488 3.326869 -0.491421 29 1 0 -1.457686 3.274694 -1.580890 30 1 0 -1.666243 4.363977 -0.179323 31 6 0 0.124795 1.459483 -0.335216 32 1 0 -0.057929 1.342840 -1.405778 33 6 0 -0.354442 2.715125 0.148705 34 6 0 0.179962 3.349382 1.365706 35 1 0 -0.599838 3.862525 1.934729 36 1 0 0.760733 2.683668 2.002444 37 1 0 0.862041 4.141544 1.013316 38 6 0 1.549286 1.027743 0.069192 39 1 0 1.538411 0.476720 1.014890 40 7 0 -6.434708 -3.233493 -0.494955 41 1 0 -7.006230 -3.070919 -1.316846 42 1 0 -6.078651 -4.180417 -0.572281 43 1 0 -7.061831 -3.224236 0.302848 44 1 0 -4.178884 -2.015177 -0.519680 45 1 0 2.136661 1.931582 0.263501 46 6 0 2.313519 0.194136 -0.978023 47 1 0 1.829147 -0.778233 -1.106270 48 1 0 2.263422 0.700054 -1.948405 49 6 0 3.773533 -0.013278 -0.597243 50 6 0 4.751032 0.935322 -1.231503 51 1 0 4.477427 1.978796 -1.036060 52 1 0 5.775578 0.795280 -0.889743 53 1 0 4.743694 0.807513 -2.319859 54 6 0 4.097160 -1.005510 0.247319 55 1 0 3.300812 -1.654555 0.608398 56 6 0 5.448491 -1.349450 0.771917 57 1 0 5.464438 -1.323940 1.863020 58 1 0 6.236707 -0.701628 0.395860 59 17 0 5.911783 -3.039073 0.327323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580834 0.1048292 0.0875121 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2065.3710760060 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000079 0.000021 -0.000008 Rot= 1.000000 0.000014 -0.000000 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98153486 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14031508D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106554 -0.000305107 -0.000180860 2 6 0.001374813 0.000348016 -0.000617574 3 6 0.000888397 -0.000572117 -0.000077106 4 6 0.000536136 -0.000405614 -0.000115636 5 6 0.000382357 -0.000204440 0.000151032 6 6 0.000730548 0.000160226 0.000087523 7 1 0.000020712 -0.000016632 0.000033130 8 1 0.000046326 -0.000045322 -0.000034278 9 1 0.000067991 -0.000006168 0.000002823 10 1 0.000057115 -0.000026477 0.000012156 11 1 0.000052424 0.000006382 0.000050896 12 1 0.000047664 -0.000010337 -0.000010841 13 6 0.001153872 0.000107329 -0.000345322 14 1 0.000019645 -0.000026923 0.000100560 15 1 -0.000122492 -0.000195520 0.000013937 16 1 -0.000031677 0.000140142 0.000032226 17 6 0.000942172 0.000356501 -0.000221657 18 1 -0.000005865 0.000185656 0.000056522 19 1 -0.000034366 -0.000022407 -0.000046249 20 1 0.000040848 0.000019778 0.000018631 21 6 0.000409045 -0.000504428 -0.000142273 22 1 -0.000164962 0.000008193 -0.000118781 23 1 0.000056293 -0.000016776 -0.000005857 24 1 0.000201891 0.000276920 -0.000075111 25 6 0.000831549 -0.000173319 -0.000245166 26 1 -0.000142767 0.000076822 -0.000153680 27 1 -0.000045314 0.000006562 0.000135268 28 6 0.000479068 0.000386127 -0.000070351 29 1 0.000037386 0.000018770 0.000029934 30 1 0.000001318 -0.000015456 -0.000000140 31 6 -0.000935671 -0.000880911 0.000682615 32 1 -0.000097042 0.000002236 0.000011280 33 6 -0.000245418 0.000483968 0.000341897 34 6 0.000728407 0.000381932 0.000031516 35 1 0.000159200 -0.000001834 -0.000181088 36 1 -0.000242478 0.000333327 -0.000260839 37 1 0.000038801 -0.000142463 -0.000026437 38 6 -0.001266516 -0.000872762 0.001123109 39 1 -0.000102862 -0.000005699 -0.000241000 40 7 -0.000141358 -0.000122888 0.000598413 41 1 -0.000032660 -0.000024740 -0.000021586 42 1 -0.000077085 0.000221218 0.000010714 43 1 0.000307027 -0.000000111 -0.000437867 44 1 -0.000054276 -0.000038068 0.000066876 45 1 -0.000045343 0.000081489 0.000172553 46 6 -0.001252425 -0.001227380 0.000355816 47 1 0.000119405 0.000394832 0.000149506 48 1 -0.000048757 0.000302827 -0.000441841 49 6 -0.000850815 0.000229973 0.000099591 50 6 -0.001329004 0.000380939 0.000188139 51 1 -0.000080835 -0.000072596 0.000024776 52 1 -0.000127297 0.000048327 0.000051091 53 1 -0.000093999 0.000092467 0.000173111 54 6 -0.000548796 0.000055300 -0.000044106 55 1 -0.000262036 -0.000243364 0.000047325 56 6 -0.000674960 0.000124354 -0.000106082 57 1 -0.000011458 0.000021456 -0.000113868 58 1 0.000014243 0.000093602 -0.000018761 59 17 -0.000782675 0.000834194 -0.000498607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374813 RMS 0.000386453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt318 Step number 1 out of a maximum of 20 Point Number: 318 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14992 NET REACTION COORDINATE UP TO THIS POINT = 45.85872 # OF POINTS ALONG THE PATH = 318 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.746450 0.074589 -0.220696 2 6 0 -2.487795 1.007995 -0.377570 3 6 0 -1.195467 0.490401 0.298231 4 6 0 -0.877633 -0.922099 -0.209019 5 6 0 -2.076972 -1.859408 -0.000404 6 6 0 -3.332410 -1.334384 -0.680149 7 1 0 -2.281219 0.965043 -1.457779 8 1 0 -0.652766 -0.885093 -1.280703 9 1 0 0.005118 -1.320200 0.299883 10 1 0 -1.808097 -2.836138 -0.415215 11 1 0 -2.253539 -2.031196 1.066327 12 1 0 -3.160214 -1.308212 -1.765217 13 6 0 -4.849374 0.567843 -1.172092 14 1 0 -4.471221 0.731674 -2.186567 15 1 0 -5.631956 -0.193258 -1.230579 16 1 0 -5.321719 1.491092 -0.825092 17 6 0 -4.351542 0.031473 1.189258 18 1 0 -4.613387 1.028778 1.556031 19 1 0 -5.274977 -0.551831 1.150534 20 1 0 -3.709344 -0.442164 1.931936 21 6 0 -1.177554 0.529668 1.824178 22 1 0 -0.157710 0.464555 2.209102 23 1 0 -1.645739 1.418243 2.250898 24 1 0 -1.704873 -0.333384 2.225226 25 6 0 -2.753965 2.466054 -0.046203 26 1 0 -3.617678 2.856287 -0.587041 27 1 0 -2.947530 2.621185 1.018959 28 6 0 -1.524917 3.329218 -0.491625 29 1 0 -1.454519 3.275687 -1.580924 30 1 0 -1.666230 4.365821 -0.179686 31 6 0 0.119248 1.456191 -0.331284 32 1 0 -0.058052 1.345948 -1.404162 33 6 0 -0.354502 2.717071 0.149720 34 6 0 0.182790 3.351781 1.364439 35 1 0 -0.595114 3.869067 1.931810 36 1 0 0.762491 2.686874 2.001340 37 1 0 0.866655 4.141150 1.009066 38 6 0 1.543948 1.023799 0.073316 39 1 0 1.534409 0.471723 1.017948 40 7 0 -6.434443 -3.233535 -0.494522 41 1 0 -7.006623 -3.071448 -1.316078 42 1 0 -6.078874 -4.179904 -0.572188 43 1 0 -7.060796 -3.223910 0.302438 44 1 0 -4.177045 -2.014616 -0.518664 45 1 0 2.132008 1.927817 0.268421 46 6 0 2.307891 0.192044 -0.977003 47 1 0 1.825025 -0.779224 -1.106177 48 1 0 2.257346 0.701882 -1.947142 49 6 0 3.768446 -0.012877 -0.596262 50 6 0 4.744314 0.937229 -1.230117 51 1 0 4.468794 1.980173 -1.035504 52 1 0 5.768881 0.799184 -0.887621 53 1 0 4.737648 0.808848 -2.318139 54 6 0 4.093277 -1.005830 0.247207 55 1 0 3.297184 -1.657647 0.606982 56 6 0 5.445426 -1.348286 0.770892 57 1 0 5.463223 -1.321976 1.861406 58 1 0 6.232448 -0.699613 0.393699 59 17 0 5.910294 -3.037512 0.326453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581132 0.1049718 0.0876041 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2066.0856253361 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000079 0.000041 -0.000038 Rot= 1.000000 0.000015 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98170769 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14171591D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001464141 0.000534505 -0.000127414 2 6 -0.000334355 -0.000023436 -0.000535411 3 6 0.000857699 -0.000672829 -0.000004807 4 6 0.000660570 -0.000366742 -0.000013227 5 6 0.000403307 -0.000194352 0.000206670 6 6 0.000273140 -0.000312001 0.000078148 7 1 0.000062620 0.000026237 -0.000098919 8 1 0.000028930 -0.000017108 0.000009266 9 1 -0.000091884 0.000040234 -0.000053479 10 1 0.000030582 0.000021240 0.000022709 11 1 0.000050131 0.000023212 -0.000037205 12 1 0.000044297 -0.000011342 0.000010853 13 6 0.000446887 -0.000144969 -0.000209526 14 1 0.000095784 0.000019533 -0.000052835 15 1 0.000095830 0.000161836 -0.000016793 16 1 0.000072870 -0.000067824 -0.000071690 17 6 0.000428831 0.000502844 -0.000017571 18 1 0.000157652 -0.000155294 -0.000104323 19 1 0.000015700 -0.000022735 0.000057503 20 1 0.000057399 0.000030117 -0.000026477 21 6 0.000447110 0.000263743 -0.000481605 22 1 0.000319912 -0.000026016 0.000167074 23 1 0.000054189 0.000055270 -0.000074558 24 1 -0.000260488 -0.000511401 0.000129790 25 6 0.000540053 -0.000222661 -0.000239180 26 1 0.000180044 -0.000100573 0.000079396 27 1 0.000062340 -0.000023436 -0.000205233 28 6 0.000391599 0.000444209 -0.000135469 29 1 0.000008978 0.000053544 -0.000012555 30 1 0.000019441 0.000083591 0.000009982 31 6 -0.000456779 -0.000759854 0.000421846 32 1 -0.000105283 -0.000196179 0.000355770 33 6 0.000096131 0.000295047 0.000540828 34 6 0.000464119 0.000790512 -0.000387950 35 1 0.000086682 0.000098049 -0.000000610 36 1 0.000008012 -0.000090497 0.000146245 37 1 0.000037953 -0.000081783 -0.000054089 38 6 -0.000655000 -0.000319158 0.000430520 39 1 -0.000193084 -0.000149460 -0.000148504 40 7 0.000116681 0.000354198 -0.000228962 41 1 0.000019830 0.000041350 -0.000050222 42 1 0.000171448 -0.000314169 0.000026953 43 1 -0.000248867 -0.000000672 0.000402792 44 1 0.000124176 0.000028137 -0.000038426 45 1 -0.000180504 -0.000322054 0.000056064 46 6 -0.000735168 0.000557967 0.000171992 47 1 -0.000253126 -0.000411434 -0.000046273 48 1 -0.000087067 -0.000290777 0.000435145 49 6 -0.001077410 -0.000174021 0.000109440 50 6 -0.001225009 0.000379212 0.000318618 51 1 -0.000113655 0.000030814 0.000065160 52 1 -0.000117521 0.000063912 0.000032988 53 1 -0.000072830 0.000070945 -0.000004844 54 6 -0.000932006 -0.000259668 0.000047773 55 1 0.000261995 0.000206181 -0.000129924 56 6 -0.000643479 0.000152268 -0.000435779 57 1 -0.000080348 -0.000013068 0.000251365 58 1 0.000004823 0.000070090 -0.000048766 59 17 -0.000798022 0.000856714 -0.000492262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464141 RMS 0.000332936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt319 Step number 1 out of a maximum of 20 Point Number: 319 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14991 NET REACTION COORDINATE UP TO THIS POINT = 46.00863 # OF POINTS ALONG THE PATH = 319 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.741354 0.075885 -0.221499 2 6 0 -2.486883 1.006292 -0.379304 3 6 0 -1.191246 0.488933 0.296689 4 6 0 -0.875099 -0.924589 -0.209217 5 6 0 -2.074898 -1.860677 0.000218 6 6 0 -3.330118 -1.335193 -0.679793 7 1 0 -2.278355 0.964007 -1.459573 8 1 0 -0.650099 -0.888363 -1.280908 9 1 0 0.006500 -1.323371 0.299930 10 1 0 -1.807234 -2.838136 -0.413535 11 1 0 -2.251584 -2.031406 1.066974 12 1 0 -3.157419 -1.309883 -1.764791 13 6 0 -4.845398 0.567708 -1.173599 14 1 0 -4.466311 0.731351 -2.187911 15 1 0 -5.627827 -0.192624 -1.232645 16 1 0 -5.317868 1.491018 -0.827538 17 6 0 -4.348208 0.033357 1.188554 18 1 0 -4.607811 1.030634 1.554377 19 1 0 -5.272022 -0.549577 1.150658 20 1 0 -3.705847 -0.440301 1.931191 21 6 0 -1.175540 0.528115 1.823135 22 1 0 -0.156081 0.461831 2.210951 23 1 0 -1.643343 1.417544 2.248575 24 1 0 -1.705353 -0.335260 2.223433 25 6 0 -2.750483 2.464607 -0.047727 26 1 0 -3.613478 2.855639 -0.587932 27 1 0 -2.943509 2.619436 1.016981 28 6 0 -1.521881 3.331130 -0.492073 29 1 0 -1.450639 3.277672 -1.581383 30 1 0 -1.665362 4.367445 -0.179585 31 6 0 0.115085 1.452733 -0.327111 32 1 0 -0.061444 1.341519 -1.398295 33 6 0 -0.353303 2.718688 0.151320 34 6 0 0.185877 3.355527 1.363304 35 1 0 -0.590324 3.876458 1.929670 36 1 0 0.764863 2.691132 2.002293 37 1 0 0.870560 4.142645 1.004719 38 6 0 1.540130 1.021186 0.076100 39 1 0 1.530317 0.468603 1.020286 40 7 0 -6.434391 -3.233176 -0.494226 41 1 0 -7.006888 -3.070201 -1.315153 42 1 0 -6.077081 -4.179449 -0.573331 43 1 0 -7.060215 -3.225693 0.304123 44 1 0 -4.175239 -2.014207 -0.518101 45 1 0 2.129430 1.923275 0.271102 46 6 0 2.302383 0.191369 -0.974416 47 1 0 1.820136 -0.781047 -1.105144 48 1 0 2.249772 0.700733 -1.942981 49 6 0 3.762755 -0.013320 -0.595422 50 6 0 4.736823 0.939435 -1.228656 51 1 0 4.458874 1.981880 -1.033899 52 1 0 5.761578 0.803598 -0.886143 53 1 0 4.730296 0.811074 -2.316585 54 6 0 4.089433 -1.006355 0.246964 55 1 0 3.295064 -1.658045 0.607516 56 6 0 5.442141 -1.347358 0.769697 57 1 0 5.459255 -1.321328 1.861102 58 1 0 6.228583 -0.697217 0.392437 59 17 0 5.908745 -3.035946 0.325432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581317 0.1051184 0.0876971 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2066.8283547513 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000069 -0.000008 0.000026 Rot= 1.000000 0.000015 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98185649 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14143180D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594609 -0.000744910 -0.000155161 2 6 0.002163500 0.000501659 -0.000510530 3 6 0.000196824 -0.000518527 0.000346879 4 6 0.000190721 -0.000301861 -0.000088429 5 6 0.000308701 -0.000233434 0.000094531 6 6 0.000671808 0.000134008 0.000103702 7 1 -0.000071654 -0.000005870 0.000051766 8 1 0.000053066 -0.000032952 -0.000031849 9 1 0.000250882 -0.000037581 0.000090077 10 1 0.000054774 -0.000010166 -0.000004952 11 1 0.000041931 0.000011316 0.000047792 12 1 0.000018516 -0.000014458 -0.000023992 13 6 0.000935523 0.000076650 -0.000262878 14 1 0.000032947 0.000012922 -0.000011600 15 1 -0.000097403 -0.000167598 0.000042290 16 1 0.000022841 0.000075143 -0.000016219 17 6 0.000903273 0.000039832 -0.000290218 18 1 -0.000098231 0.000320793 0.000130672 19 1 0.000098984 0.000089685 -0.000052650 20 1 -0.000031979 0.000039687 -0.000020750 21 6 0.000266293 -0.000572915 -0.000048492 22 1 -0.000113303 0.000013580 -0.000077930 23 1 0.000020259 0.000029466 0.000002324 24 1 0.000166241 0.000232299 -0.000045140 25 6 0.000713177 -0.000005675 -0.000283341 26 1 -0.000156422 0.000090134 -0.000120052 27 1 -0.000066418 0.000024627 0.000154358 28 6 0.000291835 0.000279100 0.000005947 29 1 0.000053244 0.000000320 0.000035256 30 1 -0.000027256 -0.000071594 -0.000037993 31 6 -0.000234790 -0.000338177 0.001382392 32 1 -0.000069609 0.000157101 -0.000920079 33 6 -0.000257825 -0.000014939 -0.000081026 34 6 0.000697537 0.000422068 -0.000039967 35 1 0.000025754 0.000107904 -0.000047861 36 1 -0.000135809 0.000123117 -0.000091963 37 1 0.000129507 -0.000037893 -0.000070257 38 6 -0.000943195 -0.000608986 0.000887287 39 1 -0.000088471 -0.000187414 -0.000097107 40 7 0.000132152 -0.000146856 0.000437025 41 1 -0.000111706 0.000010818 -0.000125479 42 1 -0.000065357 0.000208676 0.000020442 43 1 0.000108013 0.000007931 -0.000182985 44 1 -0.000049311 0.000001466 0.000045056 45 1 -0.000019752 0.000276434 0.000204761 46 6 -0.000902962 -0.001002663 0.000233106 47 1 -0.000034785 0.000115734 0.000137303 48 1 0.000012315 0.000218121 -0.000440588 49 6 -0.000711158 0.000180382 0.000048223 50 6 -0.001326570 0.000304607 0.000355025 51 1 -0.000099193 -0.000083725 0.000063960 52 1 -0.000054349 0.000060020 0.000048049 53 1 -0.000036646 0.000102701 -0.000078389 54 6 -0.000478660 0.000077890 -0.000106087 55 1 -0.000270151 -0.000264267 0.000042709 56 6 -0.000437302 0.000362034 0.000101387 57 1 0.000015102 0.000012690 -0.000314601 58 1 -0.000212715 -0.000146077 0.000096623 59 17 -0.000778130 0.000827624 -0.000530379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163500 RMS 0.000370962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt320 Step number 1 out of a maximum of 20 Point Number: 320 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14953 NET REACTION COORDINATE UP TO THIS POINT = 46.15816 # OF POINTS ALONG THE PATH = 320 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.740197 0.074227 -0.222702 2 6 0 -2.479526 1.006305 -0.380221 3 6 0 -1.188703 0.487739 0.296462 4 6 0 -0.873438 -0.926817 -0.209014 5 6 0 -2.073021 -1.862224 0.000896 6 6 0 -3.327555 -1.335774 -0.679506 7 1 0 -2.273474 0.962845 -1.460494 8 1 0 -0.647706 -0.891035 -1.280604 9 1 0 0.009133 -1.325420 0.300168 10 1 0 -1.806283 -2.840253 -0.412350 11 1 0 -2.249751 -2.032115 1.067879 12 1 0 -3.154938 -1.311620 -1.764599 13 6 0 -4.841493 0.567533 -1.175376 14 1 0 -4.461896 0.731100 -2.189596 15 1 0 -5.624288 -0.193101 -1.234826 16 1 0 -5.313875 1.491048 -0.829537 17 6 0 -4.344641 0.035222 1.187379 18 1 0 -4.603377 1.033656 1.552437 19 1 0 -5.269396 -0.545518 1.150162 20 1 0 -3.703514 -0.438649 1.930427 21 6 0 -1.173890 0.526175 1.823081 22 1 0 -0.154610 0.460457 2.211040 23 1 0 -1.641391 1.416219 2.248032 24 1 0 -1.703562 -0.336209 2.224154 25 6 0 -2.746862 2.464260 -0.048875 26 1 0 -3.609988 2.854409 -0.590480 27 1 0 -2.941268 2.618921 1.016013 28 6 0 -1.519517 3.333317 -0.492514 29 1 0 -1.447065 3.278722 -1.581693 30 1 0 -1.664916 4.369213 -0.180497 31 6 0 0.112107 1.450959 -0.323629 32 1 0 -0.057160 1.349023 -1.400337 33 6 0 -0.353293 2.719596 0.151975 34 6 0 0.189000 3.358289 1.361983 35 1 0 -0.584985 3.884746 1.927382 36 1 0 0.766411 2.694094 2.002349 37 1 0 0.876346 4.142423 0.999344 38 6 0 1.536125 1.017645 0.080263 39 1 0 1.526474 0.462283 1.023262 40 7 0 -6.434094 -3.232798 -0.493762 41 1 0 -7.008506 -3.070718 -1.314259 42 1 0 -6.075928 -4.178433 -0.573089 43 1 0 -7.059235 -3.225518 0.304774 44 1 0 -4.173472 -2.014055 -0.517806 45 1 0 2.126286 1.920043 0.277252 46 6 0 2.297040 0.189077 -0.973506 47 1 0 1.815158 -0.782500 -1.105066 48 1 0 2.243779 0.700969 -1.941632 49 6 0 3.757599 -0.013461 -0.594791 50 6 0 4.729231 0.941699 -1.227143 51 1 0 4.446905 1.983381 -1.032301 52 1 0 5.754447 0.809876 -0.883626 53 1 0 4.724546 0.813547 -2.315634 54 6 0 4.085351 -1.006865 0.246770 55 1 0 3.291276 -1.660888 0.606130 56 6 0 5.438792 -1.345947 0.769026 57 1 0 5.457738 -1.319209 1.859553 58 1 0 6.223487 -0.695764 0.390311 59 17 0 5.907128 -3.034281 0.324331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581102 0.1052620 0.0877894 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2067.4006834311 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000098 0.000066 -0.000036 Rot= 1.000000 0.000014 0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98198534 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14253288D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002021324 0.001011173 -0.000171456 2 6 -0.001548246 -0.000436221 -0.000417341 3 6 0.001046254 -0.000753444 -0.000052528 4 6 0.000689956 -0.000294227 0.000139683 5 6 0.000264755 -0.000209836 0.000182100 6 6 0.000222276 -0.000396439 -0.000063447 7 1 0.000135418 0.000032549 -0.000066552 8 1 -0.000017311 0.000031168 -0.000036604 9 1 -0.000188611 0.000104486 -0.000055344 10 1 0.000019027 0.000057367 0.000012471 11 1 0.000021870 -0.000000976 -0.000018271 12 1 0.000039094 0.000019196 0.000022704 13 6 0.000429522 -0.000172256 -0.000424081 14 1 0.000047977 -0.000032670 0.000064921 15 1 0.000009989 0.000117568 -0.000026908 16 1 0.000021449 0.000009012 -0.000018759 17 6 0.000376108 0.000406040 -0.000135347 18 1 0.000061813 -0.000004038 -0.000037623 19 1 -0.000185231 -0.000120992 0.000066109 20 1 0.000124646 -0.000049349 0.000054022 21 6 0.000298637 -0.000022997 -0.000020920 22 1 -0.000057306 -0.000000509 -0.000038354 23 1 0.000037796 -0.000036196 -0.000001080 24 1 -0.000006293 -0.000056259 -0.000007106 25 6 0.000558286 -0.000267490 -0.000260899 26 1 0.000086942 -0.000097457 0.000044584 27 1 0.000004128 -0.000000743 -0.000123957 28 6 0.000461828 0.000125667 -0.000177602 29 1 -0.000039545 0.000035907 0.000021966 30 1 0.000048510 0.000064555 0.000030395 31 6 -0.000053419 -0.000478264 -0.000750261 32 1 -0.000130049 -0.000336167 0.001214244 33 6 0.000310796 0.000842473 0.000839428 34 6 0.000435799 0.000876025 -0.000233254 35 1 0.000284482 -0.000095527 -0.000228517 36 1 -0.000106119 0.000073758 -0.000017415 37 1 -0.000154505 -0.000397905 0.000090335 38 6 -0.000267085 -0.000173790 0.000670338 39 1 -0.000136853 0.000021275 -0.000376816 40 7 -0.000181970 0.000211332 -0.000169816 41 1 0.000236229 -0.000077533 0.000229894 42 1 -0.000000367 -0.000019965 0.000015342 43 1 0.000012200 -0.000027339 0.000073274 44 1 0.000050836 -0.000086808 0.000004427 45 1 -0.000197899 -0.000432939 0.000054406 46 6 -0.000640077 0.000176581 0.000337275 47 1 -0.000183769 -0.000302897 0.000083594 48 1 -0.000028977 -0.000049907 0.000020167 49 6 -0.000857114 -0.000234277 -0.000017324 50 6 -0.001089690 0.000643516 0.000150262 51 1 0.000030837 -0.000289007 -0.000036746 52 1 -0.000219041 0.000059246 0.000029240 53 1 -0.000084010 0.000128962 0.000262674 54 6 -0.000707455 -0.000192833 0.000042735 55 1 0.000145171 0.000073934 -0.000086794 56 6 -0.000738256 -0.000018483 -0.000374880 57 1 -0.000044528 -0.000028185 0.000225744 58 1 0.000138729 0.000175127 -0.000072084 59 17 -0.000808956 0.000897011 -0.000464250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021324 RMS 0.000376545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt321 Step number 1 out of a maximum of 20 Point Number: 321 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14835 NET REACTION COORDINATE UP TO THIS POINT = 46.30651 # OF POINTS ALONG THE PATH = 321 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.734402 0.076446 -0.223744 2 6 0 -2.480863 1.003838 -0.381466 3 6 0 -1.185287 0.485563 0.295994 4 6 0 -0.870861 -0.929059 -0.208628 5 6 0 -2.071281 -1.863574 0.001660 6 6 0 -3.325360 -1.336581 -0.679335 7 1 0 -2.269869 0.961235 -1.461385 8 1 0 -0.645681 -0.893527 -1.280576 9 1 0 0.011011 -1.327920 0.300780 10 1 0 -1.805131 -2.841966 -0.411007 11 1 0 -2.248204 -2.033200 1.068631 12 1 0 -3.151797 -1.313314 -1.764236 13 6 0 -4.837332 0.567538 -1.177571 14 1 0 -4.455952 0.730301 -2.191040 15 1 0 -5.619938 -0.192586 -1.237974 16 1 0 -5.309886 1.491203 -0.832981 17 6 0 -4.341541 0.037311 1.186344 18 1 0 -4.599628 1.036359 1.550833 19 1 0 -5.266823 -0.543019 1.149568 20 1 0 -3.699959 -0.436185 1.929739 21 6 0 -1.172372 0.524595 1.822909 22 1 0 -0.153574 0.461345 2.210226 23 1 0 -1.641323 1.413508 2.248067 24 1 0 -1.699326 -0.338121 2.224391 25 6 0 -2.744071 2.462478 -0.050368 26 1 0 -3.606250 2.853316 -0.592505 27 1 0 -2.939439 2.617481 1.014205 28 6 0 -1.516600 3.333879 -0.492858 29 1 0 -1.443280 3.278885 -1.581912 30 1 0 -1.664426 4.369690 -0.181337 31 6 0 0.110009 1.449449 -0.320342 32 1 0 -0.061062 1.343775 -1.392932 33 6 0 -0.351195 2.722204 0.153477 34 6 0 0.192333 3.361760 1.360878 35 1 0 -0.580148 3.892126 1.923212 36 1 0 0.767472 2.697672 2.003290 37 1 0 0.882206 4.141993 0.996817 38 6 0 1.533246 1.014937 0.083564 39 1 0 1.522527 0.458351 1.025406 40 7 0 -6.434036 -3.232650 -0.493416 41 1 0 -7.007421 -3.071080 -1.313451 42 1 0 -6.076172 -4.177978 -0.572566 43 1 0 -7.058918 -3.225366 0.304997 44 1 0 -4.171746 -2.014180 -0.516663 45 1 0 2.125412 1.914738 0.281721 46 6 0 2.291861 0.187663 -0.971683 47 1 0 1.810131 -0.784222 -1.104154 48 1 0 2.237073 0.701372 -1.939239 49 6 0 3.752313 -0.014171 -0.594331 50 6 0 4.721616 0.944411 -1.225487 51 1 0 4.435738 1.984688 -1.031128 52 1 0 5.746554 0.816048 -0.880902 53 1 0 4.717233 0.816592 -2.313382 54 6 0 4.081501 -1.007697 0.246327 55 1 0 3.288440 -1.663405 0.604732 56 6 0 5.435477 -1.345020 0.767702 57 1 0 5.454966 -1.318001 1.858623 58 1 0 6.218775 -0.693409 0.387933 59 17 0 5.905411 -3.032549 0.323295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581230 0.1054038 0.0878808 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2068.0975360536 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000061 -0.000023 0.000017 Rot= 1.000000 0.000014 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98210109 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14122562D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001265824 -0.001234965 -0.000089506 2 6 0.002914810 0.000697448 -0.000463608 3 6 -0.000363106 -0.000098094 0.000267765 4 6 0.000277985 -0.000247692 0.000000582 5 6 0.000388191 -0.000248553 0.000105856 6 6 0.000535109 0.000057171 0.000202332 7 1 -0.000197856 0.000025342 0.000084095 8 1 0.000031576 -0.000023745 0.000083222 9 1 0.000017970 -0.000009398 -0.000010239 10 1 0.000020984 0.000021441 -0.000013883 11 1 0.000013796 0.000045696 0.000004555 12 1 -0.000035789 -0.000014353 -0.000035668 13 6 0.000909547 -0.000077251 -0.000252766 14 1 0.000004586 0.000046715 -0.000114068 15 1 -0.000070919 -0.000132455 0.000092361 16 1 -0.000043253 0.000145067 0.000001176 17 6 0.000702187 0.000519257 -0.000135415 18 1 0.000055981 -0.000135818 -0.000036084 19 1 0.000038223 -0.000041302 -0.000057363 20 1 -0.000087551 0.000034465 -0.000033759 21 6 0.000304909 0.000119033 -0.000449749 22 1 0.000440086 -0.000021937 0.000270311 23 1 -0.000064404 0.000164442 -0.000053072 24 1 -0.000331785 -0.000528813 0.000200061 25 6 0.000421736 0.000111780 -0.000186411 26 1 -0.000055537 0.000078468 -0.000017680 27 1 0.000005162 0.000001775 -0.000067680 28 6 0.000072096 0.000229929 -0.000064029 29 1 0.000018127 -0.000014487 -0.000006758 30 1 -0.000032822 -0.000019392 -0.000014518 31 6 -0.000032728 -0.000253783 0.001614944 32 1 -0.000084429 0.000024270 -0.001109305 33 6 -0.000105672 -0.000543293 -0.000112091 34 6 0.000617406 0.000566977 -0.000025088 35 1 -0.000009837 0.000162690 0.000097680 36 1 -0.000102115 0.000005589 0.000027012 37 1 0.000137622 -0.000017020 -0.000078550 38 6 -0.000482427 -0.000417103 0.000477202 39 1 -0.000089088 -0.000118021 -0.000214828 40 7 0.000330406 0.000262873 0.000374716 41 1 -0.000308090 0.000143647 -0.000464425 42 1 0.000188885 -0.000342956 0.000020949 43 1 -0.000139086 0.000021638 0.000217954 44 1 0.000038337 0.000158627 -0.000026893 45 1 -0.000022418 0.000088405 0.000140189 46 6 -0.000621547 -0.000061687 -0.000109963 47 1 -0.000096781 -0.000078323 0.000109894 48 1 0.000030328 -0.000231759 0.000206597 49 6 -0.000704943 -0.000007319 -0.000052672 50 6 -0.001255897 0.000309126 0.000434630 51 1 -0.000068176 0.000004950 0.000091493 52 1 0.000013555 0.000023477 0.000024286 53 1 0.000032811 0.000054372 -0.000142654 54 6 -0.000722653 -0.000246806 -0.000036224 55 1 0.000133261 0.000060580 -0.000062786 56 6 -0.000622669 0.000135754 -0.000090194 57 1 -0.000009810 -0.000002238 -0.000038943 58 1 0.000085812 0.000057753 0.000023756 59 17 -0.000754265 0.000789804 -0.000506745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914810 RMS 0.000401136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt322 Step number 1 out of a maximum of 20 Point Number: 322 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14681 NET REACTION COORDINATE UP TO THIS POINT = 46.45332 # OF POINTS ALONG THE PATH = 322 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.734776 0.073497 -0.224930 2 6 0 -2.472606 1.004818 -0.382851 3 6 0 -1.183459 0.485243 0.295838 4 6 0 -0.869508 -0.930640 -0.208090 5 6 0 -2.069359 -1.865013 0.002223 6 6 0 -3.323114 -1.337602 -0.678964 7 1 0 -2.265776 0.960516 -1.462866 8 1 0 -0.642816 -0.895942 -1.279495 9 1 0 0.011518 -1.330136 0.301911 10 1 0 -1.803894 -2.843755 -0.410047 11 1 0 -2.246518 -2.033899 1.069248 12 1 0 -3.150099 -1.315585 -1.764097 13 6 0 -4.833658 0.566699 -1.179693 14 1 0 -4.451535 0.729143 -2.193202 15 1 0 -5.616864 -0.193489 -1.240428 16 1 0 -5.306278 1.491190 -0.836038 17 6 0 -4.338990 0.038888 1.185252 18 1 0 -4.594471 1.038538 1.547449 19 1 0 -5.265083 -0.540989 1.150049 20 1 0 -3.697537 -0.434258 1.928795 21 6 0 -1.171136 0.523264 1.823065 22 1 0 -0.152131 0.459254 2.213588 23 1 0 -1.640032 1.413120 2.247056 24 1 0 -1.700632 -0.340215 2.224231 25 6 0 -2.740621 2.462605 -0.051740 26 1 0 -3.602924 2.852656 -0.594221 27 1 0 -2.935696 2.616878 1.012518 28 6 0 -1.514240 3.335489 -0.493430 29 1 0 -1.439365 3.279609 -1.582389 30 1 0 -1.662586 4.371267 -0.182265 31 6 0 0.107945 1.447046 -0.316674 32 1 0 -0.060289 1.342455 -1.391726 33 6 0 -0.350612 2.721726 0.154665 34 6 0 0.195843 3.365392 1.359886 35 1 0 -0.574140 3.902081 1.921599 36 1 0 0.768918 2.701355 2.004995 37 1 0 0.889021 4.142216 0.991782 38 6 0 1.530716 1.012447 0.086455 39 1 0 1.518856 0.453811 1.027037 40 7 0 -6.433650 -3.231925 -0.492881 41 1 0 -7.009233 -3.070138 -1.312796 42 1 0 -6.073956 -4.177311 -0.573178 43 1 0 -7.057804 -3.225772 0.307100 44 1 0 -4.170093 -2.014257 -0.516461 45 1 0 2.124673 1.910769 0.286590 46 6 0 2.287138 0.186307 -0.969801 47 1 0 1.805550 -0.785965 -1.102297 48 1 0 2.230194 0.698859 -1.935855 49 6 0 3.747357 -0.014821 -0.594026 50 6 0 4.713669 0.947188 -1.223743 51 1 0 4.421798 1.986369 -1.029336 52 1 0 5.739016 0.824025 -0.877970 53 1 0 4.710626 0.819242 -2.311790 54 6 0 4.077825 -1.008581 0.245685 55 1 0 3.286076 -1.665372 0.603747 56 6 0 5.432052 -1.344133 0.766858 57 1 0 5.450947 -1.317385 1.858026 58 1 0 6.215065 -0.690125 0.387951 59 17 0 5.903817 -3.030888 0.321972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580909 0.1055409 0.0879677 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2068.6322611836 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000064 0.000020 0.000029 Rot= 1.000000 0.000017 0.000005 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98219691 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14156400D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002498921 0.001401096 -0.000212085 2 6 -0.002228533 -0.000946944 -0.000086557 3 6 0.000980975 -0.000835147 0.000540288 4 6 0.000259720 -0.000194578 0.000169806 5 6 0.000125470 -0.000082349 0.000129627 6 6 0.000156312 -0.000449206 -0.000118903 7 1 0.000132576 0.000037134 -0.000090411 8 1 -0.000017427 0.000046589 -0.000099853 9 1 0.000140329 0.000079348 0.000091511 10 1 0.000030648 0.000048056 -0.000013564 11 1 0.000007835 0.000001696 0.000018435 12 1 0.000013989 0.000038882 0.000051530 13 6 0.000164701 -0.000122731 -0.000521926 14 1 0.000002752 -0.000052346 0.000072326 15 1 -0.000007181 0.000165034 -0.000020135 16 1 0.000078178 -0.000134789 -0.000022638 17 6 0.000295378 -0.000285391 -0.000263578 18 1 -0.000173715 0.000272570 0.000134679 19 1 0.000116387 0.000159780 0.000098941 20 1 -0.000051839 -0.000003047 -0.000037344 21 6 0.000068774 -0.000548350 0.000384450 22 1 -0.000392892 0.000016488 -0.000254144 23 1 -0.000007883 -0.000019308 0.000019695 24 1 0.000278197 0.000455205 -0.000157799 25 6 0.000717932 -0.000295696 -0.000463237 26 1 -0.000069997 -0.000043719 -0.000020706 27 1 -0.000124809 0.000043982 0.000192570 28 6 0.000641704 0.000031530 -0.000008161 29 1 -0.000042491 0.000013824 0.000027936 30 1 0.000034914 -0.000015432 0.000015066 31 6 0.000368199 -0.000182106 0.000139732 32 1 -0.000011283 0.000197785 0.000032572 33 6 0.000107435 0.001051042 0.000247104 34 6 0.000518480 0.000584068 -0.000059759 35 1 0.000342485 -0.000242899 -0.000357241 36 1 -0.000218368 0.000219427 -0.000136501 37 1 -0.000231520 -0.000518824 0.000069004 38 6 -0.000413086 -0.000406048 0.000923845 39 1 0.000014332 -0.000078024 -0.000181705 40 7 -0.000318926 -0.000043583 0.000058084 41 1 0.000274428 -0.000108393 0.000373968 42 1 -0.000150730 0.000289119 0.000051867 43 1 0.000267468 -0.000046747 -0.000334900 44 1 0.000022908 -0.000143787 -0.000010347 45 1 -0.000154357 0.000073845 0.000095884 46 6 -0.000696821 -0.001033519 0.000432586 47 1 -0.000016614 0.000071104 0.000213689 48 1 0.000077220 0.000373519 -0.000783299 49 6 -0.000596922 -0.000045966 0.000046456 50 6 -0.001177736 0.000635550 0.000392817 51 1 0.000116507 -0.000281295 -0.000026530 52 1 -0.000093523 0.000003482 -0.000001949 53 1 0.000081473 0.000116775 -0.000046026 54 6 -0.000496801 -0.000077999 -0.000138181 55 1 -0.000080564 -0.000103167 -0.000012539 56 6 -0.000155406 0.000518262 -0.000024099 57 1 0.000019041 -0.000040227 -0.000170664 58 1 -0.000336069 -0.000374618 0.000165907 59 17 -0.000690177 0.000811043 -0.000515594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498921 RMS 0.000422510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt323 Step number 1 out of a maximum of 20 Point Number: 323 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14629 NET REACTION COORDINATE UP TO THIS POINT = 46.59961 # OF POINTS ALONG THE PATH = 323 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.728206 0.076402 -0.226160 2 6 0 -2.475438 1.001765 -0.383030 3 6 0 -1.181178 0.482766 0.297242 4 6 0 -0.867219 -0.932285 -0.206905 5 6 0 -2.067663 -1.865973 0.003003 6 6 0 -3.320898 -1.338328 -0.678950 7 1 0 -2.262259 0.958622 -1.462713 8 1 0 -0.640348 -0.897066 -1.278417 9 1 0 0.014429 -1.331169 0.303478 10 1 0 -1.801745 -2.844850 -0.408929 11 1 0 -2.244766 -2.034660 1.070127 12 1 0 -3.146649 -1.317258 -1.763770 13 6 0 -4.829956 0.566346 -1.182423 14 1 0 -4.445944 0.727374 -2.195308 15 1 0 -5.612948 -0.193102 -1.243450 16 1 0 -5.302025 1.491111 -0.840669 17 6 0 -4.335905 0.040597 1.183781 18 1 0 -4.590570 1.041055 1.546739 19 1 0 -5.262604 -0.536438 1.148524 20 1 0 -3.696094 -0.433338 1.927609 21 6 0 -1.170722 0.521847 1.824054 22 1 0 -0.152276 0.459235 2.214331 23 1 0 -1.640563 1.411906 2.246593 24 1 0 -1.698560 -0.341141 2.225907 25 6 0 -2.738220 2.461003 -0.053353 26 1 0 -3.599419 2.851644 -0.597853 27 1 0 -2.936183 2.616644 1.011014 28 6 0 -1.511618 3.336101 -0.493765 29 1 0 -1.436050 3.280316 -1.582653 30 1 0 -1.662273 4.371583 -0.182567 31 6 0 0.107814 1.447193 -0.314277 32 1 0 -0.055472 1.351540 -1.392707 33 6 0 -0.348935 2.724592 0.154865 34 6 0 0.198583 3.367098 1.358550 35 1 0 -0.569300 3.907582 1.917038 36 1 0 0.769472 2.704402 2.005383 37 1 0 0.894076 4.139737 0.988010 38 6 0 1.528256 1.008578 0.090614 39 1 0 1.515833 0.445999 1.029167 40 7 0 -6.433677 -3.231477 -0.492007 41 1 0 -7.008883 -3.070543 -1.311381 42 1 0 -6.072981 -4.175960 -0.571702 43 1 0 -7.057191 -3.225552 0.307071 44 1 0 -4.168161 -2.014082 -0.516077 45 1 0 2.123310 1.905975 0.293783 46 6 0 2.282391 0.183340 -0.969606 47 1 0 1.800756 -0.787417 -1.101606 48 1 0 2.224757 0.699497 -1.936053 49 6 0 3.742849 -0.015467 -0.594095 50 6 0 4.706532 0.950513 -1.221622 51 1 0 4.408987 1.988027 -1.026602 52 1 0 5.731686 0.832188 -0.873666 53 1 0 4.706284 0.824453 -2.310542 54 6 0 4.074166 -1.009757 0.244651 55 1 0 3.282929 -1.668783 0.600764 56 6 0 5.428939 -1.342818 0.766469 57 1 0 5.448004 -1.316101 1.857323 58 1 0 6.210258 -0.690117 0.386604 59 17 0 5.902330 -3.029266 0.320700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581103 0.1056673 0.0880530 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2069.1664766714 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000085 0.000057 -0.000011 Rot= 1.000000 0.000008 0.000008 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98227380 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14072202D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001967112 -0.001568231 -0.000067270 2 6 0.003351892 0.000898917 -0.000523945 3 6 -0.000259864 0.000199632 -0.000704263 4 6 0.000471917 -0.000189262 0.000217010 5 6 0.000387954 -0.000386318 0.000152515 6 6 0.000746382 0.000282612 0.000105721 7 1 -0.000175035 0.000004829 0.000226779 8 1 -0.000032173 0.000021887 0.000007248 9 1 -0.000164961 0.000005947 -0.000059750 10 1 -0.000050737 0.000062898 0.000017135 11 1 -0.000048307 0.000008790 -0.000023505 12 1 -0.000036598 0.000027200 -0.000059029 13 6 0.001166386 -0.000061284 -0.000297781 14 1 -0.000064940 0.000015140 -0.000080712 15 1 -0.000123933 -0.000196729 0.000128834 16 1 -0.000130843 0.000217832 0.000078581 17 6 0.000650888 0.000837262 -0.000317562 18 1 -0.000004195 -0.000132269 -0.000006024 19 1 -0.000288654 -0.000246043 -0.000139083 20 1 0.000125179 -0.000125183 0.000175642 21 6 0.000276558 0.000008052 0.000055717 22 1 0.000020991 0.000044999 0.000041614 23 1 -0.000008710 -0.000017984 0.000045959 24 1 -0.000085612 -0.000032092 0.000001320 25 6 -0.000019253 0.000239702 -0.000027070 26 1 0.000067332 0.000010701 0.000127775 27 1 0.000059842 -0.000003858 -0.000312273 28 6 -0.000006617 0.000148863 -0.000218444 29 1 -0.000048031 -0.000015489 -0.000021050 30 1 -0.000053254 -0.000068619 -0.000043046 31 6 -0.000433207 -0.000176624 -0.000586462 32 1 -0.000133434 -0.000526407 0.001140945 33 6 0.000352216 -0.000646549 0.000739551 34 6 0.000430367 0.000914662 -0.000290751 35 1 -0.000129377 0.000239344 0.000172025 36 1 0.000045517 -0.000317301 0.000142815 37 1 0.000083537 -0.000068005 -0.000005072 38 6 -0.000006923 -0.000218417 0.000300753 39 1 -0.000124420 0.000138991 -0.000382957 40 7 0.000404181 0.000200449 -0.000101071 41 1 -0.000064156 0.000006688 -0.000195897 42 1 0.000028262 -0.000115664 -0.000009176 43 1 -0.000289452 -0.000004544 0.000452139 44 1 -0.000160281 0.000012045 0.000067593 45 1 -0.000049367 -0.000300007 0.000012602 46 6 -0.000191804 0.000980717 0.000123851 47 1 -0.000290487 -0.000649513 -0.000008462 48 1 0.000034212 -0.000357954 0.000360252 49 6 -0.000711116 -0.000333137 -0.000152009 50 6 -0.001190004 0.000698133 0.000134040 51 1 0.000189443 -0.000265718 -0.000041837 52 1 -0.000067552 -0.000031397 -0.000007785 53 1 0.000054931 0.000059191 0.000392295 54 6 -0.000417894 -0.000068055 -0.000080400 55 1 0.000139820 0.000035982 -0.000046143 56 6 -0.001017715 -0.000391439 -0.000068602 57 1 0.000044324 -0.000034431 0.000014603 58 1 0.000406288 0.000420677 -0.000136551 59 17 -0.000692398 0.000806382 -0.000421330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351892 RMS 0.000459523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt324 Step number 1 out of a maximum of 20 Point Number: 324 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14501 NET REACTION COORDINATE UP TO THIS POINT = 46.74462 # OF POINTS ALONG THE PATH = 324 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.729210 0.073549 -0.227250 2 6 0 -2.467692 1.002679 -0.384538 3 6 0 -1.179474 0.482675 0.296407 4 6 0 -0.865807 -0.933774 -0.205917 5 6 0 -2.066136 -1.867501 0.004014 6 6 0 -3.318741 -1.339134 -0.678585 7 1 0 -2.257520 0.957476 -1.463763 8 1 0 -0.638443 -0.899276 -1.277476 9 1 0 0.015413 -1.332713 0.305243 10 1 0 -1.800861 -2.846522 -0.407623 11 1 0 -2.244151 -2.036090 1.070975 12 1 0 -3.144434 -1.318875 -1.763480 13 6 0 -4.826096 0.565734 -1.184807 14 1 0 -4.440993 0.725669 -2.197499 15 1 0 -5.609712 -0.193750 -1.246563 16 1 0 -5.298056 1.491332 -0.844433 17 6 0 -4.334319 0.042246 1.182573 18 1 0 -4.587637 1.043604 1.543971 19 1 0 -5.262301 -0.533753 1.147458 20 1 0 -3.694479 -0.431753 1.926897 21 6 0 -1.169890 0.521199 1.824244 22 1 0 -0.151633 0.463374 2.213582 23 1 0 -1.642786 1.408921 2.248078 24 1 0 -1.693433 -0.342800 2.226726 25 6 0 -2.735855 2.460883 -0.054690 26 1 0 -3.596824 2.850325 -0.599303 27 1 0 -2.933848 2.616083 1.008939 28 6 0 -1.509445 3.336433 -0.494210 29 1 0 -1.432194 3.279271 -1.582995 30 1 0 -1.661107 4.371942 -0.184591 31 6 0 0.105960 1.445513 -0.310992 32 1 0 -0.061026 1.342442 -1.384053 33 6 0 -0.347484 2.724169 0.157160 34 6 0 0.202104 3.370928 1.357882 35 1 0 -0.563854 3.920174 1.913173 36 1 0 0.767938 2.705237 2.008650 37 1 0 0.904464 4.137508 0.984691 38 6 0 1.526471 1.006484 0.092593 39 1 0 1.512068 0.442193 1.029804 40 7 0 -6.433165 -3.230879 -0.491487 41 1 0 -7.008977 -3.072000 -1.310718 42 1 0 -6.072643 -4.175152 -0.569939 43 1 0 -7.057003 -3.224465 0.308699 44 1 0 -4.166675 -2.015230 -0.515131 45 1 0 2.124211 1.900887 0.298048 46 6 0 2.278353 0.182525 -0.967937 47 1 0 1.796087 -0.789999 -1.100993 48 1 0 2.219117 0.697706 -1.933525 49 6 0 3.738312 -0.016556 -0.594211 50 6 0 4.699210 0.953790 -1.219455 51 1 0 4.395500 1.989249 -1.024664 52 1 0 5.723996 0.841549 -0.868662 53 1 0 4.701580 0.828427 -2.307771 54 6 0 4.071220 -1.010354 0.243903 55 1 0 3.280784 -1.671713 0.598331 56 6 0 5.425735 -1.342515 0.765101 57 1 0 5.445369 -1.315869 1.855917 58 1 0 6.206040 -0.687066 0.385060 59 17 0 5.900745 -3.027805 0.319484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580899 0.1057917 0.0881308 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2069.7208078770 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000031 -0.000033 0.000054 Rot= 1.000000 0.000022 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98235605 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13949986D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002100710 0.001031909 -0.000220458 2 6 -0.001663642 -0.000769604 0.000052847 3 6 0.000377542 -0.000468584 0.000968511 4 6 0.000433406 -0.000131373 0.000206722 5 6 0.000256289 0.000020108 0.000172591 6 6 -0.000078974 -0.000672049 0.000069945 7 1 -0.000029919 0.000083608 -0.000216339 8 1 -0.000018811 -0.000019579 0.000046880 9 1 -0.000169098 0.000103886 -0.000087162 10 1 -0.000009616 0.000026343 -0.000042140 11 1 -0.000002171 0.000049009 0.000009543 12 1 -0.000058157 0.000022922 0.000012218 13 6 0.000298717 -0.000291188 -0.000599292 14 1 -0.000013243 -0.000017231 -0.000003776 15 1 -0.000082856 0.000121538 0.000044159 16 1 -0.000073348 0.000036950 0.000075977 17 6 0.000183795 0.000312334 -0.000132806 18 1 -0.000001086 -0.000161749 -0.000048326 19 1 -0.000072627 -0.000099446 0.000119132 20 1 -0.000070674 -0.000031882 -0.000028017 21 6 0.000051504 0.000446282 -0.000419760 22 1 0.000468197 -0.000044420 0.000237601 23 1 -0.000063911 0.000164629 -0.000092775 24 1 -0.000421559 -0.000643268 0.000177990 25 6 0.000866128 -0.000277331 -0.000415357 26 1 -0.000164592 0.000042442 -0.000109393 27 1 -0.000055213 -0.000001282 0.000162105 28 6 0.000509250 -0.000053301 0.000011937 29 1 -0.000046748 -0.000013595 0.000058236 30 1 0.000037997 0.000111002 0.000052976 31 6 0.000684819 -0.000338895 0.001683998 32 1 -0.000040909 0.000119822 -0.001555402 33 6 -0.000290212 0.000737881 -0.000229095 34 6 0.000701106 0.000592595 0.000374780 35 1 0.000512478 -0.000344854 -0.000302954 36 1 -0.000391965 0.000501850 -0.000267408 37 1 -0.000312552 -0.000594350 0.000158939 38 6 -0.000397726 -0.000479340 0.000734001 39 1 0.000037866 0.000032896 -0.000216479 40 7 -0.000221445 0.000420032 0.000716647 41 1 -0.000153961 0.000082420 -0.000257970 42 1 0.000196897 -0.000432429 -0.000011224 43 1 0.000258471 0.000020492 -0.000298037 44 1 0.000231950 0.000141703 -0.000144638 45 1 -0.000121097 0.000164318 0.000038187 46 6 -0.000754231 -0.001037048 -0.000134787 47 1 0.000233377 0.000470517 0.000242038 48 1 0.000083396 0.000064593 -0.000277635 49 6 -0.000389303 0.000194479 -0.000145150 50 6 -0.001180836 0.000597878 0.000547780 51 1 0.000158456 -0.000054810 -0.000022863 52 1 0.000002783 -0.000121238 -0.000043431 53 1 0.000123809 -0.000015653 -0.000026729 54 6 -0.000866396 -0.000614785 -0.000054613 55 1 0.000237089 0.000177447 -0.000056928 56 6 -0.000293872 0.000262850 -0.000119699 57 1 0.000019211 -0.000008367 0.000051239 58 1 0.000056214 -0.000081781 0.000075430 59 17 -0.000610707 0.000664697 -0.000521765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100710 RMS 0.000430155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt325 Step number 1 out of a maximum of 20 Point Number: 325 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14189 NET REACTION COORDINATE UP TO THIS POINT = 46.88651 # OF POINTS ALONG THE PATH = 325 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.724257 0.074565 -0.228843 2 6 0 -2.467894 1.000892 -0.384978 3 6 0 -1.177574 0.481502 0.298139 4 6 0 -0.863714 -0.934842 -0.204049 5 6 0 -2.064062 -1.868332 0.005052 6 6 0 -3.316238 -1.340432 -0.678443 7 1 0 -2.255199 0.956278 -1.464396 8 1 0 -0.635428 -0.900662 -1.275268 9 1 0 0.015887 -1.334316 0.307792 10 1 0 -1.798894 -2.847588 -0.406233 11 1 0 -2.242905 -2.036392 1.071864 12 1 0 -3.141719 -1.321112 -1.763369 13 6 0 -4.822304 0.564530 -1.188023 14 1 0 -4.436440 0.723025 -2.200607 15 1 0 -5.606250 -0.194586 -1.248509 16 1 0 -5.294553 1.491151 -0.849215 17 6 0 -4.332530 0.043444 1.180569 18 1 0 -4.585699 1.044843 1.541239 19 1 0 -5.260665 -0.533703 1.145818 20 1 0 -3.693450 -0.430427 1.925686 21 6 0 -1.169963 0.520959 1.825416 22 1 0 -0.151810 0.462095 2.218987 23 1 0 -1.643539 1.409922 2.246499 24 1 0 -1.696736 -0.344215 2.227083 25 6 0 -2.732758 2.459975 -0.056507 26 1 0 -3.593121 2.849905 -0.602951 27 1 0 -2.932590 2.615922 1.007009 28 6 0 -1.506643 3.337092 -0.494752 29 1 0 -1.428721 3.279277 -1.583292 30 1 0 -1.659631 4.372704 -0.185386 31 6 0 0.105586 1.443653 -0.307700 32 1 0 -0.056384 1.344458 -1.385513 33 6 0 -0.346099 2.725759 0.157532 34 6 0 0.205919 3.373837 1.356897 35 1 0 -0.556617 3.926159 1.911113 36 1 0 0.770329 2.709975 2.008646 37 1 0 0.909573 4.136427 0.981746 38 6 0 1.524450 1.002949 0.096278 39 1 0 1.509616 0.435875 1.031203 40 7 0 -6.433047 -3.230054 -0.490309 41 1 0 -7.010039 -3.070719 -1.309491 42 1 0 -6.070931 -4.174663 -0.570148 43 1 0 -7.055656 -3.224188 0.309989 44 1 0 -4.164504 -2.014465 -0.515314 45 1 0 2.122758 1.896624 0.304156 46 6 0 2.273961 0.179989 -0.967431 47 1 0 1.792668 -0.791585 -1.098730 48 1 0 2.213476 0.695927 -1.932636 49 6 0 3.733889 -0.016781 -0.594094 50 6 0 4.692005 0.957458 -1.216452 51 1 0 4.384846 1.991371 -1.022339 52 1 0 5.716288 0.847997 -0.864208 53 1 0 4.696018 0.832451 -2.304737 54 6 0 4.067110 -1.012625 0.242051 55 1 0 3.278297 -1.675576 0.595143 56 6 0 5.422290 -1.341604 0.764369 57 1 0 5.441132 -1.315374 1.855307 58 1 0 6.202647 -0.684500 0.385750 59 17 0 5.899050 -3.025796 0.317680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581042 0.1059215 0.0882167 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2070.2279612871 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000061 -0.000001 0.000025 Rot= 1.000000 0.000013 0.000013 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98244114 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13993412D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508582 -0.000352415 -0.000019786 2 6 0.001196066 0.000103860 -0.000271565 3 6 0.000181569 -0.000185074 -0.000161098 4 6 -0.000081334 -0.000118429 0.000161831 5 6 0.000149917 -0.000206569 0.000078194 6 6 0.000566551 0.000282333 -0.000102530 7 1 0.000004582 0.000010856 0.000131935 8 1 -0.000006048 0.000033206 -0.000030635 9 1 0.000283444 -0.000038815 0.000135369 10 1 0.000023796 0.000034550 0.000014493 11 1 -0.000013477 -0.000001414 0.000069178 12 1 0.000005542 0.000010961 0.000019964 13 6 0.000453049 0.000046767 -0.000231943 14 1 -0.000047698 -0.000024766 -0.000061165 15 1 -0.000018555 0.000043240 0.000045699 16 1 0.000077867 -0.000200064 -0.000024535 17 6 0.000094441 -0.000099447 -0.000252092 18 1 -0.000099498 -0.000049075 0.000024732 19 1 0.000327790 0.000251902 -0.000046092 20 1 -0.000067106 0.000029715 -0.000008515 21 6 -0.000045316 -0.000603697 0.000566807 22 1 -0.000404342 0.000035594 -0.000225681 23 1 0.000016357 -0.000034273 0.000031815 24 1 0.000324875 0.000615592 -0.000203560 25 6 -0.000073470 0.000081058 -0.000233678 26 1 0.000094077 -0.000024581 0.000148663 27 1 -0.000024788 0.000020776 -0.000053140 28 6 0.000258483 0.000091169 -0.000056734 29 1 -0.000012537 -0.000008342 -0.000074233 30 1 -0.000015776 -0.000060965 -0.000018238 31 6 -0.000178406 0.000197640 -0.000353774 32 1 -0.000086318 0.000042759 0.000705909 33 6 0.000412552 -0.000123642 0.000343224 34 6 0.000268331 0.000166934 -0.000389905 35 1 -0.000200009 0.000119382 0.000072391 36 1 -0.000003426 -0.000207693 0.000153451 37 1 0.000173170 0.000008149 -0.000184785 38 6 -0.000131622 -0.000243929 0.000204675 39 1 0.000015703 -0.000062249 0.000047006 40 7 0.000152044 -0.000163019 -0.000341997 41 1 0.000209252 -0.000062536 0.000240896 42 1 -0.000201285 0.000380058 0.000088935 43 1 -0.000076699 -0.000061745 0.000158610 44 1 -0.000236467 -0.000208962 0.000076059 45 1 -0.000020347 -0.000046519 -0.000042147 46 6 -0.000227781 0.000103534 0.000395277 47 1 -0.000154896 -0.000310817 0.000035049 48 1 -0.000000996 0.000028064 -0.000213257 49 6 -0.000633977 -0.000444778 0.000140829 50 6 -0.001011815 0.000190158 0.000369442 51 1 0.000021019 0.000276732 0.000134875 52 1 0.000212548 -0.000088073 -0.000018736 53 1 0.000198862 -0.000012455 -0.000098390 54 6 -0.000073393 0.000354037 -0.000298436 55 1 -0.000050253 -0.000071538 -0.000028780 56 6 -0.000263168 0.000328891 -0.000155920 57 1 -0.000006758 -0.000049409 0.000010139 58 1 -0.000285058 -0.000268701 0.000095573 59 17 -0.000460688 0.000546076 -0.000499675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196066 RMS 0.000247052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt326 Step number 1 out of a maximum of 20 Point Number: 326 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14167 NET REACTION COORDINATE UP TO THIS POINT = 47.02817 # OF POINTS ALONG THE PATH = 326 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.722219 0.073670 -0.230444 2 6 0 -2.463217 0.999919 -0.385914 3 6 0 -1.175680 0.480424 0.298896 4 6 0 -0.861841 -0.936616 -0.201604 5 6 0 -2.062327 -1.869623 0.007073 6 6 0 -3.313408 -1.341262 -0.678211 7 1 0 -2.249913 0.954433 -1.464845 8 1 0 -0.632780 -0.902752 -1.272743 9 1 0 0.019038 -1.334817 0.311281 10 1 0 -1.796962 -2.849227 -0.403178 11 1 0 -2.242145 -2.036639 1.074040 12 1 0 -3.138100 -1.323425 -1.762909 13 6 0 -4.818026 0.563732 -1.191345 14 1 0 -4.431412 0.720459 -2.204007 15 1 0 -5.602713 -0.194320 -1.251561 16 1 0 -5.288772 1.490780 -0.854005 17 6 0 -4.330878 0.044731 1.178285 18 1 0 -4.582898 1.046714 1.538160 19 1 0 -5.259840 -0.528837 1.142562 20 1 0 -3.694039 -0.429749 1.924457 21 6 0 -1.170301 0.520719 1.826668 22 1 0 -0.152657 0.466923 2.219258 23 1 0 -1.647112 1.408424 2.246902 24 1 0 -1.692497 -0.344382 2.229491 25 6 0 -2.730083 2.459216 -0.058351 26 1 0 -3.589944 2.848781 -0.604582 27 1 0 -2.930924 2.615368 1.004818 28 6 0 -1.503718 3.337669 -0.495229 29 1 0 -1.424438 3.279295 -1.583855 30 1 0 -1.658258 4.373107 -0.186421 31 6 0 0.105125 1.443940 -0.305319 32 1 0 -0.057986 1.346193 -1.381468 33 6 0 -0.343986 2.726745 0.158903 34 6 0 0.208990 3.374608 1.356222 35 1 0 -0.552317 3.934639 1.906044 36 1 0 0.768034 2.708856 2.012125 37 1 0 0.919772 4.131122 0.978400 38 6 0 1.522769 1.000000 0.097917 39 1 0 1.507797 0.430285 1.031423 40 7 0 -6.432422 -3.229006 -0.489037 41 1 0 -7.008683 -3.072068 -1.308205 42 1 0 -6.070182 -4.172508 -0.566345 43 1 0 -7.055656 -3.222962 0.311210 44 1 0 -4.162432 -2.015886 -0.514492 45 1 0 2.123187 1.891197 0.307083 46 6 0 2.268702 0.177335 -0.966516 47 1 0 1.787198 -0.794443 -1.096702 48 1 0 2.206681 0.692888 -1.931833 49 6 0 3.728293 -0.018569 -0.594809 50 6 0 4.684925 0.960922 -1.212715 51 1 0 4.372544 1.993537 -1.013984 52 1 0 5.709158 0.855437 -0.857833 53 1 0 4.694673 0.840644 -2.302672 54 6 0 4.063862 -1.012325 0.241250 55 1 0 3.275796 -1.677703 0.592578 56 6 0 5.418418 -1.340164 0.763925 57 1 0 5.436301 -1.315666 1.855358 58 1 0 6.197778 -0.683627 0.385576 59 17 0 5.896968 -3.023891 0.315444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581766 0.1060631 0.0883129 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2070.8871440051 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000079 -0.000002 0.000106 Rot= 1.000000 0.000018 0.000014 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98250128 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14047209D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569499 0.000095601 -0.000147663 2 6 -0.000308972 0.000021264 -0.000183705 3 6 0.000050463 -0.000120956 0.000256436 4 6 0.000644512 -0.000011079 0.000341073 5 6 0.000211499 -0.000092096 0.000224266 6 6 -0.000055121 -0.000447604 0.000114916 7 1 -0.000000412 0.000016425 -0.000040052 8 1 -0.000008241 -0.000016026 -0.000010834 9 1 -0.000361175 0.000066003 -0.000159621 10 1 -0.000016730 0.000026344 0.000003572 11 1 -0.000033526 0.000003964 -0.000036861 12 1 0.000010550 0.000017149 -0.000033182 13 6 0.000606111 -0.000207774 -0.000426960 14 1 -0.000011344 -0.000034886 0.000022912 15 1 -0.000152674 -0.000054485 0.000031836 16 1 -0.000177882 0.000196680 0.000082694 17 6 0.000246061 0.000432463 -0.000258277 18 1 -0.000018218 0.000000503 0.000011311 19 1 -0.000276333 -0.000271497 0.000005268 20 1 0.000092719 -0.000095021 0.000076978 21 6 0.000109366 0.000506558 -0.000208264 22 1 0.000237940 -0.000031701 0.000151447 23 1 0.000029840 0.000000931 -0.000049429 24 1 -0.000309659 -0.000411879 0.000099078 25 6 0.000570687 -0.000162394 -0.000039748 26 1 -0.000162320 0.000056836 -0.000178800 27 1 0.000000295 -0.000007136 0.000045723 28 6 0.000198409 0.000042041 -0.000102054 29 1 -0.000015638 0.000016456 0.000075055 30 1 -0.000000760 0.000006976 -0.000013427 31 6 0.000133969 -0.000462828 0.000496382 32 1 -0.000022509 -0.000160658 -0.000354458 33 6 -0.000106566 -0.000175704 -0.000042686 34 6 0.000638646 0.000947145 0.000346367 35 1 0.000371711 -0.000116469 -0.000089612 36 1 -0.000266728 0.000188331 -0.000178406 37 1 -0.000304925 -0.000440854 0.000198331 38 6 -0.000432102 -0.000301991 0.000492712 39 1 -0.000099068 0.000130869 0.000040530 40 7 -0.000056387 0.000517695 0.000606116 41 1 -0.000198398 0.000090461 -0.000313242 42 1 0.000267704 -0.000582247 -0.000061257 43 1 0.000072547 0.000065084 -0.000085180 44 1 0.000216029 0.000205557 -0.000100152 45 1 0.000181543 0.000294021 0.000056095 46 6 -0.000075866 -0.000252006 -0.000195944 47 1 -0.000085316 -0.000208562 0.000029442 48 1 0.000029182 0.000014238 -0.000240069 49 6 0.000053122 0.000715730 -0.000481637 50 6 -0.000990252 0.000667376 0.000011254 51 1 0.000242076 -0.000307235 -0.000187269 52 1 -0.000066353 -0.000165786 0.000003457 53 1 -0.000073237 0.000045938 0.000693529 54 6 -0.000605654 -0.000867203 0.000171400 55 1 0.000123334 0.000042180 -0.000000867 56 6 -0.000443927 -0.000314108 0.000316625 57 1 0.000067849 0.000014602 -0.000303572 58 1 0.000269185 0.000265814 -0.000029582 59 17 -0.000508554 0.000608948 -0.000451990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990252 RMS 0.000284907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt327 Step number 1 out of a maximum of 20 Point Number: 327 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14663 NET REACTION COORDINATE UP TO THIS POINT = 47.17480 # OF POINTS ALONG THE PATH = 327 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.719170 0.073280 -0.232339 2 6 0 -2.461594 0.999119 -0.386879 3 6 0 -1.174079 0.480095 0.299947 4 6 0 -0.859763 -0.937664 -0.198798 5 6 0 -2.060541 -1.870638 0.008885 6 6 0 -3.310729 -1.342667 -0.678033 7 1 0 -2.245996 0.952987 -1.465432 8 1 0 -0.629223 -0.905192 -1.269634 9 1 0 0.018490 -1.336717 0.315624 10 1 0 -1.794900 -2.850525 -0.400542 11 1 0 -2.242059 -2.037409 1.075528 12 1 0 -3.133770 -1.325404 -1.762448 13 6 0 -4.813962 0.562259 -1.195176 14 1 0 -4.426341 0.716716 -2.207573 15 1 0 -5.599360 -0.195576 -1.254574 16 1 0 -5.285338 1.490603 -0.859982 17 6 0 -4.329769 0.045779 1.175672 18 1 0 -4.583386 1.048287 1.534472 19 1 0 -5.258823 -0.529325 1.139605 20 1 0 -3.693187 -0.427882 1.923149 21 6 0 -1.170471 0.521215 1.827708 22 1 0 -0.153051 0.467763 2.222512 23 1 0 -1.648336 1.409182 2.246369 24 1 0 -1.693966 -0.344536 2.230419 25 6 0 -2.727722 2.458547 -0.060211 26 1 0 -3.586620 2.848153 -0.609645 27 1 0 -2.930887 2.615333 1.002621 28 6 0 -1.500944 3.337608 -0.495590 29 1 0 -1.420223 3.278272 -1.583998 30 1 0 -1.656342 4.373188 -0.187958 31 6 0 0.103611 1.440634 -0.301415 32 1 0 -0.057633 1.342027 -1.378392 33 6 0 -0.342832 2.726127 0.160444 34 6 0 0.213391 3.379544 1.355333 35 1 0 -0.543458 3.944418 1.905046 36 1 0 0.770062 2.714034 2.012708 37 1 0 0.925656 4.131027 0.974089 38 6 0 1.520590 0.997658 0.102078 39 1 0 1.503063 0.425668 1.034048 40 7 0 -6.432053 -3.227992 -0.487517 41 1 0 -7.009395 -3.071040 -1.306776 42 1 0 -6.068037 -4.172225 -0.566110 43 1 0 -7.054337 -3.222258 0.313093 44 1 0 -4.160003 -2.015535 -0.515026 45 1 0 2.122407 1.888564 0.314823 46 6 0 2.265883 0.176468 -0.966550 47 1 0 1.784388 -0.796344 -1.097388 48 1 0 2.202917 0.693857 -1.931825 49 6 0 3.725114 -0.017326 -0.594165 50 6 0 4.678174 0.964549 -1.209557 51 1 0 4.365850 1.995610 -1.011538 52 1 0 5.701506 0.858482 -0.854599 53 1 0 4.686156 0.845242 -2.297563 54 6 0 4.059526 -1.015604 0.238956 55 1 0 3.272531 -1.683411 0.587606 56 6 0 5.414681 -1.340436 0.762768 57 1 0 5.433764 -1.315017 1.853030 58 1 0 6.193154 -0.680963 0.385018 59 17 0 5.895162 -3.022058 0.313337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581652 0.1061885 0.0883929 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2071.3756710975 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000061 -0.000010 0.000018 Rot= 1.000000 0.000022 0.000013 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98255009 A.U. after 13 cycles NFock= 13 Conv=0.99D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14213208D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023513 0.000017080 -0.000073799 2 6 0.000483369 -0.000077470 -0.000121483 3 6 0.000037728 -0.000415183 0.000297095 4 6 -0.000255053 -0.000091104 0.000157388 5 6 0.000146310 -0.000098164 0.000185109 6 6 0.000426131 0.000170170 -0.000064893 7 1 -0.000056497 0.000049376 -0.000009020 8 1 0.000011936 0.000026295 -0.000025727 9 1 0.000294786 -0.000018763 0.000129559 10 1 0.000002079 0.000030684 -0.000002582 11 1 0.000009815 0.000025671 0.000036593 12 1 -0.000016152 -0.000017117 -0.000072696 13 6 0.000160865 -0.000079400 -0.000162664 14 1 0.000023392 0.000003018 -0.000103656 15 1 0.000007134 0.000070830 0.000020251 16 1 0.000069570 -0.000171349 -0.000037770 17 6 -0.000167608 0.000190422 -0.000017806 18 1 0.000078076 -0.000303461 -0.000100036 19 1 0.000206375 0.000062480 0.000008159 20 1 -0.000084421 0.000065093 -0.000064782 21 6 -0.000158045 -0.000129284 0.000278884 22 1 -0.000122046 0.000001534 -0.000016867 23 1 0.000063642 -0.000015128 0.000000484 24 1 0.000085054 0.000211459 -0.000092067 25 6 -0.000128889 0.000147174 -0.000328197 26 1 0.000215902 -0.000088237 0.000219541 27 1 0.000003543 -0.000000115 -0.000119378 28 6 0.000206777 -0.000137852 -0.000016749 29 1 -0.000013675 -0.000017653 0.000014587 30 1 0.000016733 0.000002376 0.000034529 31 6 0.000149132 0.000295531 0.000186212 32 1 -0.000002868 0.000119265 -0.000024698 33 6 0.000043383 0.000828542 0.000274644 34 6 0.000119087 -0.000447944 -0.000302188 35 1 -0.000165777 -0.000021806 -0.000137782 36 1 0.000006595 0.000034334 0.000073678 37 1 0.000228685 -0.000002864 -0.000163512 38 6 0.000231821 -0.000371625 -0.000075746 39 1 0.000207661 -0.000010609 -0.000033971 40 7 0.000295018 -0.000386534 -0.000251279 41 1 0.000135530 -0.000035886 0.000184005 42 1 -0.000274837 0.000565256 0.000105267 43 1 -0.000068585 -0.000049227 0.000106299 44 1 -0.000214901 -0.000209427 0.000006754 45 1 -0.000272539 -0.000383453 -0.000230768 46 6 -0.000644015 -0.000042881 0.000260659 47 1 0.000203497 0.000434574 0.000110360 48 1 -0.000036991 -0.000187392 0.000321206 49 6 -0.000878769 -0.001155583 0.000459242 50 6 -0.000418338 0.000116999 0.000719149 51 1 -0.000139007 0.000578832 0.000248624 52 1 0.000524301 -0.000022653 -0.000025935 53 1 0.000181331 -0.000134311 -0.000665228 54 6 -0.000054456 0.000736201 -0.000427964 55 1 0.000043177 0.000083647 -0.000121844 56 6 -0.000186571 0.000248694 -0.000575103 57 1 -0.000095151 -0.000084200 0.000483296 58 1 -0.000169813 -0.000145771 0.000029542 59 17 -0.000269917 0.000236909 -0.000484927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155583 RMS 0.000255563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt328 Step number 1 out of a maximum of 20 Point Number: 328 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14492 NET REACTION COORDINATE UP TO THIS POINT = 47.31972 # OF POINTS ALONG THE PATH = 328 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.717469 0.072357 -0.234044 2 6 0 -2.458805 0.998151 -0.387298 3 6 0 -1.173214 0.479194 0.301805 4 6 0 -0.858393 -0.938990 -0.195318 5 6 0 -2.059099 -1.871559 0.011601 6 6 0 -3.308048 -1.343692 -0.677848 7 1 0 -2.242618 0.951414 -1.465769 8 1 0 -0.626042 -0.907198 -1.265770 9 1 0 0.020337 -1.336711 0.320978 10 1 0 -1.793054 -2.851990 -0.396237 11 1 0 -2.242151 -2.036662 1.078218 12 1 0 -3.129730 -1.327952 -1.762160 13 6 0 -4.810317 0.560345 -1.199121 14 1 0 -4.421135 0.712257 -2.211496 15 1 0 -5.596600 -0.196396 -1.258325 16 1 0 -5.280848 1.489738 -0.866473 17 6 0 -4.329918 0.046604 1.173257 18 1 0 -4.583490 1.048994 1.529499 19 1 0 -5.258450 -0.529636 1.136744 20 1 0 -3.693609 -0.425417 1.922036 21 6 0 -1.171691 0.521952 1.829693 22 1 0 -0.154640 0.470599 2.226497 23 1 0 -1.651050 1.410159 2.246485 24 1 0 -1.694604 -0.343906 2.232912 25 6 0 -2.725410 2.458090 -0.062140 26 1 0 -3.583325 2.847323 -0.612086 27 1 0 -2.929878 2.615394 1.000127 28 6 0 -1.498553 3.338275 -0.496046 29 1 0 -1.416498 3.278358 -1.584299 30 1 0 -1.655551 4.373715 -0.188765 31 6 0 0.104258 1.442242 -0.299737 32 1 0 -0.056112 1.345073 -1.377245 33 6 0 -0.340724 2.729213 0.160755 34 6 0 0.216787 3.379546 1.354344 35 1 0 -0.539308 3.949162 1.900367 36 1 0 0.770124 2.713614 2.014032 37 1 0 0.934710 4.126505 0.972132 38 6 0 1.520128 0.994848 0.102944 39 1 0 1.504503 0.421670 1.033750 40 7 0 -6.431089 -3.226985 -0.486265 41 1 0 -7.008352 -3.072123 -1.305364 42 1 0 -6.066850 -4.169625 -0.562569 43 1 0 -7.053752 -3.221039 0.314394 44 1 0 -4.157807 -2.017291 -0.515353 45 1 0 2.123293 1.882774 0.314502 46 6 0 2.260719 0.173472 -0.964662 47 1 0 1.780189 -0.798508 -1.091641 48 1 0 2.194259 0.687897 -1.929285 49 6 0 3.719875 -0.020110 -0.595268 50 6 0 4.672986 0.969330 -1.204777 51 1 0 4.356026 1.999740 -0.999432 52 1 0 5.697444 0.866042 -0.849405 53 1 0 4.685171 0.855857 -2.295000 54 6 0 4.056994 -1.015573 0.237651 55 1 0 3.270334 -1.685843 0.583544 56 6 0 5.411151 -1.339900 0.762290 57 1 0 5.426509 -1.317803 1.854341 58 1 0 6.189590 -0.678621 0.387019 59 17 0 5.893798 -3.020817 0.310482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581646 0.1063009 0.0884638 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2071.7839734681 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000068 -0.000009 0.000142 Rot= 1.000000 0.000019 0.000022 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98258970 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14192150D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215495 0.000099085 -0.000007893 2 6 -0.000023543 0.000034989 -0.000242209 3 6 0.000152687 -0.000037069 0.000051773 4 6 0.000460520 0.000081493 0.000372099 5 6 0.000075223 -0.000066689 0.000185295 6 6 0.000059713 -0.000359688 -0.000008715 7 1 0.000023031 0.000005418 0.000070642 8 1 -0.000026000 0.000004476 -0.000037670 9 1 -0.000171051 0.000039236 -0.000096056 10 1 -0.000018628 0.000036417 -0.000000426 11 1 -0.000023931 -0.000010723 0.000036258 12 1 0.000006580 0.000023080 0.000001476 13 6 0.000249529 -0.000044562 -0.000363867 14 1 -0.000007477 0.000009170 0.000005060 15 1 -0.000032492 -0.000018393 0.000049551 16 1 -0.000015346 -0.000025909 -0.000006178 17 6 0.000003747 -0.000426775 -0.000305047 18 1 -0.000160929 0.000210768 0.000128887 19 1 0.000275894 0.000182147 0.000047887 20 1 -0.000115343 0.000052560 -0.000069677 21 6 0.000071907 0.000093460 0.000247773 22 1 -0.000243056 -0.000030846 -0.000147120 23 1 0.000072704 -0.000093005 -0.000028083 24 1 0.000074652 0.000201835 -0.000113998 25 6 0.000232119 -0.000130743 -0.000092727 26 1 -0.000088800 0.000029683 -0.000058952 27 1 -0.000008734 0.000021199 0.000044102 28 6 -0.000032677 0.000247932 -0.000125993 29 1 -0.000031798 0.000036978 -0.000004530 30 1 -0.000044614 0.000036256 -0.000034328 31 6 0.000009195 -0.000346330 0.000113614 32 1 -0.000072634 -0.000084934 0.000158333 33 6 0.000281161 -0.001005020 0.000014451 34 6 0.000373433 0.000856899 0.000083085 35 1 0.000144913 0.000088124 0.000055121 36 1 -0.000090863 -0.000140895 0.000024052 37 1 -0.000178500 -0.000190847 0.000095123 38 6 -0.000752190 -0.000201100 0.000335431 39 1 -0.000151858 0.000062908 0.000333577 40 7 -0.000183459 0.000697441 0.000465338 41 1 -0.000089324 0.000048971 -0.000173285 42 1 0.000293841 -0.000713473 -0.000077907 43 1 0.000065421 0.000056164 -0.000069963 44 1 0.000096967 0.000136389 -0.000056607 45 1 0.000413252 0.000660215 0.000112262 46 6 0.000216607 -0.000439249 0.000097927 47 1 -0.000260188 -0.000512862 -0.000089853 48 1 0.000094818 0.000315405 -0.000739147 49 6 0.000578278 0.001413511 -0.000497582 50 6 -0.001013922 0.000380110 0.000356490 51 1 0.000235324 -0.000650398 -0.000227126 52 1 -0.000161340 -0.000161972 0.000024739 53 1 -0.000097769 0.000099520 0.000410484 54 6 -0.000608108 -0.001021109 0.000149214 55 1 0.000273894 0.000131686 -0.000030141 56 6 0.000066178 0.000146339 0.000529219 57 1 0.000103438 0.000005983 -0.000626398 58 1 -0.000222518 -0.000275342 0.000208050 59 17 -0.000293429 0.000442086 -0.000475836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413511 RMS 0.000298973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt329 Step number 1 out of a maximum of 20 Point Number: 329 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14411 NET REACTION COORDINATE UP TO THIS POINT = 47.46384 # OF POINTS ALONG THE PATH = 329 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.714708 0.072026 -0.236304 2 6 0 -2.456967 0.997419 -0.388552 3 6 0 -1.171778 0.479444 0.302839 4 6 0 -0.856448 -0.939684 -0.191573 5 6 0 -2.057666 -1.872130 0.014635 6 6 0 -3.305245 -1.345161 -0.677791 7 1 0 -2.238433 0.949678 -1.466416 8 1 0 -0.622530 -0.909578 -1.261797 9 1 0 0.020826 -1.337242 0.326621 10 1 0 -1.791104 -2.853274 -0.391151 11 1 0 -2.242532 -2.035926 1.081316 12 1 0 -3.124577 -1.330711 -1.761665 13 6 0 -4.806267 0.558809 -1.203836 14 1 0 -4.415385 0.708027 -2.215983 15 1 0 -5.593227 -0.197365 -1.262402 16 1 0 -5.276155 1.489156 -0.874162 17 6 0 -4.329279 0.047120 1.169992 18 1 0 -4.584647 1.050263 1.525477 19 1 0 -5.257478 -0.527871 1.132734 20 1 0 -3.694763 -0.423915 1.920346 21 6 0 -1.172126 0.523586 1.830854 22 1 0 -0.155642 0.475581 2.227012 23 1 0 -1.653780 1.410663 2.246948 24 1 0 -1.692338 -0.342482 2.234627 25 6 0 -2.723826 2.457538 -0.064461 26 1 0 -3.580857 2.846683 -0.615880 27 1 0 -2.929737 2.615395 0.997409 28 6 0 -1.496356 3.338724 -0.496446 29 1 0 -1.412668 3.279115 -1.584710 30 1 0 -1.653654 4.374281 -0.189309 31 6 0 0.102426 1.438707 -0.296004 32 1 0 -0.057132 1.342557 -1.373480 33 6 0 -0.339847 2.727135 0.162595 34 6 0 0.220136 3.381804 1.353949 35 1 0 -0.532778 3.959307 1.897286 36 1 0 0.768141 2.713476 2.017187 37 1 0 0.943651 4.122052 0.968800 38 6 0 1.517870 0.992738 0.105952 39 1 0 1.500397 0.417752 1.036100 40 7 0 -6.430955 -3.225039 -0.483954 41 1 0 -7.008836 -3.071803 -1.303342 42 1 0 -6.064627 -4.168532 -0.559915 43 1 0 -7.053275 -3.218695 0.316696 44 1 0 -4.155457 -2.017606 -0.516074 45 1 0 2.122497 1.881094 0.320191 46 6 0 2.258265 0.172260 -0.965017 47 1 0 1.776910 -0.800420 -1.093099 48 1 0 2.191967 0.689270 -1.930691 49 6 0 3.717518 -0.017771 -0.594228 50 6 0 4.666544 0.972112 -1.200853 51 1 0 4.349355 2.000682 -0.993963 52 1 0 5.690341 0.868416 -0.844879 53 1 0 4.678872 0.862677 -2.290778 54 6 0 4.053718 -1.017732 0.235550 55 1 0 3.268526 -1.688933 0.579639 56 6 0 5.408005 -1.339909 0.761779 57 1 0 5.423839 -1.318438 1.852616 58 1 0 6.185295 -0.679178 0.387131 59 17 0 5.892468 -3.019408 0.307623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3582652 0.1064080 0.0885383 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.3292623112 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000068 0.000014 0.000065 Rot= 1.000000 0.000026 0.000017 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98262906 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14424889D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157027 -0.000142406 -0.000102317 2 6 0.000317547 -0.000001687 -0.000137933 3 6 -0.000108590 -0.000374189 0.000271474 4 6 -0.000058449 -0.000156246 0.000269658 5 6 0.000170626 -0.000068667 0.000284703 6 6 0.000298979 0.000051198 0.000006460 7 1 -0.000031379 0.000060583 -0.000014668 8 1 -0.000019904 0.000018178 -0.000004326 9 1 0.000032935 0.000023439 -0.000011635 10 1 0.000006752 0.000042111 -0.000022134 11 1 -0.000016862 0.000039443 -0.000058181 12 1 -0.000013530 0.000023524 -0.000049115 13 6 0.000377012 -0.000312330 -0.000383645 14 1 -0.000027207 0.000007553 0.000012116 15 1 0.000007715 0.000004849 0.000048871 16 1 -0.000122730 0.000168752 0.000082784 17 6 -0.000005913 0.000584917 -0.000171749 18 1 0.000083099 -0.000221761 -0.000061643 19 1 -0.000181947 -0.000239739 -0.000024827 20 1 0.000088265 -0.000048915 0.000076497 21 6 -0.000172518 0.000365353 -0.000114617 22 1 0.000272413 -0.000075255 0.000187723 23 1 0.000019004 0.000070304 -0.000040550 24 1 -0.000232339 -0.000293945 0.000101932 25 6 0.000236698 0.000081261 -0.000174477 26 1 -0.000092268 0.000034362 -0.000043221 27 1 -0.000047725 -0.000010243 0.000054791 28 6 0.000286913 -0.000310248 0.000140543 29 1 -0.000011312 -0.000028703 0.000062765 30 1 0.000022284 -0.000106010 0.000011420 31 6 0.000157187 0.000233351 -0.000118522 32 1 -0.000030598 -0.000042822 -0.000077310 33 6 -0.000210800 0.000859062 -0.000003811 34 6 0.000233147 0.000025901 0.000223707 35 1 0.000352936 -0.000235505 -0.000251424 36 1 -0.000260548 0.000414442 -0.000221473 37 1 -0.000220480 -0.000352633 0.000096641 38 6 0.000145518 -0.000245707 0.000170024 39 1 0.000163865 0.000098100 0.000012691 40 7 0.000301609 -0.000367942 -0.000087482 41 1 0.000077559 -0.000014886 0.000054584 42 1 -0.000267754 0.000513740 0.000088601 43 1 -0.000024315 -0.000043007 0.000084938 44 1 -0.000102809 -0.000048509 -0.000001935 45 1 -0.000215619 -0.000251509 -0.000196400 46 6 -0.000314779 0.000334451 -0.000135330 47 1 0.000227161 0.000162192 0.000012100 48 1 0.000002926 -0.000283789 0.000500583 49 6 -0.000892974 -0.001400176 0.000360757 50 6 0.000257066 0.000733469 0.000221837 51 1 -0.000009968 0.000218717 0.000050763 52 1 0.000202199 -0.000031985 -0.000057081 53 1 -0.000029380 -0.000119996 -0.000054034 54 6 0.000190487 0.000774448 -0.000356391 55 1 -0.000259972 -0.000218436 0.000005602 56 6 -0.000555738 -0.000486687 -0.000162617 57 1 0.000001885 -0.000025355 0.000176111 58 1 0.000371885 0.000406325 -0.000108414 59 17 -0.000210240 0.000209267 -0.000423411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400176 RMS 0.000254305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt330 Step number 1 out of a maximum of 20 Point Number: 330 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14159 NET REACTION COORDINATE UP TO THIS POINT = 47.60542 # OF POINTS ALONG THE PATH = 330 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.713581 0.070859 -0.238441 2 6 0 -2.454336 0.996041 -0.388729 3 6 0 -1.171650 0.477961 0.305152 4 6 0 -0.855570 -0.941529 -0.187034 5 6 0 -2.056959 -1.873159 0.018257 6 6 0 -3.302651 -1.346343 -0.677412 7 1 0 -2.234113 0.947968 -1.466244 8 1 0 -0.619963 -0.912619 -1.256877 9 1 0 0.021177 -1.338163 0.333118 10 1 0 -1.789778 -2.854867 -0.385732 11 1 0 -2.244304 -2.035004 1.084590 12 1 0 -3.119601 -1.333087 -1.760942 13 6 0 -4.802300 0.556478 -1.209005 14 1 0 -4.409690 0.702750 -2.220761 15 1 0 -5.590058 -0.198998 -1.267132 16 1 0 -5.272484 1.488590 -0.882194 17 6 0 -4.330426 0.048267 1.166664 18 1 0 -4.587998 1.051512 1.519435 19 1 0 -5.257702 -0.529859 1.128649 20 1 0 -3.695866 -0.420212 1.919136 21 6 0 -1.174350 0.524795 1.832992 22 1 0 -0.158060 0.476302 2.232549 23 1 0 -1.656302 1.413492 2.245851 24 1 0 -1.696894 -0.340840 2.237724 25 6 0 -2.722129 2.456584 -0.065998 26 1 0 -3.578102 2.844970 -0.620820 27 1 0 -2.931547 2.615281 0.995479 28 6 0 -1.494466 3.338182 -0.495918 29 1 0 -1.409532 3.278383 -1.584029 30 1 0 -1.653436 4.373443 -0.189465 31 6 0 0.103201 1.440731 -0.294903 32 1 0 -0.056991 1.342301 -1.371696 33 6 0 -0.338199 2.729767 0.162965 34 6 0 0.223232 3.385150 1.352948 35 1 0 -0.526387 3.963652 1.896445 36 1 0 0.771090 2.719638 2.016527 37 1 0 0.946514 4.122758 0.966059 38 6 0 1.517663 0.992027 0.107758 39 1 0 1.500590 0.416976 1.037448 40 7 0 -6.429600 -3.224112 -0.482233 41 1 0 -7.007032 -3.071788 -1.301602 42 1 0 -6.063098 -4.166177 -0.556944 43 1 0 -7.051987 -3.217753 0.318499 44 1 0 -4.153485 -2.018460 -0.516746 45 1 0 2.123061 1.878850 0.321212 46 6 0 2.255245 0.171229 -0.963850 47 1 0 1.775097 -0.802322 -1.089338 48 1 0 2.185729 0.685689 -1.928685 49 6 0 3.713704 -0.020311 -0.595006 50 6 0 4.663168 0.977486 -1.196155 51 1 0 4.345439 2.005046 -0.981916 52 1 0 5.687525 0.871878 -0.842876 53 1 0 4.673105 0.873629 -2.286324 54 6 0 4.051257 -1.019263 0.233750 55 1 0 3.265479 -1.695160 0.573035 56 6 0 5.404725 -1.341381 0.761005 57 1 0 5.418686 -1.321833 1.852151 58 1 0 6.182789 -0.675985 0.390040 59 17 0 5.891290 -3.018759 0.304336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581377 0.1064994 0.0885874 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.5342089509 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000021 0.000028 0.000130 Rot= 1.000000 0.000025 0.000024 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98265725 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14290778D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376017 0.000135097 -0.000047161 2 6 -0.000280204 0.000169967 -0.000210195 3 6 0.000124228 0.000076449 0.000229159 4 6 0.000397570 0.000154282 0.000294929 5 6 0.000051279 -0.000086952 0.000217276 6 6 0.000071131 -0.000205657 -0.000052417 7 1 -0.000051898 0.000020798 0.000016575 8 1 -0.000015428 -0.000002767 -0.000029397 9 1 -0.000068727 0.000021863 -0.000073504 10 1 -0.000032709 0.000032947 -0.000002074 11 1 -0.000012903 -0.000022067 0.000063243 12 1 -0.000023653 0.000023840 -0.000019257 13 6 -0.000076226 0.000090460 -0.000227402 14 1 0.000023344 0.000043531 -0.000048886 15 1 0.000029882 0.000025213 0.000042591 16 1 0.000105399 -0.000247781 -0.000075569 17 6 -0.000297505 -0.000125624 -0.000103405 18 1 -0.000013714 -0.000114855 -0.000019683 19 1 0.000257036 0.000146773 0.000063222 20 1 -0.000104001 0.000070730 -0.000082396 21 6 0.000088611 -0.000011515 0.000368565 22 1 -0.000327250 -0.000012269 -0.000166938 23 1 0.000113764 -0.000081226 -0.000019480 24 1 0.000139744 0.000303045 -0.000171819 25 6 -0.000198532 -0.000033237 -0.000192430 26 1 0.000219960 -0.000102027 0.000214435 27 1 0.000054387 -0.000032554 -0.000226603 28 6 -0.000232987 0.000333392 -0.000239201 29 1 -0.000055959 -0.000000635 0.000004075 30 1 -0.000050222 0.000076976 -0.000001071 31 6 0.000265725 -0.000504736 0.000656794 32 1 -0.000058658 0.000019598 -0.000263421 33 6 0.000159159 -0.000343163 0.000368569 34 6 0.000103204 -0.000142571 -0.000417390 35 1 -0.000510121 0.000358091 0.000133097 36 1 0.000256377 -0.000475333 0.000294021 37 1 0.000316414 0.000269313 -0.000188612 38 6 -0.000308312 -0.000188183 -0.000155836 39 1 -0.000001532 0.000022248 0.000218388 40 7 -0.000002333 0.000580618 0.000408343 41 1 -0.000131293 0.000049327 -0.000202450 42 1 0.000208640 -0.000577365 -0.000049395 43 1 0.000009557 0.000033915 -0.000017303 44 1 -0.000040687 -0.000037830 -0.000040627 45 1 0.000174400 0.000239579 -0.000044088 46 6 -0.000338094 -0.000759647 0.000466950 47 1 -0.000015035 0.000186091 -0.000012612 48 1 0.000127152 0.000271684 -0.000454465 49 6 0.000550743 0.001328641 -0.000271104 50 6 -0.000978418 -0.000234476 0.000736570 51 1 0.000019730 -0.000268466 -0.000006125 52 1 0.000253539 -0.000089599 0.000040846 53 1 0.000053137 0.000025949 -0.000249018 54 6 -0.000755929 -0.001036513 0.000130752 55 1 0.000629635 0.000507048 -0.000186903 56 6 0.000496682 0.000649624 -0.000183460 57 1 -0.000030638 -0.000075565 0.000046454 58 1 -0.000573749 -0.000588357 0.000235361 59 17 -0.000089726 0.000133881 -0.000498518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328641 RMS 0.000289757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt331 Step number 1 out of a maximum of 20 Point Number: 331 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14278 NET REACTION COORDINATE UP TO THIS POINT = 47.74821 # OF POINTS ALONG THE PATH = 331 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.711785 0.070098 -0.240587 2 6 0 -2.454367 0.996343 -0.389939 3 6 0 -1.170347 0.480061 0.306348 4 6 0 -0.853613 -0.940994 -0.182715 5 6 0 -2.055307 -1.873117 0.022301 6 6 0 -3.300001 -1.347935 -0.676972 7 1 0 -2.232501 0.946977 -1.467102 8 1 0 -0.616522 -0.914295 -1.252342 9 1 0 0.022004 -1.336988 0.339390 10 1 0 -1.787327 -2.855809 -0.378817 11 1 0 -2.244948 -2.032996 1.088709 12 1 0 -3.114360 -1.335803 -1.760085 13 6 0 -4.799133 0.553888 -1.214184 14 1 0 -4.403963 0.696857 -2.225637 15 1 0 -5.587471 -0.201009 -1.271876 16 1 0 -5.268427 1.487022 -0.891446 17 6 0 -4.332107 0.048827 1.163273 18 1 0 -4.592732 1.052280 1.512674 19 1 0 -5.257784 -0.531670 1.124739 20 1 0 -3.697597 -0.415727 1.918249 21 6 0 -1.174885 0.528152 1.834518 22 1 0 -0.159289 0.481366 2.234251 23 1 0 -1.657797 1.416894 2.246172 24 1 0 -1.696690 -0.336959 2.239895 25 6 0 -2.721953 2.456831 -0.068846 26 1 0 -3.576504 2.845217 -0.624354 27 1 0 -2.932701 2.615686 0.991805 28 6 0 -1.493296 3.339245 -0.496817 29 1 0 -1.406819 3.278782 -1.584718 30 1 0 -1.652935 4.374473 -0.190443 31 6 0 0.101431 1.437025 -0.290942 32 1 0 -0.056383 1.341807 -1.369685 33 6 0 -0.337686 2.728997 0.164291 34 6 0 0.225400 3.384521 1.352614 35 1 0 -0.524151 3.971581 1.891417 36 1 0 0.767846 2.715483 2.020229 37 1 0 0.956197 4.116429 0.963380 38 6 0 1.516571 0.989936 0.109190 39 1 0 1.500758 0.414643 1.038876 40 7 0 -6.428721 -3.222286 -0.479771 41 1 0 -7.006789 -3.071209 -1.299651 42 1 0 -6.061207 -4.165148 -0.554379 43 1 0 -7.050910 -3.215472 0.321028 44 1 0 -4.151031 -2.020324 -0.517173 45 1 0 2.122234 1.876892 0.321957 46 6 0 2.252929 0.169501 -0.962607 47 1 0 1.772486 -0.803093 -1.087653 48 1 0 2.183790 0.684935 -1.928493 49 6 0 3.712155 -0.018368 -0.593676 50 6 0 4.658945 0.980058 -1.190821 51 1 0 4.341298 2.006252 -0.968880 52 1 0 5.684186 0.873310 -0.839113 53 1 0 4.669063 0.885006 -2.282652 54 6 0 4.049326 -1.021574 0.231475 55 1 0 3.265605 -1.696693 0.569639 56 6 0 5.402622 -1.341790 0.760421 57 1 0 5.413640 -1.326032 1.852315 58 1 0 6.179728 -0.677365 0.391470 59 17 0 5.890881 -3.018316 0.300445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3582635 0.1065662 0.0886329 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8909161017 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000054 0.000024 0.000109 Rot= 1.000000 0.000030 0.000026 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98268335 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14537754D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257501 0.000066140 -0.000047623 2 6 0.000630521 -0.000294245 -0.000127220 3 6 -0.000204676 -0.000554431 0.000153920 4 6 -0.000285787 -0.000152550 0.000300653 5 6 0.000107778 0.000068261 0.000225375 6 6 0.000249912 -0.000122308 0.000068005 7 1 0.000006518 0.000055741 0.000029306 8 1 -0.000018984 0.000039632 0.000001883 9 1 0.000061241 0.000039092 -0.000001487 10 1 0.000002778 0.000066939 -0.000040569 11 1 0.000019910 0.000043334 -0.000030652 12 1 -0.000033197 -0.000004528 -0.000017818 13 6 0.000298792 -0.000331614 -0.000458943 14 1 -0.000068760 0.000025429 0.000035966 15 1 0.000045680 0.000024652 0.000061034 16 1 -0.000111093 0.000130468 0.000099355 17 6 -0.000074207 -0.000092201 -0.000194509 18 1 -0.000060929 -0.000012353 0.000047513 19 1 0.000244656 0.000114830 0.000040727 20 1 -0.000121294 0.000046237 -0.000073328 21 6 -0.000264683 0.000222639 0.000092500 22 1 0.000062347 -0.000059002 0.000035389 23 1 0.000091589 -0.000043231 -0.000012863 24 1 -0.000042717 0.000029145 -0.000064057 25 6 0.000193905 0.000053132 -0.000104703 26 1 -0.000166954 0.000094286 -0.000089558 27 1 -0.000015634 0.000046372 0.000122242 28 6 0.000205208 -0.000369764 0.000205241 29 1 -0.000009340 0.000019683 -0.000029601 30 1 0.000038083 0.000008958 0.000003339 31 6 0.000029332 0.000588667 -0.000857443 32 1 -0.000029293 -0.000057197 0.000441924 33 6 -0.000257145 -0.000024471 -0.000131477 34 6 0.000190996 0.000669628 0.000515239 35 1 0.000719857 -0.000405442 -0.000347540 36 1 -0.000360152 0.000494555 -0.000377031 37 1 -0.000458599 -0.000502042 0.000296025 38 6 -0.000322428 -0.000181107 0.000373880 39 1 0.000071763 0.000065532 0.000205713 40 7 0.000145667 -0.000164084 -0.000200291 41 1 0.000136379 -0.000012153 0.000212827 42 1 -0.000181318 0.000297042 0.000096784 43 1 -0.000020450 -0.000040919 0.000027910 44 1 0.000044700 0.000109683 -0.000046283 45 1 0.000065904 0.000204699 -0.000040515 46 6 0.000149704 0.000434447 -0.000345059 47 1 0.000036337 -0.000289567 -0.000097536 48 1 0.000010241 -0.000139019 0.000261014 49 6 -0.000519137 -0.001222256 0.000318685 50 6 0.000149559 0.001001295 0.000121052 51 1 0.000138397 -0.000247254 -0.000149880 52 1 0.000016570 -0.000085205 -0.000044984 53 1 -0.000118415 -0.000096369 0.000327010 54 6 0.000498707 0.001004799 -0.000435273 55 1 -0.000479605 -0.000429911 0.000105571 56 6 -0.000551406 -0.000630074 0.000436121 57 1 0.000113288 0.000072317 -0.000409037 58 1 0.000293989 0.000325599 -0.000029389 59 17 -0.000036600 0.000100067 -0.000457534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222256 RMS 0.000282336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt332 Step number 1 out of a maximum of 20 Point Number: 332 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14155 NET REACTION COORDINATE UP TO THIS POINT = 47.88976 # OF POINTS ALONG THE PATH = 332 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.710356 0.069492 -0.243237 2 6 0 -2.451331 0.994201 -0.390089 3 6 0 -1.171595 0.477831 0.309108 4 6 0 -0.853470 -0.942834 -0.177453 5 6 0 -2.055239 -1.873827 0.026361 6 6 0 -3.297385 -1.349208 -0.676806 7 1 0 -2.227557 0.944687 -1.466758 8 1 0 -0.613835 -0.917239 -1.246310 9 1 0 0.021432 -1.337401 0.347260 10 1 0 -1.786363 -2.857166 -0.372377 11 1 0 -2.247047 -2.031296 1.092791 12 1 0 -3.108791 -1.338936 -1.759382 13 6 0 -4.795110 0.551793 -1.220161 14 1 0 -4.398229 0.691988 -2.231301 15 1 0 -5.584085 -0.202346 -1.277091 16 1 0 -5.264105 1.486482 -0.900545 17 6 0 -4.333301 0.049628 1.159187 18 1 0 -4.597344 1.053498 1.506236 19 1 0 -5.257614 -0.531536 1.119592 20 1 0 -3.700606 -0.412330 1.916684 21 6 0 -1.177170 0.529711 1.836706 22 1 0 -0.161661 0.483892 2.236749 23 1 0 -1.660119 1.419148 2.246501 24 1 0 -1.698652 -0.334636 2.243304 25 6 0 -2.720668 2.455378 -0.070038 26 1 0 -3.575036 2.842947 -0.626624 27 1 0 -2.932377 2.615120 0.990134 28 6 0 -1.492720 3.338437 -0.496341 29 1 0 -1.405096 3.279355 -1.584446 30 1 0 -1.652708 4.373801 -0.189993 31 6 0 0.102538 1.440028 -0.291163 32 1 0 -0.057500 1.340809 -1.367526 33 6 0 -0.337265 2.729657 0.164599 34 6 0 0.227977 3.387820 1.351684 35 1 0 -0.517533 3.975384 1.890903 36 1 0 0.769783 2.720086 2.018555 37 1 0 0.958920 4.116680 0.962358 38 6 0 1.516140 0.990796 0.111254 39 1 0 1.499663 0.416166 1.041487 40 7 0 -6.428069 -3.220342 -0.477549 41 1 0 -7.005700 -3.071328 -1.297338 42 1 0 -6.059256 -4.162276 -0.549946 43 1 0 -7.050701 -3.213414 0.323074 44 1 0 -4.149035 -2.020283 -0.519052 45 1 0 2.123369 1.877295 0.323815 46 6 0 2.250989 0.169176 -0.961548 47 1 0 1.770812 -0.804534 -1.084837 48 1 0 2.179873 0.683046 -1.927317 49 6 0 3.709404 -0.019945 -0.593266 50 6 0 4.655290 0.983827 -1.186237 51 1 0 4.339615 2.008256 -0.957687 52 1 0 5.681053 0.873366 -0.838445 53 1 0 4.660312 0.894403 -2.277422 54 6 0 4.047899 -1.022059 0.230896 55 1 0 3.263296 -1.701767 0.564517 56 6 0 5.400135 -1.343692 0.760075 57 1 0 5.411722 -1.329277 1.850741 58 1 0 6.177206 -0.676131 0.393675 59 17 0 5.890547 -3.018162 0.296440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3582083 0.1066341 0.0886704 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1506014609 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000023 0.000046 0.000150 Rot= 1.000000 0.000029 0.000022 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98270927 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14371573D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073008 -0.000251783 -0.000099616 2 6 -0.000489255 0.000502942 -0.000294171 3 6 0.000265709 0.000262550 0.000156071 4 6 0.000462794 0.000143254 0.000346868 5 6 0.000011851 -0.000171409 0.000421584 6 6 0.000150208 0.000091479 -0.000085128 7 1 -0.000009681 0.000028987 0.000004582 8 1 -0.000027554 -0.000013036 -0.000133728 9 1 -0.000034199 -0.000008895 -0.000071280 10 1 -0.000023330 0.000011982 -0.000027496 11 1 -0.000028870 -0.000009595 -0.000082582 12 1 -0.000007524 0.000067562 -0.000050687 13 6 0.000227084 -0.000034223 -0.000340676 14 1 -0.000027626 0.000007416 0.000043830 15 1 0.000003240 -0.000023250 0.000040069 16 1 -0.000055409 -0.000037597 0.000040194 17 6 -0.000188984 0.000583453 -0.000180705 18 1 0.000110157 -0.000234225 -0.000045993 19 1 -0.000168247 -0.000218939 0.000004041 20 1 0.000096904 -0.000047793 0.000068543 21 6 0.000021011 0.000333881 0.000035816 22 1 0.000076198 -0.000073588 0.000060506 23 1 0.000048271 0.000003309 -0.000050983 24 1 -0.000156891 -0.000158636 0.000045857 25 6 0.000168216 -0.000143537 -0.000244490 26 1 -0.000103017 -0.000011040 -0.000049932 27 1 -0.000100291 -0.000045917 0.000204391 28 6 -0.000063205 0.000202146 -0.000169543 29 1 -0.000035619 -0.000027358 0.000086410 30 1 -0.000042581 -0.000102300 -0.000009730 31 6 0.000323815 -0.000781542 0.000841978 32 1 -0.000089290 -0.000027446 -0.000495718 33 6 0.000145486 0.000557940 0.000254127 34 6 -0.000001541 -0.000475032 -0.000480707 35 1 -0.000474498 0.000311764 0.000215701 36 1 0.000146169 -0.000262988 0.000304615 37 1 0.000233018 0.000205926 -0.000253730 38 6 -0.000017049 0.000031125 -0.000116788 39 1 -0.000002672 0.000051312 0.000063137 40 7 0.000173186 0.000158619 0.000439171 41 1 -0.000151641 0.000042363 -0.000241008 42 1 0.000007237 -0.000139265 -0.000010086 43 1 0.000050619 0.000018427 -0.000056812 44 1 -0.000223176 -0.000195340 0.000076781 45 1 -0.000066210 -0.000042661 -0.000128367 46 6 -0.000293152 -0.000432125 0.000333416 47 1 0.000041152 0.000153247 -0.000039217 48 1 0.000110488 0.000106207 -0.000081243 49 6 0.000098495 0.000814264 -0.000196450 50 6 -0.000299555 -0.000094046 0.000624575 51 1 -0.000102718 0.000170600 0.000070125 52 1 0.000282402 -0.000064416 -0.000030403 53 1 0.000099679 -0.000063146 -0.000415434 54 6 -0.000809388 -0.001196491 0.000230100 55 1 0.000494920 0.000440398 -0.000134092 56 6 0.000364347 0.000210499 -0.000425315 57 1 -0.000033136 -0.000057981 0.000425067 58 1 -0.000097075 -0.000168630 0.000071411 59 17 -0.000062282 0.000102579 -0.000466856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196491 RMS 0.000258014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt333 Step number 1 out of a maximum of 20 Point Number: 333 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14120 NET REACTION COORDINATE UP TO THIS POINT = 48.03096 # OF POINTS ALONG THE PATH = 333 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.710163 0.068230 -0.245081 2 6 0 -2.451943 0.994983 -0.391405 3 6 0 -1.169680 0.480390 0.309631 4 6 0 -0.851812 -0.942511 -0.173354 5 6 0 -2.054260 -1.873673 0.031002 6 6 0 -3.295571 -1.350484 -0.675877 7 1 0 -2.225982 0.944692 -1.467643 8 1 0 -0.612044 -0.919701 -1.242646 9 1 0 0.022814 -1.336137 0.352847 10 1 0 -1.784854 -2.858013 -0.365136 11 1 0 -2.248925 -2.028817 1.097054 12 1 0 -3.104541 -1.341189 -1.758170 13 6 0 -4.792405 0.548818 -1.225442 14 1 0 -4.392944 0.685403 -2.235856 15 1 0 -5.581761 -0.205267 -1.282301 16 1 0 -5.261898 1.484886 -0.909443 17 6 0 -4.336419 0.050977 1.155877 18 1 0 -4.604191 1.054661 1.498990 19 1 0 -5.258773 -0.535402 1.115690 20 1 0 -3.703162 -0.406508 1.916201 21 6 0 -1.178696 0.532909 1.837953 22 1 0 -0.163712 0.484820 2.241120 23 1 0 -1.660458 1.424345 2.245350 24 1 0 -1.704248 -0.330086 2.245031 25 6 0 -2.721565 2.455570 -0.072511 26 1 0 -3.574031 2.842617 -0.634372 27 1 0 -2.939466 2.615351 0.987720 28 6 0 -1.491837 3.338982 -0.496186 29 1 0 -1.403360 3.279163 -1.583931 30 1 0 -1.653312 4.373798 -0.189904 31 6 0 0.100523 1.436597 -0.287438 32 1 0 -0.057645 1.339791 -1.365785 33 6 0 -0.336674 2.730566 0.165556 34 6 0 0.228160 3.388314 1.351328 35 1 0 -0.517252 3.981137 1.888153 36 1 0 0.767836 2.721142 2.022251 37 1 0 0.961645 4.114510 0.957988 38 6 0 1.515588 0.990194 0.112317 39 1 0 1.500743 0.416471 1.042979 40 7 0 -6.426629 -3.219271 -0.474549 41 1 0 -7.004923 -3.070425 -1.294523 42 1 0 -6.057985 -4.161109 -0.547588 43 1 0 -7.048639 -3.212004 0.326115 44 1 0 -4.147530 -2.022858 -0.517933 45 1 0 2.121186 1.877773 0.322799 46 6 0 2.250398 0.168893 -0.960731 47 1 0 1.770332 -0.804912 -1.084718 48 1 0 2.179399 0.683423 -1.926562 49 6 0 3.709086 -0.019193 -0.592481 50 6 0 4.655049 0.987687 -1.180396 51 1 0 4.340689 2.011476 -0.940612 52 1 0 5.682220 0.873257 -0.837014 53 1 0 4.657897 0.908495 -2.273821 54 6 0 4.046284 -1.026657 0.227610 55 1 0 3.263160 -1.706336 0.559069 56 6 0 5.399140 -1.345737 0.759313 57 1 0 5.406787 -1.334754 1.851343 58 1 0 6.176730 -0.676782 0.396851 59 17 0 5.890688 -3.018482 0.292676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581943 0.1066587 0.0886778 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1213884331 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000033 0.000067 0.000117 Rot= 1.000000 0.000029 0.000029 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98272729 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14532624D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211068 0.000347890 -0.000167422 2 6 0.000479891 -0.000434416 0.000051800 3 6 -0.000423563 -0.000544930 0.000379124 4 6 -0.000114015 -0.000071864 0.000255605 5 6 0.000106708 0.000145533 0.000090521 6 6 0.000037461 -0.000442932 0.000151359 7 1 -0.000087717 0.000032780 0.000014596 8 1 0.000006135 0.000035629 0.000108126 9 1 -0.000111700 0.000049473 -0.000130650 10 1 -0.000020491 0.000071860 -0.000015970 11 1 0.000045449 0.000007227 0.000047476 12 1 -0.000062494 -0.000015858 0.000047745 13 6 -0.000128611 -0.000118813 -0.000241026 14 1 -0.000018539 0.000086446 -0.000070743 15 1 0.000074545 0.000097815 0.000057035 16 1 0.000053746 -0.000226444 -0.000031482 17 6 -0.000360532 -0.000372003 -0.000177431 18 1 -0.000065365 0.000000510 0.000042564 19 1 0.000397447 0.000303886 0.000079218 20 1 -0.000090340 0.000066310 -0.000080113 21 6 -0.000048217 -0.000065672 0.000341334 22 1 -0.000343687 -0.000032987 -0.000159622 23 1 0.000115866 -0.000090907 -0.000005675 24 1 0.000221399 0.000429344 -0.000281577 25 6 -0.000571943 0.000269548 -0.000004710 26 1 0.000403861 -0.000101548 0.000377122 27 1 0.000269584 -0.000007980 -0.000624570 28 6 -0.000142777 -0.000035025 0.000068019 29 1 -0.000015899 0.000007140 -0.000083487 30 1 0.000017045 0.000112766 -0.000002302 31 6 0.000109720 0.000629845 -0.000645716 32 1 0.000048209 0.000023046 0.000288739 33 6 -0.000435023 -0.000632102 0.000077719 34 6 0.000244685 0.000587005 0.000414356 35 1 0.000301038 -0.000193391 -0.000291605 36 1 -0.000120141 0.000162061 -0.000298305 37 1 -0.000151003 -0.000213200 0.000244309 38 6 -0.000192706 -0.000263636 0.000056441 39 1 0.000104396 -0.000002339 0.000156377 40 7 0.000077893 0.000303580 -0.000229955 41 1 0.000079857 0.000023867 0.000126171 42 1 0.000041120 -0.000234960 0.000058479 43 1 -0.000127873 -0.000021659 0.000178784 44 1 0.000255657 0.000280709 -0.000124120 45 1 0.000113850 0.000125997 -0.000028482 46 6 -0.000217655 -0.000132599 0.000011768 47 1 0.000138927 0.000233531 0.000012060 48 1 0.000044154 0.000017192 0.000087907 49 6 0.000060209 -0.000642918 0.000322811 50 6 -0.000435167 0.000600803 0.000215125 51 1 0.000234021 -0.000597641 -0.000255901 52 1 0.000029817 -0.000081998 0.000013888 53 1 -0.000087242 -0.000036289 0.000548990 54 6 0.000707838 0.001180044 -0.000458358 55 1 -0.000279577 -0.000265518 0.000050986 56 6 -0.000421634 -0.000177228 0.000298570 57 1 0.000055602 0.000041483 -0.000409910 58 1 -0.000195980 -0.000070686 0.000037752 59 17 0.000182692 -0.000145777 -0.000493747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180044 RMS 0.000266141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt334 Step number 1 out of a maximum of 20 Point Number: 334 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14179 NET REACTION COORDINATE UP TO THIS POINT = 48.17275 # OF POINTS ALONG THE PATH = 334 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.708460 0.067808 -0.247970 2 6 0 -2.450509 0.993509 -0.391173 3 6 0 -1.171571 0.479398 0.312718 4 6 0 -0.851376 -0.942769 -0.168478 5 6 0 -2.053527 -1.873730 0.035059 6 6 0 -3.292802 -1.352097 -0.675437 7 1 0 -2.223396 0.942477 -1.467066 8 1 0 -0.609317 -0.920655 -1.236882 9 1 0 0.022009 -1.335726 0.359233 10 1 0 -1.783098 -2.858812 -0.358190 11 1 0 -2.249889 -2.026590 1.101372 12 1 0 -3.098963 -1.344692 -1.757080 13 6 0 -4.789302 0.546281 -1.231401 14 1 0 -4.388025 0.680662 -2.241835 15 1 0 -5.579078 -0.206869 -1.287430 16 1 0 -5.257667 1.483249 -0.919035 17 6 0 -4.338206 0.051740 1.151570 18 1 0 -4.610722 1.055879 1.491036 19 1 0 -5.258384 -0.536257 1.110911 20 1 0 -3.705101 -0.400754 1.915112 21 6 0 -1.180023 0.535840 1.840107 22 1 0 -0.165497 0.488168 2.241930 23 1 0 -1.661035 1.428185 2.245960 24 1 0 -1.704996 -0.325483 2.248518 25 6 0 -2.721377 2.454861 -0.073900 26 1 0 -3.574083 2.841419 -0.631642 27 1 0 -2.934851 2.614988 0.984750 28 6 0 -1.492839 3.338766 -0.497187 29 1 0 -1.402785 3.279097 -1.585070 30 1 0 -1.654288 4.373883 -0.191377 31 6 0 0.101557 1.438836 -0.287513 32 1 0 -0.057258 1.340018 -1.364924 33 6 0 -0.337667 2.730104 0.165766 34 6 0 0.229361 3.390319 1.350728 35 1 0 -0.514220 3.984523 1.886467 36 1 0 0.767799 2.722495 2.020872 37 1 0 0.964494 4.113873 0.957628 38 6 0 1.515526 0.990679 0.113604 39 1 0 1.501323 0.418400 1.045282 40 7 0 -6.425926 -3.217176 -0.472408 41 1 0 -7.003925 -3.069546 -1.292561 42 1 0 -6.056312 -4.159369 -0.544376 43 1 0 -7.048425 -3.210103 0.328657 44 1 0 -4.144990 -2.022699 -0.519573 45 1 0 2.122524 1.877751 0.322550 46 6 0 2.248594 0.167863 -0.957933 47 1 0 1.768619 -0.804951 -1.079273 48 1 0 2.177250 0.680945 -1.924421 49 6 0 3.707471 -0.019266 -0.590271 50 6 0 4.651631 0.989115 -1.175286 51 1 0 4.342297 2.010973 -0.928907 52 1 0 5.679686 0.869516 -0.836975 53 1 0 4.648102 0.916813 -2.267694 54 6 0 4.046472 -1.025551 0.228486 55 1 0 3.262900 -1.708531 0.556599 56 6 0 5.397299 -1.347839 0.758805 57 1 0 5.405626 -1.340000 1.849892 58 1 0 6.174017 -0.677367 0.398062 59 17 0 5.891115 -3.019212 0.287576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3582326 0.1067006 0.0887000 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.4392396550 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000052 0.000042 0.000149 Rot= 1.000000 0.000036 0.000022 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98275050 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14367106D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293594 -0.000259764 0.000030185 2 6 -0.000134581 0.000290287 -0.000443751 3 6 0.000257621 0.000128707 -0.000072208 4 6 -0.000031195 0.000002439 0.000251647 5 6 0.000008347 -0.000075697 0.000393761 6 6 0.000259398 0.000263527 -0.000046043 7 1 0.000069648 0.000058303 0.000004236 8 1 -0.000043224 0.000006631 -0.000122545 9 1 0.000157219 -0.000008128 0.000074699 10 1 0.000012585 0.000006249 -0.000058163 11 1 0.000008659 0.000019422 -0.000097531 12 1 -0.000012519 0.000039269 -0.000073843 13 6 0.000563341 -0.000164620 -0.000531830 14 1 -0.000094796 -0.000031508 0.000153255 15 1 -0.000046757 -0.000091639 0.000042935 16 1 -0.000198546 0.000165398 0.000149936 17 6 -0.000026849 0.000383321 -0.000048323 18 1 0.000106029 -0.000194236 -0.000025845 19 1 -0.000035350 -0.000152790 0.000048219 20 1 -0.000148285 0.000029433 -0.000126254 21 6 -0.000171316 0.000361332 0.000006100 22 1 0.000209258 -0.000061526 0.000109870 23 1 0.000061290 -0.000029285 -0.000004352 24 1 -0.000168593 -0.000184209 0.000048729 25 6 0.000824386 -0.000402039 -0.000285825 26 1 -0.000621424 0.000212773 -0.000477585 27 1 -0.000293811 0.000066082 0.000899290 28 6 0.000182179 -0.000251135 -0.000080042 29 1 -0.000021746 0.000022002 0.000065703 30 1 0.000011850 -0.000016565 0.000019290 31 6 0.000117032 -0.000378175 0.000095275 32 1 -0.000093261 -0.000073905 -0.000002660 33 6 0.000064540 0.000699220 0.000119302 34 6 -0.000107493 -0.000157213 -0.000408569 35 1 -0.000141971 0.000080496 0.000094337 36 1 0.000043934 -0.000069499 0.000155359 37 1 0.000028065 -0.000011212 -0.000067046 38 6 -0.000239958 0.000214251 0.000293156 39 1 -0.000067870 0.000033193 0.000116410 40 7 0.000109235 -0.000199587 0.000331312 41 1 -0.000051398 0.000026214 0.000000181 42 1 -0.000155178 0.000247735 0.000063131 43 1 0.000167033 -0.000001977 -0.000268458 44 1 -0.000265660 -0.000245036 0.000098850 45 1 0.000043029 0.000159529 -0.000003742 46 6 0.000327131 0.000263798 -0.000082571 47 1 -0.000133650 -0.000499523 -0.000148513 48 1 0.000038512 0.000001927 0.000016455 49 6 -0.000358181 0.000180300 -0.000031027 50 6 0.000128008 0.000121334 0.000402976 51 1 -0.000170711 0.000436704 0.000121263 52 1 0.000205234 -0.000048482 -0.000069955 53 1 0.000128286 -0.000127555 -0.000426208 54 6 -0.000897253 -0.001139720 0.000138314 55 1 0.000275975 0.000324690 -0.000071613 56 6 0.000498946 -0.000037731 -0.000040696 57 1 0.000032571 0.000020019 0.000212855 58 1 0.000115018 -0.000026423 0.000057664 59 17 -0.000029191 0.000074592 -0.000499494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139720 RMS 0.000246932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt335 Step number 1 out of a maximum of 20 Point Number: 335 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13970 NET REACTION COORDINATE UP TO THIS POINT = 48.31245 # OF POINTS ALONG THE PATH = 335 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.708695 0.066638 -0.249774 2 6 0 -2.450005 0.993154 -0.393024 3 6 0 -1.171259 0.480234 0.313371 4 6 0 -0.851159 -0.943479 -0.163844 5 6 0 -2.053534 -1.873892 0.039712 6 6 0 -3.291468 -1.353341 -0.674449 7 1 0 -2.220778 0.942299 -1.468476 8 1 0 -0.607855 -0.923901 -1.232138 9 1 0 0.022239 -1.334405 0.366549 10 1 0 -1.782223 -2.859716 -0.351228 11 1 0 -2.252106 -2.024275 1.105832 12 1 0 -3.095244 -1.347588 -1.755826 13 6 0 -4.786426 0.543281 -1.237004 14 1 0 -4.382798 0.674234 -2.246499 15 1 0 -5.576483 -0.210360 -1.292774 16 1 0 -5.256177 1.481766 -0.927826 17 6 0 -4.341355 0.052814 1.148178 18 1 0 -4.616804 1.056550 1.484442 19 1 0 -5.259538 -0.539031 1.106874 20 1 0 -3.709723 -0.396720 1.913750 21 6 0 -1.182018 0.538718 1.841181 22 1 0 -0.167526 0.488972 2.245006 23 1 0 -1.661218 1.432902 2.245380 24 1 0 -1.710303 -0.321272 2.250223 25 6 0 -2.721575 2.453995 -0.075661 26 1 0 -3.573411 2.840061 -0.639690 27 1 0 -2.942024 2.614481 0.984091 28 6 0 -1.492450 3.338492 -0.496741 29 1 0 -1.402127 3.279232 -1.584466 30 1 0 -1.655218 4.373467 -0.191046 31 6 0 0.101280 1.439430 -0.285783 32 1 0 -0.057672 1.338765 -1.362773 33 6 0 -0.337288 2.732251 0.165992 34 6 0 0.230028 3.392034 1.349733 35 1 0 -0.512949 3.989759 1.883599 36 1 0 0.766605 2.723588 2.021942 37 1 0 0.967993 4.112771 0.956156 38 6 0 1.515408 0.992830 0.116547 39 1 0 1.500781 0.421724 1.049159 40 7 0 -6.424533 -3.216209 -0.469480 41 1 0 -7.002376 -3.068978 -1.289873 42 1 0 -6.055746 -4.157966 -0.540899 43 1 0 -7.046594 -3.207782 0.330873 44 1 0 -4.144008 -2.025081 -0.518788 45 1 0 2.122499 1.880536 0.324806 46 6 0 2.248517 0.169375 -0.956525 47 1 0 1.768279 -0.805238 -1.078989 48 1 0 2.176344 0.683055 -1.922702 49 6 0 3.706414 -0.019974 -0.589235 50 6 0 4.651203 0.992412 -1.169545 51 1 0 4.342706 2.013563 -0.912679 52 1 0 5.680688 0.868775 -0.835945 53 1 0 4.645048 0.928196 -2.263586 54 6 0 4.044404 -1.030955 0.225736 55 1 0 3.262146 -1.713634 0.552115 56 6 0 5.397031 -1.350299 0.758136 57 1 0 5.403481 -1.344741 1.849630 58 1 0 6.173599 -0.678600 0.400141 59 17 0 5.891909 -3.019851 0.283414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581320 0.1067161 0.0886952 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3102397419 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000049 0.000059 0.000161 Rot= 1.000000 0.000027 0.000029 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98277015 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14469369D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246412 0.000078594 -0.000316273 2 6 0.000027783 0.000008895 0.000207391 3 6 0.000007248 -0.000010136 0.000277301 4 6 0.000408995 0.000174373 0.000293928 5 6 -0.000015452 0.000018325 0.000254661 6 6 -0.000017174 -0.000350036 0.000095224 7 1 -0.000063243 -0.000019698 0.000028735 8 1 0.000010065 -0.000006841 -0.000050148 9 1 -0.000146779 0.000010482 -0.000168238 10 1 -0.000036056 0.000030360 -0.000017998 11 1 0.000000017 -0.000019888 -0.000032532 12 1 -0.000047509 0.000029093 0.000037300 13 6 -0.000261720 -0.000011857 -0.000124679 14 1 -0.000015474 0.000067290 -0.000060467 15 1 0.000143445 0.000172618 0.000034005 16 1 0.000098893 -0.000370243 -0.000067922 17 6 -0.000334805 -0.000095381 -0.000392306 18 1 -0.000059505 0.000112310 0.000092167 19 1 0.000085618 0.000138374 0.000009197 20 1 0.000210483 -0.000073730 0.000184040 21 6 -0.000050727 0.000023271 0.000199239 22 1 -0.000259285 -0.000057783 -0.000102597 23 1 0.000072531 -0.000073478 -0.000039923 24 1 0.000113123 0.000238353 -0.000146881 25 6 -0.000909593 0.000329170 -0.000039182 26 1 0.000528051 -0.000205842 0.000483180 27 1 0.000256045 -0.000091141 -0.000734134 28 6 -0.000299643 0.000364964 -0.000073683 29 1 0.000000832 -0.000013522 -0.000040698 30 1 -0.000021860 -0.000001108 -0.000022259 31 6 0.000099522 -0.000201281 0.000346845 32 1 0.000040139 0.000041823 -0.000183557 33 6 0.000063592 -0.000498090 -0.000018143 34 6 0.000077933 0.000240818 0.000341781 35 1 0.000184679 -0.000129378 -0.000037200 36 1 -0.000220604 0.000216718 -0.000144900 37 1 -0.000034397 -0.000039113 0.000005008 38 6 0.000012830 -0.000111621 -0.000214102 39 1 0.000030102 -0.000025096 -0.000087181 40 7 0.000225979 0.000356454 -0.000280685 41 1 -0.000017343 0.000065015 0.000036199 42 1 0.000101267 -0.000349934 0.000065534 43 1 -0.000248590 -0.000007677 0.000306280 44 1 0.000142316 0.000173230 -0.000045364 45 1 -0.000113932 -0.000089245 -0.000118315 46 6 -0.000603363 -0.000623238 0.000215205 47 1 0.000164541 0.000664385 0.000072868 48 1 0.000090931 0.000012233 0.000082271 49 6 0.000376737 -0.000202433 0.000308629 50 6 -0.000236793 0.000289426 0.000323530 51 1 0.000193802 -0.000440614 -0.000246964 52 1 -0.000061284 -0.000003693 -0.000008680 53 1 -0.000013671 0.000011540 0.000341162 54 6 0.000887926 0.001012193 -0.000277655 55 1 -0.000402043 -0.000395685 0.000132016 56 6 -0.000675179 -0.000405509 -0.000105552 57 1 0.000001810 0.000036549 -0.000034997 58 1 0.000062295 0.000156135 -0.000075642 59 17 0.000200082 -0.000149699 -0.000464840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012193 RMS 0.000249556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt336 Step number 1 out of a maximum of 20 Point Number: 336 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14024 NET REACTION COORDINATE UP TO THIS POINT = 48.45269 # OF POINTS ALONG THE PATH = 336 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.707436 0.066387 -0.252362 2 6 0 -2.449865 0.993396 -0.392717 3 6 0 -1.170280 0.481979 0.315100 4 6 0 -0.849239 -0.942345 -0.160303 5 6 0 -2.052051 -1.872971 0.043985 6 6 0 -3.289018 -1.354496 -0.673444 7 1 0 -2.218887 0.941446 -1.467737 8 1 0 -0.605843 -0.924343 -1.228797 9 1 0 0.023714 -1.332958 0.370397 10 1 0 -1.780196 -2.859748 -0.344219 11 1 0 -2.252485 -2.021133 1.110107 12 1 0 -3.090814 -1.350525 -1.754433 13 6 0 -4.784126 0.540772 -1.242381 14 1 0 -4.378764 0.669430 -2.251777 15 1 0 -5.574217 -0.211832 -1.297798 16 1 0 -5.252986 1.479610 -0.936577 17 6 0 -4.343500 0.054401 1.144308 18 1 0 -4.624364 1.058742 1.477036 19 1 0 -5.259674 -0.539660 1.102445 20 1 0 -3.711303 -0.389706 1.913629 21 6 0 -1.183950 0.541363 1.842893 22 1 0 -0.170514 0.489460 2.247933 23 1 0 -1.661143 1.437106 2.245525 24 1 0 -1.714860 -0.316290 2.251942 25 6 0 -2.723432 2.454461 -0.077583 26 1 0 -3.574643 2.839678 -0.639287 27 1 0 -2.941671 2.614866 0.980641 28 6 0 -1.493605 3.339077 -0.497834 29 1 0 -1.401923 3.279393 -1.585538 30 1 0 -1.655994 4.374080 -0.192203 31 6 0 0.098732 1.435878 -0.283661 32 1 0 -0.058671 1.337740 -1.361878 33 6 0 -0.338778 2.730441 0.166581 34 6 0 0.228306 3.393268 1.349532 35 1 0 -0.512741 3.991840 1.883066 36 1 0 0.765068 2.728217 2.022981 37 1 0 0.965120 4.113047 0.952051 38 6 0 1.514050 0.991556 0.115796 39 1 0 1.501663 0.421961 1.049131 40 7 0 -6.423970 -3.214118 -0.466407 41 1 0 -7.002936 -3.067699 -1.285973 42 1 0 -6.053670 -4.155778 -0.537944 43 1 0 -7.045986 -3.207385 0.335181 44 1 0 -4.141714 -2.025271 -0.518400 45 1 0 2.118643 1.881125 0.320923 46 6 0 2.248060 0.167899 -0.955271 47 1 0 1.767654 -0.804397 -1.076953 48 1 0 2.177604 0.680697 -1.921594 49 6 0 3.707093 -0.019118 -0.586774 50 6 0 4.651758 0.994848 -1.163436 51 1 0 4.349282 2.014733 -0.898636 52 1 0 5.682080 0.864777 -0.835464 53 1 0 4.639665 0.939019 -2.257268 54 6 0 4.045808 -1.030137 0.226227 55 1 0 3.261991 -1.717838 0.547523 56 6 0 5.395850 -1.353512 0.757848 57 1 0 5.401106 -1.351591 1.849438 58 1 0 6.173314 -0.678930 0.403796 59 17 0 5.892619 -3.020967 0.278435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3582398 0.1067205 0.0886955 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.4897349213 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000007 0.000089 0.000128 Rot= 1.000000 0.000037 0.000023 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98278216 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14339231D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148912 -0.000031426 0.000028077 2 6 0.000080308 -0.000218419 -0.000351751 3 6 -0.000480656 -0.000330322 0.000134521 4 6 -0.000386012 -0.000258937 0.000212669 5 6 0.000132820 0.000043034 0.000157799 6 6 0.000246929 0.000071790 0.000031900 7 1 -0.000011362 0.000070353 -0.000028152 8 1 -0.000023996 0.000042222 0.000068472 9 1 0.000005848 0.000022959 -0.000018168 10 1 -0.000003223 0.000039182 -0.000025538 11 1 0.000045080 0.000021291 -0.000054349 12 1 -0.000015942 0.000014786 0.000007062 13 6 0.000607175 -0.000161524 -0.000424146 14 1 -0.000060861 0.000016585 0.000081439 15 1 -0.000130665 -0.000185110 0.000055984 16 1 -0.000211164 0.000192895 0.000136921 17 6 -0.000084233 0.000438556 0.000048789 18 1 0.000194198 -0.000300809 -0.000097251 19 1 -0.000077095 -0.000166725 0.000059178 20 1 -0.000174465 0.000043560 -0.000177431 21 6 0.000106118 0.000220367 0.000046306 22 1 0.000039329 -0.000047788 0.000041959 23 1 -0.000007728 0.000028979 0.000015671 24 1 -0.000052499 -0.000035861 -0.000068420 25 6 0.000754290 -0.000281091 -0.000113558 26 1 -0.000385629 0.000180452 -0.000345522 27 1 -0.000122642 0.000089490 0.000517856 28 6 0.000262758 -0.000398059 0.000095996 29 1 -0.000008783 -0.000001134 0.000016992 30 1 0.000057142 -0.000014518 0.000021947 31 6 0.000178108 0.000728041 -0.000618584 32 1 -0.000028466 -0.000036033 0.000233572 33 6 -0.000487143 0.000565485 0.000072589 34 6 0.000148559 0.000007151 -0.000649636 35 1 -0.000413591 0.000238380 0.000064800 36 1 0.000291167 -0.000380769 0.000227225 37 1 0.000037231 -0.000001517 0.000055253 38 6 -0.000030242 0.000073685 0.000351278 39 1 0.000064973 -0.000005608 0.000106395 40 7 -0.000032168 -0.000019168 0.000513957 41 1 -0.000089927 0.000039502 -0.000088678 42 1 -0.000051451 0.000018051 0.000024182 43 1 0.000231054 0.000023133 -0.000326654 44 1 -0.000065601 -0.000083582 0.000048011 45 1 0.000144463 0.000057204 0.000082307 46 6 0.000461884 0.000525702 0.000263233 47 1 -0.000107334 -0.000664274 -0.000096831 48 1 -0.000031419 0.000149301 -0.000169842 49 6 -0.000382609 0.000395082 -0.000124836 50 6 -0.000196416 0.000037465 0.000251252 51 1 -0.000065386 0.000111180 0.000018850 52 1 0.000054612 -0.000015840 -0.000024835 53 1 0.000112372 -0.000073423 -0.000061500 54 6 -0.001293121 -0.001564058 0.000233761 55 1 0.000811637 0.000838852 -0.000230585 56 6 0.000824792 0.000403230 0.000204525 57 1 0.000022822 -0.000004343 -0.000060270 58 1 -0.000324940 -0.000388972 0.000166832 59 17 0.000070016 -0.000078634 -0.000541023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564058 RMS 0.000295662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt337 Step number 1 out of a maximum of 20 Point Number: 337 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14092 NET REACTION COORDINATE UP TO THIS POINT = 48.59361 # OF POINTS ALONG THE PATH = 337 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.707534 0.064921 -0.254164 2 6 0 -2.449341 0.991877 -0.393460 3 6 0 -1.173026 0.480514 0.316833 4 6 0 -0.850321 -0.943433 -0.156673 5 6 0 -2.052262 -1.873734 0.047256 6 6 0 -3.287571 -1.356020 -0.672828 7 1 0 -2.216973 0.940384 -1.468213 8 1 0 -0.605256 -0.925608 -1.224434 9 1 0 0.022546 -1.332525 0.375355 10 1 0 -1.779587 -2.861121 -0.338324 11 1 0 -2.253851 -2.019349 1.113526 12 1 0 -3.086876 -1.353461 -1.753223 13 6 0 -4.781243 0.537742 -1.247388 14 1 0 -4.373935 0.663952 -2.256211 15 1 0 -5.571652 -0.215777 -1.302474 16 1 0 -5.251443 1.477850 -0.944487 17 6 0 -4.346429 0.055348 1.140959 18 1 0 -4.630163 1.059403 1.468671 19 1 0 -5.260426 -0.543563 1.099073 20 1 0 -3.714206 -0.384002 1.912742 21 6 0 -1.185352 0.543337 1.844095 22 1 0 -0.171866 0.488780 2.249434 23 1 0 -1.660102 1.441531 2.244914 24 1 0 -1.719392 -0.312285 2.254520 25 6 0 -2.722355 2.453044 -0.078097 26 1 0 -3.573743 2.838125 -0.641981 27 1 0 -2.942618 2.614162 0.980522 28 6 0 -1.493772 3.338149 -0.497972 29 1 0 -1.401735 3.278111 -1.585610 30 1 0 -1.657811 4.373113 -0.193420 31 6 0 0.101734 1.441923 -0.284494 32 1 0 -0.057345 1.338910 -1.361004 33 6 0 -0.338536 2.733779 0.166000 34 6 0 0.228411 3.396236 1.348479 35 1 0 -0.514193 3.997695 1.879614 36 1 0 0.763270 2.729302 2.024487 37 1 0 0.967262 4.114134 0.951473 38 6 0 1.515329 0.994577 0.118695 39 1 0 1.502361 0.426059 1.053002 40 7 0 -6.422951 -3.213097 -0.463834 41 1 0 -7.002283 -3.066891 -1.283718 42 1 0 -6.053135 -4.155174 -0.535090 43 1 0 -7.044365 -3.204361 0.337292 44 1 0 -4.140300 -2.027162 -0.518161 45 1 0 2.122621 1.882743 0.323689 46 6 0 2.247438 0.169383 -0.951992 47 1 0 1.766827 -0.804779 -1.073583 48 1 0 2.176573 0.682687 -1.919063 49 6 0 3.705652 -0.019074 -0.584658 50 6 0 4.649966 0.995863 -1.158573 51 1 0 4.350696 2.014802 -0.885592 52 1 0 5.681234 0.861291 -0.834806 53 1 0 4.634664 0.947106 -2.252942 54 6 0 4.043993 -1.034675 0.224740 55 1 0 3.262976 -1.718039 0.547602 56 6 0 5.395864 -1.355500 0.757172 57 1 0 5.400712 -1.356601 1.848535 58 1 0 6.172015 -0.681497 0.404128 59 17 0 5.893504 -3.021932 0.274137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580792 0.1067377 0.0886875 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3942992978 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000006 0.000036 0.000166 Rot= 1.000000 0.000030 0.000024 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98279659 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14314008D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128611 0.000010966 -0.000124895 2 6 -0.000045250 0.000303092 -0.000118753 3 6 0.000493035 0.000346740 0.000091711 4 6 0.000511366 0.000329881 0.000228674 5 6 -0.000077993 0.000009759 0.000423411 6 6 -0.000033923 -0.000235229 0.000120025 7 1 -0.000030584 -0.000018638 0.000039544 8 1 -0.000032178 -0.000060877 -0.000158899 9 1 -0.000014730 -0.000008759 -0.000019674 10 1 -0.000007350 -0.000036580 -0.000088485 11 1 -0.000019130 -0.000031366 -0.000066562 12 1 -0.000074218 0.000025242 -0.000075535 13 6 -0.000267800 -0.000112063 -0.000322403 14 1 -0.000044071 0.000028472 0.000052857 15 1 0.000207273 0.000236480 0.000024331 16 1 0.000050041 -0.000290344 -0.000016821 17 6 -0.000241980 -0.000452096 -0.000245537 18 1 -0.000111592 0.000204637 0.000161162 19 1 0.000293438 0.000271726 0.000090526 20 1 -0.000094553 0.000005653 -0.000065078 21 6 -0.000147704 0.000202855 0.000167371 22 1 -0.000142625 -0.000038732 -0.000099601 23 1 0.000103987 -0.000166409 -0.000024978 24 1 0.000113135 0.000151738 -0.000106734 25 6 -0.000477063 0.000060329 -0.000200557 26 1 0.000149320 -0.000090188 0.000170070 27 1 0.000016115 -0.000041616 -0.000071009 28 6 -0.000336596 0.000310047 -0.000408966 29 1 -0.000027150 0.000040004 -0.000001920 30 1 -0.000040169 0.000078988 0.000001747 31 6 0.000008532 -0.000908932 0.000704841 32 1 -0.000027494 0.000002187 -0.000264498 33 6 0.000211546 -0.000513936 0.000143799 34 6 -0.000086702 0.000237930 0.000662613 35 1 0.000396499 -0.000329446 -0.000183272 36 1 -0.000322587 0.000434338 -0.000469708 37 1 0.000082109 -0.000024021 0.000137622 38 6 -0.000154377 0.000335327 0.000138139 39 1 -0.000166843 0.000023619 -0.000088428 40 7 0.000180843 -0.000042574 -0.000385571 41 1 0.000145762 -0.000006994 0.000205814 42 1 -0.000165401 0.000175241 0.000119203 43 1 -0.000108606 -0.000067495 0.000185432 44 1 -0.000017120 0.000020355 -0.000045897 45 1 -0.000065012 0.000010846 0.000000796 46 6 -0.000125635 -0.000276229 -0.000425569 47 1 0.000173686 0.000465891 0.000034380 48 1 0.000007589 -0.000203237 0.000302573 49 6 -0.000021531 -0.001005392 0.000519455 50 6 0.000218230 0.000246685 0.000233504 51 1 -0.000005997 0.000000100 -0.000094775 52 1 -0.000039965 0.000050313 -0.000064523 53 1 0.000048084 -0.000061553 0.000111887 54 6 0.001369590 0.001823585 -0.000513036 55 1 -0.001152861 -0.001060001 0.000340018 56 6 -0.000681784 -0.000661273 -0.000088595 57 1 0.000000403 0.000111652 0.000059885 58 1 0.000312220 0.000376392 -0.000130875 59 17 0.000187160 -0.000187089 -0.000500236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823585 RMS 0.000322895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt338 Step number 1 out of a maximum of 20 Point Number: 338 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13942 NET REACTION COORDINATE UP TO THIS POINT = 48.73303 # OF POINTS ALONG THE PATH = 338 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.707047 0.064541 -0.255507 2 6 0 -2.449618 0.992589 -0.395398 3 6 0 -1.171107 0.483239 0.316756 4 6 0 -0.848593 -0.942320 -0.153332 5 6 0 -2.051278 -1.872935 0.051601 6 6 0 -3.286474 -1.357674 -0.671237 7 1 0 -2.216580 0.940041 -1.469789 8 1 0 -0.603202 -0.928522 -1.221361 9 1 0 0.022961 -1.330394 0.381212 10 1 0 -1.777672 -2.861311 -0.331451 11 1 0 -2.254738 -2.016489 1.117755 12 1 0 -3.084672 -1.357299 -1.751731 13 6 0 -4.779802 0.534634 -1.252017 14 1 0 -4.369422 0.657714 -2.260110 15 1 0 -5.569703 -0.218138 -1.307631 16 1 0 -5.250273 1.475177 -0.953605 17 6 0 -4.348874 0.056130 1.138263 18 1 0 -4.638498 1.060728 1.462885 19 1 0 -5.260603 -0.544378 1.095617 20 1 0 -3.718342 -0.379134 1.912828 21 6 0 -1.185201 0.547207 1.844108 22 1 0 -0.172460 0.490338 2.249871 23 1 0 -1.657810 1.446626 2.244112 24 1 0 -1.721732 -0.306332 2.254636 25 6 0 -2.724669 2.453380 -0.081050 26 1 0 -3.575064 2.837317 -0.646362 27 1 0 -2.947014 2.614034 0.977278 28 6 0 -1.494897 3.338788 -0.499460 29 1 0 -1.401636 3.278363 -1.586973 30 1 0 -1.658853 4.373938 -0.195095 31 6 0 0.099688 1.437996 -0.280897 32 1 0 -0.056402 1.337910 -1.359304 33 6 0 -0.340032 2.732103 0.166953 34 6 0 0.228660 3.396499 1.348402 35 1 0 -0.512163 3.999646 1.877365 36 1 0 0.762124 2.729286 2.022229 37 1 0 0.971413 4.111445 0.952858 38 6 0 1.514812 0.995961 0.121917 39 1 0 1.501266 0.429050 1.057127 40 7 0 -6.422169 -3.211917 -0.461605 41 1 0 -7.001153 -3.065444 -1.281026 42 1 0 -6.054612 -4.153765 -0.532697 43 1 0 -7.043079 -3.201955 0.340368 44 1 0 -4.139057 -2.028864 -0.516902 45 1 0 2.120495 1.885350 0.325611 46 6 0 2.247978 0.170496 -0.950389 47 1 0 1.768182 -0.802826 -1.070850 48 1 0 2.174634 0.683892 -1.915777 49 6 0 3.705337 -0.020639 -0.583927 50 6 0 4.650071 0.998572 -1.153211 51 1 0 4.354323 2.016133 -0.868150 52 1 0 5.682553 0.858576 -0.835554 53 1 0 4.629504 0.959628 -2.247559 54 6 0 4.044599 -1.034637 0.224328 55 1 0 3.260711 -1.726410 0.540197 56 6 0 5.394774 -1.358707 0.756459 57 1 0 5.398009 -1.362535 1.848034 58 1 0 6.171752 -0.681595 0.407282 59 17 0 5.894197 -3.023078 0.269800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3581351 0.1067397 0.0886820 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.4410433284 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000042 0.000066 0.000136 Rot= 1.000000 0.000028 0.000024 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98280155 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14433620D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096416 -0.000165668 -0.000433832 2 6 0.000225627 -0.000319313 0.000366366 3 6 -0.000227871 -0.000264918 -0.000008414 4 6 -0.000361156 -0.000214289 0.000197420 5 6 0.000051965 0.000078320 0.000207496 6 6 0.000373477 0.000074396 0.000005186 7 1 0.000036472 -0.000001576 -0.000041046 8 1 0.000039141 0.000091576 0.000053844 9 1 0.000138813 -0.000038221 -0.000061165 10 1 -0.000028192 0.000093546 -0.000040556 11 1 0.000049055 0.000009144 -0.000025189 12 1 -0.000044611 0.000073869 0.000103716 13 6 0.000581407 -0.000158657 -0.000463242 14 1 -0.000124178 0.000061614 0.000083525 15 1 -0.000138682 -0.000199221 0.000089991 16 1 -0.000124396 0.000133612 0.000168278 17 6 -0.000360540 0.000812160 -0.000285367 18 1 0.000258006 -0.000369293 -0.000016317 19 1 -0.000204333 -0.000193509 -0.000000085 20 1 0.000241534 -0.000107670 0.000213325 21 6 -0.000434780 0.000089735 0.000093227 22 1 0.000081695 -0.000035563 0.000054856 23 1 0.000018005 -0.000005270 0.000017088 24 1 -0.000004843 -0.000012484 -0.000007943 25 6 0.000027470 0.000033894 -0.000077060 26 1 -0.000043165 0.000068507 0.000004559 27 1 0.000077037 0.000018611 -0.000124402 28 6 0.000215006 -0.000398811 0.000355091 29 1 0.000035084 -0.000012423 0.000013153 30 1 0.000080010 -0.000025631 0.000026228 31 6 0.000008022 0.000602846 -0.000737250 32 1 0.000048822 -0.000050471 0.000343554 33 6 -0.000019104 0.000882897 -0.000247149 34 6 -0.000120617 0.000179218 -0.000856876 35 1 -0.000103862 0.000111352 0.000333273 36 1 0.000081894 -0.000302829 0.000583379 37 1 -0.000220780 -0.000059619 -0.000146842 38 6 0.000088507 -0.000464808 -0.000173020 39 1 0.000174853 -0.000150736 -0.000173239 40 7 -0.000077281 0.000609538 0.000269028 41 1 -0.000180959 0.000140160 -0.000115361 42 1 0.000246850 -0.000676997 0.000093085 43 1 0.000054864 -0.000022064 -0.000124315 44 1 -0.000062769 0.000010763 0.000077436 45 1 -0.000076581 0.000051844 -0.000050986 46 6 -0.000474273 -0.000089683 0.000983196 47 1 -0.000368533 -0.000200937 -0.000094458 48 1 0.000165606 0.000148693 -0.000385214 49 6 0.000532225 0.001658999 -0.000366238 50 6 -0.000240174 0.000278142 0.000770308 51 1 0.000127733 -0.000482888 -0.000324517 52 1 -0.000065257 0.000029782 -0.000051900 53 1 0.000033024 0.000000972 -0.000042017 54 6 -0.001512392 -0.002521466 0.000625908 55 1 0.001320373 0.001297252 -0.000291428 56 6 0.000363261 0.000208354 0.000168983 57 1 0.000013646 0.000056387 -0.000053555 58 1 -0.000188244 -0.000221744 0.000088311 59 17 0.000114506 -0.000139426 -0.000570826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521466 RMS 0.000394096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt339 Step number 1 out of a maximum of 20 Point Number: 339 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13812 NET REACTION COORDINATE UP TO THIS POINT = 48.87115 # OF POINTS ALONG THE PATH = 339 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.706605 0.063877 -0.257794 2 6 0 -2.448356 0.991419 -0.394011 3 6 0 -1.171788 0.482373 0.319298 4 6 0 -0.848165 -0.942874 -0.149981 5 6 0 -2.050621 -1.872605 0.055134 6 6 0 -3.284362 -1.358299 -0.670279 7 1 0 -2.213270 0.938668 -1.468147 8 1 0 -0.601645 -0.928470 -1.217560 9 1 0 0.024525 -1.329814 0.384618 10 1 0 -1.776860 -2.861581 -0.325597 11 1 0 -2.254916 -2.013659 1.121564 12 1 0 -3.081212 -1.359768 -1.750288 13 6 0 -4.777190 0.532131 -1.256994 14 1 0 -4.365711 0.653046 -2.264631 15 1 0 -5.567172 -0.221854 -1.311647 16 1 0 -5.248776 1.473500 -0.960857 17 6 0 -4.351420 0.057841 1.135025 18 1 0 -4.642201 1.061718 1.456447 19 1 0 -5.261596 -0.545844 1.092320 20 1 0 -3.720653 -0.373666 1.912299 21 6 0 -1.188611 0.548059 1.846616 22 1 0 -0.176123 0.488536 2.253781 23 1 0 -1.658330 1.449865 2.244859 24 1 0 -1.728212 -0.302982 2.257911 25 6 0 -2.724669 2.452681 -0.081502 26 1 0 -3.574831 2.836045 -0.648033 27 1 0 -2.947809 2.614568 0.976107 28 6 0 -1.495100 3.338290 -0.499248 29 1 0 -1.401711 3.278225 -1.586781 30 1 0 -1.659865 4.373475 -0.195250 31 6 0 0.099434 1.440223 -0.282411 32 1 0 -0.058260 1.336578 -1.359010 33 6 0 -0.339674 2.734748 0.165738 34 6 0 0.227308 3.399260 1.346894 35 1 0 -0.512580 4.004054 1.876365 36 1 0 0.759917 2.733993 2.025825 37 1 0 0.968959 4.113430 0.948696 38 6 0 1.513806 0.995463 0.120087 39 1 0 1.502191 0.429499 1.055871 40 7 0 -6.421552 -3.210391 -0.459036 41 1 0 -7.000838 -3.063298 -1.278476 42 1 0 -6.053795 -4.153311 -0.530693 43 1 0 -7.042054 -3.200594 0.343120 44 1 0 -4.137403 -2.029349 -0.515191 45 1 0 2.119177 1.886048 0.322192 46 6 0 2.246503 0.169534 -0.948626 47 1 0 1.764005 -0.802781 -1.070679 48 1 0 2.178176 0.681936 -1.915931 49 6 0 3.705830 -0.017698 -0.580165 50 6 0 4.650179 1.001240 -1.146849 51 1 0 4.359757 2.017474 -0.856617 52 1 0 5.683478 0.856198 -0.834623 53 1 0 4.625249 0.969350 -2.241507 54 6 0 4.043608 -1.038754 0.223067 55 1 0 3.262299 -1.725803 0.539728 56 6 0 5.394412 -1.361265 0.756004 57 1 0 5.396995 -1.367492 1.847258 58 1 0 6.170742 -0.683298 0.408778 59 17 0 5.895359 -3.024204 0.265547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580591 0.1067459 0.0886729 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.4004898902 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000024 0.000072 0.000143 Rot= 1.000000 0.000030 0.000019 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98282420 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14423055D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076361 -0.000062854 0.000156370 2 6 -0.000289270 0.000069058 -0.000396990 3 6 -0.000252598 0.000294079 0.000033723 4 6 0.000346870 0.000102407 0.000411917 5 6 0.000035538 -0.000006454 0.000368897 6 6 -0.000108758 -0.000276757 0.000166015 7 1 -0.000041258 0.000029060 0.000030223 8 1 -0.000060493 -0.000012005 -0.000096902 9 1 -0.000223132 0.000003272 -0.000125193 10 1 -0.000018702 -0.000047223 -0.000081331 11 1 -0.000002304 -0.000028322 -0.000122807 12 1 -0.000027192 0.000034294 -0.000020636 13 6 -0.000040479 -0.000230915 -0.000248396 14 1 -0.000048811 0.000084955 -0.000041769 15 1 0.000216127 0.000224820 0.000058993 16 1 0.000033156 -0.000195862 0.000041353 17 6 -0.000000604 -0.000321502 -0.000366684 18 1 -0.000108933 0.000359603 0.000151315 19 1 -0.000000284 0.000070143 0.000053460 20 1 -0.000001308 -0.000060705 -0.000083244 21 6 0.000364898 0.000420476 0.000008250 22 1 -0.000107496 -0.000023300 -0.000015399 23 1 0.000007145 -0.000081845 -0.000040221 24 1 -0.000038631 -0.000109604 -0.000079034 25 6 0.000063576 -0.000142120 -0.000201868 26 1 0.000108599 -0.000050987 0.000064451 27 1 0.000011239 0.000017433 0.000103332 28 6 -0.000264783 0.000434070 -0.000323158 29 1 -0.000027250 -0.000005185 -0.000021165 30 1 -0.000009131 -0.000026412 -0.000009462 31 6 0.000135166 -0.000096638 0.000735634 32 1 -0.000094895 0.000056844 -0.000333223 33 6 -0.000167547 -0.000767789 0.000087834 34 6 0.000298591 0.000037945 0.000495647 35 1 -0.000077870 -0.000032995 -0.000120065 36 1 -0.000168399 0.000145042 -0.000447084 37 1 0.000127275 0.000070967 0.000052952 38 6 0.000021138 0.000871859 0.000513662 39 1 -0.000119086 -0.000004389 -0.000029164 40 7 0.000254403 -0.000189976 -0.000051866 41 1 -0.000051594 0.000062880 0.000085801 42 1 -0.000142781 0.000223173 0.000146223 43 1 -0.000018249 -0.000043676 -0.000057823 44 1 0.000126698 0.000099196 -0.000062451 45 1 -0.000094793 -0.000267812 0.000039865 46 6 0.000731861 0.000268958 -0.000414604 47 1 0.000329497 -0.000120659 0.000057431 48 1 -0.000168259 0.000004822 0.000087752 49 6 -0.000744545 -0.001703857 0.000577696 50 6 0.000144274 0.000072626 0.000130324 51 1 -0.000137202 0.000267958 0.000053785 52 1 0.000006408 0.000016129 0.000017831 53 1 0.000059822 -0.000147687 0.000026669 54 6 0.000928836 0.001802217 -0.000654578 55 1 -0.000816690 -0.000704784 0.000198005 56 6 -0.000156928 -0.000262243 -0.000098562 57 1 0.000001038 0.000044897 0.000155319 58 1 0.000006976 0.000037646 -0.000044334 59 17 0.000194762 -0.000202276 -0.000522716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802217 RMS 0.000310220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt340 Step number 1 out of a maximum of 20 Point Number: 340 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13406 NET REACTION COORDINATE UP TO THIS POINT = 49.00521 # OF POINTS ALONG THE PATH = 340 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.706092 0.062612 -0.259639 2 6 0 -2.449207 0.991331 -0.396272 3 6 0 -1.173283 0.483831 0.319467 4 6 0 -0.848311 -0.942203 -0.146780 5 6 0 -2.050295 -1.872923 0.058630 6 6 0 -3.283060 -1.360082 -0.669173 7 1 0 -2.212364 0.937918 -1.469780 8 1 0 -0.602044 -0.929317 -1.214588 9 1 0 0.023749 -1.328462 0.388429 10 1 0 -1.775424 -2.862193 -0.320889 11 1 0 -2.256144 -2.012912 1.124652 12 1 0 -3.077784 -1.362597 -1.748709 13 6 0 -4.774522 0.529070 -1.261726 14 1 0 -4.361881 0.649032 -2.269461 15 1 0 -5.564081 -0.224310 -1.316266 16 1 0 -5.246029 1.470492 -0.967290 17 6 0 -4.353678 0.058675 1.131347 18 1 0 -4.649287 1.063293 1.449707 19 1 0 -5.262036 -0.547768 1.088489 20 1 0 -3.722919 -0.368772 1.910908 21 6 0 -1.190186 0.551340 1.846646 22 1 0 -0.178577 0.488632 2.255406 23 1 0 -1.657775 1.454442 2.243981 24 1 0 -1.733734 -0.298280 2.257291 25 6 0 -2.725012 2.452311 -0.083829 26 1 0 -3.574855 2.835221 -0.650282 27 1 0 -2.948738 2.614099 0.973807 28 6 0 -1.495974 3.338601 -0.500979 29 1 0 -1.401370 3.277617 -1.588406 30 1 0 -1.661167 4.373632 -0.197335 31 6 0 0.100026 1.440362 -0.279146 32 1 0 -0.056708 1.337421 -1.356800 33 6 0 -0.341164 2.734213 0.166820 34 6 0 0.225057 3.401956 1.347377 35 1 0 -0.515221 4.009172 1.873527 36 1 0 0.755809 2.737063 2.026755 37 1 0 0.968255 4.114150 0.947067 38 6 0 1.514713 0.997950 0.124459 39 1 0 1.502457 0.431585 1.060291 40 7 0 -6.421198 -3.208900 -0.455265 41 1 0 -7.002415 -3.062989 -1.273662 42 1 0 -6.052367 -4.151109 -0.525860 43 1 0 -7.041088 -3.199442 0.347304 44 1 0 -4.136010 -2.030371 -0.515068 45 1 0 2.119248 1.888229 0.326269 46 6 0 2.248258 0.171469 -0.946684 47 1 0 1.767291 -0.801887 -1.068161 48 1 0 2.177154 0.685326 -1.912931 49 6 0 3.705214 -0.020419 -0.579328 50 6 0 4.650529 1.001734 -1.141777 51 1 0 4.360254 2.016992 -0.845361 52 1 0 5.684328 0.854851 -0.831049 53 1 0 4.624378 0.973773 -2.236161 54 6 0 4.044358 -1.038662 0.223743 55 1 0 3.261663 -1.729452 0.537107 56 6 0 5.394297 -1.364002 0.755992 57 1 0 5.395779 -1.374244 1.847767 58 1 0 6.170620 -0.685002 0.411196 59 17 0 5.896446 -3.025645 0.260159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3580115 0.1067379 0.0886546 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3737905272 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000051 0.000064 0.000177 Rot= 1.000000 0.000035 0.000026 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98284502 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14604860D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007370 0.000124525 -0.000268713 2 6 0.000356109 -0.000061207 0.000122098 3 6 0.000386791 -0.000111709 0.000328964 4 6 -0.000025939 0.000029086 0.000083251 5 6 0.000096892 0.000049385 0.000188054 6 6 0.000250851 0.000029965 0.000037679 7 1 -0.000056333 0.000015853 -0.000074597 8 1 0.000010596 -0.000023461 0.000001296 9 1 0.000045546 0.000027517 -0.000000597 10 1 -0.000010052 0.000025107 -0.000031971 11 1 0.000020896 -0.000031494 0.000045433 12 1 -0.000037272 0.000007620 -0.000076157 13 6 0.000226613 -0.000091384 -0.000497186 14 1 -0.000082565 0.000006101 0.000248340 15 1 -0.000144895 -0.000100112 0.000001967 16 1 -0.000129869 0.000071139 0.000068654 17 6 -0.000262557 0.000258978 0.000019784 18 1 0.000177065 -0.000250790 -0.000038792 19 1 0.000029083 0.000033744 0.000042244 20 1 -0.000076434 -0.000018909 -0.000038156 21 6 -0.000279105 -0.000155494 0.000196228 22 1 -0.000084829 -0.000027673 -0.000117024 23 1 -0.000042460 0.000016698 0.000014774 24 1 0.000220345 0.000227417 -0.000080879 25 6 -0.000166822 0.000068222 -0.000075954 26 1 -0.000166178 0.000105198 -0.000075359 27 1 0.000012243 -0.000021316 0.000018469 28 6 0.000155040 -0.000383399 -0.000034638 29 1 0.000027762 0.000036262 0.000031728 30 1 0.000009371 0.000046924 0.000004444 31 6 -0.000183025 0.000056828 -0.000364579 32 1 0.000070089 -0.000016926 0.000128436 33 6 -0.000202280 0.000538826 0.000014623 34 6 0.000008237 0.000186845 -0.000418248 35 1 0.000020405 -0.000103700 -0.000010394 36 1 0.000099606 -0.000033235 0.000088195 37 1 -0.000091670 -0.000143511 0.000196773 38 6 0.000017091 -0.000468073 -0.000073774 39 1 0.000014456 0.000031246 -0.000228102 40 7 0.000004584 0.000142589 -0.000003654 41 1 0.000094384 -0.000036056 0.000058444 42 1 -0.000056689 -0.000052167 0.000001857 43 1 -0.000005099 -0.000006020 0.000064659 44 1 -0.000179121 -0.000162060 0.000029033 45 1 0.000120629 0.000101923 0.000094958 46 6 -0.000611774 -0.000040790 0.000370107 47 1 -0.000135891 0.000178717 -0.000009493 48 1 0.000088438 -0.000098425 0.000053564 49 6 0.000596201 0.001415648 -0.000187954 50 6 -0.000044655 -0.000013888 0.000534976 51 1 -0.000010095 -0.000153008 -0.000195774 52 1 -0.000191934 0.000027329 -0.000032495 53 1 0.000100051 0.000042979 -0.000174166 54 6 -0.000537521 -0.001498079 0.000456793 55 1 0.000310568 0.000283947 -0.000003644 56 6 0.000023894 -0.000274618 0.000251775 57 1 0.000061450 0.000069638 -0.000234099 58 1 0.000131041 0.000077518 0.000027598 59 17 0.000036108 0.000043735 -0.000478796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498079 RMS 0.000236408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt341 Step number 1 out of a maximum of 20 Point Number: 341 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13582 NET REACTION COORDINATE UP TO THIS POINT = 49.14103 # OF POINTS ALONG THE PATH = 341 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.706121 0.062730 -0.261414 2 6 0 -2.448441 0.991157 -0.396750 3 6 0 -1.172094 0.484692 0.320792 4 6 0 -0.847222 -0.941667 -0.144204 5 6 0 -2.049374 -1.872144 0.060938 6 6 0 -3.282359 -1.360704 -0.668474 7 1 0 -2.211792 0.937222 -1.470397 8 1 0 -0.600254 -0.930200 -1.211909 9 1 0 0.024228 -1.327483 0.392118 10 1 0 -1.773871 -2.861379 -0.318308 11 1 0 -2.255799 -2.012235 1.126979 12 1 0 -3.077100 -1.365308 -1.748211 13 6 0 -4.774390 0.527070 -1.265393 14 1 0 -4.360259 0.645924 -2.272125 15 1 0 -5.563459 -0.227527 -1.319747 16 1 0 -5.247479 1.468860 -0.972642 17 6 0 -4.355675 0.059574 1.129145 18 1 0 -4.649176 1.063372 1.447560 19 1 0 -5.263942 -0.545838 1.085566 20 1 0 -3.726961 -0.369003 1.908781 21 6 0 -1.191100 0.553829 1.847782 22 1 0 -0.179903 0.491111 2.256770 23 1 0 -1.658920 1.457639 2.243435 24 1 0 -1.734702 -0.294729 2.258754 25 6 0 -2.726755 2.452525 -0.086224 26 1 0 -3.576648 2.834938 -0.653478 27 1 0 -2.950429 2.615045 0.971055 28 6 0 -1.497258 3.338191 -0.503443 29 1 0 -1.401639 3.276312 -1.590757 30 1 0 -1.663203 4.373662 -0.201668 31 6 0 0.099339 1.441891 -0.280021 32 1 0 -0.055751 1.337235 -1.357724 33 6 0 -0.342535 2.736061 0.164930 34 6 0 0.224229 3.402474 1.345358 35 1 0 -0.515823 4.012076 1.868809 36 1 0 0.752009 2.736253 2.026345 37 1 0 0.971399 4.111391 0.948276 38 6 0 1.513775 0.999247 0.127151 39 1 0 1.499275 0.434176 1.063020 40 7 0 -6.419499 -3.209348 -0.451851 41 1 0 -7.000195 -3.063386 -1.270285 42 1 0 -6.051801 -4.151892 -0.522074 43 1 0 -7.039224 -3.199846 0.350921 44 1 0 -4.135285 -2.032511 -0.512892 45 1 0 2.120032 1.888534 0.330736 46 6 0 2.247966 0.173418 -0.941189 47 1 0 1.766688 -0.799550 -1.062596 48 1 0 2.178485 0.685719 -1.907684 49 6 0 3.706316 -0.017046 -0.573878 50 6 0 4.651033 1.004323 -1.134999 51 1 0 4.357361 2.018731 -0.844548 52 1 0 5.684042 0.860306 -0.820911 53 1 0 4.628786 0.972507 -2.229111 54 6 0 4.043978 -1.043163 0.223648 55 1 0 3.262263 -1.735005 0.535416 56 6 0 5.394389 -1.368397 0.755021 57 1 0 5.396519 -1.380875 1.846232 58 1 0 6.170584 -0.687142 0.412383 59 17 0 5.897210 -3.027638 0.254791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3579393 0.1067375 0.0886337 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3072045627 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000019 -0.000024 0.000167 Rot= 1.000000 0.000034 0.000021 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98286400 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14524129D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162055 -0.000198404 0.000012359 2 6 -0.000222050 -0.000031154 -0.000036632 3 6 -0.000413653 0.000218524 -0.000257980 4 6 -0.000047644 0.000049639 0.000060166 5 6 -0.000056994 0.000009058 0.000100058 6 6 -0.000053036 -0.000397132 0.000193356 7 1 0.000090220 -0.000003961 0.000039619 8 1 0.000023683 0.000036425 0.000045991 9 1 0.000104969 -0.000029448 0.000014040 10 1 -0.000018919 0.000019215 0.000002820 11 1 0.000007614 0.000030597 -0.000052405 12 1 -0.000014687 0.000011212 0.000064632 13 6 0.000119404 -0.000010618 -0.000019031 14 1 -0.000040388 0.000061381 -0.000068401 15 1 0.000117304 0.000113090 0.000022945 16 1 0.000039525 -0.000231387 -0.000020724 17 6 0.000193326 -0.000118582 -0.000552744 18 1 -0.000126406 0.000517374 0.000147491 19 1 -0.000344446 -0.000117009 -0.000038786 20 1 0.000309977 -0.000204998 0.000283898 21 6 -0.000081672 0.000264105 -0.000121098 22 1 0.000063945 0.000010553 0.000063763 23 1 0.000014761 -0.000033456 0.000015465 24 1 -0.000053612 -0.000135582 0.000024920 25 6 0.000219460 -0.000209135 -0.000197688 26 1 0.000018489 -0.000048583 -0.000013375 27 1 -0.000062436 0.000027175 0.000166073 28 6 -0.000080366 0.000210285 -0.000217460 29 1 -0.000024395 -0.000017260 0.000034127 30 1 0.000021390 0.000075391 0.000046351 31 6 0.000320116 -0.000159896 0.000223667 32 1 0.000014171 -0.000040178 0.000185491 33 6 0.000237937 -0.000184486 -0.000082485 34 6 -0.000181506 0.000215328 0.000050413 35 1 0.000087532 -0.000033240 0.000178534 36 1 -0.000146274 0.000034725 -0.000039307 37 1 0.000039748 0.000103375 -0.000082380 38 6 -0.000137796 0.000589392 0.000029967 39 1 -0.000045021 -0.000264443 0.000065045 40 7 0.000096613 0.000093122 0.000259859 41 1 -0.000087228 0.000027271 -0.000082950 42 1 0.000055322 -0.000159377 -0.000043050 43 1 -0.000032765 0.000080644 -0.000014564 44 1 0.000309514 0.000358610 -0.000092647 45 1 -0.000260891 0.000078949 -0.000010791 46 6 0.000346721 -0.000355315 0.000065837 47 1 0.000046435 -0.000032411 -0.000046716 48 1 -0.000066383 0.000168839 -0.000326556 49 6 -0.000376219 -0.001882140 0.001227392 50 6 0.000351151 -0.000402259 0.000264473 51 1 -0.000148363 0.000718954 0.000144600 52 1 -0.000108799 0.000062913 0.000077812 53 1 0.000086166 0.000002049 -0.000414395 54 6 -0.000169182 0.001230739 -0.000677050 55 1 -0.000002968 0.000245124 -0.000148754 56 6 0.000253724 0.000055162 -0.000126311 57 1 -0.000007835 0.000002973 0.000158603 58 1 -0.000206064 -0.000187437 0.000052719 59 17 0.000190839 -0.000234299 -0.000538203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882140 RMS 0.000269965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt342 Step number 1 out of a maximum of 20 Point Number: 342 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13966 NET REACTION COORDINATE UP TO THIS POINT = 49.28069 # OF POINTS ALONG THE PATH = 342 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.705823 0.062009 -0.262618 2 6 0 -2.448985 0.990990 -0.397796 3 6 0 -1.174499 0.485249 0.321784 4 6 0 -0.847290 -0.941178 -0.141047 5 6 0 -2.049019 -1.872183 0.063763 6 6 0 -3.280814 -1.361643 -0.667329 7 1 0 -2.209457 0.936450 -1.470820 8 1 0 -0.598320 -0.930265 -1.208123 9 1 0 0.024695 -1.325247 0.397040 10 1 0 -1.773060 -2.861632 -0.314216 11 1 0 -2.256678 -2.010860 1.129577 12 1 0 -3.074256 -1.367419 -1.746693 13 6 0 -4.772823 0.524929 -1.268570 14 1 0 -4.358091 0.643436 -2.275415 15 1 0 -5.561496 -0.229408 -1.323319 16 1 0 -5.246316 1.466508 -0.977504 17 6 0 -4.357087 0.060381 1.126741 18 1 0 -4.652742 1.065264 1.443798 19 1 0 -5.265605 -0.545393 1.082005 20 1 0 -3.728678 -0.367328 1.908253 21 6 0 -1.194983 0.555959 1.848681 22 1 0 -0.184500 0.495094 2.259523 23 1 0 -1.664272 1.458922 2.243835 24 1 0 -1.737889 -0.293002 2.259291 25 6 0 -2.726621 2.452341 -0.088425 26 1 0 -3.575888 2.833738 -0.658434 27 1 0 -2.953310 2.616127 0.968842 28 6 0 -1.497018 3.338003 -0.505623 29 1 0 -1.400542 3.272708 -1.592513 30 1 0 -1.663960 4.374140 -0.206996 31 6 0 0.099776 1.440895 -0.277073 32 1 0 -0.055768 1.333380 -1.353854 33 6 0 -0.342495 2.737125 0.165179 34 6 0 0.222973 3.407751 1.344579 35 1 0 -0.514544 4.023024 1.865071 36 1 0 0.745766 2.740753 2.029588 37 1 0 0.975107 4.111549 0.945312 38 6 0 1.513491 0.998882 0.129406 39 1 0 1.498705 0.430771 1.064590 40 7 0 -6.418598 -3.208652 -0.449900 41 1 0 -7.000849 -3.064293 -1.267931 42 1 0 -6.052583 -4.151885 -0.519273 43 1 0 -7.037246 -3.195837 0.353734 44 1 0 -4.133699 -2.031433 -0.513115 45 1 0 2.116479 1.890440 0.334303 46 6 0 2.248478 0.172685 -0.940443 47 1 0 1.765655 -0.798864 -1.062982 48 1 0 2.180199 0.687095 -1.907297 49 6 0 3.705610 -0.020047 -0.571422 50 6 0 4.651173 1.005988 -1.128341 51 1 0 4.345097 2.020449 -0.846437 52 1 0 5.682497 0.872271 -0.801552 53 1 0 4.641210 0.965874 -2.222874 54 6 0 4.045026 -1.042355 0.225406 55 1 0 3.263245 -1.734183 0.535560 56 6 0 5.395615 -1.370415 0.754532 57 1 0 5.399137 -1.388162 1.846043 58 1 0 6.170448 -0.690499 0.411899 59 17 0 5.898160 -3.028802 0.249026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578569 0.1067310 0.0886137 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2143178984 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000054 0.000084 0.000166 Rot= 1.000000 0.000044 0.000028 0.000001 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98287961 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14749410D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124383 0.000019500 -0.000292156 2 6 0.000226859 -0.000024947 0.000021863 3 6 0.000395154 0.000156456 0.000243379 4 6 0.000217879 -0.000074525 0.000381420 5 6 0.000066623 0.000012908 0.000119960 6 6 0.000286797 0.000229019 -0.000134934 7 1 -0.000106448 -0.000030142 0.000021815 8 1 -0.000040383 -0.000022811 -0.000085097 9 1 -0.000297920 0.000075954 -0.000157247 10 1 0.000014128 -0.000056123 0.000000340 11 1 0.000022738 -0.000022402 0.000051640 12 1 0.000021346 0.000056373 -0.000021149 13 6 0.000352281 -0.000017494 -0.000295187 14 1 -0.000019382 -0.000011690 0.000136326 15 1 -0.000087130 -0.000113711 0.000020718 16 1 -0.000086440 0.000031255 0.000096400 17 6 -0.000089587 0.000173558 0.000066920 18 1 0.000172710 -0.000169018 -0.000050650 19 1 -0.000058263 -0.000023430 0.000045967 20 1 -0.000096587 0.000035337 -0.000077771 21 6 -0.000105761 0.000129506 -0.000089332 22 1 0.000168864 -0.000045090 -0.000017641 23 1 -0.000095792 0.000153322 -0.000028860 24 1 -0.000089000 -0.000226164 0.000144772 25 6 -0.000560493 0.000200961 -0.000109547 26 1 0.000268940 -0.000083062 0.000255023 27 1 0.000136981 -0.000038521 -0.000350223 28 6 0.000039360 -0.000268833 -0.000141252 29 1 0.000005764 0.000059516 -0.000074055 30 1 0.000067398 0.000072383 0.000112859 31 6 -0.000564663 0.000645654 0.000296699 32 1 0.000018957 0.000180069 -0.000235965 33 6 0.000061655 -0.000254600 -0.000186205 34 6 0.000417763 -0.000200395 -0.000103147 35 1 -0.000014262 -0.000145927 -0.000062444 36 1 -0.000139251 0.000368884 -0.000225495 37 1 -0.000260383 -0.000279290 0.000186774 38 6 0.000148751 -0.000054036 0.000416247 39 1 0.000075815 0.000248154 -0.000360592 40 7 -0.000145061 0.000201576 -0.000083518 41 1 0.000067440 0.000067793 0.000131964 42 1 0.000065438 -0.000198544 0.000103533 43 1 0.000042146 -0.000023248 -0.000032898 44 1 -0.000317483 -0.000345221 0.000116240 45 1 0.000029329 -0.000438620 -0.000020363 46 6 0.000025736 0.000649146 0.000023802 47 1 -0.000099198 -0.000289201 -0.000069358 48 1 0.000041514 -0.000228779 0.000372152 49 6 0.000442376 0.001923472 -0.000536883 50 6 -0.000149079 -0.000528152 0.000374718 51 1 0.000135632 -0.000032978 -0.000195729 52 1 -0.000701516 0.000064980 -0.000051224 53 1 0.000115784 0.000241523 -0.000087435 54 6 -0.000057006 -0.001579534 0.000755408 55 1 -0.000111614 -0.000143618 0.000118595 56 6 -0.000433991 -0.000755170 0.000418683 57 1 -0.000000449 0.000242524 -0.000145557 58 1 0.000681308 0.000607845 -0.000107732 59 17 0.000018054 -0.000122394 -0.000604571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923472 RMS 0.000302825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt343 Step number 1 out of a maximum of 20 Point Number: 343 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14125 NET REACTION COORDINATE UP TO THIS POINT = 49.42194 # OF POINTS ALONG THE PATH = 343 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.705582 0.061331 -0.263776 2 6 0 -2.448183 0.990769 -0.399288 3 6 0 -1.173340 0.486043 0.322085 4 6 0 -0.846651 -0.940904 -0.139422 5 6 0 -2.048405 -1.871908 0.065586 6 6 0 -3.280186 -1.362409 -0.666968 7 1 0 -2.208752 0.934916 -1.472044 8 1 0 -0.597614 -0.930795 -1.206777 9 1 0 0.024106 -1.325076 0.399046 10 1 0 -1.771579 -2.861758 -0.311195 11 1 0 -2.255902 -2.009600 1.131727 12 1 0 -3.072762 -1.368923 -1.746131 13 6 0 -4.771202 0.523599 -1.270540 14 1 0 -4.355825 0.642286 -2.276895 15 1 0 -5.559556 -0.231716 -1.325371 16 1 0 -5.245522 1.464766 -0.978872 17 6 0 -4.357424 0.061086 1.125434 18 1 0 -4.649682 1.065959 1.442457 19 1 0 -5.267040 -0.543077 1.080534 20 1 0 -3.730139 -0.368190 1.906818 21 6 0 -1.196564 0.557782 1.848963 22 1 0 -0.186494 0.497745 2.262239 23 1 0 -1.667989 1.461149 2.241548 24 1 0 -1.740446 -0.291686 2.259511 25 6 0 -2.726996 2.452295 -0.091410 26 1 0 -3.576100 2.833301 -0.658779 27 1 0 -2.951169 2.616496 0.964980 28 6 0 -1.497190 3.337923 -0.508343 29 1 0 -1.399642 3.273684 -1.595443 30 1 0 -1.663178 4.374383 -0.208580 31 6 0 0.099444 1.443096 -0.276802 32 1 0 -0.054028 1.337372 -1.354593 33 6 0 -0.343585 2.737066 0.164392 34 6 0 0.220052 3.406823 1.343920 35 1 0 -0.517445 4.026820 1.859007 36 1 0 0.737945 2.742467 2.033213 37 1 0 0.975850 4.105906 0.944208 38 6 0 1.512458 0.999768 0.132644 39 1 0 1.495378 0.430944 1.066179 40 7 0 -6.418038 -3.207747 -0.446416 41 1 0 -7.001097 -3.064357 -1.263536 42 1 0 -6.050544 -4.150825 -0.514916 43 1 0 -7.035404 -3.194379 0.358063 44 1 0 -4.133281 -2.034088 -0.511364 45 1 0 2.117059 1.888443 0.340828 46 6 0 2.249125 0.175650 -0.937306 47 1 0 1.766957 -0.797643 -1.061822 48 1 0 2.181339 0.689594 -1.903067 49 6 0 3.706157 -0.016602 -0.567483 50 6 0 4.650506 1.007009 -1.123747 51 1 0 4.332362 2.022088 -0.861208 52 1 0 5.677497 0.884483 -0.779447 53 1 0 4.656263 0.953039 -2.218341 54 6 0 4.043796 -1.046313 0.224806 55 1 0 3.261288 -1.739974 0.531635 56 6 0 5.394627 -1.374026 0.755528 57 1 0 5.396179 -1.392645 1.846926 58 1 0 6.171861 -0.689357 0.418209 59 17 0 5.899411 -3.030079 0.244407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578672 0.1067401 0.0886111 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3112517072 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000035 0.000003 0.000192 Rot= 1.000000 0.000037 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98289763 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14597370D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274554 0.000095491 -0.000102320 2 6 -0.000019930 -0.000263224 0.000266625 3 6 -0.000390153 0.000215062 -0.000078063 4 6 0.000033189 0.000094904 -0.000093116 5 6 0.000046607 0.000064579 0.000091146 6 6 -0.000143629 -0.000517627 0.000265800 7 1 0.000007418 -0.000033985 -0.000061115 8 1 -0.000020187 -0.000026173 0.000105731 9 1 0.000149532 -0.000043510 0.000032942 10 1 -0.000034679 0.000048036 0.000016669 11 1 -0.000052084 -0.000014921 -0.000078831 12 1 -0.000031020 -0.000024690 -0.000022582 13 6 -0.000164483 -0.000128125 -0.000155949 14 1 -0.000012735 0.000022583 0.000039997 15 1 0.000080816 0.000124880 -0.000035686 16 1 -0.000068880 -0.000041334 -0.000041720 17 6 0.000132753 -0.000342917 -0.000185713 18 1 -0.000093507 0.000350755 0.000105308 19 1 -0.000073503 0.000052117 0.000036550 20 1 -0.000032762 -0.000021055 -0.000029666 21 6 -0.000181439 -0.000046874 0.000156539 22 1 -0.000149588 0.000011573 -0.000119593 23 1 0.000077222 -0.000061923 0.000017338 24 1 0.000228017 0.000232022 -0.000104853 25 6 0.000702928 -0.000203754 -0.000063371 26 1 -0.000485596 0.000223352 -0.000445411 27 1 -0.000163054 0.000027636 0.000497568 28 6 0.000082417 0.000174125 -0.000114629 29 1 0.000013913 0.000017602 0.000112544 30 1 -0.000033553 -0.000199629 -0.000068441 31 6 0.000240236 -0.000693642 -0.000240776 32 1 0.000027634 -0.000119096 0.000131119 33 6 -0.000332455 0.000339597 -0.000078488 34 6 -0.000238660 0.000921916 -0.000120691 35 1 0.000152172 -0.000129134 0.000016994 36 1 0.000225295 -0.000336983 0.000131005 37 1 -0.000085874 -0.000026731 0.000184109 38 6 -0.000027360 -0.000050806 -0.000307854 39 1 -0.000002393 -0.000192473 0.000102539 40 7 0.000238945 -0.000063086 0.000174816 41 1 -0.000104373 0.000048935 -0.000151782 42 1 -0.000106504 0.000088814 0.000073901 43 1 -0.000003639 -0.000038349 0.000024621 44 1 0.000341161 0.000355769 -0.000139995 45 1 0.000094549 0.000237407 0.000024925 46 6 -0.000363119 -0.000777606 0.000403781 47 1 0.000281595 0.000574858 0.000079232 48 1 -0.000017238 0.000244460 -0.000288841 49 6 -0.000367767 -0.001681330 0.001069871 50 6 0.000739861 -0.000121679 -0.000089479 51 1 0.000152312 0.000462781 0.000038493 52 1 -0.000614986 0.000246524 -0.000252664 53 1 0.000163849 0.000129433 0.000240646 54 6 -0.000091917 0.000795253 -0.000297557 55 1 0.000268911 0.000306485 -0.000108855 56 6 0.000568761 0.000490947 -0.000291497 57 1 -0.000060872 -0.000164477 -0.000027957 58 1 -0.000847059 -0.000719733 0.000165750 59 17 0.000090354 0.000086969 -0.000409064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681330 RMS 0.000297223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt344 Step number 1 out of a maximum of 20 Point Number: 344 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13781 NET REACTION COORDINATE UP TO THIS POINT = 49.55976 # OF POINTS ALONG THE PATH = 344 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.705199 0.061288 -0.265283 2 6 0 -2.448677 0.990770 -0.399026 3 6 0 -1.175245 0.486641 0.323376 4 6 0 -0.846859 -0.940097 -0.137606 5 6 0 -2.048326 -1.871677 0.066510 6 6 0 -3.279404 -1.363044 -0.667030 7 1 0 -2.208693 0.933662 -1.471756 8 1 0 -0.597208 -0.930504 -1.204638 9 1 0 0.023878 -1.323901 0.401552 10 1 0 -1.771012 -2.861389 -0.309991 11 1 0 -2.257513 -2.009898 1.131952 12 1 0 -3.071661 -1.370306 -1.746139 13 6 0 -4.771744 0.522577 -1.272365 14 1 0 -4.355978 0.642295 -2.278398 15 1 0 -5.559435 -0.232839 -1.327912 16 1 0 -5.247054 1.463400 -0.980669 17 6 0 -4.357847 0.060558 1.123836 18 1 0 -4.646501 1.066104 1.444055 19 1 0 -5.269904 -0.538948 1.077869 20 1 0 -3.733502 -0.373681 1.904022 21 6 0 -1.198206 0.559521 1.849794 22 1 0 -0.188296 0.504218 2.261901 23 1 0 -1.673317 1.460868 2.242152 24 1 0 -1.737408 -0.291422 2.260633 25 6 0 -2.727647 2.452733 -0.093097 26 1 0 -3.576066 2.833239 -0.666792 27 1 0 -2.956622 2.618869 0.963669 28 6 0 -1.497179 3.337717 -0.509779 29 1 0 -1.399666 3.272779 -1.596661 30 1 0 -1.663847 4.373933 -0.211409 31 6 0 0.099298 1.441192 -0.276556 32 1 0 -0.053891 1.333701 -1.354100 33 6 0 -0.343889 2.737661 0.163172 34 6 0 0.220099 3.410097 1.342748 35 1 0 -0.515473 4.034023 1.854235 36 1 0 0.732351 2.741721 2.034658 37 1 0 0.981479 4.103327 0.946288 38 6 0 1.512522 0.998960 0.133757 39 1 0 1.493341 0.428427 1.066686 40 7 0 -6.417321 -3.207535 -0.444342 41 1 0 -7.001376 -3.066090 -1.261585 42 1 0 -6.049652 -4.150585 -0.510533 43 1 0 -7.034443 -3.193165 0.360479 44 1 0 -4.132490 -2.032747 -0.512391 45 1 0 2.117143 1.887556 0.344910 46 6 0 2.249758 0.174940 -0.934351 47 1 0 1.767558 -0.796051 -1.058209 48 1 0 2.183284 0.690531 -1.900674 49 6 0 3.706378 -0.018162 -0.563896 50 6 0 4.651577 1.009943 -1.118827 51 1 0 4.317682 2.026283 -0.878217 52 1 0 5.674015 0.904574 -0.755952 53 1 0 4.676944 0.938418 -2.212596 54 6 0 4.045689 -1.045382 0.227752 55 1 0 3.264389 -1.738514 0.535284 56 6 0 5.396261 -1.375951 0.754319 57 1 0 5.400140 -1.399273 1.845805 58 1 0 6.170517 -0.694908 0.414051 59 17 0 5.898985 -3.030978 0.240057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578276 0.1067333 0.0885930 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2418864758 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000004 0.000015 0.000101 Rot= 1.000000 0.000030 0.000017 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98290294 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14662636D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373228 -0.000117324 0.000250477 2 6 -0.000019686 -0.000107415 -0.000176247 3 6 0.000371484 0.000077299 -0.000276907 4 6 -0.000154121 -0.000159516 0.000164849 5 6 0.000071301 -0.000072708 0.000004572 6 6 0.000224500 0.000323273 -0.000158512 7 1 0.000091506 0.000084747 0.000013764 8 1 0.000001856 0.000023431 0.000002394 9 1 0.000026704 0.000027109 0.000005111 10 1 0.000014450 -0.000015578 -0.000008620 11 1 0.000013257 0.000020882 0.000143274 12 1 0.000028346 0.000004783 -0.000039171 13 6 0.000264636 0.000171423 -0.000048237 14 1 -0.000012455 0.000010655 -0.000015374 15 1 -0.000008674 -0.000096397 -0.000000047 16 1 -0.000002294 -0.000109131 -0.000023563 17 6 -0.000025591 0.000276780 -0.000252025 18 1 0.000067670 0.000039131 -0.000054353 19 1 -0.000315419 -0.000168068 -0.000073835 20 1 0.000308923 -0.000118418 0.000262177 21 6 -0.000321372 0.000368974 -0.000170733 22 1 0.000341565 -0.000029704 0.000132878 23 1 0.000041406 0.000059933 0.000009358 24 1 -0.000201796 -0.000336197 0.000201405 25 6 -0.000939887 0.000363046 -0.000342425 26 1 0.000714617 -0.000329411 0.000657192 27 1 0.000168219 -0.000056566 -0.000601117 28 6 -0.000063510 -0.000072701 -0.000164057 29 1 0.000016909 -0.000054882 -0.000017186 30 1 -0.000006321 0.000110412 0.000068741 31 6 -0.000098528 0.000797160 0.000251994 32 1 -0.000019108 -0.000015613 0.000077057 33 6 0.000406478 -0.000080162 0.000065098 34 6 -0.000017254 -0.000978895 -0.000055534 35 1 -0.000197974 0.000032256 0.000237026 36 1 -0.000179538 0.000395804 -0.000275403 37 1 0.000253235 0.000231748 -0.000179154 38 6 -0.000235898 0.000055655 0.000606905 39 1 0.000075461 0.000009457 -0.000000259 40 7 -0.000084670 0.000072637 0.000087104 41 1 0.000115680 -0.000046785 0.000107786 42 1 -0.000052721 -0.000009553 -0.000029346 43 1 0.000046247 0.000022315 -0.000049438 44 1 -0.000234563 -0.000269426 0.000084226 45 1 -0.000149833 -0.000010621 -0.000110110 46 6 0.000351053 0.000599525 -0.000405007 47 1 -0.000275785 -0.000653058 -0.000249516 48 1 0.000050492 -0.000275556 0.000261303 49 6 0.000482149 0.001518110 -0.000141273 50 6 -0.000310113 -0.000767291 -0.000180471 51 1 0.000221800 -0.000216742 0.000021282 52 1 -0.000646880 0.000117646 -0.000123693 53 1 0.000111447 0.000271952 0.000466933 54 6 -0.000185244 -0.000677395 0.000306334 55 1 -0.000293484 -0.000197009 0.000058960 56 6 -0.000446785 -0.000789582 0.000673984 57 1 0.000059579 0.000252762 -0.000189257 58 1 0.000881788 0.000849856 -0.000136561 59 17 0.000049976 -0.000357058 -0.000674751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518110 RMS 0.000312754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt345 Step number 1 out of a maximum of 20 Point Number: 345 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13734 NET REACTION COORDINATE UP TO THIS POINT = 49.69710 # OF POINTS ALONG THE PATH = 345 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.705553 0.060721 -0.265010 2 6 0 -2.448261 0.989938 -0.401920 3 6 0 -1.174419 0.487059 0.322421 4 6 0 -0.846577 -0.940897 -0.135763 5 6 0 -2.047957 -1.871900 0.069234 6 6 0 -3.279009 -1.363760 -0.665569 7 1 0 -2.207291 0.932543 -1.474423 8 1 0 -0.596392 -0.932282 -1.202764 9 1 0 0.024974 -1.322977 0.404281 10 1 0 -1.770794 -2.862226 -0.305655 11 1 0 -2.257244 -2.008156 1.135215 12 1 0 -3.070683 -1.372109 -1.744714 13 6 0 -4.770807 0.521044 -1.273699 14 1 0 -4.354092 0.640337 -2.279380 15 1 0 -5.558136 -0.235182 -1.329856 16 1 0 -5.247448 1.461674 -0.983410 17 6 0 -4.358207 0.062064 1.123511 18 1 0 -4.645248 1.068457 1.441867 19 1 0 -5.271582 -0.536896 1.077035 20 1 0 -3.733148 -0.372263 1.904528 21 6 0 -1.200373 0.561671 1.849333 22 1 0 -0.190526 0.507848 2.264030 23 1 0 -1.677178 1.462964 2.240208 24 1 0 -1.739623 -0.290082 2.260696 25 6 0 -2.727422 2.452229 -0.097043 26 1 0 -3.575394 2.832197 -0.666634 27 1 0 -2.954117 2.618241 0.958719 28 6 0 -1.496737 3.337692 -0.513004 29 1 0 -1.396347 3.269967 -1.599696 30 1 0 -1.665407 4.374257 -0.216960 31 6 0 0.099431 1.443443 -0.273894 32 1 0 -0.052783 1.333913 -1.351075 33 6 0 -0.344012 2.739771 0.163541 34 6 0 0.218937 3.410738 1.342585 35 1 0 -0.514729 4.040810 1.851004 36 1 0 0.726531 2.743418 2.036974 37 1 0 0.987004 4.099063 0.945760 38 6 0 1.511256 0.998323 0.137122 39 1 0 1.493293 0.424333 1.068178 40 7 0 -6.416263 -3.207287 -0.442906 41 1 0 -7.000184 -3.066057 -1.259970 42 1 0 -6.051693 -4.150974 -0.508874 43 1 0 -7.032103 -3.189517 0.362554 44 1 0 -4.131945 -2.034878 -0.510481 45 1 0 2.114331 1.887362 0.350343 46 6 0 2.249811 0.176067 -0.933934 47 1 0 1.767089 -0.796399 -1.061377 48 1 0 2.185686 0.691722 -1.899373 49 6 0 3.706240 -0.015968 -0.559654 50 6 0 4.650773 1.009031 -1.113692 51 1 0 4.308443 2.025877 -0.887579 52 1 0 5.668431 0.913342 -0.736025 53 1 0 4.690185 0.928181 -2.206331 54 6 0 4.043879 -1.047281 0.229102 55 1 0 3.261323 -1.741708 0.533125 56 6 0 5.395278 -1.378230 0.756596 57 1 0 5.398921 -1.403997 1.847430 58 1 0 6.171090 -0.691761 0.421121 59 17 0 5.900264 -3.031449 0.234309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578043 0.1067439 0.0885911 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2077047241 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000000 -0.000025 0.000185 Rot= 1.000000 0.000041 0.000024 0.000007 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98291539 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14723765D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244909 -0.000033813 -0.000516663 2 6 0.000150426 0.000022381 0.000372156 3 6 -0.000367056 0.000209720 0.000273884 4 6 0.000469163 0.000219859 0.000122801 5 6 -0.000099195 0.000084218 0.000140832 6 6 -0.000041430 -0.000239537 0.000040668 7 1 -0.000063405 -0.000112327 0.000046851 8 1 -0.000001824 -0.000047700 0.000018462 9 1 -0.000269529 0.000010522 -0.000146920 10 1 0.000006299 -0.000019826 -0.000016734 11 1 -0.000002316 -0.000004858 -0.000070282 12 1 -0.000000379 0.000027540 0.000079468 13 6 -0.000113056 -0.000032492 -0.000074009 14 1 0.000008230 0.000001324 0.000011285 15 1 0.000109187 0.000058016 0.000001625 16 1 0.000038136 -0.000110777 0.000000553 17 6 0.000049120 -0.000257780 0.000105534 18 1 -0.000029763 0.000089790 0.000077181 19 1 0.000162828 0.000126892 0.000077267 20 1 -0.000241752 0.000132875 -0.000196445 21 6 -0.000143305 -0.000104946 0.000113381 22 1 -0.000141345 -0.000007248 -0.000117146 23 1 0.000084453 -0.000023382 -0.000060152 24 1 0.000100703 0.000128349 -0.000025489 25 6 0.000723426 -0.000300327 0.000063607 26 1 -0.000512496 0.000263754 -0.000512864 27 1 -0.000085979 0.000023199 0.000378428 28 6 0.000017828 -0.000138909 -0.000232636 29 1 -0.000022242 0.000061522 0.000139410 30 1 0.000032313 0.000115043 0.000040540 31 6 -0.000174692 -0.000625081 -0.000164970 32 1 0.000031479 0.000140559 -0.000188401 33 6 -0.000109163 -0.000393617 -0.000298462 34 6 0.000107098 0.001162525 -0.000151898 35 1 0.000225893 -0.000236406 -0.000037847 36 1 0.000137630 -0.000287349 0.000204575 37 1 -0.000485198 -0.000240122 0.000173753 38 6 0.000111854 -0.000057620 -0.000084814 39 1 -0.000115203 0.000211194 -0.000116546 40 7 0.000013541 0.000386658 -0.000032345 41 1 -0.000091385 0.000127954 -0.000001518 42 1 0.000174531 -0.000455129 0.000111474 43 1 -0.000080865 -0.000027134 0.000042565 44 1 0.000094542 0.000114011 -0.000013508 45 1 0.000211402 -0.000179483 -0.000065987 46 6 -0.000079742 -0.000264953 0.000621739 47 1 0.000315497 0.000468366 0.000107908 48 1 -0.000066632 0.000209575 -0.000084719 49 6 -0.000665333 -0.000916036 0.000239852 50 6 0.000381181 0.000490288 -0.000210572 51 1 0.000267626 -0.000133742 0.000038844 52 1 -0.000342141 0.000142571 -0.000253300 53 1 0.000097635 0.000118334 0.000408960 54 6 0.000044260 0.000072353 0.000173141 55 1 0.000179970 0.000140378 -0.000029401 56 6 0.000426134 0.000313303 -0.000506849 57 1 -0.000069387 -0.000142629 0.000204619 58 1 -0.000576420 -0.000577542 0.000157557 59 17 -0.000026062 0.000297691 -0.000378443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162525 RMS 0.000251849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt346 Step number 1 out of a maximum of 20 Point Number: 346 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13380 NET REACTION COORDINATE UP TO THIS POINT = 49.83090 # OF POINTS ALONG THE PATH = 346 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704570 0.060025 -0.266874 2 6 0 -2.447660 0.989660 -0.400778 3 6 0 -1.175415 0.488098 0.325016 4 6 0 -0.845567 -0.939396 -0.132737 5 6 0 -2.047074 -1.870963 0.072179 6 6 0 -3.277488 -1.365037 -0.664641 7 1 0 -2.205028 0.930140 -1.472651 8 1 0 -0.594302 -0.932021 -1.199300 9 1 0 0.023928 -1.322142 0.408057 10 1 0 -1.768719 -2.861993 -0.300228 11 1 0 -2.257119 -2.005311 1.138265 12 1 0 -3.067855 -1.375003 -1.743358 13 6 0 -4.768711 0.519094 -1.277039 14 1 0 -4.350475 0.638033 -2.282093 15 1 0 -5.555109 -0.237889 -1.333846 16 1 0 -5.246009 1.458965 -0.987491 17 6 0 -4.358874 0.063100 1.121256 18 1 0 -4.644596 1.070179 1.438955 19 1 0 -5.272965 -0.533606 1.074673 20 1 0 -3.736515 -0.371688 1.903166 21 6 0 -1.202672 0.563794 1.851221 22 1 0 -0.193574 0.509234 2.265792 23 1 0 -1.678566 1.466418 2.239967 24 1 0 -1.742965 -0.286098 2.263316 25 6 0 -2.727640 2.452095 -0.098780 26 1 0 -3.574946 2.831406 -0.673795 27 1 0 -2.957367 2.620268 0.956795 28 6 0 -1.496761 3.336298 -0.515127 29 1 0 -1.396845 3.268251 -1.601402 30 1 0 -1.663971 4.373679 -0.219746 31 6 0 0.098840 1.441181 -0.275431 32 1 0 -0.051864 1.334190 -1.353373 33 6 0 -0.344726 2.737073 0.161554 34 6 0 0.217654 3.412109 1.340240 35 1 0 -0.514659 4.043365 1.846840 36 1 0 0.722682 2.745612 2.038108 37 1 0 0.984724 4.097429 0.942847 38 6 0 1.511056 0.999538 0.138345 39 1 0 1.488820 0.427784 1.069766 40 7 0 -6.415671 -3.205695 -0.440798 41 1 0 -7.000445 -3.063761 -1.257284 42 1 0 -6.052331 -4.150749 -0.507151 43 1 0 -7.030255 -3.186193 0.365913 44 1 0 -4.130427 -2.035327 -0.509085 45 1 0 2.115738 1.886629 0.352624 46 6 0 2.250364 0.177223 -0.929852 47 1 0 1.767754 -0.794134 -1.057108 48 1 0 2.185770 0.694356 -1.895184 49 6 0 3.705463 -0.017044 -0.556400 50 6 0 4.651345 1.012061 -1.106789 51 1 0 4.306093 2.028454 -0.883030 52 1 0 5.666274 0.919983 -0.722631 53 1 0 4.698820 0.930551 -2.199199 54 6 0 4.043842 -1.048982 0.230239 55 1 0 3.261925 -1.743181 0.533071 56 6 0 5.395066 -1.381334 0.756733 57 1 0 5.397098 -1.413127 1.848267 58 1 0 6.170537 -0.695273 0.424400 59 17 0 5.899957 -3.031530 0.228332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3579631 0.1067664 0.0886042 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.5211122551 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000001 0.000094 0.000227 Rot= 1.000000 0.000033 0.000031 0.000004 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98293023 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14720370D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068074 -0.000039186 0.000150719 2 6 -0.000170382 -0.000178781 -0.000199823 3 6 0.000138497 -0.000223056 -0.000430926 4 6 -0.000513325 -0.000208080 0.000095425 5 6 0.000095407 -0.000028983 0.000177078 6 6 0.000156960 0.000104400 0.000035415 7 1 -0.000004218 0.000054821 -0.000076099 8 1 -0.000026066 0.000047888 -0.000060694 9 1 0.000329747 -0.000042299 0.000198273 10 1 -0.000008655 0.000034695 -0.000031855 11 1 -0.000027408 -0.000011709 -0.000078936 12 1 -0.000017753 0.000004117 -0.000033289 13 6 0.000154547 -0.000277411 -0.000137321 14 1 -0.000012016 0.000036892 -0.000028552 15 1 0.000049097 0.000024980 -0.000006540 16 1 -0.000136130 0.000195489 0.000037715 17 6 -0.000075297 0.000133855 -0.000200576 18 1 0.000001603 0.000059862 0.000024150 19 1 -0.000187250 -0.000118929 -0.000006350 20 1 0.000129400 -0.000057299 0.000092347 21 6 -0.000083644 0.000455872 -0.000079700 22 1 0.000265498 0.000004328 0.000153736 23 1 0.000089869 -0.000024595 0.000043591 24 1 -0.000130604 -0.000222906 0.000043085 25 6 -0.000586936 0.000287127 -0.000416524 26 1 0.000411495 -0.000236473 0.000429128 27 1 0.000011737 0.000011991 -0.000177332 28 6 0.000111586 0.000048926 0.000012873 29 1 0.000008431 -0.000003022 -0.000155542 30 1 0.000047938 -0.000154963 0.000024260 31 6 0.000341790 0.000524692 0.000256502 32 1 -0.000085530 -0.000278883 0.000113892 33 6 -0.000102771 0.000917639 0.000260061 34 6 -0.000373335 -0.000854173 0.000004292 35 1 -0.000423818 0.000098321 0.000109257 36 1 0.000162441 -0.000053555 -0.000098517 37 1 0.000584234 0.000516250 -0.000296356 38 6 -0.000330593 -0.000287530 0.000106696 39 1 0.000135423 -0.000232086 0.000287955 40 7 0.000162212 -0.000212040 -0.000023415 41 1 -0.000058137 0.000098057 0.000110799 42 1 -0.000140103 0.000239960 0.000203240 43 1 0.000049464 -0.000094450 -0.000172172 44 1 -0.000083338 -0.000097348 0.000001435 45 1 -0.000054038 0.000363486 -0.000071732 46 6 -0.000154222 -0.000094041 -0.000248673 47 1 -0.000070228 -0.000134076 -0.000131773 48 1 0.000104025 -0.000156789 0.000122914 49 6 0.000534606 0.000874556 -0.000208948 50 6 -0.000321937 -0.000209766 -0.000016617 51 1 0.000066290 -0.000253330 0.000013160 52 1 0.000055600 -0.000013567 -0.000109608 53 1 -0.000053284 0.000097683 0.000524190 54 6 0.000334163 0.000069867 0.000224526 55 1 -0.000258652 -0.000327044 0.000131751 56 6 -0.000263517 -0.000253872 0.000431523 57 1 0.000018854 0.000096475 -0.000355899 58 1 0.000032584 0.000165269 -0.000007815 59 17 0.000101615 -0.000187256 -0.000558409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917639 RMS 0.000235753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt347 Step number 1 out of a maximum of 20 Point Number: 347 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13586 NET REACTION COORDINATE UP TO THIS POINT = 49.96676 # OF POINTS ALONG THE PATH = 347 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704615 0.058963 -0.267784 2 6 0 -2.447452 0.988207 -0.403035 3 6 0 -1.174785 0.488096 0.324403 4 6 0 -0.846361 -0.941082 -0.129659 5 6 0 -2.047359 -1.871842 0.075367 6 6 0 -3.276742 -1.366548 -0.663507 7 1 0 -2.204532 0.928121 -1.474750 8 1 0 -0.594236 -0.935057 -1.196050 9 1 0 0.024233 -1.321396 0.413010 10 1 0 -1.768606 -2.863352 -0.295164 11 1 0 -2.259224 -2.004658 1.141158 12 1 0 -3.065729 -1.377785 -1.742031 13 6 0 -4.767096 0.516341 -1.280519 14 1 0 -4.347048 0.633831 -2.285194 15 1 0 -5.552876 -0.241144 -1.337835 16 1 0 -5.246527 1.456930 -0.993754 17 6 0 -4.361295 0.063615 1.119038 18 1 0 -4.649345 1.070989 1.434106 19 1 0 -5.274581 -0.534673 1.071657 20 1 0 -3.739763 -0.368953 1.902884 21 6 0 -1.202310 0.566524 1.850962 22 1 0 -0.193484 0.506977 2.267432 23 1 0 -1.674004 1.472331 2.238406 24 1 0 -1.748166 -0.280368 2.264049 25 6 0 -2.728313 2.451373 -0.102728 26 1 0 -3.574679 2.828998 -0.677934 27 1 0 -2.960094 2.620578 0.952239 28 6 0 -1.496757 3.337216 -0.516838 29 1 0 -1.394968 3.270131 -1.603534 30 1 0 -1.665435 4.373946 -0.220545 31 6 0 0.098836 1.443219 -0.272676 32 1 0 -0.051704 1.331514 -1.349795 33 6 0 -0.345015 2.740866 0.161741 34 6 0 0.216887 3.413637 1.340030 35 1 0 -0.516426 4.046642 1.844422 36 1 0 0.721489 2.746734 2.037176 37 1 0 0.987224 4.098141 0.942301 38 6 0 1.510474 0.999510 0.140205 39 1 0 1.491401 0.426452 1.071906 40 7 0 -6.415658 -3.204286 -0.437386 41 1 0 -7.001713 -3.062149 -1.252962 42 1 0 -6.051564 -4.148606 -0.503136 43 1 0 -7.029622 -3.185697 0.369560 44 1 0 -4.129801 -2.036601 -0.508365 45 1 0 2.113170 1.889172 0.353280 46 6 0 2.250315 0.177049 -0.928761 47 1 0 1.767546 -0.794181 -1.056754 48 1 0 2.188254 0.693563 -1.894077 49 6 0 3.706502 -0.015374 -0.553059 50 6 0 4.652398 1.013783 -1.099653 51 1 0 4.314032 2.029111 -0.862370 52 1 0 5.668269 0.913937 -0.722561 53 1 0 4.693550 0.945778 -2.192245 54 6 0 4.043808 -1.049726 0.231338 55 1 0 3.261257 -1.746346 0.531006 56 6 0 5.394293 -1.384397 0.757138 57 1 0 5.397168 -1.419632 1.847528 58 1 0 6.169428 -0.696136 0.427450 59 17 0 5.900327 -3.032373 0.222851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578547 0.1067667 0.0885853 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3318012844 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000004 0.000001 0.000185 Rot= 1.000000 0.000026 0.000023 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98295284 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14762480D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185962 -0.000052870 -0.000216529 2 6 0.000067119 0.000305727 0.000324532 3 6 -0.000247653 0.000031268 0.000274583 4 6 0.000648591 0.000327786 0.000200456 5 6 -0.000135573 -0.000037235 0.000285875 6 6 0.000106259 0.000062310 -0.000052928 7 1 0.000023609 -0.000047566 -0.000075292 8 1 0.000033033 -0.000049908 -0.000092383 9 1 -0.000200000 -0.000033393 -0.000153221 10 1 -0.000025154 -0.000020543 -0.000067426 11 1 0.000003952 -0.000009686 0.000027279 12 1 -0.000032460 0.000030313 0.000019623 13 6 -0.000110333 0.000101550 -0.000182645 14 1 -0.000051238 0.000040569 0.000092130 15 1 -0.000001113 -0.000013925 -0.000002390 16 1 0.000165811 -0.000238701 -0.000033843 17 6 -0.000147234 0.000169033 -0.000162839 18 1 0.000051273 -0.000020335 0.000039244 19 1 -0.000060193 -0.000042435 -0.000008104 20 1 0.000119014 -0.000022412 0.000096795 21 6 -0.000413706 0.000016332 0.000239314 22 1 -0.000146331 0.000043362 -0.000149687 23 1 0.000156698 -0.000198002 -0.000059628 24 1 0.000155983 0.000192704 -0.000102265 25 6 0.000198081 -0.000078260 0.000085188 26 1 -0.000081007 0.000112536 -0.000130698 27 1 0.000088146 -0.000074268 -0.000127587 28 6 -0.000185152 0.000188949 -0.000185694 29 1 0.000009825 -0.000024565 0.000211859 30 1 -0.000094065 -0.000010505 -0.000082471 31 6 -0.000137734 -0.000466079 -0.000123218 32 1 -0.000035381 0.000168661 -0.000241076 33 6 0.000028502 -0.000900672 -0.000358253 34 6 0.000083215 0.000840892 -0.000197838 35 1 0.000119618 -0.000080955 0.000145642 36 1 0.000112253 -0.000215556 0.000175108 37 1 -0.000262432 -0.000013579 0.000137841 38 6 0.000158164 0.000187193 0.000347932 39 1 -0.000070410 0.000240346 -0.000141725 40 7 0.000017234 0.000178788 0.000020684 41 1 0.000054374 -0.000032396 0.000073433 42 1 -0.000021653 -0.000110056 -0.000005149 43 1 -0.000044338 -0.000010995 0.000027698 44 1 -0.000137137 -0.000137557 0.000018854 45 1 0.000074688 -0.000304972 -0.000063595 46 6 0.000448984 0.000363268 0.000363873 47 1 0.000087615 -0.000134630 -0.000020126 48 1 -0.000099037 0.000080967 -0.000054220 49 6 -0.000528196 -0.000309944 -0.000222326 50 6 -0.000438123 0.000488319 0.000313775 51 1 -0.000069959 0.000013900 0.000037932 52 1 0.000649059 -0.000137252 0.000077082 53 1 -0.000117064 -0.000163101 -0.000066165 54 6 -0.000316387 -0.000364908 0.000199868 55 1 0.000209306 0.000251210 -0.000072109 56 6 0.000219747 0.000080766 -0.000182546 57 1 -0.000075219 0.000018692 0.000325164 58 1 -0.000043873 -0.000039421 0.000031846 59 17 0.000052041 -0.000138757 -0.000559634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900672 RMS 0.000209546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt348 Step number 1 out of a maximum of 20 Point Number: 348 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13907 NET REACTION COORDINATE UP TO THIS POINT = 50.10582 # OF POINTS ALONG THE PATH = 348 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704497 0.059210 -0.268487 2 6 0 -2.447673 0.988726 -0.402196 3 6 0 -1.175977 0.488847 0.325842 4 6 0 -0.845062 -0.939899 -0.127918 5 6 0 -2.047349 -1.871123 0.077296 6 6 0 -3.276433 -1.366655 -0.662862 7 1 0 -2.202976 0.928120 -1.473683 8 1 0 -0.592725 -0.935862 -1.194440 9 1 0 0.023568 -1.321501 0.415246 10 1 0 -1.768998 -2.862955 -0.292883 11 1 0 -2.259953 -2.003262 1.143158 12 1 0 -3.065194 -1.378660 -1.741367 13 6 0 -4.766552 0.515756 -1.282633 14 1 0 -4.345355 0.631742 -2.286834 15 1 0 -5.552194 -0.242234 -1.339849 16 1 0 -5.245189 1.456054 -0.997489 17 6 0 -4.362872 0.065070 1.117626 18 1 0 -4.654792 1.071932 1.429170 19 1 0 -5.273743 -0.537349 1.070158 20 1 0 -3.740358 -0.362546 1.903986 21 6 0 -1.203825 0.567492 1.851891 22 1 0 -0.195142 0.502406 2.265726 23 1 0 -1.669304 1.475464 2.240106 24 1 0 -1.753058 -0.275715 2.264921 25 6 0 -2.728540 2.451328 -0.102314 26 1 0 -3.575162 2.829409 -0.677430 27 1 0 -2.958561 2.619480 0.952311 28 6 0 -1.497788 3.336166 -0.517641 29 1 0 -1.396239 3.266754 -1.603662 30 1 0 -1.667244 4.373047 -0.223744 31 6 0 0.099075 1.441094 -0.274285 32 1 0 -0.050992 1.332068 -1.352299 33 6 0 -0.345746 2.737571 0.160648 34 6 0 0.217631 3.415262 1.338233 35 1 0 -0.514915 4.042961 1.848897 36 1 0 0.728352 2.750387 2.032636 37 1 0 0.980133 4.104665 0.939504 38 6 0 1.511639 1.001530 0.140604 39 1 0 1.492071 0.432984 1.073959 40 7 0 -6.415215 -3.204706 -0.436892 41 1 0 -7.000978 -3.061406 -1.252093 42 1 0 -6.054273 -4.149797 -0.504425 43 1 0 -7.029494 -3.186054 0.369832 44 1 0 -4.129466 -2.037421 -0.507119 45 1 0 2.115047 1.890513 0.349941 46 6 0 2.251250 0.177621 -0.926856 47 1 0 1.768261 -0.794677 -1.053997 48 1 0 2.187385 0.693403 -1.892613 49 6 0 3.706153 -0.017102 -0.553005 50 6 0 4.652294 1.014801 -1.095923 51 1 0 4.329760 2.028811 -0.826614 52 1 0 5.675139 0.895212 -0.741379 53 1 0 4.671822 0.972085 -2.191369 54 6 0 4.043093 -1.051715 0.231210 55 1 0 3.260958 -1.745328 0.531524 56 6 0 5.393991 -1.384932 0.758744 57 1 0 5.393519 -1.422480 1.850283 58 1 0 6.169794 -0.694813 0.432360 59 17 0 5.901140 -3.032601 0.220030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3579105 0.1067602 0.0885789 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3444725363 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000022 0.000096 0.000124 Rot= 1.000000 -0.000002 0.000014 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98295683 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14802315D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078723 -0.000097383 -0.000163674 2 6 0.000023677 -0.000131146 -0.000283420 3 6 0.000243533 -0.000325186 -0.000265247 4 6 -0.000748399 -0.000309512 0.000034488 5 6 0.000114842 0.000108538 0.000104490 6 6 0.000011968 -0.000021232 0.000099034 7 1 -0.000103097 0.000006263 -0.000009261 8 1 -0.000007529 0.000116718 0.000076450 9 1 0.000299819 0.000017244 0.000151052 10 1 0.000057917 0.000022233 -0.000001952 11 1 0.000049142 0.000017233 -0.000069505 12 1 -0.000002040 -0.000001767 0.000056422 13 6 0.000276864 -0.000601678 -0.000189974 14 1 -0.000034212 0.000063893 -0.000013879 15 1 0.000093239 0.000136739 0.000027657 16 1 -0.000164366 0.000290776 0.000119765 17 6 -0.000016722 -0.000299582 -0.000135240 18 1 -0.000076933 0.000237023 0.000122035 19 1 0.000059270 0.000091915 0.000086020 20 1 -0.000087179 0.000015098 -0.000124277 21 6 0.000119178 0.000394485 -0.000222714 22 1 0.000308391 0.000041945 0.000248628 23 1 -0.000058269 0.000105456 0.000008082 24 1 -0.000220178 -0.000414701 0.000126929 25 6 -0.000042590 -0.000002845 -0.000464302 26 1 -0.000028001 -0.000036702 0.000082511 27 1 -0.000151911 0.000131776 0.000376690 28 6 0.000238030 -0.000638332 0.000046074 29 1 0.000002807 0.000039271 -0.000187205 30 1 0.000169485 0.000165540 0.000162804 31 6 0.000027564 0.000647425 0.000199725 32 1 -0.000041015 -0.000200557 0.000218794 33 6 0.000075664 0.001419730 0.000278859 34 6 -0.000520498 -0.001024199 -0.000378898 35 1 -0.000558230 0.000060785 0.000011635 36 1 0.000241780 -0.000251717 0.000231848 37 1 0.000581554 0.000545084 -0.000450480 38 6 -0.000246973 -0.000286172 -0.000359134 39 1 0.000024977 -0.000263068 0.000281840 40 7 -0.000003118 0.000244288 0.000120863 41 1 -0.000149734 0.000165172 -0.000163252 42 1 0.000189567 -0.000377825 0.000106042 43 1 -0.000029135 -0.000002720 0.000053900 44 1 0.000072389 0.000110359 -0.000052374 45 1 0.000008640 0.000362213 0.000046729 46 6 -0.000466845 -0.000602414 -0.000020178 47 1 0.000187933 0.000444284 0.000027847 48 1 0.000025892 -0.000000764 0.000010436 49 6 0.000370065 0.000342832 -0.000207325 50 6 -0.000153839 0.000756550 0.000299862 51 1 0.000180491 -0.000725647 -0.000329936 52 1 0.000045195 -0.000039116 -0.000117859 53 1 -0.000194071 -0.000133038 0.000662364 54 6 0.001061334 0.000762474 0.000007791 55 1 -0.000630517 -0.000770228 0.000248527 56 6 -0.000054204 -0.000202892 0.000120810 57 1 0.000069774 -0.000063027 -0.000504004 58 1 -0.000413985 -0.000368850 0.000134583 59 17 0.000051332 0.000328959 -0.000277496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419730 RMS 0.000306771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt349 Step number 1 out of a maximum of 20 Point Number: 349 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14185 NET REACTION COORDINATE UP TO THIS POINT = 50.24767 # OF POINTS ALONG THE PATH = 349 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704234 0.058046 -0.269265 2 6 0 -2.446798 0.988247 -0.403244 3 6 0 -1.174526 0.489098 0.325356 4 6 0 -0.845326 -0.940400 -0.126655 5 6 0 -2.046573 -1.871140 0.079697 6 6 0 -3.275370 -1.367682 -0.661590 7 1 0 -2.203526 0.927321 -1.474737 8 1 0 -0.592947 -0.935388 -1.192955 9 1 0 0.025658 -1.319915 0.416216 10 1 0 -1.767555 -2.863274 -0.289010 11 1 0 -2.258721 -2.001762 1.145846 12 1 0 -3.063010 -1.380653 -1.739711 13 6 0 -4.764874 0.513477 -1.284714 14 1 0 -4.343582 0.629444 -2.289123 15 1 0 -5.550234 -0.243818 -1.341917 16 1 0 -5.244305 1.454351 -1.000015 17 6 0 -4.364004 0.064814 1.115984 18 1 0 -4.660105 1.071753 1.426224 19 1 0 -5.273030 -0.539565 1.069107 20 1 0 -3.741748 -0.360016 1.903383 21 6 0 -1.204103 0.569543 1.851793 22 1 0 -0.196200 0.497088 2.270161 23 1 0 -1.664002 1.481898 2.237496 24 1 0 -1.762052 -0.270284 2.264710 25 6 0 -2.728601 2.451193 -0.104335 26 1 0 -3.574598 2.828652 -0.681517 27 1 0 -2.962614 2.620841 0.950764 28 6 0 -1.497130 3.336580 -0.518069 29 1 0 -1.395167 3.269190 -1.604512 30 1 0 -1.665989 4.373719 -0.222172 31 6 0 0.099226 1.443752 -0.273542 32 1 0 -0.051448 1.331790 -1.350608 33 6 0 -0.345135 2.741049 0.160358 34 6 0 0.215055 3.413753 1.338357 35 1 0 -0.522281 4.038854 1.847013 36 1 0 0.728290 2.749550 2.033741 37 1 0 0.976469 4.107081 0.937712 38 6 0 1.511436 1.002398 0.140956 39 1 0 1.493243 0.435165 1.076011 40 7 0 -6.414755 -3.203860 -0.435116 41 1 0 -7.000905 -3.056989 -1.250307 42 1 0 -6.052674 -4.149634 -0.505544 43 1 0 -7.028527 -3.187563 0.372432 44 1 0 -4.128477 -2.037808 -0.506654 45 1 0 2.114559 1.892916 0.347963 46 6 0 2.250583 0.176866 -0.925120 47 1 0 1.768112 -0.794153 -1.050263 48 1 0 2.186926 0.691950 -1.891618 49 6 0 3.706352 -0.016867 -0.550988 50 6 0 4.651310 1.015623 -1.092300 51 1 0 4.346248 2.027393 -0.801054 52 1 0 5.679791 0.877494 -0.761239 53 1 0 4.646346 0.990684 -2.186881 54 6 0 4.044265 -1.051438 0.232547 55 1 0 3.261385 -1.750615 0.529886 56 6 0 5.394091 -1.387691 0.757435 57 1 0 5.396531 -1.426182 1.847459 58 1 0 6.168380 -0.698341 0.430398 59 17 0 5.900308 -3.032877 0.217530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3578973 0.1067831 0.0885858 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.4689436991 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000055 -0.000023 0.000047 Rot= 1.000000 -0.000002 0.000005 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98296253 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14990352D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299260 0.000246282 -0.000103578 2 6 -0.000239831 -0.000039056 0.000162857 3 6 -0.000278751 0.000106443 0.000267171 4 6 0.000549035 0.000197325 0.000267743 5 6 -0.000011953 -0.000044634 0.000224489 6 6 0.000196713 -0.000013737 0.000004709 7 1 0.000100335 -0.000025772 -0.000125708 8 1 -0.000019499 -0.000092014 -0.000121040 9 1 -0.000308853 0.000020108 -0.000134051 10 1 -0.000000155 -0.000021164 -0.000020179 11 1 -0.000016964 -0.000006923 -0.000094957 12 1 0.000023737 0.000002015 -0.000050203 13 6 0.000159297 0.000206791 -0.000234127 14 1 -0.000021967 0.000018699 0.000152719 15 1 -0.000220844 -0.000201683 -0.000006619 16 1 0.000044248 -0.000083604 -0.000026794 17 6 -0.000218368 0.000407794 -0.000047106 18 1 0.000205532 -0.000190279 -0.000065110 19 1 -0.000205360 -0.000133001 -0.000023992 20 1 0.000085568 -0.000054067 0.000106567 21 6 0.000057375 -0.000361628 0.000394861 22 1 -0.000498400 0.000107520 -0.000311850 23 1 0.000006922 -0.000190267 -0.000003454 24 1 0.000446021 0.000551111 -0.000269343 25 6 -0.000349399 0.000142859 0.000266225 26 1 0.000234144 -0.000094608 0.000137307 27 1 0.000237849 -0.000094527 -0.000541361 28 6 -0.000251705 0.000613079 -0.000120198 29 1 0.000012378 -0.000004556 0.000063619 30 1 -0.000063974 -0.000181194 -0.000136988 31 6 0.000065134 -0.000406826 0.000150899 32 1 0.000034470 0.000022805 -0.000206520 33 6 -0.000260249 -0.001265318 -0.000401289 34 6 0.000696418 0.000799189 0.000621725 35 1 0.000172722 0.000008626 0.000103481 36 1 -0.000252943 0.000302862 -0.000523840 37 1 -0.000307013 -0.000119236 0.000410628 38 6 0.000001257 0.000313709 0.000248858 39 1 -0.000085614 0.000056807 -0.000110944 40 7 0.000013809 -0.000494843 -0.000158991 41 1 0.000207623 -0.000078244 0.000390884 42 1 -0.000317640 0.000642890 0.000096523 43 1 0.000100405 -0.000042306 -0.000217026 44 1 -0.000096824 -0.000127129 0.000055307 45 1 -0.000031086 -0.000079771 0.000054526 46 6 0.000310417 0.000453003 0.000046164 47 1 -0.000192933 -0.000485998 -0.000129792 48 1 0.000021188 -0.000158320 0.000162969 49 6 -0.000346046 0.000302415 0.000050222 50 6 0.000294462 0.000015794 0.000474302 51 1 -0.000126944 0.000091711 0.000108774 52 1 -0.000025153 0.000127041 -0.000144113 53 1 0.000163180 -0.000094044 -0.000366818 54 6 -0.001232000 -0.001315405 0.000188337 55 1 0.000743409 0.000801676 -0.000254530 56 6 0.000056743 0.000058115 -0.000125893 57 1 -0.000051636 0.000028214 0.000496820 58 1 0.000350408 0.000297564 -0.000031161 59 17 0.000142044 -0.000442296 -0.000601112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315405 RMS 0.000307759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt350 Step number 1 out of a maximum of 20 Point Number: 350 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13364 NET REACTION COORDINATE UP TO THIS POINT = 50.38131 # OF POINTS ALONG THE PATH = 350 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704028 0.058628 -0.270643 2 6 0 -2.447816 0.987857 -0.403861 3 6 0 -1.176406 0.489614 0.326347 4 6 0 -0.845584 -0.940008 -0.123880 5 6 0 -2.047370 -1.870844 0.081646 6 6 0 -3.275038 -1.367848 -0.661416 7 1 0 -2.202301 0.925913 -1.475201 8 1 0 -0.592699 -0.937824 -1.190299 9 1 0 0.022879 -1.320071 0.420735 10 1 0 -1.767904 -2.863244 -0.286379 11 1 0 -2.261622 -2.001097 1.147086 12 1 0 -3.061745 -1.381951 -1.739388 13 6 0 -4.764396 0.513111 -1.287300 14 1 0 -4.342085 0.628673 -2.290885 15 1 0 -5.549390 -0.245926 -1.344592 16 1 0 -5.244676 1.453764 -1.003344 17 6 0 -4.366089 0.066052 1.114136 18 1 0 -4.660514 1.072211 1.423327 19 1 0 -5.274785 -0.539214 1.066619 20 1 0 -3.744806 -0.358517 1.902327 21 6 0 -1.204350 0.571592 1.852102 22 1 0 -0.197080 0.498496 2.266740 23 1 0 -1.662244 1.483889 2.238914 24 1 0 -1.761020 -0.265824 2.265305 25 6 0 -2.729591 2.451075 -0.105788 26 1 0 -3.576176 2.827607 -0.680576 27 1 0 -2.959885 2.620211 0.948399 28 6 0 -1.498872 3.336861 -0.519887 29 1 0 -1.395766 3.269188 -1.606263 30 1 0 -1.667861 4.373613 -0.224501 31 6 0 0.098985 1.442176 -0.272636 32 1 0 -0.050519 1.329941 -1.350583 33 6 0 -0.347247 2.739267 0.160119 34 6 0 0.214799 3.417973 1.337956 35 1 0 -0.522001 4.038912 1.851231 36 1 0 0.732949 2.754955 2.027402 37 1 0 0.970684 4.114862 0.937818 38 6 0 1.511480 1.003791 0.142417 39 1 0 1.494149 0.438349 1.078606 40 7 0 -6.414050 -3.204564 -0.433274 41 1 0 -6.998608 -3.057534 -1.248318 42 1 0 -6.054339 -4.149487 -0.502516 43 1 0 -7.028721 -3.188101 0.372655 44 1 0 -4.128306 -2.038228 -0.505561 45 1 0 2.113244 1.895943 0.346808 46 6 0 2.251613 0.177021 -0.922819 47 1 0 1.769240 -0.795834 -1.047781 48 1 0 2.187892 0.689830 -1.889467 49 6 0 3.707223 -0.016905 -0.549554 50 6 0 4.653273 1.017122 -1.087892 51 1 0 4.360325 2.027520 -0.772385 52 1 0 5.686828 0.864945 -0.776794 53 1 0 4.632404 1.011447 -2.184771 54 6 0 4.043761 -1.054801 0.231873 55 1 0 3.262383 -1.749535 0.530831 56 6 0 5.394590 -1.389129 0.758481 57 1 0 5.394293 -1.431103 1.849881 58 1 0 6.170262 -0.697724 0.435242 59 17 0 5.902204 -3.034272 0.213798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3577770 0.1067491 0.0885478 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2142634743 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000012 0.000099 0.000149 Rot= 1.000000 0.000011 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98296035 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15006377D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384382 -0.000244816 0.000035891 2 6 0.000285635 0.000269377 -0.000165713 3 6 0.000234911 -0.000047353 -0.000064359 4 6 -0.000332069 -0.000111691 -0.000078453 5 6 0.000068231 -0.000004481 0.000019691 6 6 -0.000102596 -0.000082906 0.000065860 7 1 -0.000035092 0.000043373 0.000077553 8 1 0.000056186 0.000085302 0.000077044 9 1 0.000289734 -0.000005378 0.000103881 10 1 0.000002601 0.000049865 0.000015903 11 1 0.000021664 0.000004848 0.000140040 12 1 -0.000020718 -0.000010247 -0.000021204 13 6 -0.000166134 -0.000365563 0.000029436 14 1 0.000027408 0.000055442 -0.000107873 15 1 0.000189873 0.000294690 -0.000001055 16 1 0.000018473 -0.000110445 -0.000037264 17 6 0.000229442 -0.000494977 -0.000447424 18 1 -0.000215022 0.000623946 0.000173248 19 1 -0.000113146 0.000089361 -0.000042803 20 1 0.000205278 -0.000123177 0.000165116 21 6 -0.000198720 0.000472421 -0.000424558 22 1 0.000624279 0.000043094 0.000302436 23 1 -0.000148191 0.000145666 -0.000008546 24 1 -0.000425076 -0.000725425 0.000375627 25 6 0.000408532 -0.000206046 -0.000290782 26 1 -0.000325938 0.000171216 -0.000256529 27 1 -0.000216664 0.000065015 0.000542547 28 6 0.000264306 -0.000532244 0.000048904 29 1 0.000002349 -0.000033605 0.000083085 30 1 0.000009398 0.000060792 0.000030237 31 6 -0.000389144 0.000340568 -0.000294614 32 1 -0.000014976 0.000043867 0.000273535 33 6 0.000328826 0.001020570 0.000103374 34 6 -0.000551825 -0.000588878 -0.001165472 35 1 -0.000359190 0.000012353 0.000104287 36 1 0.000328456 -0.000426198 0.000700765 37 1 0.000267053 0.000356657 -0.000281125 38 6 0.000203421 0.000035078 0.000126450 39 1 -0.000017632 0.000066368 -0.000123648 40 7 0.000183846 0.000535289 0.000196531 41 1 -0.000264767 0.000117335 -0.000362291 42 1 0.000365590 -0.000744753 -0.000078740 43 1 -0.000282233 0.000120088 0.000355798 44 1 0.000060080 0.000085578 -0.000084828 45 1 -0.000058460 -0.000191435 0.000079488 46 6 -0.000281608 -0.000512339 0.000359635 47 1 0.000173646 0.000443412 0.000105075 48 1 -0.000080322 0.000219293 -0.000310605 49 6 0.000158748 -0.000565722 0.000483551 50 6 0.000138860 0.000765916 -0.000332891 51 1 0.000327876 -0.001072504 -0.000460887 52 1 -0.000611765 0.000151038 -0.000036864 53 1 0.000001257 -0.000002248 0.001115287 54 6 0.001195347 0.001548588 -0.000429510 55 1 -0.000797392 -0.000788159 0.000143294 56 6 -0.000081887 -0.000272086 0.000215656 57 1 0.000018128 0.000017492 -0.000512334 58 1 -0.000334583 -0.000215206 0.000102985 59 17 0.000120100 0.000123982 -0.000331840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548588 RMS 0.000359310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt351 Step number 1 out of a maximum of 20 Point Number: 351 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13398 NET REACTION COORDINATE UP TO THIS POINT = 50.51529 # OF POINTS ALONG THE PATH = 351 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704197 0.057067 -0.271457 2 6 0 -2.447256 0.988174 -0.404093 3 6 0 -1.175706 0.490261 0.326749 4 6 0 -0.844412 -0.939773 -0.122027 5 6 0 -2.046035 -1.870613 0.084953 6 6 0 -3.273919 -1.369544 -0.659841 7 1 0 -2.201353 0.926225 -1.475359 8 1 0 -0.590709 -0.937950 -1.188161 9 1 0 0.025515 -1.317709 0.423579 10 1 0 -1.766351 -2.863736 -0.280516 11 1 0 -2.260257 -1.998204 1.151050 12 1 0 -3.059673 -1.384923 -1.737667 13 6 0 -4.763341 0.509877 -1.290120 14 1 0 -4.339671 0.625148 -2.293567 15 1 0 -5.547751 -0.248314 -1.348564 16 1 0 -5.243954 1.450383 -1.007919 17 6 0 -4.367288 0.066952 1.112207 18 1 0 -4.664184 1.074747 1.419049 19 1 0 -5.276256 -0.537575 1.064134 20 1 0 -3.746502 -0.355594 1.902617 21 6 0 -1.207366 0.572965 1.852929 22 1 0 -0.200644 0.497051 2.272105 23 1 0 -1.663249 1.487379 2.237289 24 1 0 -1.769208 -0.263177 2.265900 25 6 0 -2.729665 2.451076 -0.106821 26 1 0 -3.575494 2.827653 -0.684694 27 1 0 -2.963275 2.621181 0.947700 28 6 0 -1.498528 3.335798 -0.521385 29 1 0 -1.395365 3.264492 -1.607177 30 1 0 -1.669152 4.373271 -0.229991 31 6 0 0.098783 1.443902 -0.273249 32 1 0 -0.050756 1.329666 -1.350295 33 6 0 -0.346599 2.741966 0.158382 34 6 0 0.213977 3.419149 1.335297 35 1 0 -0.524428 4.041030 1.846966 36 1 0 0.731366 2.756823 2.029350 37 1 0 0.970880 4.116177 0.934250 38 6 0 1.510887 1.005019 0.144879 39 1 0 1.491488 0.441375 1.081547 40 7 0 -6.413856 -3.203668 -0.431767 41 1 0 -7.000468 -3.055289 -1.246188 42 1 0 -6.055441 -4.150354 -0.502862 43 1 0 -7.027341 -3.185585 0.376127 44 1 0 -4.126970 -2.040034 -0.504679 45 1 0 2.113629 1.895914 0.349290 46 6 0 2.251301 0.177524 -0.919420 47 1 0 1.769497 -0.794338 -1.043728 48 1 0 2.187447 0.691673 -1.886396 49 6 0 3.707024 -0.016671 -0.545932 50 6 0 4.653488 1.017397 -1.081764 51 1 0 4.369796 2.025323 -0.758546 52 1 0 5.687056 0.857195 -0.777603 53 1 0 4.624521 1.019161 -2.176060 54 6 0 4.044115 -1.054388 0.233719 55 1 0 3.260723 -1.753661 0.527774 56 6 0 5.393385 -1.392657 0.759578 57 1 0 5.392246 -1.439225 1.850232 58 1 0 6.168909 -0.699864 0.440400 59 17 0 5.902741 -3.034852 0.207833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3577757 0.1067585 0.0885418 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2320212401 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000096 -0.000016 0.000197 Rot= 1.000000 0.000028 0.000026 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98298169 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15089861D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153159 0.000235770 -0.000142861 2 6 -0.000022431 -0.000380325 -0.000225650 3 6 -0.000195539 0.000106933 0.000149148 4 6 0.000154735 -0.000008442 0.000293744 5 6 -0.000013145 0.000047936 0.000143034 6 6 0.000230272 0.000022003 0.000039224 7 1 -0.000060362 0.000004595 0.000091004 8 1 -0.000012040 -0.000007946 -0.000001496 9 1 -0.000271790 0.000037689 -0.000174267 10 1 0.000028380 -0.000022960 -0.000021617 11 1 0.000016953 -0.000013352 -0.000098198 12 1 0.000013184 0.000007005 0.000020100 13 6 0.000459043 0.000000933 -0.000281755 14 1 -0.000011378 0.000003532 0.000117943 15 1 -0.000201430 -0.000199618 0.000044251 16 1 -0.000100479 0.000155448 0.000056344 17 6 -0.000099067 0.000305984 0.000114139 18 1 0.000195509 -0.000223281 -0.000064059 19 1 -0.000130527 -0.000124869 0.000054526 20 1 -0.000125877 0.000007335 -0.000108297 21 6 0.000276389 -0.000084061 0.000048992 22 1 -0.000170108 0.000062205 -0.000142030 23 1 -0.000156049 0.000069314 0.000021537 24 1 0.000212258 0.000120148 -0.000088107 25 6 -0.000356930 -0.000006231 -0.000028912 26 1 0.000160221 -0.000080709 0.000153967 27 1 0.000092334 0.000014634 -0.000213277 28 6 -0.000230870 0.000183580 -0.000324114 29 1 -0.000034166 0.000054989 -0.000172547 30 1 0.000049064 0.000174306 0.000114571 31 6 0.000066375 0.000069082 0.000677896 32 1 0.000054383 0.000033915 -0.000121007 33 6 0.000099026 -0.000675605 0.000001301 34 6 0.000274863 0.000134156 0.000516607 35 1 0.000122575 -0.000146900 -0.000133157 36 1 -0.000257230 0.000320818 -0.000458203 37 1 -0.000106024 -0.000005581 0.000149723 38 6 -0.000051616 0.000099393 -0.000377248 39 1 -0.000034509 -0.000205147 0.000066797 40 7 -0.000207388 -0.000214022 -0.000017639 41 1 0.000146307 -0.000004690 0.000254804 42 1 -0.000139500 0.000302095 0.000129091 43 1 0.000201680 -0.000056471 -0.000258137 44 1 -0.000009459 -0.000014294 0.000040961 45 1 -0.000014566 0.000164207 0.000097705 46 6 0.000170900 0.000374089 0.000106899 47 1 -0.000175657 -0.000223927 -0.000081611 48 1 0.000011973 -0.000186387 0.000144666 49 6 -0.000224783 0.000328900 0.000152283 50 6 0.000276352 -0.000238290 0.000347917 51 1 -0.000263315 0.000316892 0.000107931 52 1 -0.000040828 0.000086574 -0.000046619 53 1 0.000207570 -0.000011933 -0.000435233 54 6 -0.000738812 -0.001197446 0.000273133 55 1 0.000597379 0.000544465 -0.000171684 56 6 0.000222505 -0.000130639 0.000094406 57 1 0.000011342 -0.000045130 -0.000153487 58 1 -0.000045620 -0.000027312 0.000056656 59 17 -0.000003235 0.000146644 -0.000340084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197446 RMS 0.000222097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt352 Step number 1 out of a maximum of 20 Point Number: 352 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13128 NET REACTION COORDINATE UP TO THIS POINT = 50.64657 # OF POINTS ALONG THE PATH = 352 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703269 0.057199 -0.272693 2 6 0 -2.447046 0.987378 -0.405239 3 6 0 -1.176571 0.491277 0.327854 4 6 0 -0.843835 -0.938867 -0.118949 5 6 0 -2.045298 -1.869816 0.088059 6 6 0 -3.272205 -1.369981 -0.658549 7 1 0 -2.199941 0.923791 -1.475902 8 1 0 -0.589323 -0.938090 -1.184889 9 1 0 0.024864 -1.316720 0.427235 10 1 0 -1.764627 -2.863473 -0.275455 11 1 0 -2.260415 -1.995888 1.154069 12 1 0 -3.056849 -1.387294 -1.736046 13 6 0 -4.761137 0.508146 -1.293557 14 1 0 -4.335588 0.623116 -2.295934 15 1 0 -5.544475 -0.252249 -1.352968 16 1 0 -5.244403 1.448336 -1.012656 17 6 0 -4.368944 0.068388 1.110308 18 1 0 -4.661629 1.076318 1.417228 19 1 0 -5.279601 -0.533998 1.061252 20 1 0 -3.750802 -0.356793 1.900753 21 6 0 -1.208962 0.576669 1.853552 22 1 0 -0.203007 0.502508 2.273334 23 1 0 -1.666701 1.491085 2.236041 24 1 0 -1.769873 -0.259112 2.267217 25 6 0 -2.730867 2.451083 -0.110740 26 1 0 -3.575938 2.826022 -0.689240 27 1 0 -2.964748 2.623181 0.942664 28 6 0 -1.499228 3.336098 -0.524651 29 1 0 -1.394176 3.264557 -1.610663 30 1 0 -1.668972 4.373986 -0.233126 31 6 0 0.099336 1.444046 -0.270368 32 1 0 -0.048414 1.329838 -1.348257 33 6 0 -0.348079 2.741124 0.158887 34 6 0 0.210593 3.421057 1.335902 35 1 0 -0.526889 4.046091 1.842854 36 1 0 0.723805 2.759668 2.031611 37 1 0 0.970634 4.113700 0.934282 38 6 0 1.511069 1.005764 0.147198 39 1 0 1.491362 0.439960 1.083364 40 7 0 -6.412507 -3.203743 -0.429241 41 1 0 -6.998209 -3.054754 -1.243519 42 1 0 -6.056772 -4.150621 -0.499060 43 1 0 -7.025005 -3.183295 0.378448 44 1 0 -4.125154 -2.040918 -0.502640 45 1 0 2.112430 1.897780 0.353297 46 6 0 2.251767 0.178944 -0.916795 47 1 0 1.768856 -0.792890 -1.042688 48 1 0 2.188655 0.692984 -1.883131 49 6 0 3.706371 -0.017183 -0.543075 50 6 0 4.653216 1.019235 -1.075757 51 1 0 4.359098 2.027594 -0.760164 52 1 0 5.683574 0.869257 -0.758874 53 1 0 4.638935 1.015990 -2.170177 54 6 0 4.043013 -1.059119 0.232840 55 1 0 3.261389 -1.757186 0.526296 56 6 0 5.393558 -1.396490 0.757643 57 1 0 5.393370 -1.445994 1.847479 58 1 0 6.167828 -0.701846 0.440043 59 17 0 5.904011 -3.035855 0.202981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3577414 0.1067619 0.0885327 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3242895802 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000013 0.000100 0.000159 Rot= 1.000000 0.000035 0.000026 -0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98300550 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15105629D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263376 -0.000174669 0.000000512 2 6 0.000009318 0.000213318 -0.000098583 3 6 0.000186203 0.000074980 0.000198954 4 6 -0.000218078 -0.000052009 0.000068792 5 6 0.000121046 0.000030057 0.000148625 6 6 -0.000107485 -0.000211507 0.000105175 7 1 0.000007224 0.000022610 -0.000034389 8 1 -0.000026045 0.000002466 -0.000001436 9 1 0.000134973 0.000008047 0.000083870 10 1 -0.000020871 0.000028021 -0.000036482 11 1 -0.000003839 -0.000015791 -0.000035955 12 1 -0.000015887 0.000029025 -0.000032566 13 6 -0.000122171 -0.000195019 -0.000046468 14 1 0.000014161 0.000065069 -0.000058889 15 1 0.000145124 0.000212914 0.000055682 16 1 0.000082166 -0.000161255 -0.000048135 17 6 0.000066796 -0.000234789 -0.000368668 18 1 -0.000101692 0.000308766 0.000099030 19 1 -0.000008310 0.000071292 -0.000029550 20 1 0.000139286 -0.000101504 0.000136478 21 6 -0.000165801 0.000052638 -0.000005505 22 1 0.000181335 0.000066332 -0.000007942 23 1 -0.000090125 0.000014638 0.000003897 24 1 -0.000004095 -0.000144287 0.000081652 25 6 0.000427080 -0.000090138 -0.000192261 26 1 -0.000231262 0.000079318 -0.000170323 27 1 -0.000075146 -0.000010050 0.000243819 28 6 0.000277280 -0.000432433 0.000018895 29 1 -0.000001757 0.000042108 0.000133969 30 1 0.000010738 -0.000043620 0.000021003 31 6 -0.000255988 -0.000133871 -0.000538275 32 1 -0.000029844 0.000001116 0.000200484 33 6 -0.000230294 0.000673111 -0.000151464 34 6 -0.000015395 -0.000072775 -0.000641692 35 1 -0.000283665 0.000176737 0.000205501 36 1 0.000215329 -0.000233315 0.000277231 37 1 0.000045758 0.000182424 0.000066056 38 6 0.000034503 0.000049802 0.000590409 39 1 0.000024816 0.000148224 -0.000203542 40 7 0.000165975 0.000276057 -0.000048275 41 1 -0.000146325 0.000086895 -0.000080969 42 1 0.000182988 -0.000366497 0.000041767 43 1 -0.000205637 0.000028526 0.000195185 44 1 0.000090718 0.000141947 -0.000047474 45 1 -0.000031067 -0.000194388 0.000059104 46 6 -0.000278333 -0.000256581 0.000029448 47 1 -0.000028609 0.000135883 0.000039644 48 1 0.000031239 0.000078518 -0.000239332 49 6 0.000450687 -0.000381940 0.000420588 50 6 -0.000329250 0.000324221 0.000902424 51 1 -0.000150445 -0.000199398 -0.000175382 52 1 0.000498263 -0.000158983 0.000199675 53 1 -0.000118453 -0.000125745 -0.000525873 54 6 0.000560923 0.001013377 -0.000408839 55 1 -0.000442367 -0.000390618 0.000070974 56 6 -0.000200263 -0.000017050 -0.000190153 57 1 -0.000088067 0.000054512 0.000327808 58 1 -0.000013288 0.000044600 -0.000037316 59 17 0.000199297 -0.000339316 -0.000570915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013377 RMS 0.000230256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt353 Step number 1 out of a maximum of 20 Point Number: 353 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14060 NET REACTION COORDINATE UP TO THIS POINT = 50.78717 # OF POINTS ALONG THE PATH = 353 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704043 0.056381 -0.273335 2 6 0 -2.447202 0.987310 -0.405043 3 6 0 -1.176685 0.491504 0.328909 4 6 0 -0.844797 -0.939318 -0.117159 5 6 0 -2.045982 -1.870369 0.088471 6 6 0 -3.272756 -1.370787 -0.658880 7 1 0 -2.199521 0.923006 -1.475823 8 1 0 -0.589937 -0.939247 -1.183073 9 1 0 0.024330 -1.316253 0.430470 10 1 0 -1.765063 -2.863444 -0.276323 11 1 0 -2.262897 -1.997785 1.153614 12 1 0 -3.056869 -1.386988 -1.736329 13 6 0 -4.760976 0.508043 -1.294270 14 1 0 -4.335232 0.623868 -2.296960 15 1 0 -5.543997 -0.251128 -1.353981 16 1 0 -5.243537 1.447608 -1.013060 17 6 0 -4.369197 0.067978 1.109418 18 1 0 -4.660111 1.076976 1.418169 19 1 0 -5.281756 -0.530693 1.059492 20 1 0 -3.752131 -0.359867 1.899875 21 6 0 -1.209631 0.577002 1.854646 22 1 0 -0.202811 0.506861 2.273292 23 1 0 -1.670534 1.489929 2.236983 24 1 0 -1.766960 -0.260705 2.269178 25 6 0 -2.729977 2.450691 -0.111177 26 1 0 -3.574786 2.825377 -0.691777 27 1 0 -2.966073 2.622662 0.942378 28 6 0 -1.498663 3.335571 -0.524234 29 1 0 -1.394623 3.265637 -1.609885 30 1 0 -1.669492 4.372912 -0.231973 31 6 0 0.098201 1.444096 -0.271848 32 1 0 -0.050301 1.327487 -1.348554 33 6 0 -0.347955 2.743626 0.157305 34 6 0 0.211658 3.423168 1.334310 35 1 0 -0.523262 4.055856 1.838255 36 1 0 0.718221 2.758841 2.034518 37 1 0 0.979251 4.108818 0.935215 38 6 0 1.509893 1.004810 0.148614 39 1 0 1.488898 0.438028 1.082483 40 7 0 -6.412779 -3.203490 -0.428322 41 1 0 -7.000063 -3.057007 -1.242420 42 1 0 -6.054008 -4.150531 -0.495774 43 1 0 -7.025301 -3.183937 0.380230 44 1 0 -4.125808 -2.040919 -0.503808 45 1 0 2.112562 1.894391 0.357901 46 6 0 2.251882 0.179190 -0.917368 47 1 0 1.768730 -0.791564 -1.045240 48 1 0 2.191840 0.695446 -1.883466 49 6 0 3.707288 -0.016444 -0.541483 50 6 0 4.653976 1.019214 -1.072652 51 1 0 4.338923 2.029549 -0.786840 52 1 0 5.678492 0.890305 -0.725430 53 1 0 4.668355 0.994082 -2.168131 54 6 0 4.043647 -1.057249 0.234122 55 1 0 3.260041 -1.759105 0.524194 56 6 0 5.392983 -1.396608 0.759501 57 1 0 5.389364 -1.449182 1.851282 58 1 0 6.168152 -0.701843 0.443787 59 17 0 5.904779 -3.036728 0.199974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3576288 0.1067500 0.0885153 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0936171436 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000010 -0.000034 0.000132 Rot= 1.000000 0.000017 0.000018 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98300805 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15121883D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239633 0.000214025 0.000101032 2 6 0.000241555 -0.000287212 -0.000255560 3 6 -0.000238302 -0.000051219 -0.000132372 4 6 0.000337557 0.000050838 0.000278439 5 6 -0.000143794 -0.000047086 -0.000063425 6 6 0.000238154 0.000257960 -0.000040473 7 1 -0.000028130 0.000045247 0.000129888 8 1 0.000064478 0.000033735 0.000048370 9 1 -0.000253290 0.000019312 -0.000233356 10 1 0.000024210 -0.000016586 0.000026889 11 1 0.000054883 -0.000015130 0.000195821 12 1 -0.000001691 -0.000063035 -0.000008579 13 6 0.000490446 -0.000039426 -0.000416930 14 1 -0.000064335 -0.000018200 0.000218147 15 1 -0.000344873 -0.000294260 -0.000031505 16 1 -0.000139867 0.000289838 0.000082414 17 6 -0.000023760 0.000413393 0.000157857 18 1 0.000165015 -0.000242965 -0.000115182 19 1 -0.000186316 -0.000201651 0.000020744 20 1 -0.000020041 -0.000004800 -0.000090336 21 6 0.000063496 0.000249798 -0.000133983 22 1 0.000082957 0.000054969 0.000088716 23 1 -0.000046695 0.000024556 -0.000000970 24 1 -0.000043017 -0.000197012 0.000023036 25 6 -0.000620395 -0.000052721 -0.000067841 26 1 0.000173932 0.000004686 0.000186161 27 1 0.000080262 0.000027455 -0.000155170 28 6 -0.000500619 0.000726809 -0.000349473 29 1 0.000033792 -0.000069562 -0.000259398 30 1 -0.000078025 0.000112611 -0.000021932 31 6 0.000120130 0.000434296 0.001172078 32 1 0.000033725 0.000104688 -0.000240927 33 6 0.000748589 -0.001148630 0.000282399 34 6 -0.000071844 -0.000176187 0.000346939 35 1 0.000237789 -0.000413300 -0.000237633 36 1 -0.000240923 0.000337368 -0.000386971 37 1 0.000048693 0.000154494 -0.000034276 38 6 -0.000052567 0.000010294 -0.001150437 39 1 -0.000104726 -0.000455491 0.000471102 40 7 -0.000032881 -0.000425998 0.000293018 41 1 0.000110637 -0.000119329 0.000154576 42 1 -0.000205216 0.000491125 -0.000091334 43 1 0.000125718 0.000077667 -0.000250411 44 1 -0.000115053 -0.000119026 0.000019146 45 1 0.000030426 0.000297823 0.000008916 46 6 0.000421394 0.000567813 0.000293445 47 1 -0.000091759 -0.000243587 -0.000041195 48 1 -0.000131805 -0.000084718 0.000178231 49 6 -0.000649517 0.000119968 -0.000132487 50 6 0.000643516 0.000692004 0.000179306 51 1 -0.000184455 0.000106601 -0.000060931 52 1 -0.000131116 -0.000109246 -0.000144312 53 1 -0.000184617 -0.000252748 0.000270121 54 6 -0.000903907 -0.001597564 0.000420284 55 1 0.000949491 0.000928156 -0.000253522 56 6 0.000053489 -0.000578630 0.000903803 57 1 0.000200453 0.000000024 -0.001089639 58 1 -0.000049914 -0.000091952 0.000152123 59 17 -0.000130971 0.000569716 -0.000212445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597564 RMS 0.000346420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt354 Step number 1 out of a maximum of 20 Point Number: 354 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14401 NET REACTION COORDINATE UP TO THIS POINT = 50.93119 # OF POINTS ALONG THE PATH = 354 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703160 0.057025 -0.273041 2 6 0 -2.446727 0.987763 -0.406691 3 6 0 -1.176985 0.492440 0.328137 4 6 0 -0.843441 -0.938239 -0.116829 5 6 0 -2.045080 -1.869564 0.089550 6 6 0 -3.271779 -1.370270 -0.657868 7 1 0 -2.198714 0.923110 -1.477005 8 1 0 -0.588202 -0.938171 -1.182604 9 1 0 0.024812 -1.315717 0.430385 10 1 0 -1.764184 -2.862829 -0.274730 11 1 0 -2.260358 -1.996590 1.155737 12 1 0 -3.056296 -1.388046 -1.735410 13 6 0 -4.760881 0.507069 -1.295051 14 1 0 -4.334741 0.623122 -2.297013 15 1 0 -5.543547 -0.253821 -1.355018 16 1 0 -5.245399 1.446748 -1.014182 17 6 0 -4.368627 0.069047 1.109596 18 1 0 -4.655425 1.078025 1.419457 19 1 0 -5.283016 -0.528280 1.059070 20 1 0 -3.752144 -0.362247 1.898624 21 6 0 -1.211361 0.578754 1.853984 22 1 0 -0.204591 0.512029 2.275203 23 1 0 -1.675821 1.490218 2.235442 24 1 0 -1.766817 -0.261650 2.267966 25 6 0 -2.731398 2.451586 -0.113837 26 1 0 -3.575702 2.826276 -0.694122 27 1 0 -2.967143 2.624327 0.939352 28 6 0 -1.498833 3.336560 -0.526528 29 1 0 -1.391807 3.264195 -1.612497 30 1 0 -1.669684 4.374230 -0.236128 31 6 0 0.099778 1.444613 -0.270011 32 1 0 -0.047894 1.331098 -1.347945 33 6 0 -0.348036 2.741139 0.158819 34 6 0 0.210139 3.420195 1.335672 35 1 0 -0.522699 4.055530 1.835636 36 1 0 0.712015 2.756592 2.037508 37 1 0 0.982129 4.101228 0.936995 38 6 0 1.510990 1.005121 0.148004 39 1 0 1.489056 0.434657 1.081710 40 7 0 -6.411765 -3.204447 -0.426932 41 1 0 -6.999277 -3.059637 -1.240811 42 1 0 -6.055391 -4.151294 -0.493026 43 1 0 -7.023427 -3.181738 0.381285 44 1 0 -4.124862 -2.041149 -0.502180 45 1 0 2.112698 1.895514 0.359623 46 6 0 2.252542 0.180473 -0.916140 47 1 0 1.767748 -0.790115 -1.045562 48 1 0 2.192320 0.697127 -1.881847 49 6 0 3.706274 -0.017422 -0.539279 50 6 0 4.652956 1.021318 -1.069713 51 1 0 4.317656 2.033463 -0.811173 52 1 0 5.671994 0.910954 -0.700057 53 1 0 4.686744 0.971861 -2.162818 54 6 0 4.042598 -1.060313 0.234567 55 1 0 3.260936 -1.757103 0.527063 56 6 0 5.392926 -1.399378 0.758175 57 1 0 5.395069 -1.449625 1.846776 58 1 0 6.166410 -0.703281 0.440531 59 17 0 5.904283 -3.036428 0.198107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3577195 0.1067710 0.0885305 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3365312081 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000005 0.000008 0.000025 Rot= 1.000000 0.000028 0.000006 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98301314 A.U. after 13 cycles NFock= 13 Conv=0.88D-09 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14997330D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161060 0.000026176 -0.000462652 2 6 -0.000176686 0.000026998 0.000054677 3 6 0.000172165 -0.000055310 0.000331924 4 6 -0.000360828 -0.000074778 -0.000025689 5 6 0.000153190 0.000042573 0.000204728 6 6 -0.000126072 -0.000167179 0.000101387 7 1 -0.000038370 -0.000021621 -0.000064172 8 1 -0.000008611 -0.000018320 0.000009824 9 1 0.000112014 0.000042235 0.000075260 10 1 0.000037087 -0.000010419 0.000005287 11 1 0.000003611 0.000038807 -0.000251055 12 1 0.000022280 0.000017188 0.000030118 13 6 -0.000057325 -0.000048483 0.000164584 14 1 0.000027511 0.000023362 -0.000068214 15 1 0.000127210 0.000136286 0.000031785 16 1 0.000124102 -0.000195309 -0.000049553 17 6 -0.000034406 -0.000355085 -0.000062533 18 1 -0.000089478 0.000137732 0.000057013 19 1 0.000230070 0.000207192 0.000027119 20 1 -0.000052636 0.000043802 -0.000010307 21 6 0.000060539 -0.000365772 0.000290222 22 1 -0.000299911 0.000045502 -0.000213624 23 1 -0.000082538 0.000005458 0.000003533 24 1 0.000257483 0.000336051 -0.000129811 25 6 0.000454854 0.000060326 -0.000164871 26 1 -0.000100497 -0.000010671 -0.000079825 27 1 -0.000004149 0.000002531 0.000044789 28 6 0.000454721 -0.000991626 0.000030486 29 1 -0.000065907 0.000062376 0.000262329 30 1 0.000104654 0.000143178 0.000123928 31 6 -0.000228727 -0.000258791 -0.000732112 32 1 -0.000019019 -0.000127306 0.000178488 33 6 -0.000594180 0.001035969 -0.000466671 34 6 0.000207898 0.000179358 -0.000302688 35 1 -0.000411476 0.000280370 0.000291599 36 1 0.000256286 -0.000368416 0.000288418 37 1 -0.000012430 0.000225690 -0.000031244 38 6 -0.000188779 -0.000213072 0.001160418 39 1 0.000015347 0.000389870 -0.000286167 40 7 0.000036940 0.000313003 -0.000089922 41 1 -0.000043467 0.000061099 -0.000052456 42 1 0.000224442 -0.000420918 -0.000022913 43 1 -0.000218867 0.000071671 0.000274022 44 1 0.000117771 0.000139789 -0.000013328 45 1 -0.000022086 -0.000124023 0.000015077 46 6 -0.000172264 -0.000369433 -0.000509306 47 1 0.000113123 0.000160374 0.000035879 48 1 0.000100496 -0.000068516 -0.000015931 49 6 0.000466669 0.000507835 0.000313962 50 6 -0.000222971 0.000010674 0.001041154 51 1 0.000168792 -0.000584862 -0.000110725 52 1 -0.000304569 0.000042466 -0.000221090 53 1 0.000113198 0.000082593 -0.000534333 54 6 0.000708730 0.001056399 -0.000210767 55 1 -0.000919254 -0.000956497 0.000187956 56 6 0.000340028 0.000579632 -0.001059664 57 1 -0.000195002 -0.000221212 0.001109388 58 1 -0.000134504 -0.000168352 -0.000010555 59 17 0.000134858 -0.000338595 -0.000493176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160418 RMS 0.000322925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt355 Step number 1 out of a maximum of 20 Point Number: 355 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13498 NET REACTION COORDINATE UP TO THIS POINT = 51.06616 # OF POINTS ALONG THE PATH = 355 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703473 0.056565 -0.274621 2 6 0 -2.446894 0.986688 -0.406387 3 6 0 -1.177570 0.492061 0.329774 4 6 0 -0.844620 -0.938648 -0.114709 5 6 0 -2.045555 -1.869761 0.090837 6 6 0 -3.271773 -1.371107 -0.657945 7 1 0 -2.198476 0.921379 -1.476776 8 1 0 -0.588226 -0.938967 -1.180121 9 1 0 0.024044 -1.315128 0.433396 10 1 0 -1.763867 -2.863206 -0.272505 11 1 0 -2.262433 -1.995935 1.156155 12 1 0 -3.055346 -1.389609 -1.735209 13 6 0 -4.759881 0.506986 -1.296405 14 1 0 -4.333540 0.623942 -2.298283 15 1 0 -5.542012 -0.253833 -1.356895 16 1 0 -5.244265 1.445717 -1.015083 17 6 0 -4.368774 0.068711 1.108341 18 1 0 -4.652405 1.078492 1.419703 19 1 0 -5.284972 -0.524285 1.057777 20 1 0 -3.753769 -0.365452 1.896776 21 6 0 -1.212473 0.579745 1.855205 22 1 0 -0.206007 0.518667 2.274793 23 1 0 -1.681593 1.489374 2.235469 24 1 0 -1.762848 -0.261828 2.269911 25 6 0 -2.730174 2.450715 -0.114759 26 1 0 -3.574591 2.825018 -0.695382 27 1 0 -2.966148 2.624499 0.938137 28 6 0 -1.498588 3.334825 -0.527811 29 1 0 -1.392729 3.262564 -1.613130 30 1 0 -1.669453 4.373165 -0.237682 31 6 0 0.098595 1.444345 -0.270339 32 1 0 -0.048786 1.326758 -1.347378 33 6 0 -0.348614 2.743958 0.156800 34 6 0 0.209789 3.424523 1.333950 35 1 0 -0.521670 4.065763 1.830700 36 1 0 0.706076 2.758628 2.039745 37 1 0 0.986838 4.100177 0.935470 38 6 0 1.509151 1.004203 0.151449 39 1 0 1.485789 0.433654 1.083180 40 7 0 -6.412022 -3.203781 -0.426002 41 1 0 -7.000701 -3.060495 -1.239610 42 1 0 -6.055792 -4.151757 -0.490698 43 1 0 -7.022900 -3.178156 0.383598 44 1 0 -4.124854 -2.041181 -0.502064 45 1 0 2.110721 1.893679 0.365357 46 6 0 2.253293 0.180676 -0.915183 47 1 0 1.770101 -0.789882 -1.045167 48 1 0 2.195468 0.697774 -1.880189 49 6 0 3.707498 -0.015153 -0.535991 50 6 0 4.653271 1.021637 -1.065429 51 1 0 4.303798 2.034388 -0.829955 52 1 0 5.666844 0.926607 -0.676244 53 1 0 4.709453 0.956463 -2.160019 54 6 0 4.043714 -1.060045 0.235489 55 1 0 3.260612 -1.763564 0.523323 56 6 0 5.394070 -1.400232 0.758716 57 1 0 5.392218 -1.458425 1.850500 58 1 0 6.168459 -0.705608 0.443635 59 17 0 5.904679 -3.037370 0.193881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3576236 0.1067623 0.0885128 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2184448947 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000000 -0.000050 0.000143 Rot= 1.000000 0.000031 0.000018 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98301175 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14941241D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121529 -0.000133452 0.000262917 2 6 0.000167379 0.000119773 -0.000204560 3 6 -0.000098170 0.000131211 -0.000197781 4 6 0.000376802 0.000026363 0.000199442 5 6 -0.000061218 -0.000070023 -0.000072614 6 6 0.000082922 0.000065261 -0.000017344 7 1 0.000045991 0.000002867 0.000055037 8 1 -0.000003521 0.000001116 -0.000058951 9 1 -0.000115346 -0.000011931 -0.000071700 10 1 -0.000021784 0.000015072 0.000016722 11 1 -0.000021122 -0.000037196 0.000161197 12 1 -0.000006844 -0.000008132 -0.000031252 13 6 0.000068861 -0.000228816 -0.000167940 14 1 0.000020090 -0.000010320 -0.000012608 15 1 -0.000094360 -0.000027710 -0.000040811 16 1 -0.000110164 0.000233992 0.000056783 17 6 0.000142771 0.000263229 -0.000061401 18 1 0.000006746 -0.000022296 -0.000002851 19 1 -0.000182509 -0.000176306 -0.000042444 20 1 0.000051898 0.000009058 0.000022579 21 6 -0.000117466 0.000441376 -0.000338372 22 1 0.000382252 0.000002817 0.000230545 23 1 0.000002471 0.000016902 0.000004777 24 1 -0.000260891 -0.000432523 0.000214997 25 6 -0.000300430 -0.000138327 -0.000026352 26 1 -0.000023940 0.000034269 -0.000029765 27 1 -0.000019424 -0.000001043 0.000090958 28 6 -0.000268411 0.000866416 -0.000222167 29 1 0.000036529 -0.000027276 -0.000258685 30 1 -0.000066381 -0.000142947 -0.000096966 31 6 -0.000128143 0.000350292 0.000717858 32 1 0.000007708 0.000113659 -0.000067025 33 6 0.000679292 -0.001034888 0.000230896 34 6 0.000039515 -0.000214490 -0.000068606 35 1 0.000017934 -0.000217955 -0.000079786 36 1 -0.000075772 0.000267662 -0.000304571 37 1 -0.000035770 0.000098299 0.000076094 38 6 0.000043340 -0.000044198 -0.000987833 39 1 -0.000033294 -0.000301097 0.000426292 40 7 -0.000095961 -0.000254313 0.000115449 41 1 0.000063646 0.000017906 0.000120052 42 1 -0.000132739 0.000316270 0.000104650 43 1 0.000162672 -0.000055410 -0.000230141 44 1 -0.000091066 -0.000077010 -0.000014629 45 1 0.000102532 0.000098962 -0.000016941 46 6 0.000218867 0.000302912 0.000836886 47 1 -0.000073047 -0.000191890 -0.000051682 48 1 -0.000155417 0.000174642 -0.000200840 49 6 -0.000676914 -0.000854431 0.000443755 50 6 0.000790015 0.000845835 -0.001041363 51 1 0.000293508 -0.000431548 -0.000068227 52 1 -0.000444598 0.000103047 -0.000221047 53 1 -0.000220011 0.000064118 0.001425863 54 6 -0.000915930 -0.000655173 0.000187714 55 1 0.001005604 0.001025250 -0.000360141 56 6 -0.000554889 -0.000846587 0.001367639 57 1 0.000141393 0.000297702 -0.001261066 58 1 0.000262568 0.000370980 0.000081060 59 17 0.000070693 -0.000029969 -0.000521698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425863 RMS 0.000359804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt356 Step number 1 out of a maximum of 20 Point Number: 356 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13445 NET REACTION COORDINATE UP TO THIS POINT = 51.20061 # OF POINTS ALONG THE PATH = 356 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703006 0.056412 -0.275126 2 6 0 -2.446310 0.986833 -0.408468 3 6 0 -1.177495 0.493129 0.329351 4 6 0 -0.844097 -0.938534 -0.112845 5 6 0 -2.045564 -1.869556 0.092491 6 6 0 -3.271287 -1.371551 -0.657499 7 1 0 -2.196904 0.920223 -1.478285 8 1 0 -0.587163 -0.940330 -1.178243 9 1 0 0.023511 -1.314745 0.436429 10 1 0 -1.763625 -2.863369 -0.269489 11 1 0 -2.263375 -1.994951 1.157999 12 1 0 -3.054273 -1.390832 -1.734685 13 6 0 -4.758943 0.505612 -1.298487 14 1 0 -4.331240 0.622689 -2.299883 15 1 0 -5.540487 -0.255866 -1.359960 16 1 0 -5.245095 1.444461 -1.018050 17 6 0 -4.369503 0.070082 1.107047 18 1 0 -4.651639 1.080217 1.417989 19 1 0 -5.286791 -0.522393 1.055354 20 1 0 -3.756090 -0.365211 1.896019 21 6 0 -1.214615 0.581863 1.855068 22 1 0 -0.208661 0.520467 2.278324 23 1 0 -1.684063 1.492196 2.233508 24 1 0 -1.767318 -0.259553 2.269913 25 6 0 -2.731026 2.451089 -0.118321 26 1 0 -3.574613 2.824531 -0.701143 27 1 0 -2.969016 2.625610 0.934421 28 6 0 -1.498257 3.336076 -0.530400 29 1 0 -1.390790 3.263110 -1.616052 30 1 0 -1.669395 4.374168 -0.240694 31 6 0 0.098510 1.443789 -0.269232 32 1 0 -0.047938 1.328002 -1.346800 33 6 0 -0.348577 2.742695 0.156622 34 6 0 0.209624 3.424405 1.332543 35 1 0 -0.521716 4.067021 1.827047 36 1 0 0.704666 2.759845 2.038554 37 1 0 0.987898 4.098253 0.934242 38 6 0 1.508777 1.003521 0.152665 39 1 0 1.483475 0.431509 1.084870 40 7 0 -6.411891 -3.204218 -0.422029 41 1 0 -7.000828 -3.061377 -1.234978 42 1 0 -6.054618 -4.151184 -0.485296 43 1 0 -7.022299 -3.179490 0.387036 44 1 0 -4.124644 -2.041569 -0.501298 45 1 0 2.111057 1.892743 0.368643 46 6 0 2.253561 0.181063 -0.911830 47 1 0 1.769666 -0.789799 -1.043868 48 1 0 2.196070 0.699754 -1.877009 49 6 0 3.707063 -0.015804 -0.531765 50 6 0 4.654781 1.023368 -1.058741 51 1 0 4.303219 2.035125 -0.828484 52 1 0 5.665823 0.930949 -0.664501 53 1 0 4.713479 0.953347 -2.149604 54 6 0 4.042640 -1.060829 0.238283 55 1 0 3.260050 -1.759687 0.525629 56 6 0 5.391910 -1.403547 0.762146 57 1 0 5.390337 -1.465062 1.851621 58 1 0 6.166887 -0.704301 0.452616 59 17 0 5.905863 -3.037145 0.186938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3576765 0.1067665 0.0885071 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2529325937 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000056 0.000023 0.000243 Rot= 1.000000 0.000036 0.000029 0.000005 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98303455 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15024447D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089587 0.000004287 -0.000249552 2 6 -0.000059941 0.000039861 0.000232475 3 6 -0.000071761 -0.000205948 0.000122335 4 6 -0.000070638 0.000025860 -0.000031143 5 6 -0.000004168 -0.000000814 0.000133257 6 6 0.000024517 -0.000000581 0.000094087 7 1 -0.000001992 -0.000010958 -0.000080679 8 1 0.000030951 0.000018909 0.000019350 9 1 0.000069449 -0.000026740 0.000021199 10 1 0.000002636 -0.000005727 -0.000022715 11 1 0.000020398 0.000003059 -0.000006304 12 1 -0.000026323 -0.000001178 0.000012443 13 6 -0.000074499 0.000073708 -0.000068520 14 1 -0.000027507 -0.000005583 0.000043973 15 1 -0.000032121 -0.000002638 -0.000012121 16 1 0.000108568 -0.000116536 -0.000037728 17 6 -0.000125008 -0.000132637 -0.000108598 18 1 -0.000074373 0.000042385 0.000024604 19 1 0.000159481 0.000123797 0.000000833 20 1 0.000074815 0.000010590 0.000062855 21 6 -0.000109293 -0.000039189 0.000143753 22 1 -0.000142088 0.000024126 -0.000152024 23 1 0.000020913 -0.000027680 0.000015148 24 1 0.000147159 0.000149465 -0.000094199 25 6 -0.000002793 0.000145882 -0.000118849 26 1 0.000084933 -0.000022820 0.000081206 27 1 0.000063698 -0.000021404 -0.000188132 28 6 0.000178159 -0.000434346 0.000057099 29 1 0.000000803 0.000004443 0.000109625 30 1 0.000020517 -0.000009821 0.000005710 31 6 -0.000030114 0.000084096 -0.000007899 32 1 0.000024970 -0.000073733 0.000010313 33 6 -0.000116978 0.000450522 -0.000322549 34 6 -0.000278067 0.000143471 -0.000309588 35 1 -0.000031910 -0.000102953 0.000098556 36 1 0.000227353 -0.000245793 0.000322956 37 1 0.000029396 0.000247832 -0.000087174 38 6 -0.000002194 0.000030113 0.000598428 39 1 0.000043386 0.000172967 -0.000151098 40 7 0.000201118 0.000167417 0.000148495 41 1 -0.000069915 -0.000034472 -0.000231869 42 1 0.000083819 -0.000197340 -0.000132692 43 1 -0.000216327 0.000088151 0.000323389 44 1 0.000024373 0.000007661 -0.000047869 45 1 -0.000175139 -0.000157214 -0.000073230 46 6 0.000004646 -0.000154846 -0.000401168 47 1 0.000183757 0.000259890 0.000003729 48 1 0.000007894 -0.000173865 0.000181573 49 6 0.000066417 0.000843633 0.000015641 50 6 -0.000321999 -0.000594275 0.000591046 51 1 -0.000105888 0.000250185 0.000209337 52 1 0.000014757 -0.000029024 -0.000121319 53 1 0.000181184 0.000122763 -0.000672061 54 6 0.000508863 0.000002660 0.000314375 55 1 -0.000590167 -0.000704152 0.000158543 56 6 0.000715375 0.000273072 -0.000467668 57 1 -0.000057069 -0.000199790 0.000095197 58 1 -0.000501934 -0.000513114 0.000165108 59 17 -0.000093687 0.000434366 -0.000219894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843633 RMS 0.000211458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt357 Step number 1 out of a maximum of 20 Point Number: 357 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13311 NET REACTION COORDINATE UP TO THIS POINT = 51.33372 # OF POINTS ALONG THE PATH = 357 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702828 0.056060 -0.276734 2 6 0 -2.446144 0.985888 -0.408806 3 6 0 -1.178323 0.492757 0.329927 4 6 0 -0.843928 -0.938922 -0.111131 5 6 0 -2.045361 -1.869502 0.094107 6 6 0 -3.270535 -1.372320 -0.657283 7 1 0 -2.195371 0.918895 -1.478527 8 1 0 -0.584846 -0.941516 -1.175750 9 1 0 0.022817 -1.314660 0.439732 10 1 0 -1.763253 -2.863819 -0.266230 11 1 0 -2.263698 -1.993185 1.159862 12 1 0 -3.052656 -1.392659 -1.734250 13 6 0 -4.757937 0.504253 -1.301456 14 1 0 -4.328699 0.620837 -2.302254 15 1 0 -5.538666 -0.258260 -1.363740 16 1 0 -5.244912 1.442509 -1.022643 17 6 0 -4.370518 0.071123 1.104857 18 1 0 -4.653477 1.082237 1.413534 19 1 0 -5.287971 -0.519906 1.052602 20 1 0 -3.758133 -0.362609 1.895807 21 6 0 -1.216985 0.583205 1.855307 22 1 0 -0.211963 0.518757 2.279043 23 1 0 -1.683631 1.495945 2.231652 24 1 0 -1.773305 -0.255059 2.270197 25 6 0 -2.730745 2.450628 -0.120886 26 1 0 -3.573232 2.823561 -0.705443 27 1 0 -2.969519 2.626978 0.930706 28 6 0 -1.497600 3.334034 -0.532897 29 1 0 -1.388614 3.258606 -1.618229 30 1 0 -1.669465 4.373026 -0.246771 31 6 0 0.099081 1.444276 -0.268109 32 1 0 -0.046042 1.325895 -1.345451 33 6 0 -0.348537 2.743841 0.155550 34 6 0 0.208575 3.426498 1.331249 35 1 0 -0.523687 4.067219 1.825791 36 1 0 0.705379 2.763519 2.038662 37 1 0 0.984746 4.102110 0.931640 38 6 0 1.508953 1.005011 0.155729 39 1 0 1.483625 0.434170 1.087966 40 7 0 -6.411884 -3.204068 -0.417456 41 1 0 -7.003599 -3.061688 -1.229093 42 1 0 -6.053962 -4.151618 -0.481311 43 1 0 -7.021615 -3.180091 0.393239 44 1 0 -4.123625 -2.042268 -0.501002 45 1 0 2.109985 1.894679 0.370716 46 6 0 2.254360 0.182335 -0.909871 47 1 0 1.770536 -0.787596 -1.041425 48 1 0 2.197602 0.699786 -1.874456 49 6 0 3.707553 -0.014388 -0.528384 50 6 0 4.655596 1.024842 -1.050922 51 1 0 4.312287 2.035375 -0.799603 52 1 0 5.669207 0.922534 -0.666407 53 1 0 4.708700 0.973850 -2.144838 54 6 0 4.042503 -1.063379 0.238614 55 1 0 3.259055 -1.767297 0.521672 56 6 0 5.392077 -1.406937 0.761623 57 1 0 5.388442 -1.475590 1.851547 58 1 0 6.166135 -0.708136 0.456206 59 17 0 5.905463 -3.036927 0.181810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3576813 0.1067764 0.0885010 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3098000749 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000007 -0.000004 0.000202 Rot= 1.000000 0.000021 0.000025 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98305327 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15140606D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057050 -0.000174237 -0.000046189 2 6 0.000050388 0.000277823 -0.000297875 3 6 0.000168730 -0.000043873 0.000193329 4 6 0.000058153 0.000147290 0.000188894 5 6 -0.000102179 -0.000047312 0.000232631 6 6 0.000084991 0.000072814 0.000067659 7 1 -0.000061760 -0.000040960 0.000021299 8 1 -0.000030810 0.000018136 -0.000148560 9 1 0.000121279 -0.000018181 0.000054461 10 1 -0.000007922 -0.000028704 -0.000033091 11 1 0.000005434 -0.000022925 -0.000111715 12 1 -0.000024437 -0.000001077 -0.000005021 13 6 0.000107186 -0.000356355 -0.000215893 14 1 -0.000046938 0.000002815 0.000026862 15 1 0.000031477 0.000106859 0.000011090 16 1 -0.000038507 0.000175787 0.000088703 17 6 -0.000019250 0.000438509 0.000025570 18 1 0.000075753 -0.000201336 -0.000002487 19 1 -0.000108869 -0.000215962 0.000029673 20 1 -0.000058722 0.000026844 -0.000105282 21 6 -0.000138478 0.000320487 -0.000118753 22 1 0.000130910 0.000020459 0.000037986 23 1 0.000055858 -0.000092830 0.000035675 24 1 0.000005809 -0.000150306 0.000062165 25 6 0.000032530 -0.000053808 -0.000360013 26 1 0.000011198 -0.000023323 0.000070737 27 1 -0.000067205 0.000019497 0.000215385 28 6 -0.000077082 0.000273267 -0.000415240 29 1 -0.000036633 0.000011143 0.000078541 30 1 0.000000458 -0.000002623 0.000063368 31 6 -0.000113898 -0.000001634 0.000174564 32 1 -0.000031256 0.000028550 -0.000049628 33 6 0.000148617 -0.000465399 -0.000008772 34 6 0.000124094 -0.000104489 -0.000105195 35 1 -0.000266292 0.000157945 0.000188911 36 1 0.000031925 -0.000012684 -0.000136461 37 1 0.000050348 0.000243128 0.000029411 38 6 -0.000055966 -0.000140298 -0.000363713 39 1 0.000064535 -0.000111729 0.000081201 40 7 -0.000288878 -0.000303157 0.000414845 41 1 0.000224982 -0.000157646 0.000033337 42 1 -0.000205499 0.000438047 -0.000132847 43 1 0.000270431 0.000047835 -0.000212584 44 1 -0.000108029 -0.000063944 -0.000026837 45 1 0.000045550 0.000054531 0.000000264 46 6 0.000203921 0.000232527 0.000887464 47 1 -0.000027264 -0.000297591 -0.000030050 48 1 -0.000077787 0.000302496 -0.000344318 49 6 -0.000106807 -0.001137186 0.000253262 50 6 0.000177869 0.000758642 0.000051271 51 1 0.000039401 -0.000074758 -0.000208431 52 1 0.000175072 -0.000174413 0.000027940 53 1 -0.000358610 -0.000081692 0.000508255 54 6 -0.000701982 -0.000001332 -0.000086868 55 1 0.000678413 0.000675519 -0.000240592 56 6 -0.000699458 -0.000643044 0.000821383 57 1 0.000026952 0.000235695 -0.000436379 58 1 0.000397144 0.000514641 -0.000101004 59 17 0.000204063 -0.000356480 -0.000632335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137186 RMS 0.000251467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt358 Step number 1 out of a maximum of 20 Point Number: 358 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14222 NET REACTION COORDINATE UP TO THIS POINT = 51.47594 # OF POINTS ALONG THE PATH = 358 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703026 0.055845 -0.276731 2 6 0 -2.446098 0.986064 -0.409267 3 6 0 -1.177694 0.493862 0.330764 4 6 0 -0.844194 -0.938126 -0.109803 5 6 0 -2.045482 -1.869585 0.095461 6 6 0 -3.270547 -1.372717 -0.656406 7 1 0 -2.196343 0.917409 -1.478749 8 1 0 -0.587105 -0.940505 -1.175374 9 1 0 0.024493 -1.312998 0.440093 10 1 0 -1.762869 -2.863580 -0.265657 11 1 0 -2.264940 -1.994121 1.160257 12 1 0 -3.052741 -1.393670 -1.733452 13 6 0 -4.757086 0.503777 -1.302209 14 1 0 -4.327899 0.619980 -2.303018 15 1 0 -5.537812 -0.257858 -1.364514 16 1 0 -5.244350 1.442527 -1.023619 17 6 0 -4.372095 0.071504 1.104485 18 1 0 -4.656020 1.081296 1.412270 19 1 0 -5.287846 -0.523858 1.052919 20 1 0 -3.759655 -0.360905 1.895182 21 6 0 -1.215826 0.584685 1.855949 22 1 0 -0.210943 0.514590 2.279329 23 1 0 -1.677348 1.499306 2.233417 24 1 0 -1.776441 -0.251104 2.270659 25 6 0 -2.730635 2.450758 -0.121903 26 1 0 -3.573538 2.822968 -0.705366 27 1 0 -2.970593 2.626879 0.930400 28 6 0 -1.498033 3.334937 -0.533969 29 1 0 -1.390185 3.260288 -1.618919 30 1 0 -1.669094 4.373601 -0.245313 31 6 0 0.098593 1.443351 -0.268183 32 1 0 -0.046097 1.325348 -1.345919 33 6 0 -0.349076 2.743427 0.154864 34 6 0 0.207845 3.428246 1.330235 35 1 0 -0.526661 4.065925 1.828015 36 1 0 0.709841 2.766602 2.034463 37 1 0 0.979058 4.108948 0.928994 38 6 0 1.509019 1.004870 0.155539 39 1 0 1.485372 0.435882 1.089050 40 7 0 -6.411575 -3.204821 -0.418009 41 1 0 -7.001075 -3.059189 -1.230009 42 1 0 -6.058739 -4.152785 -0.484540 43 1 0 -7.020605 -3.178456 0.391819 44 1 0 -4.123738 -2.043156 -0.499860 45 1 0 2.110062 1.895612 0.368159 46 6 0 2.254308 0.181390 -0.907520 47 1 0 1.770651 -0.790024 -1.038936 48 1 0 2.196654 0.699800 -1.873497 49 6 0 3.707699 -0.016673 -0.528611 50 6 0 4.655370 1.025870 -1.049004 51 1 0 4.332431 2.034368 -0.766439 52 1 0 5.675977 0.900541 -0.691599 53 1 0 4.679126 1.000146 -2.142595 54 6 0 4.042320 -1.063247 0.239286 55 1 0 3.259658 -1.763627 0.523377 56 6 0 5.390658 -1.407781 0.763442 57 1 0 5.386024 -1.476139 1.852804 58 1 0 6.165359 -0.704558 0.460608 59 17 0 5.906811 -3.037624 0.179670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3575981 0.1067690 0.0884880 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2090106808 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000071 0.000112 0.000070 Rot= 1.000000 -0.000020 0.000007 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98306170 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15281865D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111196 -0.000056797 0.000037756 2 6 0.000017605 0.000047525 0.000293086 3 6 -0.000229447 -0.000188707 -0.000222235 4 6 0.000354165 -0.000163878 0.000108551 5 6 0.000092561 0.000086107 -0.000147575 6 6 -0.000069979 -0.000059535 0.000042610 7 1 0.000152035 0.000029834 -0.000133107 8 1 0.000026067 -0.000009947 0.000150029 9 1 -0.000340866 0.000018882 -0.000201774 10 1 0.000001327 0.000025395 0.000013313 11 1 0.000038372 -0.000012293 0.000302347 12 1 -0.000011930 0.000006527 0.000042636 13 6 0.000012473 0.000185953 -0.000140253 14 1 0.000009645 0.000016238 0.000017177 15 1 -0.000251569 -0.000193908 -0.000012059 16 1 0.000115409 -0.000071797 -0.000019366 17 6 -0.000177532 -0.000648383 -0.000516470 18 1 -0.000259788 0.000450453 0.000163912 19 1 0.000237769 0.000328431 -0.000046565 20 1 0.000290134 -0.000085398 0.000272268 21 6 -0.000184899 0.000007157 0.000020659 22 1 0.000088723 0.000052797 0.000008025 23 1 -0.000048834 0.000044674 0.000009124 24 1 0.000082333 -0.000031426 0.000010352 25 6 -0.000157874 -0.000023725 0.000397072 26 1 -0.000202002 0.000132470 -0.000205606 27 1 0.000192875 -0.000063543 -0.000291703 28 6 0.000071448 0.000002369 0.000356861 29 1 0.000092937 0.000023575 -0.000241494 30 1 -0.000035208 -0.000141502 -0.000121701 31 6 -0.000012941 0.000241626 0.000097193 32 1 -0.000022752 -0.000005224 0.000125488 33 6 0.000155127 0.000221564 -0.000057010 34 6 -0.000349329 0.000140075 -0.000336219 35 1 0.000180350 -0.000371551 -0.000175800 36 1 0.000132093 -0.000085746 0.000184627 37 1 -0.000049048 0.000104419 0.000037737 38 6 0.000060524 0.000319340 0.000297618 39 1 -0.000081321 -0.000019548 0.000100448 40 7 0.000160313 0.000439825 -0.000171967 41 1 -0.000155683 0.000139464 -0.000236554 42 1 0.000271910 -0.000552599 0.000072256 43 1 -0.000277555 -0.000000364 0.000441654 44 1 0.000072137 0.000115810 -0.000063132 45 1 -0.000132559 -0.000134265 -0.000007899 46 6 -0.000179642 -0.000232083 -0.000887634 47 1 0.000182383 0.000469360 0.000008362 48 1 0.000004198 -0.000389205 0.000493827 49 6 -0.000055462 0.001341412 -0.000288349 50 6 -0.000319861 -0.000254382 0.001107831 51 1 -0.000243480 0.000108599 0.000096605 52 1 0.000382770 -0.000067618 -0.000053357 53 1 0.000022111 -0.000164269 -0.000853752 54 6 0.000546509 -0.000438139 0.000294193 55 1 -0.000554395 -0.000580830 0.000131553 56 6 0.000897749 0.000436658 -0.000234316 57 1 0.000014699 -0.000148538 -0.000104299 58 1 -0.000633357 -0.000833432 0.000251021 59 17 -0.000032631 0.000492098 -0.000215990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341412 RMS 0.000286529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt359 Step number 1 out of a maximum of 20 Point Number: 359 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14111 NET REACTION COORDINATE UP TO THIS POINT = 51.61705 # OF POINTS ALONG THE PATH = 359 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702975 0.055656 -0.277690 2 6 0 -2.445960 0.986014 -0.410026 3 6 0 -1.178523 0.493418 0.330166 4 6 0 -0.843674 -0.938995 -0.108660 5 6 0 -2.045832 -1.869231 0.096590 6 6 0 -3.270498 -1.373110 -0.656184 7 1 0 -2.194404 0.917669 -1.479495 8 1 0 -0.584362 -0.943204 -1.173338 9 1 0 0.021258 -1.315360 0.443068 10 1 0 -1.763792 -2.863793 -0.263304 11 1 0 -2.264400 -1.992506 1.162536 12 1 0 -3.051995 -1.394317 -1.732929 13 6 0 -4.757395 0.503036 -1.303872 14 1 0 -4.327957 0.619233 -2.304600 15 1 0 -5.538117 -0.259685 -1.365717 16 1 0 -5.244487 1.441459 -1.025367 17 6 0 -4.372563 0.072069 1.102652 18 1 0 -4.662313 1.083207 1.408256 19 1 0 -5.287081 -0.523662 1.050818 20 1 0 -3.759010 -0.355807 1.896477 21 6 0 -1.217730 0.585395 1.855410 22 1 0 -0.213226 0.510406 2.279722 23 1 0 -1.674939 1.502583 2.232111 24 1 0 -1.782686 -0.247397 2.270083 25 6 0 -2.731319 2.450810 -0.123248 26 1 0 -3.574037 2.823393 -0.708654 27 1 0 -2.969574 2.627122 0.928302 28 6 0 -1.497995 3.334683 -0.535227 29 1 0 -1.388056 3.259555 -1.620765 30 1 0 -1.670295 4.373349 -0.248740 31 6 0 0.099439 1.444920 -0.267947 32 1 0 -0.045870 1.325608 -1.344957 33 6 0 -0.348934 2.744365 0.154516 34 6 0 0.206874 3.428420 1.329680 35 1 0 -0.529966 4.058911 1.829815 36 1 0 0.714680 2.768677 2.031595 37 1 0 0.972285 4.114994 0.929286 38 6 0 1.509739 1.007677 0.156410 39 1 0 1.486401 0.440201 1.091300 40 7 0 -6.411231 -3.205474 -0.414458 41 1 0 -7.000317 -3.057279 -1.226734 42 1 0 -6.055491 -4.153616 -0.482505 43 1 0 -7.020928 -3.183991 0.395961 44 1 0 -4.123922 -2.042651 -0.499989 45 1 0 2.110012 1.899101 0.366746 46 6 0 2.254904 0.182562 -0.906928 47 1 0 1.770697 -0.787302 -1.036506 48 1 0 2.197711 0.697683 -1.872611 49 6 0 3.708115 -0.015528 -0.526091 50 6 0 4.656407 1.026254 -1.043159 51 1 0 4.348308 2.033512 -0.733047 52 1 0 5.683784 0.883344 -0.708324 53 1 0 4.660682 1.022870 -2.139990 54 6 0 4.042146 -1.066085 0.239391 55 1 0 3.258719 -1.769271 0.521026 56 6 0 5.391329 -1.410187 0.763163 57 1 0 5.386940 -1.480355 1.852040 58 1 0 6.164825 -0.709846 0.460866 59 17 0 5.906919 -3.037866 0.176862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3575527 0.1067636 0.0884713 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1166665256 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000017 -0.000015 0.000111 Rot= 1.000000 -0.000003 0.000009 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98306704 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15396840D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090624 0.000096279 -0.000271183 2 6 -0.000059861 -0.000001731 -0.000214152 3 6 0.000217588 0.000021666 0.000298466 4 6 -0.000618753 0.000229864 -0.000207726 5 6 -0.000058095 -0.000131386 0.000275501 6 6 0.000095203 0.000228097 0.000089183 7 1 -0.000091882 -0.000007824 0.000038174 8 1 0.000013353 0.000040691 -0.000058117 9 1 0.000584381 -0.000026978 0.000290531 10 1 0.000038810 -0.000006049 0.000020283 11 1 -0.000013872 0.000018509 -0.000237864 12 1 0.000027452 -0.000036599 -0.000049710 13 6 0.000067730 -0.000377105 -0.000059353 14 1 -0.000015091 -0.000023173 0.000035129 15 1 0.000072162 0.000175944 -0.000015151 16 1 -0.000029119 0.000102836 0.000020394 17 6 -0.000135962 0.000839569 0.000535766 18 1 0.000350063 -0.000688820 -0.000214106 19 1 -0.000055711 -0.000240698 0.000044256 20 1 -0.000295425 0.000108432 -0.000323019 21 6 0.000151666 0.000026588 0.000041233 22 1 -0.000092303 0.000108336 -0.000076816 23 1 -0.000049928 -0.000032626 -0.000018398 24 1 0.000095778 -0.000045364 0.000023169 25 6 0.000081783 0.000072493 -0.000704880 26 1 0.000254725 -0.000150879 0.000310848 27 1 -0.000185628 0.000071459 0.000284021 28 6 0.000053459 -0.000160611 -0.000282123 29 1 -0.000067103 -0.000002291 0.000278533 30 1 0.000007342 0.000101945 0.000060815 31 6 -0.000216920 -0.000065291 0.000241931 32 1 0.000021509 -0.000009942 -0.000187731 33 6 -0.000108703 -0.000183796 -0.000376417 34 6 0.000184763 -0.000296268 -0.000136338 35 1 -0.000461700 0.000338444 0.000342899 36 1 0.000030466 -0.000146529 0.000108820 37 1 0.000218560 0.000409027 -0.000134535 38 6 0.000026614 -0.000099861 -0.000052269 39 1 -0.000015458 0.000047170 -0.000175907 40 7 0.000155779 -0.000468490 0.000320336 41 1 0.000014516 -0.000130221 0.000057734 42 1 -0.000186639 0.000508481 -0.000136165 43 1 0.000016934 0.000119832 -0.000148164 44 1 -0.000076739 -0.000103821 0.000015425 45 1 -0.000010521 -0.000032916 0.000056750 46 6 0.000191126 0.000110980 0.000859696 47 1 -0.000086209 -0.000386781 -0.000011778 48 1 -0.000043641 0.000354231 -0.000375585 49 6 -0.000140098 -0.000932166 0.000334258 50 6 0.000451572 0.001180671 -0.000055174 51 1 0.000284917 -0.000909573 -0.000420947 52 1 -0.000536748 0.000098233 -0.000163580 53 1 -0.000115940 -0.000126471 0.000925134 54 6 -0.000219913 0.000437694 -0.000266084 55 1 0.000299365 0.000264534 -0.000154914 56 6 -0.000785852 -0.000725058 -0.000008894 57 1 0.000007577 -0.000056482 0.000157394 58 1 0.000541282 0.000646935 -0.000170867 59 17 0.000126716 -0.000153144 -0.000358731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180671 RMS 0.000293883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt360 Step number 1 out of a maximum of 20 Point Number: 360 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13664 NET REACTION COORDINATE UP TO THIS POINT = 51.75369 # OF POINTS ALONG THE PATH = 360 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702649 0.055377 -0.278970 2 6 0 -2.446030 0.985814 -0.410602 3 6 0 -1.178519 0.494594 0.331601 4 6 0 -0.843865 -0.937940 -0.105881 5 6 0 -2.045280 -1.869081 0.100011 6 6 0 -3.268880 -1.373548 -0.654940 7 1 0 -2.194076 0.916141 -1.479927 8 1 0 -0.584536 -0.942573 -1.170705 9 1 0 0.024743 -1.310855 0.446748 10 1 0 -1.762429 -2.864042 -0.258172 11 1 0 -2.265900 -1.990844 1.165094 12 1 0 -3.048963 -1.396581 -1.731461 13 6 0 -4.755907 0.501000 -1.306831 14 1 0 -4.325309 0.616596 -2.306938 15 1 0 -5.536029 -0.261473 -1.369706 16 1 0 -5.244076 1.439541 -1.030062 17 6 0 -4.374433 0.073272 1.101150 18 1 0 -4.659224 1.083143 1.406115 19 1 0 -5.289381 -0.522598 1.048951 20 1 0 -3.763036 -0.356855 1.893866 21 6 0 -1.218366 0.588162 1.856462 22 1 0 -0.214793 0.513532 2.280965 23 1 0 -1.675616 1.505585 2.232075 24 1 0 -1.783741 -0.243682 2.271133 25 6 0 -2.730927 2.450840 -0.125657 26 1 0 -3.573514 2.822264 -0.709395 27 1 0 -2.971128 2.628241 0.926155 28 6 0 -1.498117 3.334151 -0.537840 29 1 0 -1.388501 3.257522 -1.622563 30 1 0 -1.670171 4.373403 -0.252448 31 6 0 0.098612 1.444008 -0.267014 32 1 0 -0.044489 1.323639 -1.344922 33 6 0 -0.349889 2.744511 0.152847 34 6 0 0.204937 3.431363 1.327745 35 1 0 -0.533113 4.063858 1.826992 36 1 0 0.712315 2.773121 2.032222 37 1 0 0.970350 4.118341 0.924791 38 6 0 1.508803 1.007489 0.159093 39 1 0 1.484717 0.441267 1.094081 40 7 0 -6.409999 -3.205328 -0.413303 41 1 0 -7.000797 -3.057673 -1.224586 42 1 0 -6.058888 -4.154068 -0.481642 43 1 0 -7.018308 -3.178664 0.397948 44 1 0 -4.122049 -2.044106 -0.499437 45 1 0 2.108388 1.899227 0.369121 46 6 0 2.255128 0.182490 -0.902518 47 1 0 1.771980 -0.788806 -1.032640 48 1 0 2.197308 0.699626 -1.868701 49 6 0 3.708038 -0.016253 -0.523290 50 6 0 4.655902 1.028971 -1.036873 51 1 0 4.356519 2.033285 -0.715490 52 1 0 5.684509 0.877102 -0.713063 53 1 0 4.649017 1.034972 -2.131540 54 6 0 4.042549 -1.067699 0.239306 55 1 0 3.259483 -1.771669 0.517940 56 6 0 5.390451 -1.414518 0.763538 57 1 0 5.383149 -1.491520 1.852783 58 1 0 6.165666 -0.709276 0.468361 59 17 0 5.908056 -3.038573 0.171296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3575219 0.1067703 0.0884634 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2106644921 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000053 0.000065 0.000195 Rot= 1.000000 0.000020 0.000024 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98308282 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15452069D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134125 -0.000051371 0.000137305 2 6 0.000157676 0.000006659 -0.000093321 3 6 -0.000173594 0.000039100 -0.000195670 4 6 0.000738638 -0.000254709 0.000500080 5 6 0.000148943 0.000121538 -0.000024054 6 6 -0.000124962 -0.000175012 -0.000070869 7 1 0.000030121 0.000013897 0.000084520 8 1 -0.000015799 -0.000008964 0.000030510 9 1 -0.000676508 0.000089911 -0.000412793 10 1 0.000013232 0.000027749 -0.000006530 11 1 0.000022643 -0.000005956 0.000158229 12 1 0.000025816 0.000031197 -0.000004016 13 6 0.000171700 -0.000007852 -0.000064281 14 1 0.000057442 0.000009608 -0.000079170 15 1 -0.000143597 -0.000111925 0.000039535 16 1 0.000032754 0.000051262 0.000023156 17 6 0.000153628 -0.000760142 -0.000661339 18 1 -0.000360219 0.000749306 0.000251497 19 1 0.000056058 0.000192603 -0.000040585 20 1 0.000268903 -0.000127314 0.000279108 21 6 -0.000234589 0.000216116 -0.000210646 22 1 0.000371795 0.000052402 0.000133653 23 1 -0.000094556 0.000079950 0.000003013 24 1 -0.000086557 -0.000314527 0.000184695 25 6 0.000009572 -0.000171065 0.000519324 26 1 -0.000366470 0.000192906 -0.000387703 27 1 0.000141626 -0.000040378 -0.000140380 28 6 -0.000078460 0.000152140 -0.000057321 29 1 0.000031771 -0.000002325 -0.000216276 30 1 0.000000736 -0.000053389 0.000005771 31 6 -0.000036413 0.000062791 -0.000179011 32 1 -0.000026995 0.000028732 0.000257834 33 6 0.000203024 0.000029074 0.000220613 34 6 0.000018756 0.000238669 -0.000038004 35 1 0.000177929 -0.000284016 -0.000205139 36 1 -0.000047408 0.000111212 -0.000207507 37 1 -0.000209852 -0.000076995 0.000216190 38 6 -0.000032512 0.000140283 0.000018758 39 1 -0.000030910 -0.000131803 0.000147303 40 7 -0.000338311 0.000389526 -0.000058930 41 1 0.000065338 0.000064647 0.000092774 42 1 0.000170210 -0.000363095 0.000120212 43 1 0.000099941 -0.000064189 -0.000055970 44 1 0.000006223 0.000099075 0.000013954 45 1 0.000047543 0.000069059 0.000093982 46 6 -0.000232714 -0.000084873 -0.000406757 47 1 -0.000015685 0.000211019 -0.000031064 48 1 0.000028232 -0.000268062 0.000278155 49 6 0.000133136 0.000554402 0.000240700 50 6 -0.000004645 -0.000347443 0.000581980 51 1 -0.000200235 0.000049108 0.000066489 52 1 0.000100048 0.000059700 -0.000001871 53 1 0.000106539 -0.000039478 -0.000454284 54 6 -0.000049403 -0.000252015 0.000009596 55 1 0.000007608 -0.000005445 -0.000064595 56 6 0.000445201 0.000507918 0.000430903 57 1 -0.000021301 0.000126296 -0.000371337 58 1 -0.000528033 -0.000505406 0.000167063 59 17 0.000221073 -0.000260109 -0.000567485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760142 RMS 0.000232869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt361 Step number 1 out of a maximum of 20 Point Number: 361 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13590 NET REACTION COORDINATE UP TO THIS POINT = 51.88959 # OF POINTS ALONG THE PATH = 361 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702271 0.054726 -0.279676 2 6 0 -2.445201 0.985519 -0.411211 3 6 0 -1.178536 0.495039 0.332941 4 6 0 -0.842775 -0.937950 -0.102469 5 6 0 -2.044964 -1.868337 0.103213 6 6 0 -3.268372 -1.374843 -0.653813 7 1 0 -2.192223 0.914324 -1.479945 8 1 0 -0.582572 -0.943956 -1.167098 9 1 0 0.021822 -1.312717 0.450654 10 1 0 -1.761541 -2.864072 -0.252401 11 1 0 -2.266405 -1.988037 1.168684 12 1 0 -3.047006 -1.398751 -1.730032 13 6 0 -4.754098 0.499214 -1.309353 14 1 0 -4.321795 0.614637 -2.308909 15 1 0 -5.533619 -0.264122 -1.373364 16 1 0 -5.243434 1.437392 -1.033755 17 6 0 -4.375270 0.073740 1.099253 18 1 0 -4.663409 1.085613 1.403535 19 1 0 -5.290900 -0.520391 1.045652 20 1 0 -3.765021 -0.355521 1.894323 21 6 0 -1.220792 0.591133 1.857746 22 1 0 -0.217940 0.517321 2.285625 23 1 0 -1.679332 1.509304 2.230428 24 1 0 -1.787455 -0.240062 2.273273 25 6 0 -2.731972 2.450910 -0.128613 26 1 0 -3.573751 2.821407 -0.716980 27 1 0 -2.972969 2.630191 0.922074 28 6 0 -1.498530 3.334417 -0.540746 29 1 0 -1.387546 3.256702 -1.625680 30 1 0 -1.671348 4.373784 -0.256465 31 6 0 0.098482 1.445155 -0.265970 32 1 0 -0.044828 1.323103 -1.342871 33 6 0 -0.350280 2.746158 0.152040 34 6 0 0.203654 3.435140 1.325809 35 1 0 -0.534848 4.067135 1.822580 36 1 0 0.710555 2.777859 2.030606 37 1 0 0.968773 4.121224 0.923721 38 6 0 1.507983 1.008105 0.161573 39 1 0 1.482941 0.440734 1.096605 40 7 0 -6.409390 -3.205694 -0.411783 41 1 0 -6.999265 -3.056253 -1.222959 42 1 0 -6.059915 -4.155394 -0.480294 43 1 0 -7.016745 -3.177526 0.399973 44 1 0 -4.121797 -2.044980 -0.498325 45 1 0 2.107796 1.899699 0.373125 46 6 0 2.254741 0.183133 -0.900390 47 1 0 1.771161 -0.787201 -1.030822 48 1 0 2.198181 0.699254 -1.865981 49 6 0 3.707566 -0.015814 -0.519378 50 6 0 4.656321 1.028862 -1.029393 51 1 0 4.355634 2.032389 -0.704994 52 1 0 5.684508 0.877150 -0.704175 53 1 0 4.652846 1.038728 -2.124968 54 6 0 4.040949 -1.070559 0.239796 55 1 0 3.257490 -1.775545 0.514642 56 6 0 5.388695 -1.417827 0.765021 57 1 0 5.380309 -1.499239 1.852796 58 1 0 6.162351 -0.712413 0.473521 59 17 0 5.910566 -3.039620 0.164665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3573847 0.1067654 0.0884417 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0565947556 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000124 0.000036 0.000208 Rot= 1.000000 0.000034 0.000032 0.000007 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98310167 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15562385D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107264 0.000017239 -0.000079943 2 6 -0.000190627 -0.000195090 0.000084563 3 6 -0.000091215 0.000214603 -0.000030547 4 6 -0.000737340 0.000098618 -0.000288300 5 6 -0.000080587 -0.000033261 0.000090029 6 6 0.000184672 0.000075987 0.000050588 7 1 0.000043418 0.000031297 -0.000043113 8 1 0.000000836 0.000006733 0.000052895 9 1 0.000618022 -0.000082414 0.000331017 10 1 0.000008263 0.000026824 -0.000021594 11 1 0.000022168 -0.000001392 -0.000044748 12 1 -0.000003861 -0.000000249 0.000005703 13 6 0.000075745 -0.000140216 -0.000180169 14 1 0.000007428 0.000006394 0.000010440 15 1 -0.000048047 0.000005877 0.000050876 16 1 0.000003631 0.000093240 0.000023900 17 6 -0.000285245 0.000756069 0.000219492 18 1 0.000318024 -0.000645730 -0.000186206 19 1 -0.000003237 -0.000148210 0.000022573 20 1 -0.000078106 0.000065770 -0.000105545 21 6 -0.000146761 0.000057470 0.000053584 22 1 0.000061048 0.000099153 -0.000120512 23 1 -0.000015735 -0.000000864 -0.000001940 24 1 0.000098585 -0.000080938 0.000021434 25 6 -0.000094745 0.000065448 -0.000635011 26 1 0.000322606 -0.000182929 0.000366453 27 1 -0.000107517 0.000016151 0.000132603 28 6 0.000067029 -0.000057188 -0.000057588 29 1 -0.000008045 0.000004011 0.000077464 30 1 -0.000006570 -0.000005553 -0.000021856 31 6 -0.000026806 -0.000036367 0.000457629 32 1 -0.000013585 0.000001057 -0.000228768 33 6 -0.000033805 0.000012090 -0.000211375 34 6 -0.000061960 -0.000351649 -0.000299936 35 1 -0.000263176 0.000134021 0.000225093 36 1 0.000084002 -0.000104119 0.000154330 37 1 0.000200468 0.000323275 -0.000087926 38 6 0.000140845 0.000088377 0.000167052 39 1 -0.000050498 0.000089773 -0.000232617 40 7 0.000122395 0.000065813 0.000090122 41 1 -0.000162665 0.000081646 -0.000079886 42 1 0.000042082 -0.000056940 0.000133656 43 1 -0.000006222 -0.000062778 -0.000050287 44 1 0.000026918 0.000036982 0.000035383 45 1 -0.000036171 -0.000104917 0.000027696 46 6 0.000141080 0.000118611 0.000443693 47 1 -0.000101815 -0.000190284 -0.000022302 48 1 -0.000024638 0.000171125 -0.000249339 49 6 -0.000173975 -0.000552812 0.000189885 50 6 0.000143949 0.000583105 0.000181260 51 1 -0.000004010 -0.000129932 -0.000171403 52 1 0.000071482 -0.000013005 0.000074229 53 1 -0.000078417 -0.000114754 0.000149652 54 6 0.000103155 0.000044466 -0.000019753 55 1 0.000042568 0.000011279 -0.000005524 56 6 -0.000435073 -0.000681054 -0.000349747 57 1 -0.000036298 -0.000083091 0.000328294 58 1 0.000369747 0.000403989 -0.000158924 59 17 -0.000020679 0.000249244 -0.000266729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756069 RMS 0.000202106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt362 Step number 1 out of a maximum of 20 Point Number: 362 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14005 NET REACTION COORDINATE UP TO THIS POINT = 52.02964 # OF POINTS ALONG THE PATH = 362 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702020 0.054560 -0.280908 2 6 0 -2.445638 0.985113 -0.412136 3 6 0 -1.179956 0.495874 0.333546 4 6 0 -0.843731 -0.937887 -0.099738 5 6 0 -2.045285 -1.868390 0.105669 6 6 0 -3.266991 -1.374944 -0.653277 7 1 0 -2.190738 0.913072 -1.480633 8 1 0 -0.581360 -0.945297 -1.163633 9 1 0 0.023383 -1.309442 0.456294 10 1 0 -1.761507 -2.864407 -0.248545 11 1 0 -2.268061 -1.986679 1.170983 12 1 0 -3.044543 -1.399971 -1.729173 13 6 0 -4.753014 0.498027 -1.311965 14 1 0 -4.319236 0.613613 -2.310848 15 1 0 -5.531679 -0.266242 -1.376532 16 1 0 -5.243770 1.435856 -1.037347 17 6 0 -4.376535 0.075126 1.097653 18 1 0 -4.659152 1.086567 1.401481 19 1 0 -5.293771 -0.517164 1.043273 20 1 0 -3.767728 -0.356258 1.892687 21 6 0 -1.222978 0.593531 1.858136 22 1 0 -0.220165 0.523379 2.285421 23 1 0 -1.684229 1.510879 2.229660 24 1 0 -1.787238 -0.238490 2.274214 25 6 0 -2.731464 2.450750 -0.131514 26 1 0 -3.572572 2.820039 -0.718466 27 1 0 -2.974237 2.631044 0.918956 28 6 0 -1.497880 3.333521 -0.543160 29 1 0 -1.385825 3.254150 -1.627767 30 1 0 -1.671181 4.373408 -0.261360 31 6 0 0.098820 1.444864 -0.264520 32 1 0 -0.042987 1.321844 -1.342254 33 6 0 -0.350352 2.746258 0.151246 34 6 0 0.202468 3.435824 1.324785 35 1 0 -0.535214 4.072948 1.817923 36 1 0 0.704774 2.779145 2.034090 37 1 0 0.972323 4.117708 0.922409 38 6 0 1.508257 1.008463 0.163899 39 1 0 1.481213 0.440397 1.097733 40 7 0 -6.408331 -3.206039 -0.408486 41 1 0 -6.999516 -3.057902 -1.219400 42 1 0 -6.057130 -4.155736 -0.474808 43 1 0 -7.015568 -3.178907 0.403523 44 1 0 -4.120604 -2.044492 -0.497980 45 1 0 2.107554 1.899491 0.377795 46 6 0 2.255698 0.184798 -0.898412 47 1 0 1.771001 -0.785148 -1.031481 48 1 0 2.200025 0.703884 -1.863755 49 6 0 3.707350 -0.016454 -0.516582 50 6 0 4.657400 1.032175 -1.022329 51 1 0 4.343744 2.035687 -0.713434 52 1 0 5.680491 0.892887 -0.677848 53 1 0 4.672046 1.029958 -2.116588 54 6 0 4.040545 -1.073491 0.239259 55 1 0 3.257121 -1.780452 0.510586 56 6 0 5.387713 -1.422408 0.764445 57 1 0 5.376058 -1.509559 1.852743 58 1 0 6.162328 -0.712809 0.479154 59 17 0 5.910990 -3.039422 0.159681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3573838 0.1067749 0.0884379 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1607970188 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000026 0.000026 0.000225 Rot= 1.000000 0.000031 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98311684 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15567855D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056668 0.000030479 0.000028385 2 6 0.000290202 0.000054165 -0.000170757 3 6 0.000126354 -0.000047814 -0.000012872 4 6 0.000873012 -0.000045929 0.000638932 5 6 0.000083615 0.000062743 0.000257394 6 6 -0.000148069 0.000002324 -0.000016087 7 1 -0.000069456 0.000001205 0.000076153 8 1 -0.000024565 0.000018309 -0.000074021 9 1 -0.000684422 0.000137936 -0.000442735 10 1 0.000013630 -0.000021211 -0.000043307 11 1 0.000006682 -0.000031059 -0.000029964 12 1 0.000008631 0.000013261 -0.000033722 13 6 0.000055416 -0.000205665 -0.000158621 14 1 -0.000033030 -0.000002385 -0.000014805 15 1 -0.000024539 0.000057982 0.000016741 16 1 0.000057822 0.000049676 0.000033295 17 6 0.000180558 -0.000510325 -0.000235366 18 1 -0.000243334 0.000427103 0.000155961 19 1 0.000172244 0.000119082 0.000050916 20 1 -0.000049394 0.000005644 -0.000088995 21 6 -0.000347316 0.000322921 -0.000162676 22 1 0.000323112 0.000029798 0.000089088 23 1 0.000015170 -0.000015900 -0.000015211 24 1 -0.000035392 -0.000301843 0.000157480 25 6 0.000168293 -0.000156134 0.000366538 26 1 -0.000441871 0.000252445 -0.000420017 27 1 0.000104327 -0.000024076 0.000004612 28 6 -0.000030666 0.000005534 -0.000270443 29 1 0.000010254 -0.000003225 -0.000007360 30 1 0.000012154 0.000018718 0.000074030 31 6 -0.000104049 -0.000015918 -0.000344865 32 1 -0.000032785 0.000040182 0.000218366 33 6 -0.000016897 -0.000164868 -0.000041355 34 6 0.000008055 0.000358106 0.000092796 35 1 0.000099344 -0.000159949 -0.000042488 36 1 0.000001039 -0.000022402 -0.000137605 37 1 -0.000111013 0.000057603 0.000126372 38 6 -0.000165345 0.000012740 0.000065525 39 1 0.000072345 -0.000180594 0.000111216 40 7 -0.000004296 -0.000219153 0.000152835 41 1 0.000096800 -0.000131795 0.000113807 42 1 -0.000110983 0.000315209 -0.000102084 43 1 0.000014657 0.000065145 -0.000072697 44 1 -0.000096627 -0.000099181 0.000007500 45 1 0.000035882 0.000066267 0.000011290 46 6 -0.000235940 0.000109871 -0.000300323 47 1 -0.000011726 0.000081199 -0.000007161 48 1 0.000074064 -0.000219308 0.000321527 49 6 0.000657844 0.000489620 0.000020431 50 6 -0.000569140 -0.000554764 0.001154648 51 1 -0.000265922 0.000266209 -0.000034743 52 1 0.000426185 -0.000176713 0.000115839 53 1 -0.000100963 -0.000080505 -0.000672392 54 6 -0.000163292 -0.000067337 -0.000133852 55 1 0.000185599 0.000183141 -0.000078212 56 6 0.000164893 0.000494320 0.000557832 57 1 0.000022739 0.000130044 -0.000257421 58 1 -0.000455462 -0.000412604 0.000070034 59 17 0.000272241 -0.000408323 -0.000667388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154648 RMS 0.000243669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt363 Step number 1 out of a maximum of 20 Point Number: 363 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14363 NET REACTION COORDINATE UP TO THIS POINT = 52.17328 # OF POINTS ALONG THE PATH = 363 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702029 0.054695 -0.281343 2 6 0 -2.444819 0.985191 -0.412194 3 6 0 -1.179161 0.496439 0.334642 4 6 0 -0.842441 -0.937093 -0.097899 5 6 0 -2.044876 -1.867835 0.106526 6 6 0 -3.267437 -1.375438 -0.652824 7 1 0 -2.190566 0.912035 -1.480473 8 1 0 -0.580593 -0.944779 -1.162178 9 1 0 0.021048 -1.311000 0.457363 10 1 0 -1.760328 -2.863405 -0.248777 11 1 0 -2.268470 -1.987711 1.171212 12 1 0 -3.044910 -1.400792 -1.728808 13 6 0 -4.752452 0.497620 -1.313180 14 1 0 -4.318493 0.613536 -2.311910 15 1 0 -5.530824 -0.266234 -1.378421 16 1 0 -5.243315 1.435225 -1.038741 17 6 0 -4.376480 0.075309 1.096987 18 1 0 -4.658209 1.087696 1.403248 19 1 0 -5.295208 -0.514192 1.042055 20 1 0 -3.769707 -0.359591 1.890800 21 6 0 -1.224096 0.594995 1.859177 22 1 0 -0.220970 0.528222 2.288174 23 1 0 -1.688685 1.511119 2.229323 24 1 0 -1.786301 -0.239351 2.275536 25 6 0 -2.732619 2.451082 -0.133111 26 1 0 -3.572854 2.820303 -0.725086 27 1 0 -2.976981 2.632660 0.916722 28 6 0 -1.498234 3.333703 -0.544181 29 1 0 -1.385864 3.254692 -1.628685 30 1 0 -1.671095 4.373551 -0.261247 31 6 0 0.098381 1.445239 -0.264606 32 1 0 -0.043969 1.322101 -1.341538 33 6 0 -0.351013 2.746621 0.150897 34 6 0 0.202435 3.438167 1.324039 35 1 0 -0.532105 4.078983 1.814876 36 1 0 0.700362 2.780068 2.034724 37 1 0 0.976418 4.114873 0.922254 38 6 0 1.507173 1.007563 0.164677 39 1 0 1.480560 0.436390 1.097137 40 7 0 -6.407612 -3.206740 -0.408197 41 1 0 -7.000146 -3.061378 -1.218321 42 1 0 -6.058585 -4.156167 -0.472708 43 1 0 -7.013978 -3.175846 0.404232 44 1 0 -4.120655 -2.046706 -0.497073 45 1 0 2.106673 1.897900 0.380851 46 6 0 2.255731 0.185059 -0.897684 47 1 0 1.770899 -0.784376 -1.031762 48 1 0 2.202723 0.702830 -1.862287 49 6 0 3.707707 -0.015483 -0.513557 50 6 0 4.656247 1.029498 -1.019220 51 1 0 4.322974 2.036081 -0.738484 52 1 0 5.673476 0.909256 -0.648018 53 1 0 4.696805 1.007239 -2.114563 54 6 0 4.039969 -1.072955 0.241786 55 1 0 3.256190 -1.778711 0.512686 56 6 0 5.386719 -1.423061 0.766725 57 1 0 5.376512 -1.512690 1.853997 58 1 0 6.159355 -0.714654 0.480655 59 17 0 5.912345 -3.040234 0.155317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3573194 0.1067713 0.0884295 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0707207549 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000074 -0.000050 0.000085 Rot= 1.000000 0.000031 0.000018 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98312036 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15560243D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023491 -0.000163038 0.000026294 2 6 -0.000276298 -0.000151006 -0.000023977 3 6 -0.000242529 0.000125607 -0.000104661 4 6 -0.000881234 -0.000026297 -0.000356198 5 6 -0.000017865 0.000053996 -0.000213897 6 6 0.000011305 -0.000177487 0.000092136 7 1 0.000100491 0.000042203 -0.000051237 8 1 0.000018640 0.000016245 0.000108611 9 1 0.000676631 -0.000101531 0.000336453 10 1 -0.000000672 0.000034338 0.000019338 11 1 0.000052399 0.000021297 0.000159991 12 1 -0.000002148 -0.000015522 0.000033077 13 6 0.000257425 0.000034749 -0.000112165 14 1 0.000030008 -0.000011798 -0.000021182 15 1 -0.000203669 -0.000183985 0.000041529 16 1 -0.000023147 0.000164466 0.000052841 17 6 -0.000397427 0.000393092 -0.000177224 18 1 0.000117024 -0.000317645 -0.000094606 19 1 0.000040890 -0.000009482 -0.000036711 20 1 0.000257012 -0.000035187 0.000238836 21 6 -0.000079678 -0.000125520 0.000152327 22 1 -0.000102770 0.000063994 -0.000114944 23 1 0.000000937 0.000019921 0.000026160 24 1 0.000205454 0.000137284 -0.000066803 25 6 -0.000284396 0.000141987 -0.000613373 26 1 0.000463537 -0.000262449 0.000516014 27 1 -0.000008882 -0.000002080 -0.000067715 28 6 -0.000024296 0.000138301 0.000078789 29 1 0.000018711 -0.000011542 -0.000048596 30 1 -0.000022844 -0.000080248 -0.000079518 31 6 0.000049188 -0.000058639 0.000436216 32 1 -0.000025078 -0.000053587 -0.000200908 33 6 0.000157086 0.000339849 0.000120365 34 6 0.000102045 -0.000519007 -0.000439945 35 1 -0.000406903 0.000129320 0.000156971 36 1 0.000134824 -0.000078770 0.000077463 37 1 0.000079787 0.000195794 -0.000049725 38 6 0.000071996 -0.000047539 0.000122536 39 1 -0.000121499 0.000122320 -0.000070396 40 7 -0.000323953 0.000588507 0.000164439 41 1 -0.000016277 0.000054188 -0.000111626 42 1 0.000292484 -0.000623911 0.000001310 43 1 0.000043315 0.000002893 0.000042108 44 1 0.000224441 0.000360350 -0.000043494 45 1 0.000048742 0.000073568 0.000046587 46 6 0.000213924 -0.000213435 0.000402779 47 1 0.000029477 -0.000131074 0.000005622 48 1 -0.000076960 0.000343970 -0.000399267 49 6 -0.000777822 -0.000877413 0.000122572 50 6 0.000828736 0.001410419 0.000018363 51 1 0.000177833 -0.000242446 -0.000201251 52 1 -0.000171890 0.000020712 -0.000197017 53 1 -0.000214210 -0.000197687 0.000496606 54 6 -0.000047890 -0.000232218 0.000139750 55 1 -0.000110513 -0.000091294 0.000038727 56 6 -0.000313661 -0.000794635 -0.000246409 57 1 0.000017009 -0.000077544 0.000195272 58 1 0.000565133 0.000416041 -0.000109019 59 17 -0.000135464 0.000468605 -0.000218216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410419 RMS 0.000271984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt364 Step number 1 out of a maximum of 20 Point Number: 364 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14003 NET REACTION COORDINATE UP TO THIS POINT = 52.31331 # OF POINTS ALONG THE PATH = 364 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702570 0.054297 -0.281650 2 6 0 -2.445681 0.984783 -0.413733 3 6 0 -1.180841 0.496976 0.334182 4 6 0 -0.844287 -0.937494 -0.096670 5 6 0 -2.045990 -1.868000 0.108194 6 6 0 -3.267460 -1.375866 -0.652233 7 1 0 -2.190385 0.911005 -1.481884 8 1 0 -0.581296 -0.945773 -1.160492 9 1 0 0.021582 -1.309293 0.459801 10 1 0 -1.761899 -2.864002 -0.245894 11 1 0 -2.269625 -1.986455 1.173466 12 1 0 -3.044490 -1.401930 -1.728016 13 6 0 -4.752398 0.497357 -1.313771 14 1 0 -4.318356 0.613656 -2.312395 15 1 0 -5.530600 -0.267445 -1.378581 16 1 0 -5.244018 1.434693 -1.039048 17 6 0 -4.377147 0.075980 1.096329 18 1 0 -4.658593 1.088896 1.400977 19 1 0 -5.296274 -0.513136 1.041562 20 1 0 -3.768659 -0.357238 1.891684 21 6 0 -1.225282 0.596280 1.858819 22 1 0 -0.221729 0.533388 2.286126 23 1 0 -1.692349 1.511001 2.229425 24 1 0 -1.783526 -0.239294 2.275906 25 6 0 -2.731210 2.450850 -0.135274 26 1 0 -3.572105 2.820179 -0.722004 27 1 0 -2.972612 2.631879 0.914493 28 6 0 -1.497574 3.333422 -0.547226 29 1 0 -1.384183 3.252611 -1.631603 30 1 0 -1.671552 4.373394 -0.266456 31 6 0 0.098993 1.444796 -0.263990 32 1 0 -0.042365 1.319801 -1.341454 33 6 0 -0.350486 2.747532 0.149483 34 6 0 0.201516 3.437449 1.322720 35 1 0 -0.533291 4.081896 1.809824 36 1 0 0.695588 2.779013 2.036097 37 1 0 0.979323 4.110634 0.922313 38 6 0 1.507754 1.007436 0.167036 39 1 0 1.478556 0.435649 1.098653 40 7 0 -6.408679 -3.206613 -0.405702 41 1 0 -7.001425 -3.061903 -1.215853 42 1 0 -6.057293 -4.156998 -0.469358 43 1 0 -7.014632 -3.176555 0.407062 44 1 0 -4.121266 -2.044114 -0.496952 45 1 0 2.107183 1.897494 0.385866 46 6 0 2.257113 0.185863 -0.896121 47 1 0 1.772296 -0.783397 -1.032071 48 1 0 2.204378 0.707689 -1.860555 49 6 0 3.707860 -0.016604 -0.510826 50 6 0 4.658324 1.035541 -1.012009 51 1 0 4.311681 2.042157 -0.750066 52 1 0 5.670900 0.928374 -0.625040 53 1 0 4.714338 0.997124 -2.105383 54 6 0 4.039627 -1.077065 0.241317 55 1 0 3.256079 -1.784627 0.509484 56 6 0 5.387094 -1.426561 0.766383 57 1 0 5.376073 -1.518820 1.853499 58 1 0 6.160495 -0.715427 0.483817 59 17 0 5.913096 -3.039680 0.151628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3573321 0.1067556 0.0884079 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0040033445 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000021 0.000032 0.000185 Rot= 1.000000 0.000017 0.000016 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98312714 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15485446D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289956 0.000143553 -0.000215988 2 6 0.000242944 0.000049541 -0.000026623 3 6 0.000158440 -0.000198140 0.000086443 4 6 0.000483606 0.000044499 0.000223607 5 6 -0.000058577 -0.000056753 0.000220065 6 6 0.000173029 0.000508442 -0.000048992 7 1 -0.000011021 -0.000034096 0.000027958 8 1 -0.000005491 -0.000017199 -0.000032476 9 1 -0.000319451 0.000089170 -0.000200681 10 1 0.000063065 -0.000022746 0.000011536 11 1 0.000025073 0.000010475 -0.000126722 12 1 0.000034932 0.000002282 -0.000011271 13 6 -0.000164351 -0.000259938 -0.000064767 14 1 0.000010977 -0.000042315 -0.000017609 15 1 -0.000026724 0.000094378 -0.000046331 16 1 0.000053603 0.000072032 0.000017393 17 6 0.000141191 0.000201765 0.000464561 18 1 0.000079744 -0.000288431 -0.000061207 19 1 0.000195098 -0.000053298 0.000079913 20 1 -0.000405249 0.000214064 -0.000431388 21 6 -0.000121472 0.000319332 -0.000195635 22 1 0.000164608 0.000000512 0.000069281 23 1 -0.000003060 0.000013692 -0.000030368 24 1 -0.000094087 -0.000286947 0.000156353 25 6 0.000427643 -0.000260207 0.000080634 26 1 -0.000588898 0.000269765 -0.000520565 27 1 -0.000135565 0.000087191 0.000520205 28 6 0.000174106 -0.000101019 -0.000208908 29 1 -0.000001867 0.000019669 0.000008159 30 1 -0.000001255 0.000078042 0.000023070 31 6 -0.000186816 0.000245212 -0.000071410 32 1 0.000037598 0.000070855 0.000161063 33 6 -0.000027812 -0.000734684 -0.000402898 34 6 -0.000065461 0.000257266 0.000152242 35 1 0.000008087 -0.000085261 0.000099290 36 1 0.000022537 -0.000039467 -0.000033489 37 1 0.000072581 0.000271361 -0.000009351 38 6 -0.000180942 -0.000034210 -0.000069593 39 1 0.000022939 -0.000083142 0.000077143 40 7 0.000263072 -0.000658232 0.000168132 41 1 0.000015301 -0.000082724 -0.000059475 42 1 -0.000278324 0.000747623 -0.000033393 43 1 -0.000001952 0.000026491 0.000017538 44 1 -0.000346980 -0.000432372 0.000104852 45 1 -0.000059376 -0.000058622 -0.000077401 46 6 -0.000036428 0.000393694 -0.000309862 47 1 -0.000093048 -0.000007299 -0.000086420 48 1 0.000057015 -0.000355037 0.000481194 49 6 0.000766974 0.000750607 0.000265011 50 6 -0.000697753 -0.000903248 0.000668340 51 1 0.000004941 -0.000253528 -0.000000662 52 1 -0.000129324 -0.000085500 -0.000014253 53 1 -0.000052757 0.000095310 -0.000097157 54 6 0.000197462 0.000580568 -0.000137102 55 1 0.000089849 0.000028097 -0.000122880 56 6 -0.000116726 0.000186676 -0.000100821 57 1 -0.000039724 -0.000047842 0.000204872 58 1 -0.000234246 -0.000127137 -0.000021006 59 17 0.000208363 -0.000262771 -0.000502147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903248 RMS 0.000248483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt365 Step number 1 out of a maximum of 20 Point Number: 365 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13431 NET REACTION COORDINATE UP TO THIS POINT = 52.44762 # OF POINTS ALONG THE PATH = 365 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701454 0.055043 -0.283077 2 6 0 -2.444595 0.984429 -0.414059 3 6 0 -1.180691 0.496741 0.334872 4 6 0 -0.843414 -0.937423 -0.094987 5 6 0 -2.045867 -1.867477 0.109817 6 6 0 -3.266786 -1.375575 -0.652001 7 1 0 -2.187833 0.909989 -1.481837 8 1 0 -0.579752 -0.946856 -1.158603 9 1 0 0.020978 -1.309229 0.462396 10 1 0 -1.761113 -2.863949 -0.242717 11 1 0 -2.270038 -1.984666 1.175011 12 1 0 -3.042983 -1.403342 -1.727595 13 6 0 -4.751398 0.496306 -1.316476 14 1 0 -4.316209 0.612166 -2.314591 15 1 0 -5.529214 -0.268661 -1.381946 16 1 0 -5.243560 1.433752 -1.042950 17 6 0 -4.376959 0.077938 1.094883 18 1 0 -4.655413 1.090425 1.399744 19 1 0 -5.296598 -0.510800 1.040170 20 1 0 -3.770799 -0.357254 1.889183 21 6 0 -1.227572 0.597722 1.859247 22 1 0 -0.224459 0.536929 2.288753 23 1 0 -1.696769 1.512444 2.227264 24 1 0 -1.785440 -0.238621 2.276848 25 6 0 -2.732191 2.450983 -0.137776 26 1 0 -3.571904 2.819080 -0.731655 27 1 0 -2.979059 2.635092 0.912153 28 6 0 -1.496974 3.332322 -0.549101 29 1 0 -1.382189 3.249576 -1.633372 30 1 0 -1.670535 4.373178 -0.270952 31 6 0 0.098555 1.444732 -0.263459 32 1 0 -0.042243 1.320306 -1.340706 33 6 0 -0.351123 2.746048 0.149273 34 6 0 0.201320 3.439169 1.321959 35 1 0 -0.532248 4.085814 1.807644 36 1 0 0.693461 2.781090 2.036492 37 1 0 0.981074 4.110322 0.920696 38 6 0 1.506443 1.007471 0.167817 39 1 0 1.476636 0.434483 1.098790 40 7 0 -6.407089 -3.207560 -0.402461 41 1 0 -7.000653 -3.064217 -1.212148 42 1 0 -6.056617 -4.156658 -0.464219 43 1 0 -7.012372 -3.175878 0.410508 44 1 0 -4.120859 -2.046141 -0.494914 45 1 0 2.105181 1.897523 0.387858 46 6 0 2.257553 0.187121 -0.894113 47 1 0 1.771540 -0.781867 -1.032096 48 1 0 2.207916 0.706722 -1.857821 49 6 0 3.708237 -0.014184 -0.505759 50 6 0 4.656857 1.033044 -1.005781 51 1 0 4.303267 2.040329 -0.756011 52 1 0 5.665887 0.932600 -0.606584 53 1 0 4.723783 0.987137 -2.098894 54 6 0 4.040299 -1.075093 0.244196 55 1 0 3.256276 -1.783921 0.509265 56 6 0 5.385855 -1.429142 0.768488 57 1 0 5.371774 -1.530693 1.856615 58 1 0 6.159945 -0.716825 0.491303 59 17 0 5.913097 -3.039975 0.145174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3573908 0.1067802 0.0884210 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2307715884 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000038 -0.000080 0.000177 Rot= 1.000000 0.000048 0.000028 0.000009 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98313102 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15556795D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276930 -0.000326284 -0.000048273 2 6 -0.000115120 0.000268734 -0.000216008 3 6 -0.000012242 0.000047999 0.000124974 4 6 -0.000041309 -0.000060442 0.000090612 5 6 0.000139788 0.000026496 0.000089754 6 6 -0.000425051 -0.000523671 0.000303414 7 1 -0.000062307 0.000023845 0.000011547 8 1 0.000000181 0.000022608 -0.000033993 9 1 0.000071337 -0.000014388 0.000006065 10 1 -0.000027235 0.000032529 -0.000012473 11 1 -0.000011597 0.000001626 -0.000076091 12 1 -0.000046183 -0.000002026 0.000010600 13 6 0.000112985 -0.000027726 0.000037908 14 1 0.000011535 -0.000021197 -0.000079731 15 1 -0.000010756 0.000008067 0.000041267 16 1 0.000041650 0.000045793 0.000008202 17 6 -0.000134451 -0.000411926 -0.000364737 18 1 -0.000229552 0.000291238 0.000109399 19 1 0.000207571 0.000206225 -0.000021391 20 1 0.000199993 -0.000035611 0.000188799 21 6 -0.000007521 0.000032723 0.000069458 22 1 -0.000012820 0.000024004 -0.000027977 23 1 0.000018755 -0.000030558 0.000007944 24 1 0.000096134 0.000044891 -0.000011467 25 6 -0.000652670 0.000362662 -0.000191957 26 1 0.000605320 -0.000283925 0.000571535 27 1 0.000240871 -0.000134937 -0.000718633 28 6 -0.000022072 -0.000100412 -0.000200161 29 1 -0.000061260 0.000008011 0.000122699 30 1 0.000054909 -0.000024939 0.000100352 31 6 0.000012246 -0.000334327 -0.000102876 32 1 -0.000049989 -0.000069884 -0.000050837 33 6 0.000042377 0.000898852 0.000210713 34 6 -0.000059219 -0.000011079 -0.000491912 35 1 -0.000129129 -0.000097327 0.000061185 36 1 0.000162199 -0.000126941 0.000178061 37 1 -0.000153873 0.000031536 0.000038343 38 6 0.000039785 -0.000008040 0.000239294 39 1 0.000032939 0.000015014 0.000069023 40 7 -0.000196152 0.000576300 0.000234456 41 1 0.000013913 -0.000056607 -0.000140442 42 1 0.000262250 -0.000586917 -0.000168066 43 1 -0.000082379 0.000091074 0.000171646 44 1 0.000428799 0.000483905 -0.000204661 45 1 0.000012437 0.000003168 0.000013933 46 6 0.000029967 -0.000660913 0.000437405 47 1 0.000292124 0.000150036 0.000091399 48 1 -0.000076588 0.000427991 -0.000448086 49 6 -0.000920284 -0.000723170 0.000183396 50 6 0.000928308 0.001067207 -0.000133913 51 1 0.000214170 -0.000084562 -0.000009633 52 1 -0.000329780 0.000106033 -0.000330146 53 1 0.000024765 0.000045801 0.000257503 54 6 -0.000706603 -0.000894283 0.000303036 55 1 0.000201901 0.000238917 -0.000084178 56 6 0.000251571 -0.000211579 0.001175325 57 1 0.000134065 0.000296015 -0.001037238 58 1 -0.000049472 -0.000147982 0.000156998 59 17 0.000017698 0.000132354 -0.000511365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175325 RMS 0.000299689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt366 Step number 1 out of a maximum of 20 Point Number: 366 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13542 NET REACTION COORDINATE UP TO THIS POINT = 52.58303 # OF POINTS ALONG THE PATH = 366 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702132 0.053923 -0.284023 2 6 0 -2.444786 0.984536 -0.415343 3 6 0 -1.180506 0.497856 0.335203 4 6 0 -0.843283 -0.937188 -0.093068 5 6 0 -2.045567 -1.867287 0.111563 6 6 0 -3.266632 -1.376836 -0.651263 7 1 0 -2.188089 0.908510 -1.482913 8 1 0 -0.578885 -0.947611 -1.156531 9 1 0 0.020603 -1.308658 0.465200 10 1 0 -1.760686 -2.864041 -0.239808 11 1 0 -2.271273 -1.983582 1.176303 12 1 0 -3.042142 -1.405022 -1.726707 13 6 0 -4.750664 0.495045 -1.318273 14 1 0 -4.315025 0.610540 -2.316356 15 1 0 -5.528314 -0.269781 -1.384205 16 1 0 -5.242920 1.432437 -1.045733 17 6 0 -4.377835 0.077878 1.093418 18 1 0 -4.656972 1.091280 1.397960 19 1 0 -5.297946 -0.508586 1.038253 20 1 0 -3.772297 -0.357318 1.888467 21 6 0 -1.228530 0.599862 1.859741 22 1 0 -0.225829 0.541342 2.290438 23 1 0 -1.699690 1.514018 2.226494 24 1 0 -1.785423 -0.236663 2.277896 25 6 0 -2.731735 2.451142 -0.140504 26 1 0 -3.571442 2.818845 -0.730604 27 1 0 -2.975117 2.634855 0.908217 28 6 0 -1.496827 3.332487 -0.552350 29 1 0 -1.382152 3.248801 -1.636104 30 1 0 -1.670669 4.373372 -0.274287 31 6 0 0.098273 1.444405 -0.262405 32 1 0 -0.041569 1.318236 -1.339671 33 6 0 -0.351066 2.748571 0.147544 34 6 0 0.199007 3.441905 1.320056 35 1 0 -0.535454 4.088908 1.803393 36 1 0 0.690175 2.785476 2.037702 37 1 0 0.978513 4.112495 0.918807 38 6 0 1.506185 1.007048 0.171473 39 1 0 1.475030 0.433243 1.102015 40 7 0 -6.407231 -3.207234 -0.399444 41 1 0 -7.003265 -3.065577 -1.207955 42 1 0 -6.056543 -4.157481 -0.461276 43 1 0 -7.011215 -3.173790 0.414958 44 1 0 -4.120202 -2.045645 -0.495857 45 1 0 2.104890 1.896607 0.393199 46 6 0 2.258138 0.187177 -0.891455 47 1 0 1.773675 -0.781576 -1.029721 48 1 0 2.208114 0.710412 -1.854926 49 6 0 3.707732 -0.016026 -0.502856 50 6 0 4.659399 1.036035 -0.997845 51 1 0 4.303673 2.042124 -0.749009 52 1 0 5.666199 0.936626 -0.594967 53 1 0 4.731269 0.989718 -2.090395 54 6 0 4.038228 -1.079767 0.244336 55 1 0 3.254369 -1.788012 0.506387 56 6 0 5.384506 -1.432756 0.770218 57 1 0 5.371855 -1.535699 1.855101 58 1 0 6.157485 -0.718935 0.496330 59 17 0 5.914769 -3.039665 0.139340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3573131 0.1067709 0.0883985 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0695930483 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000040 0.000051 0.000245 Rot= 1.000000 0.000019 0.000024 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98315139 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15580034D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339804 0.000181626 -0.000024907 2 6 0.000025830 -0.000239335 -0.000062736 3 6 -0.000204332 -0.000102876 0.000072269 4 6 -0.000132154 0.000042095 0.000046409 5 6 -0.000158681 0.000009046 0.000019745 6 6 0.000429518 0.000330654 -0.000124697 7 1 0.000030852 0.000012922 -0.000026476 8 1 0.000013546 0.000032958 -0.000016128 9 1 0.000108985 -0.000015936 0.000024007 10 1 0.000023778 -0.000008939 -0.000023868 11 1 0.000057515 -0.000014470 0.000098525 12 1 0.000009224 0.000017422 -0.000012124 13 6 0.000089061 -0.000130531 -0.000178990 14 1 0.000030554 -0.000044571 0.000006830 15 1 -0.000143929 -0.000069718 0.000026493 16 1 -0.000027718 0.000185357 0.000077024 17 6 -0.000055209 0.000453634 -0.000021885 18 1 0.000072735 -0.000182528 -0.000045561 19 1 -0.000164695 -0.000235088 -0.000003806 20 1 0.000088922 0.000013795 0.000082793 21 6 -0.000090046 0.000126744 -0.000046565 22 1 0.000009725 0.000010175 -0.000067656 23 1 0.000021517 0.000028209 0.000031009 24 1 0.000039995 -0.000061869 -0.000004232 25 6 0.000557450 -0.000319670 -0.000129826 26 1 -0.000398061 0.000208693 -0.000356803 27 1 -0.000176815 0.000090248 0.000566452 28 6 0.000015899 0.000217376 -0.000066149 29 1 0.000042660 0.000024218 -0.000158856 30 1 -0.000051205 -0.000012445 -0.000040716 31 6 0.000040940 0.000356052 0.000184352 32 1 0.000072882 0.000015670 -0.000011122 33 6 -0.000034895 -0.000793913 -0.000130426 34 6 0.000094481 -0.000105061 0.000079563 35 1 -0.000226230 0.000063326 0.000126286 36 1 0.000018570 0.000013415 -0.000244912 37 1 0.000152943 0.000279936 0.000013686 38 6 -0.000124899 -0.000190840 -0.000095595 39 1 0.000005558 0.000022457 -0.000032948 40 7 -0.000220596 -0.000186507 0.000153998 41 1 0.000159908 -0.000062015 -0.000009572 42 1 -0.000144165 0.000337814 0.000026119 43 1 0.000202475 -0.000061426 -0.000077902 44 1 -0.000296571 -0.000296122 0.000121017 45 1 0.000015581 0.000047843 -0.000036223 46 6 0.000004587 0.000517488 -0.000043219 47 1 -0.000193716 -0.000179481 -0.000150176 48 1 0.000017618 -0.000257871 0.000306795 49 6 0.000462091 0.000557781 0.000121146 50 6 -0.000498404 -0.000645385 0.000142572 51 1 -0.000024473 0.000134524 0.000085938 52 1 0.000107417 -0.000041405 -0.000042545 53 1 -0.000020576 0.000118787 0.000121411 54 6 0.000495564 0.000327846 0.000219831 55 1 -0.000268033 -0.000374091 0.000081939 56 6 -0.000242804 -0.000203501 -0.001041985 57 1 -0.000153630 -0.000224530 0.000972335 58 1 0.000127673 0.000220983 -0.000169166 59 17 0.000065975 0.000061034 -0.000310769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041985 RMS 0.000223872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt367 Step number 1 out of a maximum of 20 Point Number: 367 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13381 NET REACTION COORDINATE UP TO THIS POINT = 52.71684 # OF POINTS ALONG THE PATH = 367 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701319 0.054425 -0.284618 2 6 0 -2.444324 0.983424 -0.416285 3 6 0 -1.181677 0.497439 0.335661 4 6 0 -0.844014 -0.937656 -0.091333 5 6 0 -2.046432 -1.867476 0.113341 6 6 0 -3.266117 -1.376876 -0.651053 7 1 0 -2.186370 0.907066 -1.483622 8 1 0 -0.578777 -0.948313 -1.154488 9 1 0 0.020249 -1.308306 0.467751 10 1 0 -1.761181 -2.864599 -0.236629 11 1 0 -2.272413 -1.982483 1.178569 12 1 0 -3.040885 -1.406255 -1.726339 13 6 0 -4.749312 0.494250 -1.320248 14 1 0 -4.312375 0.608841 -2.317790 15 1 0 -5.526620 -0.271296 -1.386248 16 1 0 -5.242708 1.431790 -1.048883 17 6 0 -4.379235 0.079543 1.092037 18 1 0 -4.660454 1.092977 1.393559 19 1 0 -5.298527 -0.510488 1.036325 20 1 0 -3.773252 -0.352505 1.889444 21 6 0 -1.229889 0.601238 1.859796 22 1 0 -0.227710 0.541473 2.290806 23 1 0 -1.699446 1.516533 2.225834 24 1 0 -1.788601 -0.233750 2.277939 25 6 0 -2.730881 2.450352 -0.142488 26 1 0 -3.570460 2.818004 -0.735601 27 1 0 -2.976655 2.635625 0.906849 28 6 0 -1.496457 3.331763 -0.555114 29 1 0 -1.380783 3.246717 -1.639156 30 1 0 -1.670961 4.373009 -0.279161 31 6 0 0.099006 1.444630 -0.261969 32 1 0 -0.039309 1.317023 -1.339421 33 6 0 -0.351504 2.747063 0.146413 34 6 0 0.197684 3.443825 1.318160 35 1 0 -0.539444 4.089007 1.801237 36 1 0 0.691740 2.789550 2.034159 37 1 0 0.974330 4.117705 0.915670 38 6 0 1.506278 1.007729 0.172761 39 1 0 1.474590 0.434732 1.103846 40 7 0 -6.407401 -3.207723 -0.395952 41 1 0 -7.003310 -3.065221 -1.203877 42 1 0 -6.057720 -4.157555 -0.457556 43 1 0 -7.010584 -3.173962 0.418398 44 1 0 -4.120517 -2.046515 -0.494218 45 1 0 2.105080 1.897702 0.394739 46 6 0 2.258668 0.188328 -0.888744 47 1 0 1.772911 -0.780763 -1.028390 48 1 0 2.209801 0.709957 -1.851958 49 6 0 3.708771 -0.014273 -0.499100 50 6 0 4.659859 1.037993 -0.990117 51 1 0 4.315346 2.041988 -0.718448 52 1 0 5.670949 0.926314 -0.601762 53 1 0 4.718314 1.011116 -2.082995 54 6 0 4.038993 -1.080618 0.244856 55 1 0 3.254820 -1.793076 0.502264 56 6 0 5.383711 -1.436189 0.769960 57 1 0 5.365691 -1.548301 1.857290 58 1 0 6.157203 -0.718941 0.502611 59 17 0 5.915180 -3.039921 0.134399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3573196 0.1067746 0.0883886 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1366297444 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000058 0.000024 0.000197 Rot= 1.000000 0.000016 0.000024 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98316895 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15807241D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166224 -0.000305425 -0.000198132 2 6 0.000121501 0.000371119 -0.000009108 3 6 0.000224964 -0.000095470 0.000086233 4 6 0.000328924 0.000022027 0.000247207 5 6 0.000070943 0.000053874 0.000271258 6 6 -0.000385276 -0.000306860 0.000284326 7 1 -0.000036429 -0.000023701 0.000029724 8 1 -0.000010917 -0.000025011 -0.000081741 9 1 -0.000130123 0.000028032 -0.000103722 10 1 -0.000005451 -0.000015265 -0.000044259 11 1 0.000022064 0.000004176 -0.000173457 12 1 -0.000041891 0.000017701 0.000037519 13 6 -0.000087520 -0.000081349 -0.000071347 14 1 -0.000007041 -0.000005866 -0.000051132 15 1 -0.000012498 0.000056324 0.000030471 16 1 0.000104560 0.000002367 -0.000000399 17 6 -0.000143569 -0.000305299 0.000082309 18 1 -0.000066885 -0.000079063 0.000022795 19 1 0.000511661 0.000292205 0.000080288 20 1 -0.000216520 0.000159653 -0.000257459 21 6 -0.000220738 0.000249863 -0.000077060 22 1 0.000177821 -0.000034879 -0.000008916 23 1 0.000003041 0.000013320 -0.000014870 24 1 -0.000002441 -0.000193639 0.000122420 25 6 -0.000601620 0.000359627 -0.000237713 26 1 0.000233799 -0.000162717 0.000310992 27 1 0.000081935 -0.000062220 -0.000326013 28 6 0.000165250 -0.000341930 -0.000281672 29 1 -0.000032936 0.000011835 0.000161307 30 1 0.000052417 -0.000011889 0.000095314 31 6 0.000024850 -0.000428671 -0.000237748 32 1 -0.000078840 0.000022216 0.000097952 33 6 -0.000044625 0.000869188 0.000024639 34 6 -0.000319201 0.000294145 -0.000547718 35 1 0.000074175 -0.000235075 0.000060401 36 1 0.000257695 -0.000285957 0.000386712 37 1 -0.000087793 0.000063896 0.000045102 38 6 -0.000007186 0.000224430 0.000437676 39 1 0.000025071 -0.000013739 -0.000063533 40 7 -0.000013340 0.000295561 0.000207199 41 1 -0.000030127 -0.000032901 -0.000297031 42 1 0.000109812 -0.000253764 -0.000088518 43 1 -0.000067255 0.000020068 0.000273679 44 1 0.000293289 0.000301210 -0.000155036 45 1 -0.000186931 -0.000130208 -0.000086230 46 6 0.000152622 -0.000482678 0.000133679 47 1 0.000294994 0.000292772 0.000072987 48 1 -0.000026499 0.000211833 -0.000224791 49 6 -0.000296444 -0.000561903 0.000115410 50 6 -0.000047597 0.000171237 0.000843221 51 1 -0.000122982 0.000323774 -0.000020438 52 1 0.000204730 -0.000172579 -0.000008951 53 1 -0.000095076 -0.000043219 -0.000534367 54 6 -0.000812711 -0.000482273 -0.000084713 55 1 0.000490531 0.000605642 -0.000160289 56 6 0.000213214 -0.000126129 0.001557613 57 1 0.000176319 0.000426124 -0.001197393 58 1 -0.000217273 -0.000350631 0.000179977 59 17 0.000205778 -0.000113910 -0.000654654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557613 RMS 0.000284444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt368 Step number 1 out of a maximum of 20 Point Number: 368 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14221 NET REACTION COORDINATE UP TO THIS POINT = 52.85905 # OF POINTS ALONG THE PATH = 368 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701991 0.053781 -0.285567 2 6 0 -2.444334 0.984168 -0.415973 3 6 0 -1.180619 0.498197 0.335859 4 6 0 -0.843074 -0.937197 -0.090787 5 6 0 -2.045710 -1.867068 0.113965 6 6 0 -3.266042 -1.377431 -0.650653 7 1 0 -2.186347 0.906785 -1.483122 8 1 0 -0.578617 -0.948687 -1.154355 9 1 0 0.020617 -1.308196 0.468055 10 1 0 -1.760512 -2.864048 -0.236633 11 1 0 -2.272233 -1.982618 1.178570 12 1 0 -3.040159 -1.406330 -1.725737 13 6 0 -4.749631 0.493686 -1.321394 14 1 0 -4.312885 0.608207 -2.319155 15 1 0 -5.526986 -0.271470 -1.386821 16 1 0 -5.242199 1.431218 -1.050367 17 6 0 -4.379292 0.079273 1.091036 18 1 0 -4.659678 1.092242 1.393140 19 1 0 -5.298042 -0.508728 1.035953 20 1 0 -3.775144 -0.353803 1.887487 21 6 0 -1.229959 0.601740 1.860116 22 1 0 -0.227621 0.536197 2.290942 23 1 0 -1.694958 1.519678 2.225551 24 1 0 -1.793483 -0.230498 2.278504 25 6 0 -2.732205 2.451212 -0.143601 26 1 0 -3.571834 2.817784 -0.734472 27 1 0 -2.976905 2.636355 0.905111 28 6 0 -1.496483 3.331323 -0.555980 29 1 0 -1.380801 3.246135 -1.639606 30 1 0 -1.670822 4.372666 -0.279993 31 6 0 0.098293 1.443908 -0.261582 32 1 0 -0.040384 1.316604 -1.338681 33 6 0 -0.351261 2.749188 0.145721 34 6 0 0.197552 3.444055 1.317479 35 1 0 -0.541296 4.083249 1.804017 36 1 0 0.696952 2.791004 2.033125 37 1 0 0.968867 4.123564 0.915580 38 6 0 1.506312 1.009065 0.173820 39 1 0 1.475593 0.438092 1.105748 40 7 0 -6.407078 -3.207706 -0.394790 41 1 0 -7.003067 -3.062634 -1.202898 42 1 0 -6.056898 -4.158142 -0.458741 43 1 0 -7.010464 -3.176769 0.420070 44 1 0 -4.119760 -2.045868 -0.495398 45 1 0 2.103388 1.899941 0.392501 46 6 0 2.258966 0.188170 -0.888103 47 1 0 1.773447 -0.780035 -1.025769 48 1 0 2.209065 0.709858 -1.852193 49 6 0 3.708122 -0.016578 -0.499424 50 6 0 4.659268 1.037479 -0.987916 51 1 0 4.333483 2.039701 -0.682066 52 1 0 5.678218 0.903204 -0.627093 53 1 0 4.691818 1.038909 -2.084185 54 6 0 4.037843 -1.081543 0.245400 55 1 0 3.253899 -1.789422 0.504359 56 6 0 5.382779 -1.437023 0.772539 57 1 0 5.367666 -1.544220 1.856175 58 1 0 6.155251 -0.720782 0.504666 59 17 0 5.916312 -3.040167 0.132558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3572882 0.1067700 0.0883820 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0686396905 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000030 0.000077 0.000067 Rot= 1.000000 -0.000024 0.000003 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98317203 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15865654D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398552 0.000126351 0.000092645 2 6 -0.000153216 -0.000261478 -0.000248907 3 6 -0.000265975 -0.000028920 0.000093609 4 6 -0.000281523 -0.000002701 -0.000042996 5 6 -0.000095306 -0.000022070 -0.000055682 6 6 0.000503113 0.000472735 -0.000103416 7 1 0.000004014 0.000053466 -0.000066362 8 1 0.000032063 0.000041316 0.000068861 9 1 0.000112969 -0.000011460 0.000032671 10 1 0.000016278 -0.000001965 0.000010285 11 1 0.000051354 0.000000162 0.000117762 12 1 0.000001351 -0.000033930 -0.000045843 13 6 0.000242091 -0.000192917 -0.000157775 14 1 -0.000005408 -0.000068397 0.000024920 15 1 -0.000153279 -0.000053323 -0.000015616 16 1 -0.000069002 0.000240860 0.000093666 17 6 -0.000037106 0.000214172 -0.000358499 18 1 -0.000084769 0.000258117 0.000097383 19 1 -0.000402795 -0.000286806 -0.000057747 20 1 0.000380791 -0.000124334 0.000329457 21 6 -0.000009713 0.000049293 0.000017951 22 1 -0.000102297 0.000076452 0.000010762 23 1 0.000052942 -0.000040994 0.000034629 24 1 0.000167441 0.000054928 -0.000073996 25 6 0.000686186 -0.000467004 0.000213004 26 1 -0.000338510 0.000220184 -0.000435223 27 1 -0.000020370 0.000056401 0.000267457 28 6 -0.000222781 0.000502291 -0.000089086 29 1 0.000019132 -0.000017876 -0.000091293 30 1 -0.000024479 0.000036641 -0.000027983 31 6 -0.000037925 0.000679605 0.000281897 32 1 0.000058258 -0.000039093 -0.000131238 33 6 0.000059517 -0.001299640 -0.000197599 34 6 0.000323462 -0.000184266 0.000390691 35 1 -0.000346896 0.000253661 0.000250894 36 1 -0.000196225 0.000125634 -0.000497286 37 1 0.000165114 0.000277201 -0.000042882 38 6 -0.000145717 -0.000242434 -0.000486091 39 1 0.000039898 -0.000154927 0.000086671 40 7 -0.000148733 -0.000294152 0.000158087 41 1 0.000224508 -0.000184444 0.000123390 42 1 -0.000183631 0.000462249 -0.000128073 43 1 0.000107569 0.000048062 -0.000068200 44 1 -0.000343407 -0.000371446 0.000124556 45 1 0.000162960 0.000217674 0.000068247 46 6 -0.000265498 0.000375992 0.000222257 47 1 -0.000178426 -0.000299906 -0.000120936 48 1 0.000039439 -0.000105825 0.000286863 49 6 0.000221055 0.000882492 -0.000436995 50 6 0.000013897 0.000670049 -0.000020334 51 1 0.000171470 -0.000594291 -0.000271500 52 1 -0.000047282 0.000021035 -0.000107909 53 1 -0.000166910 -0.000164364 0.000823926 54 6 0.000858336 -0.000060712 0.000371672 55 1 -0.000725780 -0.000807971 0.000244129 56 6 -0.000177307 -0.000146006 -0.001754802 57 1 -0.000153289 -0.000513847 0.001460358 58 1 0.000344308 0.000289264 -0.000225797 59 17 -0.000074513 0.000371208 -0.000038634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754802 RMS 0.000330073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt369 Step number 1 out of a maximum of 20 Point Number: 369 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14048 NET REACTION COORDINATE UP TO THIS POINT = 52.99953 # OF POINTS ALONG THE PATH = 369 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701639 0.054006 -0.285188 2 6 0 -2.444597 0.983504 -0.417356 3 6 0 -1.182194 0.498351 0.336396 4 6 0 -0.844209 -0.937432 -0.088492 5 6 0 -2.046709 -1.867346 0.115987 6 6 0 -3.265978 -1.377523 -0.649552 7 1 0 -2.186413 0.905661 -1.484437 8 1 0 -0.578437 -0.949635 -1.151595 9 1 0 0.019353 -1.307774 0.471472 10 1 0 -1.761319 -2.864488 -0.233941 11 1 0 -2.273679 -1.982166 1.180642 12 1 0 -3.040384 -1.407871 -1.724789 13 6 0 -4.748795 0.492910 -1.322146 14 1 0 -4.311683 0.606294 -2.319645 15 1 0 -5.526348 -0.272096 -1.387674 16 1 0 -5.241899 1.430808 -1.051826 17 6 0 -4.380769 0.080831 1.090570 18 1 0 -4.666922 1.094492 1.389258 19 1 0 -5.297891 -0.512267 1.035460 20 1 0 -3.773964 -0.346704 1.890078 21 6 0 -1.230521 0.603946 1.860284 22 1 0 -0.228716 0.536665 2.291347 23 1 0 -1.693410 1.522656 2.226097 24 1 0 -1.795206 -0.227033 2.278569 25 6 0 -2.731561 2.450593 -0.145241 26 1 0 -3.571337 2.817441 -0.738629 27 1 0 -2.976775 2.636247 0.903734 28 6 0 -1.496825 3.331974 -0.557694 29 1 0 -1.381073 3.247308 -1.641457 30 1 0 -1.670884 4.373160 -0.280634 31 6 0 0.099210 1.444941 -0.262009 32 1 0 -0.038974 1.316108 -1.339283 33 6 0 -0.352041 2.747644 0.144916 34 6 0 0.196403 3.446325 1.316300 35 1 0 -0.544340 4.082378 1.805842 36 1 0 0.700283 2.794431 2.027729 37 1 0 0.963283 4.130682 0.912913 38 6 0 1.506566 1.009412 0.173658 39 1 0 1.477286 0.439154 1.106591 40 7 0 -6.405817 -3.209036 -0.394712 41 1 0 -6.999951 -3.061607 -1.203219 42 1 0 -6.060248 -4.160052 -0.460022 43 1 0 -7.008863 -3.175717 0.420062 44 1 0 -4.120095 -2.047723 -0.493375 45 1 0 2.104018 1.901155 0.391279 46 6 0 2.259005 0.187509 -0.885369 47 1 0 1.773777 -0.781660 -1.022502 48 1 0 2.209730 0.707463 -1.849886 49 6 0 3.709222 -0.015189 -0.496461 50 6 0 4.660104 1.040054 -0.982317 51 1 0 4.350003 2.039360 -0.654722 52 1 0 5.684781 0.889496 -0.643705 53 1 0 4.670398 1.057699 -2.077125 54 6 0 4.039220 -1.084199 0.245071 55 1 0 3.255045 -1.797244 0.500505 56 6 0 5.384191 -1.439755 0.770698 57 1 0 5.365517 -1.554220 1.857344 58 1 0 6.157666 -0.722007 0.506707 59 17 0 5.916102 -3.040351 0.129661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3572014 0.1067668 0.0883641 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9818815393 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000025 -0.000007 0.000097 Rot= 1.000000 0.000000 0.000012 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98318636 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15995025D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117479 -0.000089460 -0.000300710 2 6 0.000155162 0.000156029 0.000174240 3 6 0.000178520 -0.000063614 -0.000097154 4 6 0.000181250 0.000042321 0.000074041 5 6 0.000046685 0.000093512 0.000015095 6 6 -0.000375749 -0.000352855 0.000110320 7 1 0.000039282 -0.000023843 0.000007125 8 1 0.000003578 0.000010064 -0.000014371 9 1 -0.000004287 0.000043256 -0.000028110 10 1 0.000029197 0.000003525 0.000008496 11 1 0.000015866 -0.000001471 0.000073545 12 1 0.000029024 0.000031122 0.000063685 13 6 -0.000044046 -0.000053965 0.000009310 14 1 0.000054558 -0.000005499 -0.000084202 15 1 -0.000115317 -0.000064680 0.000027301 16 1 0.000075588 0.000051123 -0.000012855 17 6 -0.000197710 0.000093143 0.000394514 18 1 0.000161040 -0.000452600 -0.000119628 19 1 0.000419275 0.000171337 0.000093946 20 1 -0.000355928 0.000207182 -0.000366472 21 6 -0.000147682 0.000082933 -0.000028778 22 1 0.000116267 0.000050387 -0.000034880 23 1 -0.000044581 0.000023623 -0.000036032 24 1 0.000020503 -0.000141711 0.000114779 25 6 -0.000445626 0.000333076 -0.000384566 26 1 0.000283091 -0.000139936 0.000327647 27 1 -0.000059866 -0.000005837 -0.000079783 28 6 0.000105253 -0.000339080 0.000167699 29 1 0.000048403 -0.000001347 -0.000006727 30 1 -0.000008466 -0.000082291 -0.000039970 31 6 -0.000136867 -0.000418857 -0.000095073 32 1 -0.000060190 -0.000002312 0.000073051 33 6 0.000038451 0.000983245 -0.000049811 34 6 -0.000174455 -0.000015031 -0.000493413 35 1 -0.000088030 -0.000187036 -0.000002585 36 1 0.000187471 -0.000198705 0.000348679 37 1 -0.000071889 -0.000002686 -0.000031234 38 6 0.000033163 0.000297722 0.000499764 39 1 -0.000155711 0.000095142 -0.000057376 40 7 -0.000070183 0.000273479 0.000176616 41 1 -0.000105583 0.000046548 -0.000073111 42 1 0.000196772 -0.000317227 0.000005579 43 1 -0.000025925 0.000025744 -0.000019669 44 1 0.000267929 0.000360415 -0.000062846 45 1 -0.000068854 -0.000133297 0.000006977 46 6 0.000280780 -0.000087364 -0.000151530 47 1 0.000104744 0.000046110 0.000005777 48 1 -0.000024322 0.000027892 -0.000049186 49 6 -0.000190563 -0.000888372 0.000580741 50 6 0.000178627 -0.000111194 0.000650222 51 1 -0.000038322 -0.000093157 -0.000019861 52 1 -0.000317939 0.000123378 -0.000129088 53 1 0.000142066 0.000018816 -0.000293931 54 6 -0.000565006 0.000391534 -0.000400543 55 1 0.000513025 0.000545309 -0.000206768 56 6 -0.000287933 -0.000240712 0.001237912 57 1 0.000126029 0.000320926 -0.000918692 58 1 -0.000079653 -0.000007534 0.000064584 59 17 0.000346566 -0.000427216 -0.000622689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237912 RMS 0.000256796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt370 Step number 1 out of a maximum of 20 Point Number: 370 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13374 NET REACTION COORDINATE UP TO THIS POINT = 53.13328 # OF POINTS ALONG THE PATH = 370 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701534 0.053784 -0.287077 2 6 0 -2.444186 0.983841 -0.417419 3 6 0 -1.181529 0.499158 0.336724 4 6 0 -0.843124 -0.936790 -0.087103 5 6 0 -2.045935 -1.866268 0.118252 6 6 0 -3.264988 -1.378040 -0.648876 7 1 0 -2.184795 0.905169 -1.484335 8 1 0 -0.576851 -0.949820 -1.150039 9 1 0 0.020108 -1.306499 0.473695 10 1 0 -1.760490 -2.864165 -0.229675 11 1 0 -2.272713 -1.979330 1.183534 12 1 0 -3.037684 -1.409218 -1.723541 13 6 0 -4.748458 0.491380 -1.324921 14 1 0 -4.310848 0.603975 -2.322361 15 1 0 -5.525963 -0.274300 -1.389650 16 1 0 -5.241585 1.429609 -1.056071 17 6 0 -4.381567 0.081630 1.088641 18 1 0 -4.665910 1.094661 1.386604 19 1 0 -5.298199 -0.511074 1.034315 20 1 0 -3.776015 -0.345799 1.887797 21 6 0 -1.232083 0.605480 1.860719 22 1 0 -0.230639 0.539062 2.292485 23 1 0 -1.695492 1.524461 2.224999 24 1 0 -1.796718 -0.225011 2.279500 25 6 0 -2.732076 2.451286 -0.147315 26 1 0 -3.571500 2.817289 -0.739867 27 1 0 -2.977793 2.638265 0.901358 28 6 0 -1.496842 3.331192 -0.560503 29 1 0 -1.379597 3.243825 -1.644162 30 1 0 -1.671834 4.372984 -0.287164 31 6 0 0.097878 1.444550 -0.261367 32 1 0 -0.039117 1.314818 -1.338596 33 6 0 -0.352497 2.749635 0.143194 34 6 0 0.193860 3.446575 1.314868 35 1 0 -0.549573 4.080702 1.802519 36 1 0 0.698557 2.796209 2.028259 37 1 0 0.959192 4.132796 0.912047 38 6 0 1.505448 1.010969 0.176755 39 1 0 1.473648 0.441702 1.109903 40 7 0 -6.405848 -3.208551 -0.391214 41 1 0 -7.001078 -3.061187 -1.198995 42 1 0 -6.058931 -4.159784 -0.456653 43 1 0 -7.008051 -3.175691 0.424081 44 1 0 -4.119166 -2.046324 -0.493263 45 1 0 2.102124 1.902707 0.394671 46 6 0 2.259704 0.189278 -0.882997 47 1 0 1.774353 -0.779734 -1.021122 48 1 0 2.210835 0.709919 -1.847060 49 6 0 3.708505 -0.016627 -0.493412 50 6 0 4.660220 1.039261 -0.975139 51 1 0 4.356814 2.036959 -0.633664 52 1 0 5.686699 0.880796 -0.646231 53 1 0 4.663871 1.070113 -2.071233 54 6 0 4.037821 -1.085210 0.246551 55 1 0 3.253932 -1.796613 0.500134 56 6 0 5.381995 -1.443233 0.772734 57 1 0 5.363945 -1.560574 1.857008 58 1 0 6.154692 -0.723100 0.512482 59 17 0 5.919085 -3.041261 0.123746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3572394 0.1067529 0.0883484 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0318223880 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000088 0.000052 0.000222 Rot= 1.000000 0.000018 0.000023 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98320131 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16056586D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012447 0.000053190 0.000179959 2 6 -0.000107414 -0.000124394 -0.000302103 3 6 -0.000176139 0.000087686 0.000050103 4 6 -0.000090993 -0.000016012 0.000143850 5 6 0.000038635 -0.000081410 0.000227360 6 6 0.000207129 0.000313209 0.000011908 7 1 -0.000029970 0.000042150 0.000052888 8 1 -0.000005735 0.000002683 -0.000031601 9 1 0.000014204 0.000015853 -0.000030082 10 1 0.000020777 0.000035764 0.000006005 11 1 -0.000003578 0.000018972 -0.000193568 12 1 0.000011046 -0.000023231 -0.000074169 13 6 0.000033142 -0.000228576 -0.000030502 14 1 0.000027863 -0.000054238 -0.000067692 15 1 0.000060341 0.000144983 0.000016719 16 1 0.000024816 0.000062595 0.000033468 17 6 0.000095555 -0.000195937 -0.000268593 18 1 -0.000147701 0.000274743 0.000076956 19 1 -0.000000498 0.000021156 -0.000027106 20 1 0.000109805 -0.000039432 0.000095417 21 6 0.000062616 0.000212277 -0.000187751 22 1 0.000163896 0.000050180 0.000070321 23 1 -0.000060286 0.000051372 -0.000005524 24 1 -0.000057736 -0.000239322 0.000097571 25 6 0.000156341 -0.000208687 0.000186908 26 1 -0.000126400 0.000052531 -0.000187309 27 1 0.000043163 -0.000015496 -0.000049116 28 6 -0.000054198 0.000218991 -0.000450231 29 1 -0.000071194 0.000007293 0.000131535 30 1 0.000012058 0.000094255 0.000070530 31 6 0.000116737 0.000280851 0.000093997 32 1 0.000022918 -0.000011345 0.000009624 33 6 -0.000007777 -0.000758974 -0.000098031 34 6 0.000047860 0.000325827 0.000144852 35 1 -0.000026285 0.000015429 0.000177380 36 1 -0.000080089 -0.000008211 -0.000150383 37 1 0.000033713 0.000135292 0.000044099 38 6 0.000013047 -0.000069938 -0.000247290 39 1 0.000052889 -0.000126448 -0.000030751 40 7 0.000160663 -0.000174322 0.000092879 41 1 -0.000038029 -0.000049007 -0.000061716 42 1 -0.000066293 0.000247170 -0.000015930 43 1 -0.000059201 0.000010925 0.000069346 44 1 -0.000190529 -0.000259534 0.000076575 45 1 0.000008715 0.000053137 0.000031113 46 6 -0.000388717 -0.000291080 0.000401157 47 1 -0.000041749 0.000109420 -0.000013474 48 1 0.000043040 0.000077281 -0.000023132 49 6 0.000048478 0.000688303 -0.000186871 50 6 0.000248737 0.000673093 -0.000278655 51 1 0.000125491 -0.000556371 -0.000237445 52 1 -0.000230796 0.000115416 -0.000024096 53 1 0.000007018 -0.000085737 0.000712303 54 6 0.000281487 -0.000637914 0.000230971 55 1 -0.000315487 -0.000288652 0.000098598 56 6 0.000261723 0.000004762 -0.000477437 57 1 -0.000063501 -0.000120613 0.000347426 58 1 -0.000043130 -0.000131489 0.000008559 59 17 -0.000058034 0.000299584 -0.000239818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758974 RMS 0.000192147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt371 Step number 1 out of a maximum of 20 Point Number: 371 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13697 NET REACTION COORDINATE UP TO THIS POINT = 53.27025 # OF POINTS ALONG THE PATH = 371 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701381 0.053318 -0.287796 2 6 0 -2.444281 0.983268 -0.419005 3 6 0 -1.182640 0.499523 0.337344 4 6 0 -0.843490 -0.936713 -0.084536 5 6 0 -2.046220 -1.866321 0.120755 6 6 0 -3.264473 -1.378685 -0.648108 7 1 0 -2.184022 0.903504 -1.485484 8 1 0 -0.576884 -0.950986 -1.147543 9 1 0 0.019808 -1.305439 0.477077 10 1 0 -1.760079 -2.864528 -0.225545 11 1 0 -2.274980 -1.977959 1.185281 12 1 0 -3.036384 -1.411153 -1.722704 13 6 0 -4.747149 0.489581 -1.327331 14 1 0 -4.308567 0.600676 -2.324509 15 1 0 -5.524581 -0.275407 -1.392467 16 1 0 -5.240282 1.428100 -1.060114 17 6 0 -4.382179 0.082893 1.087029 18 1 0 -4.667794 1.096887 1.383363 19 1 0 -5.299101 -0.509102 1.032148 20 1 0 -3.777399 -0.343654 1.887560 21 6 0 -1.233723 0.607864 1.861006 22 1 0 -0.232567 0.544520 2.294302 23 1 0 -1.700062 1.526204 2.223411 24 1 0 -1.797080 -0.223726 2.280454 25 6 0 -2.732123 2.450934 -0.150252 26 1 0 -3.571306 2.816221 -0.744765 27 1 0 -2.978431 2.639116 0.898034 28 6 0 -1.496679 3.330883 -0.563892 29 1 0 -1.379081 3.241749 -1.647056 30 1 0 -1.671655 4.373152 -0.291735 31 6 0 0.098918 1.445441 -0.260100 32 1 0 -0.037436 1.314138 -1.337146 33 6 0 -0.353060 2.749276 0.142688 34 6 0 0.191857 3.450564 1.313963 35 1 0 -0.551512 4.085806 1.800027 36 1 0 0.695293 2.801016 2.028594 37 1 0 0.957880 4.135815 0.910965 38 6 0 1.505589 1.011134 0.178690 39 1 0 1.473437 0.440703 1.111259 40 7 0 -6.404884 -3.208572 -0.388263 41 1 0 -7.002358 -3.063464 -1.194926 42 1 0 -6.058473 -4.159577 -0.452056 43 1 0 -7.005793 -3.173091 0.428374 44 1 0 -4.118728 -2.048299 -0.492453 45 1 0 2.101691 1.902974 0.398143 46 6 0 2.259940 0.189857 -0.879937 47 1 0 1.774019 -0.778173 -1.019283 48 1 0 2.212711 0.711924 -1.843723 49 6 0 3.708813 -0.015718 -0.489193 50 6 0 4.661201 1.042117 -0.966698 51 1 0 4.353059 2.038640 -0.631239 52 1 0 5.684736 0.888035 -0.629229 53 1 0 4.672759 1.068441 -2.060736 54 6 0 4.037440 -1.089527 0.245724 55 1 0 3.253179 -1.803646 0.494285 56 6 0 5.381483 -1.447876 0.772600 57 1 0 5.360351 -1.571158 1.856965 58 1 0 6.154271 -0.726428 0.517904 59 17 0 5.919926 -3.041355 0.117941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571514 0.1067552 0.0883329 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9747014994 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000054 0.000018 0.000221 Rot= 1.000000 0.000032 0.000028 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98322262 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16135117D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004878 -0.000005248 -0.000165965 2 6 0.000102727 0.000013629 0.000037071 3 6 0.000051024 0.000050334 0.000023926 4 6 0.000111542 -0.000013408 0.000038589 5 6 0.000028296 0.000076220 -0.000025872 6 6 -0.000118580 -0.000255483 0.000036119 7 1 0.000000514 0.000012485 0.000008027 8 1 -0.000000209 0.000012609 0.000072957 9 1 -0.000070677 0.000026150 -0.000067157 10 1 0.000006001 0.000018866 -0.000022339 11 1 0.000026005 -0.000016688 0.000122581 12 1 0.000002212 0.000019262 0.000015105 13 6 0.000174780 -0.000049250 -0.000059598 14 1 0.000060859 -0.000014354 -0.000048520 15 1 -0.000159341 -0.000127157 0.000064679 16 1 -0.000013167 0.000160728 0.000032180 17 6 -0.000110330 0.000265446 0.000030388 18 1 0.000084004 -0.000164946 -0.000022013 19 1 -0.000020221 -0.000108059 0.000017834 20 1 -0.000006582 0.000044799 -0.000013836 21 6 -0.000236938 0.000035370 0.000040516 22 1 0.000081361 0.000044159 -0.000061085 23 1 -0.000006872 0.000010594 0.000013246 24 1 0.000093794 -0.000029972 0.000037515 25 6 -0.000167994 0.000132357 -0.000242437 26 1 0.000137085 -0.000057600 0.000137071 27 1 -0.000019249 -0.000022325 -0.000071615 28 6 0.000038123 -0.000236237 0.000088581 29 1 0.000033488 0.000020278 -0.000030874 30 1 0.000021436 -0.000044715 0.000032400 31 6 -0.000084753 -0.000312469 -0.000136532 32 1 -0.000039654 0.000016153 -0.000047825 33 6 -0.000087479 0.000710953 -0.000007289 34 6 -0.000042264 -0.000215932 -0.000328141 35 1 -0.000163367 -0.000047811 0.000118136 36 1 0.000038163 -0.000035321 0.000065841 37 1 0.000027932 0.000066039 -0.000030160 38 6 -0.000067751 0.000122449 0.000371275 39 1 -0.000026515 -0.000006854 -0.000010107 40 7 -0.000314806 0.000289433 0.000290245 41 1 0.000048612 -0.000038734 -0.000039308 42 1 0.000066256 -0.000167935 0.000006045 43 1 0.000194246 -0.000055906 -0.000169177 44 1 0.000155342 0.000187248 -0.000004383 45 1 0.000053786 -0.000023218 0.000020466 46 6 0.000180236 0.000264248 -0.000133998 47 1 -0.000060390 -0.000178868 -0.000058928 48 1 0.000007566 -0.000087614 0.000074578 49 6 0.000055414 -0.000662880 0.000424647 50 6 -0.000145562 -0.000329084 0.000775770 51 1 -0.000232698 0.000325011 0.000072608 52 1 0.000272889 -0.000042217 0.000104428 53 1 0.000045563 0.000001205 -0.000664328 54 6 -0.000090661 0.000507459 -0.000312660 55 1 0.000150136 0.000160105 -0.000040211 56 6 -0.000305197 -0.000183623 0.000312771 57 1 0.000012095 0.000072390 -0.000125881 58 1 0.000024626 0.000128648 -0.000052783 59 17 0.000210022 -0.000260721 -0.000492571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775770 RMS 0.000175308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt372 Step number 1 out of a maximum of 20 Point Number: 372 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14092 NET REACTION COORDINATE UP TO THIS POINT = 53.41116 # OF POINTS ALONG THE PATH = 372 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701179 0.053731 -0.288696 2 6 0 -2.443574 0.983267 -0.419174 3 6 0 -1.182367 0.500216 0.338276 4 6 0 -0.843172 -0.936390 -0.082928 5 6 0 -2.046132 -1.865722 0.121889 6 6 0 -3.264098 -1.378852 -0.647730 7 1 0 -2.182785 0.902466 -1.485491 8 1 0 -0.575179 -0.950853 -1.145244 9 1 0 0.018911 -1.305555 0.479477 10 1 0 -1.759926 -2.864046 -0.223885 11 1 0 -2.274883 -1.977044 1.186979 12 1 0 -3.035493 -1.411689 -1.722166 13 6 0 -4.746277 0.489431 -1.328919 14 1 0 -4.306729 0.599981 -2.325827 15 1 0 -5.523601 -0.276742 -1.393446 16 1 0 -5.240653 1.428347 -1.063009 17 6 0 -4.383357 0.084141 1.085987 18 1 0 -4.668293 1.098045 1.381637 19 1 0 -5.300346 -0.509589 1.030974 20 1 0 -3.778054 -0.341461 1.887391 21 6 0 -1.234957 0.609441 1.861949 22 1 0 -0.233545 0.551129 2.294561 23 1 0 -1.705159 1.526117 2.223665 24 1 0 -1.794096 -0.223961 2.282178 25 6 0 -2.732100 2.451123 -0.152165 26 1 0 -3.570802 2.815918 -0.746437 27 1 0 -2.979196 2.639808 0.895836 28 6 0 -1.496500 3.330977 -0.565182 29 1 0 -1.378409 3.242991 -1.648623 30 1 0 -1.671564 4.373094 -0.292429 31 6 0 0.097619 1.444713 -0.260133 32 1 0 -0.037169 1.313497 -1.337600 33 6 0 -0.353305 2.751077 0.141085 34 6 0 0.190782 3.450416 1.312241 35 1 0 -0.551805 4.090651 1.793858 36 1 0 0.689202 2.801163 2.030675 37 1 0 0.962022 4.130714 0.910373 38 6 0 1.504318 1.010378 0.181192 39 1 0 1.470334 0.438026 1.112388 40 7 0 -6.404114 -3.209633 -0.385939 41 1 0 -7.000836 -3.065569 -1.192890 42 1 0 -6.056396 -4.160750 -0.448169 43 1 0 -7.004407 -3.174487 0.430213 44 1 0 -4.118332 -2.047196 -0.492068 45 1 0 2.101296 1.900965 0.403965 46 6 0 2.260573 0.191064 -0.879153 47 1 0 1.774194 -0.777429 -1.021710 48 1 0 2.214883 0.714413 -1.841660 49 6 0 3.708407 -0.016948 -0.487065 50 6 0 4.661098 1.042152 -0.960868 51 1 0 4.332491 2.041189 -0.648224 52 1 0 5.678369 0.907094 -0.595442 53 1 0 4.701102 1.053181 -2.056834 54 6 0 4.037042 -1.089405 0.246757 55 1 0 3.253157 -1.803843 0.493235 56 6 0 5.380032 -1.450360 0.773379 57 1 0 5.358357 -1.577788 1.856903 58 1 0 6.152426 -0.726369 0.521851 59 17 0 5.921316 -3.041910 0.113484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571276 0.1067562 0.0883262 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9842790061 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000004 0.000017 0.000191 Rot= 1.000000 0.000021 0.000026 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98322922 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16184730D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010622 -0.000015163 0.000167539 2 6 -0.000183819 -0.000051926 -0.000136637 3 6 -0.000104564 0.000074677 -0.000218067 4 6 -0.000204210 0.000023334 0.000190257 5 6 -0.000007609 -0.000002310 0.000268982 6 6 0.000140308 0.000317050 0.000010164 7 1 0.000018084 0.000031145 0.000025107 8 1 -0.000004442 -0.000002016 -0.000134533 9 1 0.000166031 -0.000005512 0.000073615 10 1 0.000024905 -0.000018644 -0.000016251 11 1 0.000026551 0.000017177 -0.000209550 12 1 0.000007630 -0.000015174 -0.000009402 13 6 -0.000242259 -0.000132348 -0.000088039 14 1 -0.000028411 -0.000047067 -0.000030617 15 1 0.000140690 0.000243140 -0.000006526 16 1 0.000191686 -0.000170510 -0.000005035 17 6 -0.000004482 -0.000499807 0.000043987 18 1 -0.000139045 0.000054126 0.000001567 19 1 0.000498965 0.000351067 0.000079048 20 1 -0.000213698 0.000120303 -0.000272193 21 6 -0.000054199 0.000341197 -0.000232006 22 1 0.000237422 0.000006159 0.000131731 23 1 0.000003834 0.000008894 -0.000024325 24 1 -0.000106315 -0.000291037 0.000114998 25 6 0.000189935 -0.000160300 0.000167602 26 1 -0.000131428 0.000063179 -0.000194734 27 1 0.000035297 0.000001820 -0.000034951 28 6 -0.000175261 0.000455594 -0.000381596 29 1 -0.000027461 -0.000050077 0.000101570 30 1 -0.000068316 -0.000007029 -0.000042543 31 6 0.000251927 0.000419876 0.000239513 32 1 -0.000021876 -0.000052177 0.000120393 33 6 0.000151442 -0.001128401 -0.000084360 34 6 -0.000072854 0.000658050 0.000176315 35 1 0.000134115 -0.000153511 0.000088318 36 1 0.000005873 -0.000172220 -0.000045224 37 1 -0.000021874 0.000118306 0.000024820 38 6 0.000080482 -0.000027362 -0.000279726 39 1 -0.000020637 -0.000108488 -0.000037805 40 7 0.000460848 -0.000217348 0.000099036 41 1 -0.000149045 -0.000048615 -0.000239341 42 1 -0.000052247 0.000229934 -0.000093448 43 1 -0.000265117 0.000068306 0.000320001 44 1 -0.000172479 -0.000193524 0.000067003 45 1 -0.000115882 0.000008943 -0.000055398 46 6 -0.000402355 -0.000645650 0.000334118 47 1 0.000138269 0.000411599 0.000068700 48 1 0.000011624 0.000180624 -0.000171826 49 6 0.000128649 0.001130871 -0.000518050 50 6 0.000156814 0.000919961 -0.000037268 51 1 0.000132866 -0.000485041 -0.000313543 52 1 -0.000116603 -0.000091466 -0.000053744 53 1 -0.000280714 -0.000185003 0.000804055 54 6 -0.000007326 -0.001267070 0.000421363 55 1 -0.000185210 -0.000094267 0.000108911 56 6 0.000427874 0.000208679 0.000000121 57 1 -0.000025975 0.000014819 0.000068229 58 1 -0.000140937 -0.000328579 0.000050274 59 17 -0.000004847 0.000188810 -0.000400601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267070 RMS 0.000263920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt373 Step number 1 out of a maximum of 20 Point Number: 373 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14503 NET REACTION COORDINATE UP TO THIS POINT = 53.55619 # OF POINTS ALONG THE PATH = 373 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701548 0.053172 -0.289168 2 6 0 -2.444595 0.983297 -0.420457 3 6 0 -1.183925 0.500656 0.337905 4 6 0 -0.844171 -0.936259 -0.081537 5 6 0 -2.046845 -1.865861 0.123411 6 6 0 -3.264377 -1.379348 -0.647203 7 1 0 -2.182984 0.901924 -1.486457 8 1 0 -0.576603 -0.951807 -1.144330 9 1 0 0.019059 -1.303841 0.481543 10 1 0 -1.760175 -2.864175 -0.222180 11 1 0 -2.276637 -1.977004 1.187819 12 1 0 -3.035350 -1.412982 -1.721493 13 6 0 -4.746411 0.488249 -1.330128 14 1 0 -4.306866 0.598042 -2.327015 15 1 0 -5.523732 -0.276697 -1.394683 16 1 0 -5.239050 1.426787 -1.064265 17 6 0 -4.382829 0.084368 1.085282 18 1 0 -4.665685 1.098694 1.381611 19 1 0 -5.300816 -0.504803 1.030508 20 1 0 -3.779755 -0.343836 1.885440 21 6 0 -1.236611 0.610784 1.861508 22 1 0 -0.234755 0.555169 2.295230 23 1 0 -1.709559 1.526421 2.222365 24 1 0 -1.794040 -0.224654 2.282212 25 6 0 -2.732283 2.451351 -0.154507 26 1 0 -3.570477 2.815971 -0.750773 27 1 0 -2.980062 2.641317 0.893109 28 6 0 -1.496011 3.329968 -0.568039 29 1 0 -1.376377 3.238101 -1.651008 30 1 0 -1.671729 4.372613 -0.298789 31 6 0 0.099468 1.445609 -0.259260 32 1 0 -0.036241 1.312420 -1.335962 33 6 0 -0.353205 2.749638 0.141334 34 6 0 0.190467 3.452380 1.312164 35 1 0 -0.550371 4.093663 1.792840 36 1 0 0.686657 2.802123 2.031329 37 1 0 0.963432 4.130362 0.910542 38 6 0 1.505505 1.011168 0.181079 39 1 0 1.471321 0.437426 1.111453 40 7 0 -6.404242 -3.209027 -0.383359 41 1 0 -7.004343 -3.068533 -1.189187 42 1 0 -6.056332 -4.159980 -0.443952 43 1 0 -7.003396 -3.171671 0.434616 44 1 0 -4.118846 -2.048030 -0.491144 45 1 0 2.100741 1.902205 0.404734 46 6 0 2.261583 0.192187 -0.878379 47 1 0 1.774105 -0.774090 -1.021983 48 1 0 2.218293 0.717283 -1.840902 49 6 0 3.708943 -0.015375 -0.482725 50 6 0 4.661509 1.045155 -0.953956 51 1 0 4.319918 2.045037 -0.662364 52 1 0 5.673720 0.922150 -0.570676 53 1 0 4.716560 1.038904 -2.047465 54 6 0 4.035613 -1.093470 0.247167 55 1 0 3.250994 -1.808725 0.490312 56 6 0 5.379072 -1.453186 0.775178 57 1 0 5.355587 -1.584008 1.858361 58 1 0 6.150802 -0.729162 0.526251 59 17 0 5.922918 -3.042111 0.108793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3570959 0.1067429 0.0883076 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8848927208 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000072 -0.000012 0.000143 Rot= 1.000000 0.000031 0.000018 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98324267 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16144359D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029142 0.000026384 -0.000179577 2 6 0.000242134 -0.000065573 -0.000034478 3 6 0.000108515 -0.000093389 0.000199609 4 6 0.000329822 0.000039936 0.000036138 5 6 0.000018754 -0.000005531 -0.000012602 6 6 0.000005394 0.000018874 0.000054887 7 1 -0.000013159 -0.000001446 -0.000023541 8 1 0.000018474 0.000003559 0.000097559 9 1 -0.000244489 0.000054236 -0.000176277 10 1 0.000024563 0.000012524 0.000014066 11 1 0.000029642 -0.000002430 0.000085124 12 1 0.000000007 -0.000022822 -0.000019935 13 6 0.000405872 -0.000276854 -0.000038555 14 1 0.000045804 -0.000018776 -0.000054523 15 1 -0.000235776 -0.000177635 0.000032584 16 1 -0.000198070 0.000452394 0.000085944 17 6 0.000035181 0.000407625 -0.000215114 18 1 0.000006586 0.000084903 0.000049957 19 1 -0.000370568 -0.000342545 -0.000056064 20 1 0.000265343 -0.000075079 0.000272681 21 6 -0.000103658 -0.000104541 0.000173638 22 1 -0.000161560 0.000027288 -0.000120463 23 1 0.000033899 -0.000013245 0.000004451 24 1 0.000169033 0.000168951 -0.000059863 25 6 -0.000217108 0.000148897 -0.000237720 26 1 0.000112858 -0.000054253 0.000130487 27 1 -0.000004127 0.000000900 -0.000067963 28 6 0.000124325 -0.000440506 -0.000084148 29 1 -0.000022743 0.000069807 0.000126423 30 1 0.000069028 0.000105449 0.000092690 31 6 -0.000181323 -0.000322265 -0.000154626 32 1 -0.000057768 0.000035685 -0.000168059 33 6 -0.000196261 0.000796696 -0.000134088 34 6 0.000147568 -0.000434054 -0.000302586 35 1 -0.000403715 0.000137972 0.000234495 36 1 0.000070446 -0.000039071 0.000052749 37 1 0.000069257 0.000133992 -0.000083936 38 6 -0.000291932 -0.000157081 0.000293817 39 1 0.000010126 0.000007867 0.000068781 40 7 -0.000415512 0.000090440 0.000233889 41 1 0.000180650 -0.000068014 0.000101704 42 1 -0.000001494 0.000036896 -0.000019147 43 1 0.000232446 -0.000032586 -0.000226033 44 1 0.000021142 0.000005530 -0.000006669 45 1 0.000169394 0.000096391 0.000040386 46 6 0.000294306 0.000520884 -0.000039321 47 1 -0.000065884 -0.000405638 -0.000081846 48 1 0.000020830 -0.000097242 0.000159857 49 6 -0.000101315 -0.000950255 0.000385871 50 6 0.000058679 -0.000081902 0.000886026 51 1 0.000015041 0.000004630 0.000002218 52 1 -0.000105436 0.000002227 -0.000104502 53 1 0.000020173 0.000009538 -0.000439807 54 6 0.000132663 0.000915663 -0.000340824 55 1 0.000075877 0.000069595 -0.000048604 56 6 -0.000461208 -0.000684287 -0.000111738 57 1 0.000076960 -0.000094800 -0.000020064 58 1 0.000206372 0.000250644 -0.000073557 59 17 -0.000023199 0.000325447 -0.000179803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950255 RMS 0.000223871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt374 Step number 1 out of a maximum of 20 Point Number: 374 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13576 NET REACTION COORDINATE UP TO THIS POINT = 53.69196 # OF POINTS ALONG THE PATH = 374 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701028 0.053703 -0.290329 2 6 0 -2.443179 0.982626 -0.421362 3 6 0 -1.182946 0.501003 0.338768 4 6 0 -0.843099 -0.936096 -0.079708 5 6 0 -2.046334 -1.865170 0.124841 6 6 0 -3.263626 -1.379307 -0.646742 7 1 0 -2.180917 0.900108 -1.487141 8 1 0 -0.573878 -0.952456 -1.141753 9 1 0 0.017772 -1.304701 0.484227 10 1 0 -1.759419 -2.863854 -0.219436 11 1 0 -2.276527 -1.975305 1.189519 12 1 0 -3.034328 -1.414464 -1.721028 13 6 0 -4.744990 0.487503 -1.332303 14 1 0 -4.304918 0.595805 -2.329219 15 1 0 -5.522674 -0.278084 -1.395839 16 1 0 -5.239417 1.427463 -1.068884 17 6 0 -4.383759 0.086273 1.083728 18 1 0 -4.670384 1.101098 1.377270 19 1 0 -5.300527 -0.508057 1.029314 20 1 0 -3.778220 -0.337320 1.886404 21 6 0 -1.237658 0.612647 1.862305 22 1 0 -0.236202 0.560808 2.295995 23 1 0 -1.713306 1.527576 2.221551 24 1 0 -1.792240 -0.223365 2.283952 25 6 0 -2.732412 2.451126 -0.157483 26 1 0 -3.570090 2.814628 -0.754272 27 1 0 -2.980980 2.642155 0.889540 28 6 0 -1.496050 3.330233 -0.570190 29 1 0 -1.376552 3.239517 -1.652814 30 1 0 -1.671422 4.373105 -0.300012 31 6 0 0.097573 1.444576 -0.259160 32 1 0 -0.036283 1.312079 -1.336633 33 6 0 -0.354034 2.751489 0.139376 34 6 0 0.188823 3.453262 1.310415 35 1 0 -0.552411 4.097816 1.788687 36 1 0 0.682477 2.803665 2.031942 37 1 0 0.964201 4.129123 0.908859 38 6 0 1.503274 1.009574 0.184490 39 1 0 1.467494 0.434711 1.113998 40 7 0 -6.403190 -3.209964 -0.379981 41 1 0 -7.002789 -3.070321 -1.185610 42 1 0 -6.053928 -4.160403 -0.439359 43 1 0 -7.001404 -3.172836 0.437740 44 1 0 -4.118146 -2.048191 -0.490171 45 1 0 2.099724 1.899852 0.410947 46 6 0 2.262227 0.192336 -0.875260 47 1 0 1.776003 -0.775609 -1.021358 48 1 0 2.220384 0.718378 -1.836696 49 6 0 3.708964 -0.016465 -0.479476 50 6 0 4.662188 1.045707 -0.945480 51 1 0 4.311737 2.045863 -0.664786 52 1 0 5.670230 0.930285 -0.548666 53 1 0 4.731597 1.033210 -2.039751 54 6 0 4.036898 -1.093636 0.248138 55 1 0 3.252822 -1.809876 0.488693 56 6 0 5.379203 -1.457595 0.774553 57 1 0 5.355617 -1.594693 1.857066 58 1 0 6.151745 -0.731253 0.530681 59 17 0 5.922035 -3.041321 0.103121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571433 0.1067641 0.0883138 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0484469526 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000045 -0.000037 0.000238 Rot= 1.000000 0.000025 0.000028 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98325132 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16207414D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111550 -0.000063711 0.000010598 2 6 -0.000219714 0.000121834 -0.000015206 3 6 -0.000209832 0.000081817 -0.000185294 4 6 -0.000385963 -0.000005396 0.000008944 5 6 -0.000019581 0.000034714 0.000093945 6 6 -0.000104997 -0.000160675 0.000086743 7 1 0.000003457 -0.000003334 0.000005359 8 1 0.000006849 0.000025535 -0.000091932 9 1 0.000370398 -0.000048725 0.000184923 10 1 -0.000010584 -0.000000142 -0.000013554 11 1 0.000021819 0.000012453 -0.000066597 12 1 -0.000002223 0.000028041 0.000045049 13 6 -0.000367252 0.000185046 -0.000049636 14 1 0.000010746 -0.000054152 -0.000014753 15 1 0.000059065 0.000118649 -0.000002485 16 1 0.000290979 -0.000334991 -0.000036009 17 6 -0.000210625 -0.000165150 0.000329141 18 1 0.000042525 -0.000365021 -0.000099395 19 1 0.000580911 0.000345319 0.000097257 20 1 -0.000353307 0.000217060 -0.000400924 21 6 -0.000029776 0.000284703 -0.000164913 22 1 0.000151973 0.000005716 0.000102001 23 1 0.000036388 -0.000039937 -0.000013164 24 1 -0.000076222 -0.000167339 0.000046892 25 6 0.000257892 -0.000169582 -0.000001033 26 1 -0.000056433 0.000036641 -0.000107825 27 1 -0.000037048 -0.000017963 0.000073494 28 6 -0.000136967 0.000440488 -0.000030645 29 1 0.000048938 -0.000034329 -0.000170466 30 1 -0.000058304 -0.000105345 -0.000055724 31 6 0.000213235 0.000361156 0.000171086 32 1 0.000030435 -0.000070924 0.000141129 33 6 0.000202932 -0.000759659 0.000070047 34 6 -0.000196618 0.000488129 0.000002515 35 1 0.000152576 -0.000273881 -0.000041495 36 1 0.000043907 -0.000104895 -0.000048261 37 1 -0.000044157 0.000066271 0.000040059 38 6 0.000207102 0.000153286 -0.000157231 39 1 -0.000072509 -0.000061398 0.000035282 40 7 0.000267878 0.000008743 0.000196734 41 1 -0.000106643 -0.000047861 -0.000250482 42 1 0.000030330 -0.000003706 -0.000125213 43 1 -0.000198693 0.000069793 0.000269842 44 1 0.000122454 0.000113925 -0.000022115 45 1 -0.000168470 -0.000113100 -0.000075321 46 6 -0.000219021 -0.000502017 0.000119797 47 1 0.000110203 0.000377919 0.000019344 48 1 -0.000060125 0.000080942 -0.000134759 49 6 0.000092705 0.000894996 -0.000018937 50 6 0.000128387 0.000215558 -0.000244434 51 1 0.000092588 -0.000134685 -0.000032396 52 1 -0.000204699 0.000011143 -0.000163349 53 1 -0.000077619 0.000031470 0.000556461 54 6 -0.000205600 -0.000857417 0.000376813 55 1 -0.000157737 -0.000130432 0.000057839 56 6 0.000268699 0.000584626 0.000435149 57 1 -0.000075280 0.000171167 -0.000031037 58 1 -0.000171769 -0.000204056 0.000046143 59 17 0.000280848 -0.000567319 -0.000758003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894996 RMS 0.000224070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt375 Step number 1 out of a maximum of 20 Point Number: 375 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13932 NET REACTION COORDINATE UP TO THIS POINT = 53.83128 # OF POINTS ALONG THE PATH = 375 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701367 0.053468 -0.290921 2 6 0 -2.443974 0.982849 -0.422995 3 6 0 -1.184655 0.501752 0.338391 4 6 0 -0.844253 -0.935967 -0.078096 5 6 0 -2.047147 -1.865067 0.127340 6 6 0 -3.263936 -1.380039 -0.645498 7 1 0 -2.181182 0.899008 -1.488468 8 1 0 -0.574835 -0.953232 -1.140246 9 1 0 0.018274 -1.302594 0.486728 10 1 0 -1.760455 -2.864218 -0.215578 11 1 0 -2.278004 -1.973684 1.191912 12 1 0 -3.033758 -1.416000 -1.719507 13 6 0 -4.744942 0.486483 -1.333869 14 1 0 -4.304332 0.593041 -2.330691 15 1 0 -5.522891 -0.278362 -1.396797 16 1 0 -5.237467 1.426242 -1.071270 17 6 0 -4.384180 0.087919 1.082747 18 1 0 -4.670618 1.102600 1.374448 19 1 0 -5.300227 -0.505544 1.029308 20 1 0 -3.779675 -0.334441 1.885590 21 6 0 -1.239137 0.614656 1.861794 22 1 0 -0.237738 0.564000 2.296433 23 1 0 -1.715899 1.529096 2.220486 24 1 0 -1.793230 -0.222033 2.283649 25 6 0 -2.731913 2.451343 -0.160337 26 1 0 -3.569128 2.814871 -0.758295 27 1 0 -2.981385 2.642948 0.886538 28 6 0 -1.495253 3.330057 -0.573202 29 1 0 -1.374558 3.238316 -1.655959 30 1 0 -1.670914 4.372961 -0.304035 31 6 0 0.098852 1.445195 -0.259049 32 1 0 -0.034612 1.310492 -1.336033 33 6 0 -0.353816 2.750705 0.138239 34 6 0 0.187460 3.454415 1.309050 35 1 0 -0.554941 4.096173 1.787097 36 1 0 0.682410 2.805470 2.030203 37 1 0 0.960877 4.132078 0.907777 38 6 0 1.503946 1.010841 0.185466 39 1 0 1.466720 0.436008 1.115167 40 7 0 -6.402208 -3.210927 -0.376971 41 1 0 -7.003123 -3.072110 -1.182272 42 1 0 -6.053426 -4.161667 -0.436376 43 1 0 -6.999765 -3.173019 0.441714 44 1 0 -4.118264 -2.048351 -0.489122 45 1 0 2.099375 1.901239 0.412116 46 6 0 2.262800 0.193396 -0.873396 47 1 0 1.775352 -0.772819 -1.020402 48 1 0 2.222590 0.720298 -1.834858 49 6 0 3.709030 -0.015482 -0.474427 50 6 0 4.662793 1.047727 -0.937040 51 1 0 4.315135 2.046402 -0.650524 52 1 0 5.671266 0.928676 -0.544358 53 1 0 4.728854 1.040148 -2.030115 54 6 0 4.034715 -1.096860 0.249875 55 1 0 3.249815 -1.814445 0.486300 56 6 0 5.377021 -1.460190 0.777838 57 1 0 5.351400 -1.602693 1.859692 58 1 0 6.148592 -0.732552 0.538008 59 17 0 5.924806 -3.042274 0.096510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3570701 0.1067525 0.0882910 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9395904535 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000090 0.000032 0.000230 Rot= 1.000000 0.000021 0.000024 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98327461 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16341445D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055305 -0.000032297 -0.000188599 2 6 0.000145653 -0.000048818 0.000065496 3 6 0.000194318 -0.000116278 0.000040280 4 6 0.000355616 0.000032121 0.000171186 5 6 -0.000046412 0.000049207 0.000070025 6 6 0.000151019 0.000158482 0.000019232 7 1 0.000018318 -0.000005562 -0.000032130 8 1 -0.000020576 -0.000017074 -0.000002632 9 1 -0.000255976 0.000064100 -0.000162360 10 1 0.000049507 -0.000018383 -0.000012524 11 1 0.000025755 -0.000008852 0.000003428 12 1 0.000002486 0.000001378 0.000001927 13 6 0.000199456 -0.000340799 -0.000081452 14 1 0.000010616 -0.000024242 -0.000033175 15 1 -0.000116327 -0.000041052 0.000009765 16 1 -0.000119173 0.000331351 0.000070431 17 6 0.000023617 0.000068742 -0.000050522 18 1 -0.000050825 0.000053614 0.000038737 19 1 -0.000040425 -0.000068990 0.000008210 20 1 0.000036673 0.000005668 0.000037041 21 6 -0.000157830 0.000037957 0.000016058 22 1 0.000009703 -0.000001952 -0.000054211 23 1 0.000008510 0.000023073 0.000003405 24 1 0.000043956 0.000021601 0.000013948 25 6 -0.000163685 0.000194609 -0.000166886 26 1 0.000025566 -0.000010639 0.000051857 27 1 0.000001028 0.000019810 -0.000040107 28 6 0.000005856 -0.000154479 -0.000054526 29 1 0.000001446 -0.000003127 0.000067348 30 1 -0.000011567 -0.000022043 -0.000006351 31 6 -0.000014581 -0.000083371 -0.000068810 32 1 -0.000043985 -0.000007380 -0.000034376 33 6 -0.000107945 0.000230534 -0.000133717 34 6 0.000098806 -0.000189234 -0.000140952 35 1 -0.000271439 0.000103646 0.000230065 36 1 0.000069917 -0.000049551 0.000039300 37 1 0.000085021 0.000170274 -0.000046938 38 6 -0.000222697 -0.000106420 0.000162856 39 1 0.000042388 0.000002673 -0.000038711 40 7 -0.000098572 -0.000015362 0.000142536 41 1 0.000075431 -0.000054393 0.000030235 42 1 0.000004476 0.000071601 -0.000059732 43 1 0.000012216 0.000024591 -0.000022278 44 1 -0.000133895 -0.000085330 0.000046835 45 1 0.000005872 0.000045655 -0.000002389 46 6 0.000264541 0.000253879 0.000092116 47 1 0.000021705 -0.000182823 -0.000036130 48 1 -0.000005644 -0.000031548 0.000053038 49 6 -0.000138864 -0.000398456 0.000146269 50 6 -0.000182930 -0.000234961 0.000420436 51 1 -0.000074347 0.000283787 0.000098913 52 1 0.000216108 -0.000064646 0.000080597 53 1 -0.000019959 0.000041062 -0.000366531 54 6 -0.000039481 0.000063217 0.000019836 55 1 0.000190420 0.000175996 -0.000046558 56 6 -0.000179338 -0.000720397 -0.000059404 57 1 0.000044257 -0.000032664 -0.000172836 58 1 0.000118940 0.000094461 -0.000021122 59 17 -0.000098029 0.000548033 -0.000115445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720397 RMS 0.000138526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt376 Step number 1 out of a maximum of 20 Point Number: 376 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13901 NET REACTION COORDINATE UP TO THIS POINT = 53.97029 # OF POINTS ALONG THE PATH = 376 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700698 0.053401 -0.291885 2 6 0 -2.442957 0.982321 -0.423020 3 6 0 -1.183324 0.501636 0.339093 4 6 0 -0.843147 -0.935814 -0.077019 5 6 0 -2.046613 -1.864563 0.128498 6 6 0 -3.262994 -1.380198 -0.645333 7 1 0 -2.179341 0.898150 -1.488374 8 1 0 -0.574365 -0.953743 -1.139301 9 1 0 0.017404 -1.303450 0.487358 10 1 0 -1.759091 -2.864061 -0.213031 11 1 0 -2.278133 -1.972275 1.193057 12 1 0 -3.032294 -1.417219 -1.719229 13 6 0 -4.743946 0.484828 -1.335703 14 1 0 -4.303080 0.589709 -2.332639 15 1 0 -5.522195 -0.279894 -1.397866 16 1 0 -5.237765 1.426114 -1.075494 17 6 0 -4.384629 0.088746 1.081518 18 1 0 -4.674102 1.103757 1.371129 19 1 0 -5.299612 -0.506954 1.028409 20 1 0 -3.779863 -0.330705 1.885985 21 6 0 -1.240138 0.615663 1.862387 22 1 0 -0.239235 0.563584 2.297950 23 1 0 -1.715626 1.531854 2.218990 24 1 0 -1.796434 -0.219109 2.284936 25 6 0 -2.732500 2.451499 -0.162239 26 1 0 -3.569282 2.814020 -0.761193 27 1 0 -2.982225 2.644981 0.884034 28 6 0 -1.495336 3.328920 -0.575634 29 1 0 -1.373432 3.233709 -1.657897 30 1 0 -1.671730 4.372582 -0.310292 31 6 0 0.097979 1.444927 -0.258418 32 1 0 -0.034526 1.309484 -1.335461 33 6 0 -0.354351 2.751695 0.137308 34 6 0 0.186339 3.456164 1.308290 35 1 0 -0.558934 4.095152 1.788574 36 1 0 0.685559 2.809316 2.028058 37 1 0 0.955602 4.138851 0.906183 38 6 0 1.503115 1.011300 0.187062 39 1 0 1.466994 0.437325 1.117087 40 7 0 -6.402172 -3.210826 -0.374285 41 1 0 -7.004147 -3.071957 -1.178432 42 1 0 -6.053105 -4.161270 -0.434156 43 1 0 -6.998860 -3.172733 0.444887 44 1 0 -4.118019 -2.048796 -0.488162 45 1 0 2.097886 1.902790 0.412851 46 6 0 2.263497 0.193883 -0.871131 47 1 0 1.776381 -0.773286 -1.018642 48 1 0 2.223603 0.720591 -1.832484 49 6 0 3.709128 -0.016667 -0.473156 50 6 0 4.663573 1.048925 -0.930558 51 1 0 4.331609 2.044655 -0.612308 52 1 0 5.678079 0.911910 -0.558202 53 1 0 4.710493 1.067609 -2.025299 54 6 0 4.035410 -1.098561 0.248945 55 1 0 3.251019 -1.816295 0.483196 56 6 0 5.376623 -1.465047 0.776557 57 1 0 5.349357 -1.610797 1.857636 58 1 0 6.149242 -0.734889 0.542465 59 17 0 5.923836 -3.041079 0.093429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3570995 0.1067691 0.0882963 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0578445381 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000008 0.000026 0.000158 Rot= 1.000000 0.000001 0.000016 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98328279 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16392409D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025981 -0.000066526 0.000043774 2 6 -0.000182481 0.000118326 -0.000095695 3 6 -0.000394078 0.000213004 -0.000045011 4 6 -0.000577967 0.000013416 -0.000221293 5 6 0.000036126 0.000015077 0.000096567 6 6 -0.000223117 -0.000281619 0.000158884 7 1 -0.000021429 0.000001290 0.000011474 8 1 0.000049890 0.000020607 0.000005369 9 1 0.000549985 -0.000124982 0.000287634 10 1 -0.000039321 0.000028720 -0.000034193 11 1 0.000041456 0.000007590 -0.000012835 12 1 -0.000037750 0.000011466 0.000028800 13 6 -0.000212628 0.000416077 -0.000048179 14 1 0.000018203 -0.000026292 -0.000012780 15 1 -0.000041208 -0.000040039 0.000040478 16 1 0.000325419 -0.000387067 -0.000044936 17 6 -0.000169862 0.000194920 0.000028142 18 1 0.000086696 -0.000259511 -0.000057289 19 1 0.000131286 0.000028931 0.000012701 20 1 -0.000054823 0.000063596 -0.000097839 21 6 0.000021105 0.000235222 -0.000009761 22 1 0.000011350 0.000037286 0.000023074 23 1 0.000090343 -0.000116751 -0.000001319 24 1 0.000038199 -0.000028420 -0.000048977 25 6 0.000266591 -0.000251013 -0.000142985 26 1 0.000006926 -0.000025815 -0.000020569 27 1 -0.000056023 -0.000029320 0.000087201 28 6 -0.000045606 0.000158743 -0.000268819 29 1 -0.000030417 0.000052051 0.000003006 30 1 0.000033707 0.000054184 0.000085205 31 6 0.000234887 -0.000034189 0.000126333 32 1 -0.000026452 0.000018183 -0.000012123 33 6 0.000061323 -0.000157366 0.000203970 34 6 -0.000387404 0.000588862 -0.000214992 35 1 0.000267405 -0.000384514 -0.000136928 36 1 0.000060727 -0.000161749 0.000079559 37 1 -0.000114016 -0.000026417 0.000044880 38 6 0.000247355 0.000207546 0.000021477 39 1 -0.000081064 -0.000058451 0.000069127 40 7 -0.000012461 0.000120500 0.000259135 41 1 -0.000020383 -0.000039935 -0.000209316 42 1 0.000017499 -0.000040807 -0.000054131 43 1 0.000009380 -0.000012914 0.000095999 44 1 0.000285027 0.000213616 -0.000085118 45 1 -0.000083170 -0.000165645 -0.000036676 46 6 -0.000293493 -0.000332941 -0.000018613 47 1 0.000104140 0.000290960 0.000026355 48 1 -0.000038477 0.000018912 -0.000050013 49 6 0.000389867 0.000676378 -0.000123111 50 6 -0.000034413 0.000313054 0.000534715 51 1 0.000010715 -0.000331871 -0.000248961 52 1 -0.000098919 -0.000075902 -0.000152513 53 1 -0.000104569 -0.000059587 0.000270841 54 6 -0.000068204 -0.000307602 0.000081452 55 1 -0.000229186 -0.000188688 0.000068291 56 6 0.000366520 0.001042126 0.000385326 57 1 -0.000090398 0.000111958 0.000123952 58 1 -0.000420383 -0.000372252 0.000054190 59 17 0.000401594 -0.000884417 -0.000852939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042126 RMS 0.000223802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt377 Step number 1 out of a maximum of 20 Point Number: 377 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14595 NET REACTION COORDINATE UP TO THIS POINT = 54.11624 # OF POINTS ALONG THE PATH = 377 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701718 0.053454 -0.292554 2 6 0 -2.443949 0.982746 -0.425089 3 6 0 -1.185461 0.502910 0.338448 4 6 0 -0.844638 -0.935624 -0.075479 5 6 0 -2.047610 -1.864461 0.130374 6 6 0 -3.263715 -1.380461 -0.644219 7 1 0 -2.180392 0.897040 -1.490209 8 1 0 -0.574469 -0.954949 -1.137303 9 1 0 0.017778 -1.300932 0.490800 10 1 0 -1.760649 -2.863973 -0.211191 11 1 0 -2.279403 -1.971733 1.194839 12 1 0 -3.032783 -1.418192 -1.718021 13 6 0 -4.744168 0.485045 -1.336824 14 1 0 -4.303433 0.589067 -2.333870 15 1 0 -5.522863 -0.279599 -1.397954 16 1 0 -5.235846 1.425765 -1.076195 17 6 0 -4.386089 0.090405 1.080322 18 1 0 -4.677124 1.105132 1.368092 19 1 0 -5.299840 -0.507807 1.027845 20 1 0 -3.780532 -0.326246 1.885892 21 6 0 -1.240300 0.618334 1.861474 22 1 0 -0.239406 0.564430 2.296085 23 1 0 -1.713975 1.534697 2.219052 24 1 0 -1.797586 -0.215737 2.283958 25 6 0 -2.732031 2.451599 -0.164744 26 1 0 -3.568920 2.814207 -0.763209 27 1 0 -2.982517 2.644264 0.881825 28 6 0 -1.494930 3.329952 -0.577267 29 1 0 -1.373891 3.237977 -1.659547 30 1 0 -1.670333 4.373144 -0.308241 31 6 0 0.099164 1.444912 -0.258502 32 1 0 -0.032743 1.309485 -1.335802 33 6 0 -0.354292 2.751665 0.136122 34 6 0 0.183993 3.456642 1.307243 35 1 0 -0.562966 4.089403 1.789417 36 1 0 0.687205 2.811246 2.026099 37 1 0 0.948068 4.144020 0.905300 38 6 0 1.503813 1.011917 0.188960 39 1 0 1.466390 0.439157 1.119698 40 7 0 -6.400700 -3.212815 -0.372175 41 1 0 -7.001504 -3.071974 -1.177007 42 1 0 -6.051974 -4.163535 -0.433398 43 1 0 -6.997791 -3.176710 0.446587 44 1 0 -4.118180 -2.048669 -0.487404 45 1 0 2.098603 1.903099 0.414013 46 6 0 2.263767 0.193691 -0.868316 47 1 0 1.776731 -0.772799 -1.014974 48 1 0 2.224072 0.719782 -1.830002 49 6 0 3.709626 -0.016318 -0.469268 50 6 0 4.663767 1.048186 -0.925413 51 1 0 4.344611 2.041808 -0.590265 52 1 0 5.682814 0.897628 -0.572144 53 1 0 4.693567 1.081369 -2.020090 54 6 0 4.034594 -1.099773 0.251788 55 1 0 3.249577 -1.818004 0.484411 56 6 0 5.375952 -1.465554 0.779690 57 1 0 5.348075 -1.615815 1.860596 58 1 0 6.146651 -0.735864 0.546349 59 17 0 5.926791 -3.042455 0.087890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3570168 0.1067411 0.0882636 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8945479942 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000082 0.000012 0.000188 Rot= 1.000000 -0.000004 0.000014 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98329604 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16609193D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246900 0.000122338 -0.000080617 2 6 0.000106425 -0.000060242 0.000161145 3 6 0.000366283 -0.000150035 -0.000107799 4 6 0.000450726 0.000045022 0.000332053 5 6 -0.000056525 0.000089543 0.000069109 6 6 0.000053221 0.000048595 -0.000008214 7 1 0.000051350 0.000004739 -0.000028592 8 1 0.000013598 0.000032213 -0.000056310 9 1 -0.000383233 0.000072484 -0.000238553 10 1 0.000049056 -0.000037322 -0.000001315 11 1 0.000021340 -0.000003819 0.000029859 12 1 0.000018049 0.000000162 0.000012718 13 6 -0.000003841 -0.000510081 -0.000135798 14 1 0.000021293 -0.000040104 -0.000013638 15 1 -0.000012741 0.000118554 -0.000025227 16 1 -0.000154150 0.000326451 0.000046645 17 6 -0.000120516 -0.000168311 0.000156758 18 1 -0.000028295 -0.000074396 -0.000035794 19 1 0.000268105 0.000194481 0.000062771 20 1 -0.000132988 0.000066520 -0.000177585 21 6 -0.000367372 -0.000056669 -0.000040282 22 1 0.000164456 0.000023666 0.000051954 23 1 -0.000021603 0.000077276 -0.000003508 24 1 0.000020117 -0.000054064 0.000079635 25 6 -0.000094190 0.000146142 0.000094448 26 1 -0.000065542 0.000077184 -0.000101528 27 1 0.000041057 0.000004324 -0.000094928 28 6 -0.000108778 0.000074627 0.000271909 29 1 0.000104765 -0.000053867 -0.000178567 30 1 -0.000079778 -0.000122608 -0.000100705 31 6 -0.000219748 0.000417595 -0.000119442 32 1 0.000020070 -0.000073863 0.000096832 33 6 -0.000055413 -0.000402222 -0.000184167 34 6 0.000343551 -0.000393850 0.000058956 35 1 -0.000518021 0.000331072 0.000275680 36 1 0.000000802 -0.000007917 -0.000154213 37 1 0.000231440 0.000249817 -0.000069964 38 6 -0.000186356 0.000042866 -0.000065400 39 1 -0.000020466 -0.000101576 0.000031597 40 7 0.000157427 -0.000117371 0.000100791 41 1 -0.000007164 -0.000070527 -0.000064900 42 1 -0.000012195 0.000141926 -0.000109979 43 1 -0.000145851 0.000074841 0.000161574 44 1 -0.000085413 -0.000053119 0.000037793 45 1 -0.000032894 0.000071973 0.000017683 46 6 0.000211605 0.000088684 0.000189968 47 1 -0.000054924 -0.000157696 -0.000037430 48 1 -0.000018728 0.000020890 -0.000042117 49 6 -0.000316344 -0.000275864 0.000012118 50 6 0.000272113 0.000298680 0.000073477 51 1 -0.000080693 0.000060656 0.000041404 52 1 0.000074762 0.000044183 0.000028802 53 1 -0.000011750 -0.000101487 0.000037908 54 6 0.000015693 -0.000232385 0.000036298 55 1 0.000035375 0.000033349 0.000018750 56 6 -0.000386844 -0.001081486 0.000034698 57 1 0.000093483 0.000010969 -0.000295623 58 1 0.000473365 0.000376211 -0.000014715 59 17 -0.000144070 0.000612851 -0.000036422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081486 RMS 0.000187508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt378 Step number 1 out of a maximum of 20 Point Number: 378 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13715 NET REACTION COORDINATE UP TO THIS POINT = 54.25339 # OF POINTS ALONG THE PATH = 378 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700425 0.053681 -0.293450 2 6 0 -2.442989 0.982518 -0.424719 3 6 0 -1.184315 0.503025 0.339661 4 6 0 -0.843137 -0.935132 -0.073427 5 6 0 -2.046821 -1.863552 0.132618 6 6 0 -3.262602 -1.380915 -0.643208 7 1 0 -2.177739 0.896234 -1.489602 8 1 0 -0.572586 -0.954720 -1.135204 9 1 0 0.016812 -1.301720 0.492832 10 1 0 -1.759268 -2.863682 -0.207063 11 1 0 -2.278850 -1.969397 1.197333 12 1 0 -3.030758 -1.419933 -1.716731 13 6 0 -4.743412 0.482647 -1.339261 14 1 0 -4.302087 0.583816 -2.336307 15 1 0 -5.522556 -0.281042 -1.399256 16 1 0 -5.235532 1.425140 -1.081857 17 6 0 -4.386317 0.091554 1.079055 18 1 0 -4.678474 1.106204 1.364619 19 1 0 -5.299083 -0.506149 1.027165 20 1 0 -3.781698 -0.323476 1.885061 21 6 0 -1.243212 0.619163 1.862871 22 1 0 -0.242589 0.566331 2.299816 23 1 0 -1.717367 1.536389 2.218195 24 1 0 -1.800777 -0.214481 2.285823 25 6 0 -2.732956 2.452022 -0.167064 26 1 0 -3.568790 2.813493 -0.768731 27 1 0 -2.984644 2.647018 0.878532 28 6 0 -1.495438 3.329508 -0.579393 29 1 0 -1.371540 3.235036 -1.661977 30 1 0 -1.672188 4.372935 -0.313676 31 6 0 0.097836 1.446053 -0.258659 32 1 0 -0.033661 1.308001 -1.335230 33 6 0 -0.355404 2.751796 0.135293 34 6 0 0.183249 3.458393 1.306239 35 1 0 -0.567028 4.090645 1.788830 36 1 0 0.688678 2.813116 2.022879 37 1 0 0.945947 4.148856 0.903908 38 6 0 1.502573 1.013239 0.189006 39 1 0 1.465408 0.440511 1.120228 40 7 0 -6.400057 -3.212603 -0.369743 41 1 0 -7.002423 -3.072731 -1.173743 42 1 0 -6.051751 -4.163248 -0.431011 43 1 0 -6.996180 -3.174984 0.450398 44 1 0 -4.117510 -2.048680 -0.486097 45 1 0 2.096321 1.905352 0.413503 46 6 0 2.264390 0.194537 -0.867275 47 1 0 1.776959 -0.771977 -1.015023 48 1 0 2.225712 0.721158 -1.828836 49 6 0 3.709496 -0.017490 -0.467442 50 6 0 4.665083 1.050842 -0.917137 51 1 0 4.354344 2.041604 -0.561050 52 1 0 5.687721 0.888909 -0.576978 53 1 0 4.682551 1.100058 -2.011683 54 6 0 4.034029 -1.103999 0.249773 55 1 0 3.249088 -1.823762 0.478422 56 6 0 5.374894 -1.471445 0.778972 57 1 0 5.344901 -1.624655 1.858467 58 1 0 6.147401 -0.737988 0.553348 59 17 0 5.927202 -3.041802 0.084230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3569882 0.1067487 0.0882601 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9023471931 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000045 0.000036 0.000161 Rot= 1.000000 0.000011 0.000022 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98329934 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16573289D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375888 -0.000246684 0.000010359 2 6 -0.000086325 0.000004061 -0.000301816 3 6 -0.000473837 0.000218505 0.000101671 4 6 -0.000504964 0.000048080 -0.000197758 5 6 0.000018920 -0.000048926 0.000109687 6 6 0.000098812 0.000126511 0.000041863 7 1 -0.000065228 0.000028701 0.000044039 8 1 -0.000002091 -0.000016485 -0.000017543 9 1 0.000475127 -0.000068004 0.000254255 10 1 0.000006770 0.000034867 -0.000009585 11 1 0.000016068 0.000005094 -0.000076038 12 1 -0.000001467 -0.000007186 -0.000015395 13 6 0.000212364 0.000330019 0.000072452 14 1 0.000035327 -0.000006956 -0.000050798 15 1 -0.000096860 -0.000151389 0.000066605 16 1 0.000174179 -0.000184814 -0.000030913 17 6 0.000196342 0.000279137 -0.000336070 18 1 -0.000013752 0.000162685 0.000084577 19 1 -0.000310172 -0.000266178 -0.000075029 20 1 0.000169440 -0.000086194 0.000218693 21 6 0.000435519 0.000245917 0.000000982 22 1 -0.000156635 0.000039243 -0.000072422 23 1 -0.000004942 -0.000063167 -0.000025295 24 1 0.000013762 -0.000034206 -0.000060016 25 6 0.000057447 -0.000043734 -0.000350602 26 1 0.000170056 -0.000134975 0.000193918 27 1 -0.000069313 -0.000009882 0.000032049 28 6 0.000019464 -0.000164025 -0.000416221 29 1 -0.000112645 0.000022531 0.000312638 30 1 0.000047169 0.000102232 0.000073364 31 6 0.000458777 -0.000676000 0.000225123 32 1 -0.000104775 0.000049650 -0.000161507 33 6 -0.000022594 0.000769747 0.000166162 34 6 -0.000472408 0.000645129 -0.000302178 35 1 0.000549432 -0.000550562 -0.000168941 36 1 0.000029705 -0.000040649 0.000258075 37 1 -0.000309599 -0.000222787 0.000109333 38 6 0.000176813 -0.000030415 0.000207440 39 1 -0.000054371 0.000086538 -0.000138239 40 7 -0.000281901 0.000135617 0.000340672 41 1 0.000048815 -0.000036952 0.000019546 42 1 0.000035137 -0.000043260 -0.000014433 43 1 0.000190654 -0.000027322 -0.000257386 44 1 0.000013531 -0.000030681 0.000034639 45 1 0.000035019 -0.000060245 0.000042736 46 6 -0.000202852 0.000001725 0.000056517 47 1 -0.000012590 0.000052747 0.000004413 48 1 0.000014842 -0.000039537 -0.000013997 49 6 0.000365253 0.000215733 0.000186016 50 6 -0.000128413 0.000283751 0.000672961 51 1 0.000207068 -0.000834197 -0.000416726 52 1 -0.000462034 0.000125376 -0.000152619 53 1 0.000071408 0.000052276 0.000265232 54 6 0.000036816 0.000178625 -0.000118196 55 1 0.000080894 0.000077926 -0.000031335 56 6 0.000322416 0.000955108 -0.000191276 57 1 -0.000128102 -0.000083928 0.000399904 58 1 -0.000649232 -0.000502315 0.000003410 59 17 0.000319642 -0.000565871 -0.000606993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955108 RMS 0.000250232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt379 Step number 1 out of a maximum of 20 Point Number: 379 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13973 NET REACTION COORDINATE UP TO THIS POINT = 54.39312 # OF POINTS ALONG THE PATH = 379 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.701086 0.052537 -0.294642 2 6 0 -2.443478 0.982404 -0.426815 3 6 0 -1.185617 0.504142 0.339390 4 6 0 -0.843658 -0.934689 -0.071566 5 6 0 -2.046694 -1.863565 0.135018 6 6 0 -3.261859 -1.381710 -0.642292 7 1 0 -2.178067 0.894875 -1.491440 8 1 0 -0.572583 -0.955925 -1.133290 9 1 0 0.018088 -1.298802 0.496216 10 1 0 -1.758508 -2.863866 -0.203559 11 1 0 -2.279604 -1.968247 1.199488 12 1 0 -3.029332 -1.422023 -1.715618 13 6 0 -4.742208 0.480860 -1.341614 14 1 0 -4.300450 0.579837 -2.338709 15 1 0 -5.521917 -0.282889 -1.400404 16 1 0 -5.233026 1.423663 -1.086092 17 6 0 -4.387511 0.092880 1.077191 18 1 0 -4.683559 1.108031 1.359630 19 1 0 -5.298814 -0.509164 1.026090 20 1 0 -3.781523 -0.317394 1.885633 21 6 0 -1.242783 0.622682 1.862146 22 1 0 -0.242670 0.571920 2.298789 23 1 0 -1.718984 1.539076 2.216483 24 1 0 -1.799074 -0.211374 2.285867 25 6 0 -2.732495 2.451805 -0.170088 26 1 0 -3.568107 2.812683 -0.771224 27 1 0 -2.985217 2.647090 0.875352 28 6 0 -1.494972 3.328829 -0.582449 29 1 0 -1.370822 3.232024 -1.664179 30 1 0 -1.672279 4.372815 -0.318902 31 6 0 0.098843 1.445576 -0.257101 32 1 0 -0.032191 1.307848 -1.334204 33 6 0 -0.355207 2.753242 0.134416 34 6 0 0.180602 3.460342 1.305518 35 1 0 -0.569244 4.089412 1.787913 36 1 0 0.686420 2.817375 2.024479 37 1 0 0.940976 4.151619 0.903643 38 6 0 1.502631 1.013232 0.192412 39 1 0 1.463504 0.440284 1.123050 40 7 0 -6.399633 -3.212703 -0.366435 41 1 0 -7.003029 -3.073966 -1.169561 42 1 0 -6.050855 -4.163274 -0.427427 43 1 0 -6.994464 -3.174453 0.454065 44 1 0 -4.116822 -2.049693 -0.484808 45 1 0 2.096038 1.905219 0.418518 46 6 0 2.264745 0.195575 -0.863860 47 1 0 1.777631 -0.770777 -1.012824 48 1 0 2.227225 0.723013 -1.824886 49 6 0 3.709507 -0.016538 -0.463034 50 6 0 4.664619 1.051498 -0.908863 51 1 0 4.354392 2.040565 -0.554880 52 1 0 5.685933 0.889529 -0.567565 53 1 0 4.684780 1.102389 -2.002892 54 6 0 4.033685 -1.105044 0.250898 55 1 0 3.248944 -1.824901 0.476781 56 6 0 5.373508 -1.474238 0.779955 57 1 0 5.341294 -1.635131 1.859547 58 1 0 6.144633 -0.741556 0.557362 59 17 0 5.928620 -3.042853 0.077659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3569436 0.1067506 0.0882474 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9526706334 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000049 -0.000009 0.000241 Rot= 1.000000 0.000029 0.000024 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98332069 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16720112D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264747 0.000347894 0.000011641 2 6 0.000080250 -0.000201796 0.000086028 3 6 0.000189728 0.000047809 -0.000046335 4 6 0.000300459 -0.000052184 0.000215095 5 6 0.000064735 0.000062897 0.000070306 6 6 -0.000123918 -0.000200800 0.000063663 7 1 0.000019125 0.000004292 0.000023668 8 1 -0.000001830 0.000029340 0.000047876 9 1 -0.000296811 0.000054558 -0.000205288 10 1 -0.000015094 0.000027510 -0.000005292 11 1 0.000002242 -0.000005577 0.000031851 12 1 -0.000004867 0.000001298 -0.000003743 13 6 -0.000018625 -0.000344561 -0.000163234 14 1 0.000048536 -0.000034792 -0.000019717 15 1 -0.000008780 0.000083037 0.000008094 16 1 -0.000091502 0.000199044 0.000067301 17 6 -0.000247993 0.000005064 0.000134034 18 1 0.000080293 -0.000270085 -0.000078587 19 1 0.000260998 0.000180429 0.000059328 20 1 -0.000122568 0.000062241 -0.000163885 21 6 -0.000442459 -0.000002173 -0.000037255 22 1 0.000213053 0.000023335 0.000027855 23 1 0.000004003 0.000035789 0.000013452 24 1 -0.000002424 -0.000076964 0.000081762 25 6 -0.000079077 -0.000080731 0.000071034 26 1 -0.000114635 0.000093624 -0.000126365 27 1 0.000033156 -0.000009694 -0.000018671 28 6 0.000027006 0.000010759 -0.000100597 29 1 0.000012322 0.000049360 -0.000071796 30 1 0.000025290 0.000044834 0.000053812 31 6 -0.000305893 0.000451722 -0.000261715 32 1 0.000074277 -0.000012980 0.000071115 33 6 -0.000082618 -0.000551454 -0.000043231 34 6 0.000250160 -0.000400236 -0.000056645 35 1 -0.000575619 0.000409913 0.000269620 36 1 0.000041639 -0.000082773 -0.000134434 37 1 0.000289027 0.000295303 -0.000090493 38 6 0.000001279 0.000109706 0.000095744 39 1 0.000042925 -0.000068684 0.000000336 40 7 0.000052999 0.000031271 0.000163298 41 1 -0.000057020 0.000008127 -0.000159826 42 1 0.000009397 0.000024961 0.000016856 43 1 -0.000014228 -0.000035692 0.000071063 44 1 0.000116771 0.000030033 -0.000028629 45 1 0.000003117 -0.000075086 0.000019636 46 6 0.000055792 -0.000013731 0.000142878 47 1 -0.000062006 -0.000000052 -0.000006653 48 1 -0.000028980 0.000002754 -0.000073878 49 6 -0.000117914 -0.000249473 0.000219547 50 6 0.000380020 -0.000175241 -0.000143985 51 1 -0.000280940 0.000474961 0.000238167 52 1 0.000104982 0.000038215 0.000067515 53 1 0.000073717 -0.000066382 -0.000076550 54 6 0.000082314 0.000071826 -0.000071230 55 1 -0.000248708 -0.000216936 0.000044024 56 6 -0.000370566 -0.000737777 0.000572229 57 1 0.000060483 0.000223330 -0.000458446 58 1 0.000398210 0.000426899 -0.000013702 59 17 0.000052021 0.000003718 -0.000398649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737777 RMS 0.000183532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt380 Step number 1 out of a maximum of 20 Point Number: 380 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13742 NET REACTION COORDINATE UP TO THIS POINT = 54.53055 # OF POINTS ALONG THE PATH = 380 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700251 0.053413 -0.295358 2 6 0 -2.442844 0.981898 -0.427242 3 6 0 -1.185488 0.504313 0.340170 4 6 0 -0.843243 -0.934496 -0.069722 5 6 0 -2.046763 -1.862830 0.137036 6 6 0 -3.261707 -1.382116 -0.641333 7 1 0 -2.176427 0.893286 -1.491578 8 1 0 -0.571741 -0.956249 -1.131120 9 1 0 0.016689 -1.299128 0.498335 10 1 0 -1.758774 -2.863616 -0.200049 11 1 0 -2.280381 -1.966378 1.201635 12 1 0 -3.028514 -1.423696 -1.714495 13 6 0 -4.741393 0.479658 -1.343766 14 1 0 -4.298446 0.576043 -2.340623 15 1 0 -5.521402 -0.283500 -1.401617 16 1 0 -5.232410 1.423591 -1.090526 17 6 0 -4.388328 0.094487 1.075997 18 1 0 -4.685160 1.109361 1.355791 19 1 0 -5.298473 -0.507840 1.025589 20 1 0 -3.782560 -0.313247 1.885194 21 6 0 -1.245139 0.623887 1.862859 22 1 0 -0.244496 0.577847 2.299980 23 1 0 -1.724724 1.539161 2.215827 24 1 0 -1.797959 -0.211941 2.287616 25 6 0 -2.733213 2.451700 -0.172477 26 1 0 -3.567949 2.812058 -0.776319 27 1 0 -2.987071 2.648207 0.872351 28 6 0 -1.495036 3.328827 -0.584360 29 1 0 -1.370463 3.233222 -1.666254 30 1 0 -1.671325 4.372939 -0.319901 31 6 0 0.098939 1.446953 -0.257655 32 1 0 -0.030612 1.307209 -1.334383 33 6 0 -0.356112 2.752194 0.133502 34 6 0 0.178709 3.461877 1.304585 35 1 0 -0.572525 4.096384 1.783113 36 1 0 0.680666 2.818364 2.025695 37 1 0 0.943256 4.150164 0.901851 38 6 0 1.502498 1.013535 0.193677 39 1 0 1.462327 0.438665 1.123378 40 7 0 -6.398984 -3.212936 -0.363381 41 1 0 -7.004194 -3.076935 -1.166048 42 1 0 -6.048368 -4.163000 -0.422284 43 1 0 -6.992765 -3.174184 0.458280 44 1 0 -4.116272 -2.050184 -0.483983 45 1 0 2.096794 1.904082 0.422441 46 6 0 2.265582 0.196678 -0.862793 47 1 0 1.777554 -0.768540 -1.014004 48 1 0 2.229666 0.726166 -1.822948 49 6 0 3.709624 -0.017327 -0.460496 50 6 0 4.665934 1.053835 -0.901246 51 1 0 4.338794 2.044345 -0.560363 52 1 0 5.681753 0.905089 -0.537827 53 1 0 4.706599 1.093319 -1.994766 54 6 0 4.032357 -1.108546 0.249947 55 1 0 3.246536 -1.831125 0.470162 56 6 0 5.371818 -1.478762 0.780735 57 1 0 5.338592 -1.641500 1.857975 58 1 0 6.143554 -0.741935 0.563998 59 17 0 5.930206 -3.042847 0.072913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3569053 0.1067448 0.0882343 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8642153109 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000054 0.000055 0.000216 Rot= 1.000000 0.000030 0.000028 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98333275 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16812161D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381469 -0.000495019 0.000008366 2 6 0.000010284 0.000116748 -0.000148393 3 6 -0.000263227 0.000184599 -0.000025401 4 6 -0.000268702 0.000063865 -0.000043179 5 6 -0.000067025 0.000007497 0.000148122 6 6 0.000153358 0.000138954 0.000030799 7 1 -0.000007777 0.000042194 0.000031318 8 1 0.000020684 -0.000005545 -0.000065393 9 1 0.000321242 -0.000076388 0.000155401 10 1 0.000045923 -0.000007216 -0.000028576 11 1 0.000038220 0.000015529 -0.000065790 12 1 0.000006626 0.000028609 -0.000001538 13 6 0.000169978 0.000122097 -0.000023374 14 1 -0.000020318 0.000024741 -0.000028326 15 1 -0.000053307 -0.000077044 0.000050103 16 1 0.000096356 -0.000074505 -0.000031699 17 6 0.000265648 0.000187026 -0.000267243 18 1 -0.000064918 0.000167448 0.000106576 19 1 -0.000147396 -0.000143752 -0.000049478 20 1 0.000066465 -0.000076719 0.000095144 21 6 0.000178923 0.000205031 0.000022784 22 1 -0.000063859 -0.000000067 -0.000008791 23 1 0.000014031 -0.000037329 -0.000020348 24 1 -0.000027208 -0.000079316 -0.000006103 25 6 0.000016621 0.000150922 -0.000390046 26 1 0.000152579 -0.000121254 0.000209220 27 1 -0.000036227 0.000002819 0.000003671 28 6 -0.000044162 -0.000109399 0.000004175 29 1 0.000013552 -0.000034201 0.000017659 30 1 -0.000031066 -0.000089515 0.000005943 31 6 0.000506856 -0.000874601 0.000109349 32 1 -0.000111635 0.000020263 -0.000059506 33 6 -0.000201353 0.001154897 0.000219127 34 6 -0.000430705 0.000532389 -0.000165303 35 1 0.000605392 -0.000633035 -0.000294352 36 1 0.000048929 0.000075561 0.000050414 37 1 -0.000285160 -0.000252606 0.000222482 38 6 -0.000019738 -0.000097677 0.000190321 39 1 -0.000056155 0.000029425 -0.000121658 40 7 -0.000256301 0.000075009 0.000262165 41 1 0.000137923 -0.000090165 0.000078961 42 1 -0.000025172 0.000048420 -0.000069880 43 1 0.000133702 -0.000009979 -0.000178510 44 1 -0.000050961 0.000027311 0.000065459 45 1 -0.000063485 0.000091961 -0.000001766 46 6 0.000082043 0.000281224 -0.000060572 47 1 -0.000116388 -0.000183131 -0.000044941 48 1 0.000002615 -0.000063991 -0.000035812 49 6 0.000237954 0.000136663 0.000052018 50 6 -0.000518164 0.000442898 0.001230385 51 1 0.000241390 -0.000625164 -0.000472515 52 1 0.000017672 -0.000051495 -0.000027264 53 1 -0.000061985 0.000063046 -0.000272891 54 6 -0.000213363 -0.000426854 0.000094786 55 1 0.000461244 0.000440861 -0.000041135 56 6 0.000421653 0.000732458 -0.000856094 57 1 -0.000143353 -0.000266726 0.000846846 58 1 -0.000568970 -0.000533473 -0.000032844 59 17 0.000131688 -0.000074301 -0.000372875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230385 RMS 0.000266109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt381 Step number 1 out of a maximum of 20 Point Number: 381 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14410 NET REACTION COORDINATE UP TO THIS POINT = 54.67465 # OF POINTS ALONG THE PATH = 381 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700469 0.051975 -0.295860 2 6 0 -2.442839 0.982395 -0.427789 3 6 0 -1.185891 0.505318 0.340301 4 6 0 -0.843049 -0.934102 -0.068657 5 6 0 -2.045954 -1.862934 0.138108 6 6 0 -3.260519 -1.382600 -0.640875 7 1 0 -2.176038 0.893117 -1.491900 8 1 0 -0.571094 -0.956101 -1.130067 9 1 0 0.018438 -1.297488 0.499851 10 1 0 -1.757156 -2.863642 -0.198754 11 1 0 -2.279897 -1.966024 1.202458 12 1 0 -3.026736 -1.423747 -1.713829 13 6 0 -4.740690 0.478080 -1.344921 14 1 0 -4.298039 0.573615 -2.341984 15 1 0 -5.520958 -0.285052 -1.401977 16 1 0 -5.230961 1.422238 -1.092877 17 6 0 -4.387773 0.094901 1.075197 18 1 0 -4.685627 1.110089 1.354799 19 1 0 -5.297909 -0.508225 1.024983 20 1 0 -3.782222 -0.312479 1.884807 21 6 0 -1.246572 0.624900 1.863335 22 1 0 -0.246069 0.582441 2.301704 23 1 0 -1.729741 1.538660 2.215417 24 1 0 -1.797196 -0.212986 2.288186 25 6 0 -2.732860 2.452141 -0.173990 26 1 0 -3.567660 2.811695 -0.776735 27 1 0 -2.987183 2.649106 0.870719 28 6 0 -1.494878 3.329231 -0.585599 29 1 0 -1.369034 3.232065 -1.667545 30 1 0 -1.672846 4.373067 -0.322386 31 6 0 0.097906 1.445482 -0.256287 32 1 0 -0.031708 1.306722 -1.333233 33 6 0 -0.356003 2.754821 0.133109 34 6 0 0.179554 3.461922 1.303852 35 1 0 -0.568417 4.096881 1.780114 36 1 0 0.678466 2.817348 2.025075 37 1 0 0.947822 4.145717 0.905290 38 6 0 1.501546 1.013069 0.194380 39 1 0 1.461284 0.436376 1.122653 40 7 0 -6.398890 -3.212995 -0.361822 41 1 0 -7.004516 -3.079620 -1.163887 42 1 0 -6.047137 -4.162584 -0.419096 43 1 0 -6.991877 -3.173831 0.459983 44 1 0 -4.115534 -2.049660 -0.483609 45 1 0 2.093616 1.904937 0.424753 46 6 0 2.266183 0.198301 -0.863333 47 1 0 1.777558 -0.767070 -1.017684 48 1 0 2.232080 0.729577 -1.822669 49 6 0 3.709274 -0.016527 -0.458106 50 6 0 4.665577 1.054449 -0.896196 51 1 0 4.321795 2.047214 -0.587336 52 1 0 5.674033 0.923577 -0.504570 53 1 0 4.733441 1.073293 -1.990446 54 6 0 4.032338 -1.109212 0.250329 55 1 0 3.248024 -1.829690 0.471064 56 6 0 5.371488 -1.479995 0.780767 57 1 0 5.334626 -1.649988 1.860362 58 1 0 6.142895 -0.745600 0.565339 59 17 0 5.929769 -3.043296 0.069845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3568419 0.1067613 0.0882381 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9202643288 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000048 -0.000064 0.000113 Rot= 1.000000 0.000021 0.000017 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98333283 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16700173D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339182 0.000607379 -0.000064211 2 6 -0.000116026 -0.000382820 -0.000126388 3 6 0.000076244 -0.000098606 0.000133423 4 6 0.000185387 0.000030837 0.000221549 5 6 0.000075335 -0.000008854 0.000062294 6 6 0.000108365 0.000122005 -0.000015122 7 1 -0.000005401 0.000035333 -0.000014888 8 1 -0.000013484 -0.000000654 -0.000010315 9 1 -0.000275724 0.000067360 -0.000150662 10 1 -0.000026374 0.000018091 0.000003288 11 1 0.000008357 -0.000033750 0.000059548 12 1 -0.000011329 -0.000055270 -0.000045854 13 6 0.000080233 -0.000222510 -0.000099544 14 1 0.000047891 -0.000034910 -0.000000690 15 1 -0.000056693 0.000014372 0.000008040 16 1 -0.000055150 0.000128228 0.000079947 17 6 -0.000302144 0.000057379 -0.000027807 18 1 0.000073703 -0.000134831 -0.000048500 19 1 0.000012179 0.000021791 0.000037705 20 1 0.000070004 -0.000026697 0.000052708 21 6 0.000033437 -0.000022324 0.000089503 22 1 -0.000178252 -0.000005203 -0.000119971 23 1 0.000044609 -0.000032706 0.000016758 24 1 0.000146170 0.000193264 -0.000122664 25 6 0.000072655 -0.000194183 0.000151642 26 1 -0.000171916 0.000130759 -0.000212614 27 1 0.000040122 -0.000006313 0.000003139 28 6 0.000031755 0.000039157 -0.000299563 29 1 -0.000050192 0.000039699 0.000214157 30 1 -0.000004128 0.000140673 0.000001425 31 6 -0.000246806 0.000807602 -0.000007740 32 1 -0.000006520 -0.000017834 -0.000046658 33 6 0.000214527 -0.001209395 -0.000329362 34 6 0.000112087 -0.000333974 -0.000399707 35 1 -0.000673522 0.000598889 0.000592720 36 1 0.000139216 -0.000390100 0.000372533 37 1 0.000333782 0.000505396 -0.000336079 38 6 0.000040273 -0.000014916 -0.000032065 39 1 0.000022481 0.000001570 0.000037602 40 7 0.000136823 0.000036337 0.000448863 41 1 -0.000161822 0.000011338 -0.000319362 42 1 0.000063809 -0.000064948 -0.000091945 43 1 -0.000045255 0.000046340 0.000057065 44 1 -0.000097250 -0.000243933 0.000022842 45 1 0.000079657 -0.000183259 -0.000008794 46 6 -0.000240996 -0.000134943 0.000146669 47 1 0.000127628 0.000288213 0.000073515 48 1 0.000036960 -0.000047862 0.000049402 49 6 0.000145800 -0.000213866 0.000145658 50 6 0.000742372 -0.000318907 -0.000301695 51 1 -0.000278308 0.000573133 0.000250247 52 1 -0.000340519 -0.000002059 -0.000248662 53 1 -0.000074693 -0.000156495 0.000556857 54 6 0.000497835 0.000925270 -0.000205127 55 1 -0.000680536 -0.000662960 0.000111890 56 6 -0.000757426 -0.001089751 0.001568222 57 1 0.000235448 0.000534099 -0.001416254 58 1 0.000365934 0.000471550 0.000049254 59 17 0.000130205 -0.000101234 -0.000516220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568222 RMS 0.000318772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt382 Step number 1 out of a maximum of 20 Point Number: 382 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13867 NET REACTION COORDINATE UP TO THIS POINT = 54.81331 # OF POINTS ALONG THE PATH = 382 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700470 0.053448 -0.296317 2 6 0 -2.443391 0.981468 -0.429039 3 6 0 -1.186632 0.505327 0.340392 4 6 0 -0.843550 -0.933776 -0.067443 5 6 0 -2.046900 -1.862349 0.138899 6 6 0 -3.261275 -1.382143 -0.640601 7 1 0 -2.176003 0.892292 -1.493092 8 1 0 -0.571270 -0.957153 -1.128824 9 1 0 0.015842 -1.297727 0.501999 10 1 0 -1.758032 -2.862930 -0.198188 11 1 0 -2.281115 -1.966163 1.203272 12 1 0 -3.028222 -1.425501 -1.713818 13 6 0 -4.740502 0.478771 -1.345649 14 1 0 -4.297045 0.573855 -2.342378 15 1 0 -5.520753 -0.284286 -1.402653 16 1 0 -5.231237 1.423077 -1.093726 17 6 0 -4.388780 0.095694 1.074742 18 1 0 -4.686932 1.110725 1.353589 19 1 0 -5.298360 -0.508557 1.025054 20 1 0 -3.782083 -0.310272 1.884733 21 6 0 -1.245137 0.627001 1.862630 22 1 0 -0.244204 0.587936 2.297966 23 1 0 -1.730748 1.539156 2.215224 24 1 0 -1.791553 -0.212442 2.288414 25 6 0 -2.733309 2.451454 -0.175361 26 1 0 -3.567641 2.811702 -0.779796 27 1 0 -2.988058 2.648515 0.869245 28 6 0 -1.494814 3.327888 -0.586606 29 1 0 -1.369086 3.230526 -1.668122 30 1 0 -1.672186 4.372222 -0.324196 31 6 0 0.099671 1.447080 -0.257732 32 1 0 -0.030433 1.307070 -1.334496 33 6 0 -0.356213 2.752364 0.132654 34 6 0 0.177552 3.463064 1.303616 35 1 0 -0.569484 4.104451 1.778784 36 1 0 0.671930 2.819053 2.031413 37 1 0 0.949044 4.143844 0.900992 38 6 0 1.502195 1.012725 0.194757 39 1 0 1.459831 0.435648 1.122344 40 7 0 -6.397821 -3.213953 -0.360013 41 1 0 -7.003753 -3.080992 -1.162939 42 1 0 -6.046668 -4.164204 -0.416879 43 1 0 -6.990005 -3.173154 0.462210 44 1 0 -4.115947 -2.051502 -0.481198 45 1 0 2.096174 1.902240 0.427323 46 6 0 2.266993 0.198342 -0.861440 47 1 0 1.777892 -0.765572 -1.016279 48 1 0 2.235805 0.728819 -1.820687 49 6 0 3.709914 -0.016638 -0.454483 50 6 0 4.665695 1.055830 -0.891153 51 1 0 4.302155 2.051690 -0.605148 52 1 0 5.667503 0.941856 -0.477810 53 1 0 4.754001 1.054565 -1.983511 54 6 0 4.031426 -1.109689 0.252777 55 1 0 3.245242 -1.833986 0.469184 56 6 0 5.370121 -1.483179 0.781257 57 1 0 5.339848 -1.648343 1.856042 58 1 0 6.139655 -0.745094 0.564993 59 17 0 5.930764 -3.043493 0.065982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3568817 0.1067585 0.0882312 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9590898106 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000027 0.000040 0.000091 Rot= 1.000000 0.000029 0.000011 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98332197 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16798781D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256867 -0.000546508 -0.000040370 2 6 0.000341763 0.000393154 0.000145153 3 6 0.000025811 0.000124548 -0.000279284 4 6 -0.000138796 -0.000020639 -0.000171151 5 6 0.000028888 0.000071749 0.000044456 6 6 -0.000486277 -0.000574513 0.000237305 7 1 -0.000011351 -0.000034064 0.000065922 8 1 0.000027648 0.000044303 0.000077673 9 1 0.000312743 -0.000053736 0.000104850 10 1 0.000008250 0.000003797 -0.000003382 11 1 0.000005048 0.000047193 -0.000025950 12 1 -0.000014082 0.000037814 0.000086956 13 6 -0.000033358 0.000015778 -0.000057243 14 1 -0.000023422 0.000005620 -0.000034301 15 1 -0.000048746 -0.000036076 -0.000001145 16 1 0.000055830 -0.000018822 -0.000024988 17 6 0.000144319 0.000017612 0.000022895 18 1 -0.000045732 0.000000354 0.000023158 19 1 0.000141616 0.000095023 -0.000020393 20 1 -0.000079133 0.000021590 -0.000101678 21 6 -0.000430001 0.000050562 -0.000101455 22 1 0.000314998 -0.000028647 0.000218857 23 1 0.000032624 0.000014480 -0.000023221 24 1 -0.000104571 -0.000104106 0.000118063 25 6 -0.000161532 0.000183686 -0.000291040 26 1 0.000154778 -0.000094670 0.000186557 27 1 -0.000012752 -0.000008419 -0.000049143 28 6 -0.000071678 -0.000143483 -0.000142147 29 1 0.000010868 0.000014240 -0.000058961 30 1 0.000044857 -0.000034624 0.000064558 31 6 0.000159553 -0.000587166 -0.000106635 32 1 -0.000014108 -0.000018975 0.000034192 33 6 -0.000263399 0.001037476 0.000372355 34 6 0.000156715 0.000119999 0.000540900 35 1 0.000301297 -0.000539216 -0.000506155 36 1 -0.000099487 0.000426927 -0.000717532 37 1 -0.000272132 -0.000313278 0.000328427 38 6 -0.000186302 0.000137179 0.000042510 39 1 -0.000015784 -0.000153597 0.000178545 40 7 -0.000006276 -0.000181315 -0.000239220 41 1 0.000195118 -0.000049006 0.000315527 42 1 -0.000069901 0.000243418 -0.000008878 43 1 -0.000129933 0.000006196 0.000033896 44 1 0.000427526 0.000547684 -0.000188824 45 1 -0.000008151 0.000245477 0.000054553 46 6 0.000407453 -0.000053187 0.000070721 47 1 -0.000034254 -0.000363851 -0.000051014 48 1 -0.000102939 0.000213622 -0.000253991 49 6 -0.000310050 0.000226210 0.000047013 50 6 -0.000313230 0.000930487 0.000596781 51 1 0.000695378 -0.001106314 -0.000402283 52 1 -0.000389253 0.000094321 -0.000183364 53 1 -0.000034838 0.000177975 0.000162306 54 6 -0.000885358 -0.001443551 0.000273865 55 1 0.000665618 0.000783670 -0.000152293 56 6 0.000781457 0.001044064 -0.002050714 57 1 -0.000279711 -0.000700381 0.002212268 58 1 -0.000029125 -0.000239803 -0.000096434 59 17 -0.000077629 0.000071737 -0.000277069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212268 RMS 0.000387015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt383 Step number 1 out of a maximum of 20 Point Number: 383 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13482 NET REACTION COORDINATE UP TO THIS POINT = 54.94814 # OF POINTS ALONG THE PATH = 383 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700489 0.052536 -0.296923 2 6 0 -2.442149 0.982120 -0.429006 3 6 0 -1.185645 0.505796 0.340169 4 6 0 -0.842790 -0.933993 -0.067195 5 6 0 -2.046189 -1.862157 0.140125 6 6 0 -3.261073 -1.383290 -0.639541 7 1 0 -2.174979 0.891476 -1.492755 8 1 0 -0.569852 -0.956963 -1.128122 9 1 0 0.017537 -1.297580 0.502239 10 1 0 -1.757983 -2.863239 -0.195859 11 1 0 -2.280130 -1.964238 1.204767 12 1 0 -3.027437 -1.426428 -1.712462 13 6 0 -4.740479 0.477497 -1.346735 14 1 0 -4.297757 0.571421 -2.343928 15 1 0 -5.521293 -0.285338 -1.402277 16 1 0 -5.230325 1.422474 -1.096086 17 6 0 -4.388186 0.096419 1.074014 18 1 0 -4.686944 1.111465 1.352429 19 1 0 -5.297588 -0.507042 1.024668 20 1 0 -3.781917 -0.309341 1.883848 21 6 0 -1.247472 0.626824 1.863167 22 1 0 -0.246352 0.590844 2.301515 23 1 0 -1.735723 1.538388 2.214123 24 1 0 -1.792325 -0.213664 2.289861 25 6 0 -2.733569 2.452277 -0.177568 26 1 0 -3.567568 2.811207 -0.782377 27 1 0 -2.988904 2.650514 0.866451 28 6 0 -1.494878 3.328864 -0.588724 29 1 0 -1.368501 3.231404 -1.670172 30 1 0 -1.672379 4.373079 -0.325892 31 6 0 0.098592 1.446519 -0.256600 32 1 0 -0.030168 1.306306 -1.333451 33 6 0 -0.356662 2.754741 0.131977 34 6 0 0.177329 3.463143 1.303018 35 1 0 -0.569870 4.104771 1.773412 36 1 0 0.669562 2.817940 2.027403 37 1 0 0.951796 4.140483 0.904096 38 6 0 1.501124 1.012401 0.197201 39 1 0 1.458183 0.431643 1.123705 40 7 0 -6.398120 -3.213409 -0.358324 41 1 0 -7.005285 -3.083632 -1.159843 42 1 0 -6.043572 -4.162096 -0.413282 43 1 0 -6.989594 -3.173656 0.464901 44 1 0 -4.115540 -2.049029 -0.482798 45 1 0 2.094339 1.902402 0.432942 46 6 0 2.267804 0.199394 -0.860898 47 1 0 1.780051 -0.765580 -1.018268 48 1 0 2.236236 0.734238 -1.819144 49 6 0 3.709358 -0.016664 -0.452370 50 6 0 4.665636 1.056265 -0.886655 51 1 0 4.290807 2.052972 -0.628287 52 1 0 5.659918 0.956669 -0.450377 53 1 0 4.776314 1.035817 -1.977842 54 6 0 4.031334 -1.112496 0.251995 55 1 0 3.246676 -1.833595 0.468517 56 6 0 5.371205 -1.483677 0.782229 57 1 0 5.333044 -1.662060 1.862445 58 1 0 6.142979 -0.746423 0.571817 59 17 0 5.930774 -3.043200 0.062547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3568442 0.1067591 0.0882267 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8493904237 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000006 -0.000087 0.000170 Rot= 1.000000 0.000027 0.000022 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98331021 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16643811D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334526 0.000227140 0.000007426 2 6 -0.000481964 -0.000294736 -0.000206428 3 6 -0.000226365 0.000003641 0.000276839 4 6 -0.000027676 0.000095425 0.000162951 5 6 -0.000130209 -0.000092993 0.000101783 6 6 0.000805734 0.000922176 -0.000299475 7 1 0.000030623 0.000036961 -0.000110319 8 1 -0.000017299 -0.000033147 -0.000138064 9 1 -0.000070309 0.000046262 -0.000032528 10 1 0.000061058 -0.000035027 0.000025727 11 1 0.000024486 -0.000020099 -0.000064397 12 1 0.000078312 0.000017935 -0.000056192 13 6 0.000053617 -0.000131829 -0.000019943 14 1 0.000033979 -0.000058357 -0.000000918 15 1 0.000008659 0.000057240 -0.000022259 16 1 -0.000006368 0.000014362 0.000051913 17 6 0.000010667 0.000231557 -0.000071951 18 1 0.000066041 0.000002661 -0.000011046 19 1 -0.000206921 -0.000181762 -0.000002182 20 1 0.000066584 -0.000041510 0.000098247 21 6 0.000401311 0.000135763 0.000155289 22 1 -0.000373474 -0.000001544 -0.000170145 23 1 0.000060261 -0.000066778 -0.000013525 24 1 0.000000344 0.000093636 -0.000157962 25 6 0.000298807 -0.000174044 -0.000048625 26 1 -0.000020568 -0.000005111 -0.000054432 27 1 -0.000033558 0.000014113 0.000105004 28 6 0.000061604 0.000121724 0.000106453 29 1 0.000032861 -0.000015627 -0.000019225 30 1 -0.000033508 0.000016967 -0.000053817 31 6 0.000050040 0.000179442 0.000208369 32 1 0.000019960 -0.000001989 -0.000026856 33 6 0.000084135 -0.000617906 -0.000355687 34 6 -0.000365622 0.000239483 -0.000859658 35 1 -0.000186619 0.000193631 0.000441464 36 1 0.000323947 -0.000520225 0.000725827 37 1 0.000151737 0.000363894 -0.000152633 38 6 0.000102121 -0.000363452 0.000215674 39 1 -0.000036117 0.000329701 -0.000354032 40 7 0.000060438 0.000052061 0.000702248 41 1 -0.000167068 -0.000028372 -0.000257805 42 1 0.000037642 -0.000060725 -0.000147620 43 1 0.000058413 0.000062743 -0.000202778 44 1 -0.000698495 -0.000754848 0.000331473 45 1 -0.000087766 -0.000225274 -0.000107809 46 6 -0.000283745 0.000302621 -0.000111647 47 1 -0.000110008 0.000206621 -0.000039854 48 1 0.000068330 -0.000380256 0.000340594 49 6 0.000166767 -0.000185094 0.000494935 50 6 0.000777321 -0.000385683 -0.000361969 51 1 0.000079410 0.000014262 0.000152701 52 1 -0.000701237 0.000134631 -0.000470069 53 1 0.000026313 0.000204992 0.000742611 54 6 0.000983161 0.001520616 -0.000139823 55 1 -0.000626965 -0.000816254 0.000144531 56 6 -0.000784080 -0.001232954 0.002560758 57 1 0.000315642 0.000901720 -0.002676701 58 1 -0.000264621 -0.000121958 0.000173511 59 17 0.000205706 0.000103570 -0.000507957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676701 RMS 0.000431689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt384 Step number 1 out of a maximum of 20 Point Number: 384 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13092 NET REACTION COORDINATE UP TO THIS POINT = 55.07905 # OF POINTS ALONG THE PATH = 384 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.699714 0.052464 -0.297697 2 6 0 -2.443244 0.981773 -0.430452 3 6 0 -1.187594 0.506675 0.340481 4 6 0 -0.843465 -0.932984 -0.065747 5 6 0 -2.046215 -1.861903 0.141203 6 6 0 -3.259853 -1.382813 -0.639700 7 1 0 -2.174521 0.890967 -1.494072 8 1 0 -0.570197 -0.956644 -1.126763 9 1 0 0.017080 -1.295346 0.504336 10 1 0 -1.756650 -2.863145 -0.193548 11 1 0 -2.280846 -1.963479 1.205640 12 1 0 -3.025493 -1.426995 -1.712360 13 6 0 -4.739510 0.475667 -1.348576 14 1 0 -4.296080 0.567068 -2.345549 15 1 0 -5.520731 -0.286770 -1.403535 16 1 0 -5.228804 1.421365 -1.099472 17 6 0 -4.388401 0.097505 1.072862 18 1 0 -4.687961 1.112583 1.349059 19 1 0 -5.297059 -0.508272 1.024127 20 1 0 -3.781615 -0.305861 1.883843 21 6 0 -1.250282 0.628769 1.863272 22 1 0 -0.249753 0.595831 2.302093 23 1 0 -1.741172 1.538966 2.213568 24 1 0 -1.793418 -0.213328 2.289105 25 6 0 -2.733041 2.451889 -0.179143 26 1 0 -3.566680 2.810752 -0.784533 27 1 0 -2.989351 2.650590 0.864840 28 6 0 -1.494530 3.328324 -0.589967 29 1 0 -1.367461 3.230118 -1.671392 30 1 0 -1.672181 4.372843 -0.328374 31 6 0 0.098309 1.445854 -0.257253 32 1 0 -0.030259 1.305212 -1.334179 33 6 0 -0.356929 2.753765 0.130876 34 6 0 0.177092 3.463740 1.301566 35 1 0 -0.569700 4.106073 1.773338 36 1 0 0.668793 2.818017 2.028363 37 1 0 0.952055 4.141385 0.902922 38 6 0 1.500574 1.012277 0.196926 39 1 0 1.456501 0.433464 1.122917 40 7 0 -6.397288 -3.213666 -0.354282 41 1 0 -7.006205 -3.086745 -1.155426 42 1 0 -6.042277 -4.162254 -0.408173 43 1 0 -6.988039 -3.172550 0.468690 44 1 0 -4.115088 -2.051200 -0.479726 45 1 0 2.092873 1.902280 0.432623 46 6 0 2.268871 0.200427 -0.859632 47 1 0 1.779617 -0.763586 -1.019168 48 1 0 2.240882 0.733440 -1.817443 49 6 0 3.710309 -0.015469 -0.447555 50 6 0 4.668682 1.057075 -0.878758 51 1 0 4.289980 2.053975 -0.627588 52 1 0 5.658994 0.961204 -0.435249 53 1 0 4.787271 1.032546 -1.968178 54 6 0 4.030888 -1.111843 0.255087 55 1 0 3.244644 -1.836888 0.466921 56 6 0 5.368892 -1.488412 0.783806 57 1 0 5.336034 -1.663114 1.858085 58 1 0 6.139252 -0.750399 0.574445 59 17 0 5.930914 -3.043087 0.056825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3569007 0.1067662 0.0882264 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0324087920 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000035 -0.000020 0.000166 Rot= 1.000000 0.000027 0.000016 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98333460 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16715385D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328700 0.000084329 -0.000132783 2 6 0.000356843 0.000062013 -0.000127356 3 6 0.000174943 -0.000210555 0.000050698 4 6 0.000202548 -0.000061563 0.000174223 5 6 0.000212362 0.000021948 0.000120010 6 6 -0.000514448 -0.000670083 0.000340280 7 1 -0.000058058 0.000014399 0.000046284 8 1 -0.000017117 0.000000743 -0.000017889 9 1 -0.000112056 0.000037184 -0.000078860 10 1 -0.000038775 0.000053085 -0.000027417 11 1 -0.000033086 -0.000010732 -0.000003090 12 1 -0.000061786 -0.000039341 -0.000053907 13 6 -0.000002271 -0.000094333 0.000065667 14 1 0.000042721 0.000033535 -0.000076043 15 1 0.000021716 0.000034867 0.000051730 16 1 -0.000009131 0.000009267 -0.000022724 17 6 -0.000022668 -0.000271360 -0.000063728 18 1 -0.000084341 0.000136183 0.000049913 19 1 0.000117185 0.000131974 0.000010807 20 1 -0.000048461 0.000003864 -0.000023405 21 6 0.000164109 0.000015773 -0.000023054 22 1 -0.000108816 -0.000072271 -0.000063607 23 1 0.000011106 0.000017757 0.000004156 24 1 0.000063614 0.000148695 -0.000060088 25 6 -0.000285031 0.000126337 -0.000053762 26 1 -0.000054653 0.000061140 -0.000017970 27 1 0.000035785 -0.000027475 -0.000071215 28 6 -0.000019767 -0.000013962 -0.000203623 29 1 -0.000013816 0.000005873 0.000026229 30 1 0.000002787 -0.000041166 0.000028208 31 6 -0.000042058 0.000323919 0.000044222 32 1 -0.000044824 -0.000022596 0.000067410 33 6 0.000259017 -0.000026205 -0.000059507 34 6 -0.000021111 -0.000178136 0.000127770 35 1 -0.000004621 -0.000107511 0.000039251 36 1 -0.000041773 0.000135716 -0.000102613 37 1 -0.000031203 0.000080218 -0.000077757 38 6 -0.000106972 0.000225803 -0.000272201 39 1 0.000035262 -0.000288291 0.000373451 40 7 0.000040169 0.000059711 -0.000060726 41 1 0.000074048 0.000003765 -0.000061485 42 1 0.000051533 -0.000069715 -0.000054507 43 1 -0.000174120 0.000025909 0.000282583 44 1 0.000458903 0.000426257 -0.000274245 45 1 0.000044000 0.000092610 0.000003698 46 6 0.000126150 -0.000392064 0.000384066 47 1 0.000211853 0.000095556 0.000081208 48 1 -0.000059296 0.000279988 -0.000304906 49 6 -0.000215013 0.000143672 0.000066724 50 6 -0.000118286 -0.000243994 -0.000230046 51 1 0.000092527 0.000124774 0.000206683 52 1 -0.000117402 0.000015911 -0.000139801 53 1 0.000067320 0.000183407 0.000180341 54 6 -0.000826630 -0.001175141 0.000364868 55 1 0.000512022 0.000604010 -0.000142507 56 6 0.000312283 0.000458035 -0.001369056 57 1 -0.000227111 -0.000531662 0.001494470 58 1 0.000232077 0.000247475 -0.000141326 59 17 -0.000079483 0.000022453 -0.000273749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494470 RMS 0.000257900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt385 Step number 1 out of a maximum of 20 Point Number: 385 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12767 NET REACTION COORDINATE UP TO THIS POINT = 55.20672 # OF POINTS ALONG THE PATH = 385 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.700105 0.052173 -0.298688 2 6 0 -2.442307 0.981183 -0.432035 3 6 0 -1.186775 0.506668 0.339933 4 6 0 -0.842828 -0.933357 -0.064526 5 6 0 -2.045875 -1.861790 0.143214 6 6 0 -3.260247 -1.384403 -0.638378 7 1 0 -2.174206 0.889552 -1.495527 8 1 0 -0.569670 -0.958174 -1.125535 9 1 0 0.016694 -1.295408 0.506232 10 1 0 -1.756372 -2.863180 -0.190690 11 1 0 -2.281320 -1.962505 1.207570 12 1 0 -3.025586 -1.429919 -1.711148 13 6 0 -4.738719 0.474120 -1.350669 14 1 0 -4.294587 0.562585 -2.347849 15 1 0 -5.520590 -0.287534 -1.404026 16 1 0 -5.227278 1.421061 -1.104810 17 6 0 -4.389435 0.098737 1.071321 18 1 0 -4.693014 1.114240 1.343956 19 1 0 -5.296287 -0.508922 1.023580 20 1 0 -3.782315 -0.300098 1.884114 21 6 0 -1.249972 0.631015 1.862295 22 1 0 -0.249903 0.599363 2.301368 23 1 0 -1.742067 1.541486 2.210681 24 1 0 -1.792841 -0.210322 2.289173 25 6 0 -2.733783 2.451621 -0.182055 26 1 0 -3.566628 2.810409 -0.788895 27 1 0 -2.990516 2.650642 0.861325 28 6 0 -1.494205 3.327494 -0.592253 29 1 0 -1.365901 3.227974 -1.673374 30 1 0 -1.672137 4.372278 -0.332077 31 6 0 0.098987 1.447245 -0.256963 32 1 0 -0.029209 1.305395 -1.333563 33 6 0 -0.356794 2.754176 0.130389 34 6 0 0.175102 3.464938 1.301418 35 1 0 -0.574059 4.103949 1.774044 36 1 0 0.669795 2.822494 2.028142 37 1 0 0.945820 4.146621 0.901035 38 6 0 1.500832 1.013732 0.198553 39 1 0 1.455918 0.433438 1.125090 40 7 0 -6.397539 -3.213705 -0.350428 41 1 0 -7.008694 -3.088512 -1.150172 42 1 0 -6.040529 -4.161789 -0.403965 43 1 0 -6.987031 -3.172662 0.474376 44 1 0 -4.114434 -2.051380 -0.480071 45 1 0 2.093034 1.903813 0.435134 46 6 0 2.269778 0.201653 -0.857472 47 1 0 1.780707 -0.761663 -1.017627 48 1 0 2.242735 0.736956 -1.815387 49 6 0 3.710257 -0.015963 -0.444813 50 6 0 4.669809 1.058343 -0.870099 51 1 0 4.298956 2.052496 -0.597880 52 1 0 5.663006 0.952312 -0.436176 53 1 0 4.780149 1.050745 -1.959712 54 6 0 4.029642 -1.115099 0.254727 55 1 0 3.244126 -1.838291 0.464420 56 6 0 5.367903 -1.490909 0.783970 57 1 0 5.329744 -1.677124 1.860596 58 1 0 6.138375 -0.749959 0.581344 59 17 0 5.931114 -3.042897 0.051876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3568697 0.1067723 0.0882180 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9742810624 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000045 0.000041 0.000265 Rot= 1.000000 0.000014 0.000027 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98336021 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16925056D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197788 -0.000199329 -0.000101144 2 6 -0.000244467 0.000030494 0.000051110 3 6 -0.000146185 0.000095949 0.000058857 4 6 -0.000122295 0.000129550 -0.000064012 5 6 -0.000192278 -0.000002901 0.000076578 6 6 0.000615232 0.000437424 -0.000173093 7 1 0.000045541 -0.000018798 -0.000030356 8 1 0.000031484 -0.000024275 -0.000007586 9 1 0.000198458 -0.000061645 0.000061594 10 1 0.000013434 -0.000041461 -0.000015648 11 1 0.000054475 0.000006809 0.000014769 12 1 0.000005396 0.000042681 0.000054338 13 6 0.000043032 -0.000000541 -0.000195556 14 1 -0.000024672 -0.000002954 0.000049638 15 1 -0.000067393 -0.000035473 0.000013016 16 1 0.000008774 -0.000010629 0.000042543 17 6 -0.000047490 0.000429774 -0.000020008 18 1 0.000101848 -0.000187748 0.000013584 19 1 -0.000120147 -0.000123520 -0.000005852 20 1 0.000008182 -0.000027974 0.000016229 21 6 -0.000124782 0.000176895 -0.000051731 22 1 0.000069807 -0.000056670 0.000044943 23 1 0.000107603 -0.000058652 -0.000000854 24 1 -0.000037571 -0.000046270 0.000028108 25 6 0.000250626 -0.000033888 -0.000355797 26 1 0.000041883 -0.000050881 0.000069886 27 1 -0.000080605 0.000045867 0.000156158 28 6 -0.000043083 0.000053575 -0.000086737 29 1 -0.000012131 0.000033686 0.000016535 30 1 -0.000013352 0.000002707 0.000025849 31 6 0.000276323 -0.000387187 -0.000003583 32 1 0.000003769 0.000013481 -0.000083355 33 6 -0.000241582 0.000195673 0.000007536 34 6 -0.000164785 0.000301230 -0.000157280 35 1 -0.000023068 -0.000062396 -0.000022653 36 1 0.000174975 -0.000185129 0.000026014 37 1 -0.000024988 0.000062036 0.000060862 38 6 -0.000034167 -0.000241032 0.000413282 39 1 0.000050114 0.000228649 -0.000277061 40 7 -0.000271271 0.000011968 0.000470021 41 1 0.000110119 -0.000052353 -0.000065237 42 1 -0.000074077 0.000097978 -0.000062311 43 1 0.000225190 -0.000037839 -0.000240979 44 1 -0.000412470 -0.000326776 0.000170622 45 1 -0.000038185 -0.000053434 -0.000010678 46 6 0.000117108 0.000492388 -0.000192173 47 1 -0.000062195 -0.000172887 -0.000066168 48 1 -0.000034606 -0.000224329 0.000264618 49 6 0.000190436 -0.000023757 0.000075947 50 6 -0.000233626 -0.000279982 0.000607042 51 1 -0.000068194 0.000303846 -0.000009126 52 1 0.000082721 -0.000148907 -0.000082586 53 1 -0.000055488 0.000132630 -0.000326617 54 6 0.000456215 0.000544808 -0.000046095 55 1 -0.000383604 -0.000453077 0.000095022 56 6 -0.000199783 -0.000563284 0.001464506 57 1 0.000122097 0.000552154 -0.001270139 58 1 -0.000173260 -0.000276894 0.000119764 59 17 0.000169172 0.000050621 -0.000544560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464506 RMS 0.000240580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt386 Step number 1 out of a maximum of 20 Point Number: 386 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14058 NET REACTION COORDINATE UP TO THIS POINT = 55.34731 # OF POINTS ALONG THE PATH = 386 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.699735 0.051923 -0.298966 2 6 0 -2.442827 0.981400 -0.431622 3 6 0 -1.187352 0.506986 0.340369 4 6 0 -0.843116 -0.933166 -0.064412 5 6 0 -2.046171 -1.861880 0.143404 6 6 0 -3.259340 -1.383809 -0.638628 7 1 0 -2.173499 0.888816 -1.494890 8 1 0 -0.569502 -0.958059 -1.125142 9 1 0 0.018021 -1.294741 0.506057 10 1 0 -1.756964 -2.863465 -0.190470 11 1 0 -2.280967 -1.962307 1.208096 12 1 0 -3.024943 -1.429482 -1.711153 13 6 0 -4.738816 0.473901 -1.351102 14 1 0 -4.295087 0.562061 -2.348233 15 1 0 -5.520845 -0.288082 -1.403596 16 1 0 -5.227186 1.420858 -1.104781 17 6 0 -4.389908 0.099108 1.070957 18 1 0 -4.692338 1.113610 1.343986 19 1 0 -5.296584 -0.509788 1.023003 20 1 0 -3.783318 -0.299955 1.883901 21 6 0 -1.250194 0.630551 1.862816 22 1 0 -0.249554 0.593476 2.302229 23 1 0 -1.737146 1.543435 2.211847 24 1 0 -1.797397 -0.208521 2.290046 25 6 0 -2.733032 2.451825 -0.182716 26 1 0 -3.566198 2.809653 -0.788942 27 1 0 -2.991215 2.651723 0.860998 28 6 0 -1.494458 3.328241 -0.593132 29 1 0 -1.366948 3.229462 -1.674157 30 1 0 -1.672583 4.372759 -0.331795 31 6 0 0.099033 1.445893 -0.256579 32 1 0 -0.027697 1.304718 -1.333825 33 6 0 -0.357205 2.754704 0.129410 34 6 0 0.174820 3.466007 1.300355 35 1 0 -0.577044 4.099418 1.775591 36 1 0 0.675189 2.823118 2.022231 37 1 0 0.940311 4.153085 0.900882 38 6 0 1.501337 1.013743 0.199583 39 1 0 1.458265 0.436430 1.126170 40 7 0 -6.397349 -3.214256 -0.349729 41 1 0 -7.005743 -3.085013 -1.150330 42 1 0 -6.042277 -4.162632 -0.405521 43 1 0 -6.987156 -3.175392 0.473366 44 1 0 -4.115118 -2.051412 -0.478057 45 1 0 2.093104 1.904775 0.433949 46 6 0 2.269902 0.201649 -0.856747 47 1 0 1.780607 -0.763043 -1.016207 48 1 0 2.241084 0.734538 -1.814391 49 6 0 3.710946 -0.016153 -0.445245 50 6 0 4.669084 1.058735 -0.869330 51 1 0 4.317620 2.050317 -0.561702 52 1 0 5.672603 0.929542 -0.466207 53 1 0 4.750093 1.080875 -1.962674 54 6 0 4.030272 -1.114777 0.254785 55 1 0 3.243186 -1.841281 0.462212 56 6 0 5.367062 -1.492611 0.786173 57 1 0 5.329751 -1.672097 1.859186 58 1 0 6.137864 -0.753183 0.584020 59 17 0 5.931470 -3.043024 0.051023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3568035 0.1067703 0.0882128 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9177720748 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000020 0.000021 0.000009 Rot= 1.000000 -0.000025 -0.000004 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98337028 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16990294D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182938 0.000294425 0.000021414 2 6 0.000304513 -0.000084321 -0.000197449 3 6 0.000207231 -0.000228289 0.000003536 4 6 0.000321721 -0.000125659 0.000388896 5 6 0.000303829 0.000045779 0.000206101 6 6 -0.000732973 -0.000526186 0.000368999 7 1 -0.000032133 0.000061309 0.000001248 8 1 -0.000030453 0.000020019 -0.000133149 9 1 -0.000363746 0.000091908 -0.000162967 10 1 0.000016743 0.000023235 0.000001304 11 1 -0.000026277 0.000010324 -0.000127831 12 1 -0.000011083 -0.000048583 -0.000077543 13 6 -0.000011297 -0.000210301 0.000091239 14 1 0.000024783 0.000017351 -0.000082195 15 1 0.000068034 0.000120697 -0.000013578 16 1 0.000013587 -0.000036952 -0.000000023 17 6 0.000016460 -0.000615723 -0.000248235 18 1 -0.000204671 0.000465212 0.000083633 19 1 0.000103294 0.000195103 0.000007151 20 1 0.000088658 -0.000087402 0.000050625 21 6 0.000274287 -0.000049406 0.000304226 22 1 -0.000396264 -0.000011523 -0.000194034 23 1 0.000027292 -0.000024576 0.000020602 24 1 0.000146348 0.000250789 -0.000189465 25 6 -0.000304198 0.000066246 0.000375858 26 1 -0.000141755 0.000100733 -0.000160859 27 1 0.000166365 -0.000074055 -0.000273448 28 6 0.000016452 -0.000036486 0.000128173 29 1 0.000069848 -0.000004402 -0.000144233 30 1 -0.000011041 -0.000024561 -0.000030926 31 6 -0.000175693 0.000641472 0.000058727 32 1 -0.000057198 -0.000062345 0.000169338 33 6 0.000355349 -0.000349134 -0.000133593 34 6 -0.000362747 -0.000192576 -0.000492070 35 1 -0.000094070 0.000030468 0.000235714 36 1 0.000123206 -0.000157994 0.000409012 37 1 0.000167211 0.000259332 -0.000189791 38 6 0.000003943 0.000498078 -0.000574190 39 1 -0.000087425 -0.000434193 0.000514722 40 7 0.000571640 -0.000016430 -0.000046542 41 1 -0.000177806 0.000014148 -0.000314963 42 1 0.000095616 -0.000106284 -0.000152042 43 1 -0.000496886 0.000132675 0.000614788 44 1 0.000523517 0.000361810 -0.000258364 45 1 -0.000082864 -0.000044347 -0.000059459 46 6 -0.000198726 -0.000865612 0.000458424 47 1 0.000269915 0.000470766 0.000139183 48 1 0.000014308 0.000314956 -0.000384174 49 6 -0.000230832 0.000084822 -0.000130015 50 6 0.000211567 0.000305195 -0.000191700 51 1 0.000039793 -0.000015652 0.000061603 52 1 0.000010706 0.000034952 -0.000104149 53 1 -0.000142026 -0.000172819 0.000576687 54 6 -0.000976267 -0.001274574 0.000319462 55 1 0.000876904 0.000948420 -0.000179170 56 6 0.000061945 0.000325858 -0.001814295 57 1 -0.000156871 -0.000734050 0.001676073 58 1 0.000239573 0.000304892 -0.000181420 59 17 -0.000046398 0.000123461 -0.000044865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814295 RMS 0.000348687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt387 Step number 1 out of a maximum of 20 Point Number: 387 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14378 NET REACTION COORDINATE UP TO THIS POINT = 55.49109 # OF POINTS ALONG THE PATH = 387 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.699658 0.052123 -0.298952 2 6 0 -2.442102 0.980692 -0.433138 3 6 0 -1.186637 0.507159 0.340089 4 6 0 -0.842251 -0.933237 -0.062901 5 6 0 -2.045501 -1.861415 0.144924 6 6 0 -3.259741 -1.384612 -0.637240 7 1 0 -2.172693 0.888076 -1.496288 8 1 0 -0.568714 -0.959417 -1.123967 9 1 0 0.016461 -1.295554 0.508402 10 1 0 -1.755761 -2.862951 -0.188762 11 1 0 -2.281109 -1.961827 1.209030 12 1 0 -3.025017 -1.430760 -1.709891 13 6 0 -4.738240 0.473202 -1.351685 14 1 0 -4.294237 0.560913 -2.349042 15 1 0 -5.520455 -0.287859 -1.404180 16 1 0 -5.226256 1.420402 -1.106010 17 6 0 -4.389785 0.099674 1.070494 18 1 0 -4.695310 1.115041 1.342071 19 1 0 -5.295810 -0.509116 1.022844 20 1 0 -3.782872 -0.297775 1.884115 21 6 0 -1.249104 0.632780 1.862315 22 1 0 -0.248714 0.593673 2.299658 23 1 0 -1.733736 1.546730 2.211328 24 1 0 -1.797440 -0.204806 2.289608 25 6 0 -2.733924 2.451258 -0.184676 26 1 0 -3.566719 2.809151 -0.792344 27 1 0 -2.991014 2.650774 0.858297 28 6 0 -1.494468 3.327450 -0.593989 29 1 0 -1.365048 3.229433 -1.675500 30 1 0 -1.672785 4.372005 -0.332931 31 6 0 0.099237 1.447468 -0.257259 32 1 0 -0.028115 1.304772 -1.333851 33 6 0 -0.357364 2.754426 0.129014 34 6 0 0.172862 3.465955 1.299967 35 1 0 -0.581177 4.095605 1.778147 36 1 0 0.677177 2.825932 2.023649 37 1 0 0.933830 4.158448 0.898538 38 6 0 1.501136 1.015530 0.199359 39 1 0 1.457268 0.438291 1.127655 40 7 0 -6.396650 -3.214204 -0.349189 41 1 0 -7.006294 -3.083142 -1.149799 42 1 0 -6.043798 -4.163638 -0.407178 43 1 0 -6.985917 -3.174174 0.476047 44 1 0 -4.114121 -2.052144 -0.478092 45 1 0 2.092511 1.906566 0.431945 46 6 0 2.269713 0.201352 -0.854968 47 1 0 1.780355 -0.761753 -1.012477 48 1 0 2.241685 0.734066 -1.813827 49 6 0 3.710599 -0.016886 -0.443416 50 6 0 4.668575 1.059713 -0.864573 51 1 0 4.332264 2.047949 -0.524972 52 1 0 5.680466 0.912281 -0.488099 53 1 0 4.723500 1.104432 -1.957849 54 6 0 4.029791 -1.116611 0.255409 55 1 0 3.244627 -1.839343 0.464874 56 6 0 5.366950 -1.494201 0.785030 57 1 0 5.327290 -1.682325 1.860528 58 1 0 6.137431 -0.752347 0.586122 59 17 0 5.931512 -3.043219 0.048649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3568328 0.1067846 0.0882171 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0263596757 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000045 0.000058 0.000130 Rot= 1.000000 -0.000014 0.000011 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98338830 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17149370D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039180 -0.000254150 -0.000296491 2 6 -0.000008256 0.000095789 0.000161482 3 6 -0.000130288 0.000137392 -0.000027133 4 6 -0.000316734 0.000127581 -0.000281822 5 6 -0.000152367 -0.000075653 -0.000101723 6 6 0.000336169 0.000140648 -0.000067491 7 1 -0.000049258 -0.000038390 -0.000001887 8 1 0.000016971 0.000030479 0.000109847 9 1 0.000363932 -0.000023183 0.000161907 10 1 -0.000017993 0.000020772 0.000027325 11 1 0.000019475 0.000000995 0.000163580 12 1 0.000015463 -0.000003164 0.000015121 13 6 0.000198224 0.000089007 -0.000096742 14 1 -0.000029076 -0.000012781 0.000096277 15 1 -0.000131896 -0.000151952 -0.000002775 16 1 -0.000028621 0.000031718 -0.000008077 17 6 -0.000089456 0.000514612 0.000077520 18 1 0.000192726 -0.000254316 -0.000022537 19 1 -0.000153007 -0.000161053 -0.000017210 20 1 0.000001779 -0.000004875 0.000023618 21 6 -0.000069508 -0.000047860 -0.000168795 22 1 0.000126785 -0.000013163 0.000180221 23 1 -0.000038193 0.000032701 -0.000010371 24 1 -0.000037267 -0.000008810 0.000032147 25 6 0.000241650 -0.000023031 -0.000510295 26 1 0.000123126 -0.000048399 0.000133885 27 1 -0.000161028 0.000060998 0.000295113 28 6 -0.000096680 0.000147703 -0.000367988 29 1 -0.000069272 -0.000014360 0.000252907 30 1 -0.000022912 -0.000010594 -0.000004262 31 6 0.000202958 -0.000344379 0.000011866 32 1 -0.000023979 -0.000001409 -0.000076623 33 6 -0.000145300 0.000054705 -0.000020806 34 6 0.000248136 0.000197785 0.000499193 35 1 0.000064350 -0.000094068 -0.000119655 36 1 -0.000140511 0.000228876 -0.000475043 37 1 -0.000147180 -0.000123334 0.000155425 38 6 -0.000120143 -0.000257195 0.000214688 39 1 0.000008672 0.000161528 -0.000209528 40 7 -0.000439183 -0.000035261 0.000132886 41 1 0.000243185 -0.000037942 0.000429306 42 1 -0.000038835 0.000137143 0.000027424 43 1 0.000222979 -0.000042052 -0.000491475 44 1 -0.000133998 -0.000077521 0.000075494 45 1 0.000110148 0.000188728 0.000123107 46 6 0.000197132 0.000413417 0.000127532 47 1 -0.000170697 -0.000455299 -0.000111584 48 1 -0.000003618 -0.000078207 0.000092260 49 6 -0.000044339 0.000046981 0.000057823 50 6 -0.000083800 0.000658199 0.000664769 51 1 0.000422301 -0.000883433 -0.000384302 52 1 -0.000371796 0.000156397 -0.000168215 53 1 0.000056136 0.000076519 0.000032177 54 6 0.000555712 0.000684850 -0.000239042 55 1 -0.000755922 -0.000707046 0.000063946 56 6 0.000028842 -0.000219253 0.001030614 57 1 0.000113480 0.000372397 -0.000814307 58 1 -0.000099600 -0.000226997 0.000127290 59 17 0.000171200 -0.000078795 -0.000500569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030614 RMS 0.000249469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt388 Step number 1 out of a maximum of 20 Point Number: 388 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13744 NET REACTION COORDINATE UP TO THIS POINT = 55.62853 # OF POINTS ALONG THE PATH = 388 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.699471 0.051471 -0.300929 2 6 0 -2.442119 0.981255 -0.432963 3 6 0 -1.187289 0.508043 0.340744 4 6 0 -0.842618 -0.932468 -0.061771 5 6 0 -2.045518 -1.861170 0.147107 6 6 0 -3.258480 -1.385120 -0.636823 7 1 0 -2.172575 0.887261 -1.495998 8 1 0 -0.568645 -0.958535 -1.122359 9 1 0 0.018112 -1.292860 0.509883 10 1 0 -1.755829 -2.863271 -0.184697 11 1 0 -2.280837 -1.959641 1.211974 12 1 0 -3.022844 -1.433121 -1.709142 13 6 0 -4.737471 0.471484 -1.354505 14 1 0 -4.293455 0.556618 -2.351727 15 1 0 -5.520363 -0.290040 -1.405250 16 1 0 -5.225119 1.419669 -1.110896 17 6 0 -4.391268 0.100521 1.068356 18 1 0 -4.696038 1.115129 1.338974 19 1 0 -5.296604 -0.510018 1.021069 20 1 0 -3.784571 -0.295550 1.882683 21 6 0 -1.251251 0.633835 1.862962 22 1 0 -0.251439 0.594229 2.303380 23 1 0 -1.735670 1.548722 2.210432 24 1 0 -1.801316 -0.202699 2.290521 25 6 0 -2.733698 2.452026 -0.186620 26 1 0 -3.566147 2.808844 -0.794722 27 1 0 -2.993394 2.653126 0.856570 28 6 0 -1.494795 3.327928 -0.596672 29 1 0 -1.365700 3.227101 -1.677205 30 1 0 -1.673900 4.372699 -0.337572 31 6 0 0.099151 1.446998 -0.256401 32 1 0 -0.027530 1.303639 -1.333063 33 6 0 -0.358014 2.755210 0.128065 34 6 0 0.171120 3.468463 1.299296 35 1 0 -0.585482 4.093032 1.779056 36 1 0 0.680190 2.829782 2.018243 37 1 0 0.926886 4.165683 0.898122 38 6 0 1.500868 1.015618 0.201519 39 1 0 1.457100 0.439053 1.129652 40 7 0 -6.396571 -3.214124 -0.345474 41 1 0 -7.005217 -3.083004 -1.145215 42 1 0 -6.041814 -4.162607 -0.403407 43 1 0 -6.985400 -3.176251 0.478671 44 1 0 -4.113551 -2.051882 -0.477181 45 1 0 2.091864 1.907847 0.434829 46 6 0 2.270480 0.201943 -0.852516 47 1 0 1.781686 -0.762798 -1.011464 48 1 0 2.242651 0.735050 -1.810975 49 6 0 3.710981 -0.016895 -0.441173 50 6 0 4.669779 1.060387 -0.857825 51 1 0 4.348186 2.045157 -0.499544 52 1 0 5.686087 0.898791 -0.498542 53 1 0 4.710329 1.122950 -1.952202 54 6 0 4.029301 -1.118979 0.254704 55 1 0 3.241913 -1.845610 0.457913 56 6 0 5.365904 -1.497895 0.786698 57 1 0 5.325325 -1.687034 1.859828 58 1 0 6.136807 -0.756173 0.592132 59 17 0 5.933255 -3.043471 0.043885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3567410 0.1067665 0.0881942 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8663908294 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000051 -0.000012 0.000162 Rot= 1.000000 0.000010 0.000015 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98339911 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17191560D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050250 0.000228856 0.000382086 2 6 -0.000121361 -0.000170478 -0.000296761 3 6 -0.000013590 -0.000064270 0.000092297 4 6 0.000300533 -0.000093318 0.000377867 5 6 0.000155086 0.000059153 0.000240731 6 6 -0.000058322 0.000009089 -0.000028183 7 1 0.000076906 0.000070396 -0.000013371 8 1 -0.000008903 -0.000031699 -0.000132520 9 1 -0.000299133 0.000056764 -0.000175904 10 1 0.000031738 0.000008839 -0.000000118 11 1 -0.000018726 0.000014168 -0.000198605 12 1 0.000024077 0.000008052 -0.000007659 13 6 -0.000170632 -0.000208896 0.000041503 14 1 0.000050756 0.000017150 -0.000106091 15 1 0.000170432 0.000218721 -0.000013109 16 1 0.000038625 -0.000128421 -0.000017794 17 6 0.000131546 -0.000434426 -0.000256871 18 1 -0.000147482 0.000394813 0.000047772 19 1 -0.000009836 0.000101060 -0.000020452 20 1 0.000066965 -0.000083202 0.000056397 21 6 0.000210940 0.000141986 0.000179566 22 1 -0.000229391 0.000008082 -0.000153545 23 1 0.000012730 -0.000069407 -0.000004056 24 1 0.000017856 0.000066272 -0.000090987 25 6 -0.000250091 -0.000020130 0.000382611 26 1 -0.000066654 0.000018596 -0.000083880 27 1 0.000174680 -0.000063699 -0.000322206 28 6 0.000107786 -0.000243273 0.000219932 29 1 0.000064885 0.000038621 -0.000220147 30 1 0.000058201 0.000059202 0.000036379 31 6 -0.000083898 0.000233233 0.000143598 32 1 0.000004004 -0.000016203 -0.000024237 33 6 0.000027618 0.000152004 -0.000068002 34 6 -0.000290918 0.000017473 -0.000671667 35 1 -0.000129336 0.000033822 0.000123037 36 1 0.000224061 -0.000305404 0.000486568 37 1 0.000086065 0.000131551 -0.000083755 38 6 0.000200176 0.000379318 0.000104950 39 1 -0.000074932 -0.000045287 0.000046162 40 7 0.000690696 -0.000119162 0.000289074 41 1 -0.000363195 0.000043296 -0.000467482 42 1 0.000047069 -0.000009059 -0.000123020 43 1 -0.000385282 0.000108846 0.000395222 44 1 -0.000036670 -0.000099218 0.000012774 45 1 -0.000157267 -0.000304394 -0.000082825 46 6 -0.000224191 -0.000315221 -0.000112155 47 1 0.000098771 0.000395066 0.000077281 48 1 -0.000030047 -0.000035855 -0.000009378 49 6 -0.000016640 -0.000106979 0.000316765 50 6 0.000711721 -0.000015980 -0.000540088 51 1 -0.000080881 -0.000058617 0.000087849 52 1 -0.000553142 0.000198164 -0.000219447 53 1 0.000041908 -0.000142711 0.000875181 54 6 -0.000467992 -0.000553298 0.000062416 55 1 0.000756192 0.000668878 -0.000122957 56 6 -0.000275809 -0.000162127 -0.000620642 57 1 -0.000079942 -0.000217681 0.000490260 58 1 0.000057108 0.000193629 -0.000079386 59 17 0.000055382 0.000043314 -0.000200980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875181 RMS 0.000235819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt389 Step number 1 out of a maximum of 20 Point Number: 389 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13902 NET REACTION COORDINATE UP TO THIS POINT = 55.76755 # OF POINTS ALONG THE PATH = 389 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.699080 0.051065 -0.301064 2 6 0 -2.442181 0.980626 -0.435264 3 6 0 -1.187749 0.508846 0.340830 4 6 0 -0.841377 -0.931733 -0.059373 5 6 0 -2.044232 -1.860218 0.149652 6 6 0 -3.257354 -1.385770 -0.635511 7 1 0 -2.170726 0.886307 -1.497864 8 1 0 -0.567186 -0.959489 -1.120185 9 1 0 0.017983 -1.291604 0.513093 10 1 0 -1.753666 -2.862655 -0.180427 11 1 0 -2.281034 -1.957352 1.213889 12 1 0 -3.020567 -1.434196 -1.707551 13 6 0 -4.736269 0.468825 -1.356537 14 1 0 -4.291061 0.551237 -2.353870 15 1 0 -5.519557 -0.291279 -1.406678 16 1 0 -5.222947 1.417889 -1.115810 17 6 0 -4.391628 0.101876 1.067083 18 1 0 -4.699584 1.117476 1.334348 19 1 0 -5.296140 -0.509359 1.019768 20 1 0 -3.785264 -0.291177 1.883228 21 6 0 -1.253114 0.636938 1.862749 22 1 0 -0.253967 0.599720 2.303390 23 1 0 -1.739744 1.550919 2.208871 24 1 0 -1.802035 -0.200206 2.290294 25 6 0 -2.734747 2.451517 -0.189768 26 1 0 -3.566582 2.807971 -0.799155 27 1 0 -2.993758 2.652955 0.852398 28 6 0 -1.495061 3.327481 -0.598736 29 1 0 -1.364231 3.227858 -1.679731 30 1 0 -1.673897 4.372479 -0.339462 31 6 0 0.099348 1.448278 -0.256076 32 1 0 -0.026344 1.303363 -1.332867 33 6 0 -0.358687 2.756287 0.126861 34 6 0 0.168756 3.470138 1.297876 35 1 0 -0.589690 4.093025 1.777700 36 1 0 0.678770 2.832555 2.019230 37 1 0 0.922858 4.169598 0.896632 38 6 0 1.500402 1.017237 0.204002 39 1 0 1.454663 0.440837 1.132224 40 7 0 -6.395147 -3.214287 -0.342793 41 1 0 -7.007057 -3.084773 -1.141939 42 1 0 -6.041181 -4.163131 -0.400984 43 1 0 -6.982748 -3.174170 0.483496 44 1 0 -4.111822 -2.053746 -0.475700 45 1 0 2.090801 1.908478 0.437333 46 6 0 2.270844 0.203219 -0.849504 47 1 0 1.781782 -0.760022 -1.008563 48 1 0 2.244065 0.736405 -1.807620 49 6 0 3.710984 -0.017077 -0.437077 50 6 0 4.670454 1.061376 -0.849361 51 1 0 4.351242 2.043939 -0.480966 52 1 0 5.686571 0.895809 -0.495285 53 1 0 4.707132 1.130639 -1.941081 54 6 0 4.028770 -1.121857 0.254705 55 1 0 3.242898 -1.846769 0.456321 56 6 0 5.364322 -1.502922 0.786228 57 1 0 5.320964 -1.699154 1.859332 58 1 0 6.135195 -0.758724 0.597644 59 17 0 5.934056 -3.044153 0.038049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3566999 0.1067779 0.0881884 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9620375333 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000054 0.000045 0.000256 Rot= 1.000000 0.000017 0.000029 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98341522 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17321061D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006194 -0.000044046 -0.000339254 2 6 0.000142727 0.000010021 0.000136254 3 6 0.000040376 0.000221505 -0.000038373 4 6 -0.000222882 0.000049477 -0.000116003 5 6 -0.000036806 -0.000031429 0.000006865 6 6 0.000073955 -0.000166946 0.000086579 7 1 -0.000100643 -0.000035466 0.000056165 8 1 0.000006305 0.000017515 0.000080118 9 1 0.000148883 -0.000026021 0.000081171 10 1 -0.000017411 0.000004987 -0.000014253 11 1 0.000008930 -0.000019390 0.000092783 12 1 -0.000032457 -0.000014416 -0.000011895 13 6 0.000274527 0.000059796 -0.000188623 14 1 -0.000036873 0.000012627 0.000127786 15 1 -0.000124917 -0.000164518 0.000031180 16 1 -0.000067490 0.000055765 0.000015793 17 6 -0.000080588 0.000332261 0.000011547 18 1 0.000131553 -0.000174251 -0.000000726 19 1 -0.000118388 -0.000095462 0.000013553 20 1 -0.000008469 -0.000023683 0.000016530 21 6 -0.000091633 -0.000014249 -0.000072649 22 1 0.000089794 -0.000018088 0.000048468 23 1 -0.000016552 0.000054255 0.000000512 24 1 0.000014528 0.000007578 0.000014951 25 6 0.000263365 -0.000039353 -0.000415799 26 1 -0.000001568 0.000003743 0.000028920 27 1 -0.000130903 0.000039163 0.000285042 28 6 -0.000103384 0.000172800 -0.000221393 29 1 -0.000034325 -0.000024290 0.000128305 30 1 -0.000048081 -0.000057548 -0.000028141 31 6 -0.000046729 0.000042639 -0.000050094 32 1 0.000012738 0.000026428 0.000117326 33 6 0.000062421 -0.000302672 -0.000033615 34 6 0.000083327 -0.000006747 0.000281924 35 1 0.000008980 -0.000015517 -0.000014337 36 1 -0.000120787 0.000192877 -0.000278869 37 1 0.000000778 -0.000014510 0.000057622 38 6 -0.000130365 -0.000204761 -0.000155558 39 1 0.000013369 -0.000046072 -0.000009891 40 7 -0.000497489 0.000114371 0.000029143 41 1 0.000281223 -0.000027974 0.000395313 42 1 -0.000006940 0.000009662 0.000053094 43 1 0.000210933 -0.000075908 -0.000378195 44 1 0.000074293 0.000085573 -0.000036033 45 1 0.000176251 0.000283945 0.000106741 46 6 0.000108701 0.000200437 0.000376248 47 1 -0.000211124 -0.000296572 -0.000064145 48 1 -0.000008467 0.000069794 -0.000155105 49 6 -0.000005960 -0.000156154 0.000213148 50 6 -0.000294697 0.000274122 0.000839541 51 1 0.000084826 -0.000358382 -0.000234748 52 1 0.000236142 0.000018234 0.000132235 53 1 0.000062186 0.000138875 -0.000600999 54 6 0.000371049 0.000546728 -0.000206887 55 1 -0.000521709 -0.000473985 0.000051589 56 6 0.000129496 0.000056585 0.000474148 57 1 0.000023878 0.000136459 -0.000324601 58 1 -0.000170299 -0.000155305 0.000042770 59 17 0.000146211 -0.000154506 -0.000443180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839541 RMS 0.000185377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt390 Step number 1 out of a maximum of 20 Point Number: 390 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13972 NET REACTION COORDINATE UP TO THIS POINT = 55.90727 # OF POINTS ALONG THE PATH = 390 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.698741 0.050581 -0.302762 2 6 0 -2.441456 0.980629 -0.435912 3 6 0 -1.187646 0.509951 0.341504 4 6 0 -0.841545 -0.931223 -0.057076 5 6 0 -2.044009 -1.860186 0.152372 6 6 0 -3.256364 -1.386934 -0.634406 7 1 0 -2.170633 0.884534 -1.498266 8 1 0 -0.566500 -0.959904 -1.117429 9 1 0 0.018459 -1.289615 0.516395 10 1 0 -1.752796 -2.862776 -0.176502 11 1 0 -2.281504 -1.956248 1.216738 12 1 0 -3.019093 -1.437222 -1.706363 13 6 0 -4.735162 0.466660 -1.359421 14 1 0 -4.289414 0.545667 -2.356530 15 1 0 -5.519046 -0.293954 -1.407098 16 1 0 -5.221638 1.416943 -1.121878 17 6 0 -4.392658 0.103127 1.065189 18 1 0 -4.700956 1.118276 1.330707 19 1 0 -5.296244 -0.509922 1.018731 20 1 0 -3.786521 -0.287658 1.882389 21 6 0 -1.253738 0.639771 1.863013 22 1 0 -0.254965 0.605640 2.304943 23 1 0 -1.743383 1.553241 2.207055 24 1 0 -1.801214 -0.197971 2.291417 25 6 0 -2.734328 2.451718 -0.192758 26 1 0 -3.565661 2.807017 -0.803574 27 1 0 -2.996445 2.654410 0.849495 28 6 0 -1.494931 3.327467 -0.601402 29 1 0 -1.363431 3.225679 -1.681740 30 1 0 -1.674824 4.372494 -0.343954 31 6 0 0.099506 1.448990 -0.255539 32 1 0 -0.025849 1.303510 -1.331880 33 6 0 -0.359056 2.756386 0.126323 34 6 0 0.166529 3.471869 1.297588 35 1 0 -0.592821 4.094302 1.776067 36 1 0 0.676543 2.835940 2.018722 37 1 0 0.920114 4.171621 0.896278 38 6 0 1.500150 1.017738 0.204975 39 1 0 1.453578 0.439777 1.132536 40 7 0 -6.395092 -3.214314 -0.339020 41 1 0 -7.006543 -3.086513 -1.137119 42 1 0 -6.038587 -4.162271 -0.395895 43 1 0 -6.981419 -3.174964 0.487132 44 1 0 -4.111058 -2.053721 -0.474888 45 1 0 2.090376 1.909779 0.441130 46 6 0 2.271149 0.204954 -0.848094 47 1 0 1.780469 -0.757983 -1.010769 48 1 0 2.246714 0.740642 -1.805770 49 6 0 3.710150 -0.017445 -0.433840 50 6 0 4.671090 1.063020 -0.839447 51 1 0 4.347146 2.044795 -0.477406 52 1 0 5.683899 0.902230 -0.473358 53 1 0 4.721580 1.132949 -1.932386 54 6 0 4.027000 -1.124832 0.253957 55 1 0 3.239869 -1.853310 0.448899 56 6 0 5.362212 -1.506925 0.786817 57 1 0 5.317220 -1.707656 1.858320 58 1 0 6.132151 -0.762003 0.602454 59 17 0 5.935681 -3.044668 0.032369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3566040 0.1067814 0.0881774 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9077695752 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000041 0.000024 0.000216 Rot= 1.000000 0.000025 0.000027 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98342845 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17404130D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081228 0.000061890 0.000227910 2 6 -0.000212688 -0.000140266 0.000052745 3 6 -0.000104175 0.000029144 -0.000157198 4 6 0.000264412 0.000002346 0.000212938 5 6 -0.000006744 0.000086009 0.000129058 6 6 0.000147182 0.000218708 -0.000148208 7 1 0.000137284 0.000026456 -0.000062653 8 1 -0.000002851 -0.000006096 -0.000056943 9 1 -0.000154601 -0.000016825 -0.000096493 10 1 0.000006190 -0.000016739 -0.000011523 11 1 0.000021797 0.000001681 -0.000026800 12 1 0.000022319 0.000017993 0.000052332 13 6 -0.000067944 -0.000186364 -0.000066106 14 1 -0.000021903 0.000024276 -0.000036797 15 1 0.000150599 0.000186896 -0.000026314 16 1 0.000029298 -0.000125592 0.000026124 17 6 0.000060163 -0.000206182 -0.000260442 18 1 -0.000095314 0.000251198 0.000045318 19 1 -0.000049486 0.000063980 -0.000017512 20 1 0.000121637 -0.000096439 0.000075033 21 6 -0.000313438 0.000112833 0.000119773 22 1 0.000047743 -0.000013054 -0.000022444 23 1 0.000106123 -0.000081078 0.000009243 24 1 0.000025739 0.000022087 -0.000001231 25 6 -0.000279516 0.000027151 0.000232350 26 1 0.000011994 -0.000010427 0.000001482 27 1 0.000160139 -0.000054651 -0.000324650 28 6 0.000114856 -0.000229438 0.000105398 29 1 0.000046765 0.000030579 -0.000100679 30 1 0.000035677 0.000072316 0.000038349 31 6 0.000074170 -0.000263479 -0.000026303 32 1 -0.000015565 -0.000026564 -0.000147246 33 6 -0.000225711 0.000515852 -0.000001444 34 6 -0.000157835 0.000122222 -0.000408742 35 1 -0.000090443 0.000035527 0.000053158 36 1 0.000180743 -0.000229739 0.000263110 37 1 0.000041930 0.000064294 0.000004131 38 6 0.000120083 0.000323769 0.000557832 39 1 0.000005684 0.000087405 -0.000126255 40 7 0.000623879 -0.000122683 0.000421756 41 1 -0.000385562 0.000068887 -0.000485015 42 1 -0.000002805 0.000036434 -0.000056111 43 1 -0.000248259 0.000038365 0.000215478 44 1 -0.000171752 -0.000195861 0.000095541 45 1 -0.000154057 -0.000354742 -0.000114740 46 6 -0.000087780 -0.000055878 -0.000512643 47 1 0.000102271 0.000240239 0.000086091 48 1 0.000015338 -0.000186710 0.000221807 49 6 0.000273043 0.000218182 -0.000076511 50 6 0.000247800 -0.000163435 -0.000223731 51 1 -0.000378630 0.000394931 0.000157932 52 1 0.000151634 -0.000131400 0.000039395 53 1 -0.000210773 -0.000296664 0.000512264 54 6 -0.000327451 -0.000552551 0.000015081 55 1 0.000516052 0.000488617 -0.000040838 56 6 -0.000399513 -0.000452355 -0.000086192 57 1 -0.000012326 0.000000669 0.000089769 58 1 0.000215008 0.000264655 -0.000043343 59 17 0.000018338 0.000079622 -0.000296290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623879 RMS 0.000196986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt391 Step number 1 out of a maximum of 20 Point Number: 391 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14367 NET REACTION COORDINATE UP TO THIS POINT = 56.05093 # OF POINTS ALONG THE PATH = 391 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.698471 0.050400 -0.303476 2 6 0 -2.442106 0.980575 -0.436226 3 6 0 -1.188829 0.510340 0.342190 4 6 0 -0.840845 -0.930543 -0.055407 5 6 0 -2.043529 -1.859404 0.153661 6 6 0 -3.255414 -1.386823 -0.634314 7 1 0 -2.168412 0.884123 -1.498254 8 1 0 -0.565353 -0.959662 -1.115649 9 1 0 0.018309 -1.288721 0.518777 10 1 0 -1.752055 -2.862295 -0.174234 11 1 0 -2.281530 -1.954861 1.218068 12 1 0 -3.017013 -1.437465 -1.705826 13 6 0 -4.733707 0.465454 -1.361351 14 1 0 -4.287458 0.542268 -2.358662 15 1 0 -5.518126 -0.293610 -1.408355 16 1 0 -5.218973 1.416354 -1.125284 17 6 0 -4.393356 0.103703 1.063636 18 1 0 -4.704710 1.119420 1.326665 19 1 0 -5.295975 -0.510537 1.017256 20 1 0 -3.786717 -0.284122 1.882265 21 6 0 -1.256557 0.640481 1.863871 22 1 0 -0.257331 0.609519 2.305719 23 1 0 -1.748297 1.552717 2.207648 24 1 0 -1.801417 -0.198674 2.292964 25 6 0 -2.735424 2.451958 -0.194380 26 1 0 -3.566021 2.807018 -0.805902 27 1 0 -2.996531 2.655454 0.846743 28 6 0 -1.495132 3.327286 -0.602855 29 1 0 -1.362633 3.225528 -1.683320 30 1 0 -1.674783 4.372701 -0.345897 31 6 0 0.099316 1.448414 -0.254960 32 1 0 -0.025053 1.301568 -1.331735 33 6 0 -0.359455 2.757845 0.125270 34 6 0 0.166043 3.473653 1.296184 35 1 0 -0.592403 4.098636 1.772552 36 1 0 0.673096 2.836694 2.019742 37 1 0 0.922655 4.170457 0.895758 38 6 0 1.499837 1.017587 0.207248 39 1 0 1.453125 0.438265 1.133147 40 7 0 -6.393879 -3.214607 -0.335842 41 1 0 -7.009191 -3.090610 -1.133443 42 1 0 -6.035146 -4.161880 -0.391044 43 1 0 -6.979295 -3.175205 0.491771 44 1 0 -4.110091 -2.054948 -0.473777 45 1 0 2.089327 1.908186 0.444416 46 6 0 2.272680 0.206214 -0.847649 47 1 0 1.783045 -0.755899 -1.011131 48 1 0 2.249451 0.742482 -1.803743 49 6 0 3.711312 -0.016882 -0.431666 50 6 0 4.672202 1.064005 -0.833330 51 1 0 4.328833 2.048286 -0.491639 52 1 0 5.677178 0.918096 -0.441160 53 1 0 4.744490 1.115254 -1.922790 54 6 0 4.026541 -1.127347 0.252664 55 1 0 3.240041 -1.854018 0.445439 56 6 0 5.360531 -1.510908 0.787215 57 1 0 5.312492 -1.715453 1.858282 58 1 0 6.131636 -0.763554 0.608641 59 17 0 5.936013 -3.044666 0.028218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3565494 0.1067857 0.0881722 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8931025299 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000007 -0.000023 0.000231 Rot= 1.000000 0.000029 0.000026 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98343230 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17406206D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016920 -0.000000957 0.000010086 2 6 0.000267956 -0.000067916 -0.000283832 3 6 0.000156836 0.000179703 0.000031264 4 6 -0.000247043 -0.000040218 0.000074987 5 6 0.000089919 -0.000026281 0.000156078 6 6 -0.000170367 -0.000327366 0.000241799 7 1 -0.000147191 0.000039196 0.000118362 8 1 0.000024504 -0.000002088 -0.000035218 9 1 0.000038991 -0.000015910 0.000018318 10 1 -0.000008323 0.000004448 -0.000017709 11 1 0.000000895 0.000011341 -0.000096405 12 1 -0.000039748 -0.000028879 -0.000037457 13 6 0.000200119 0.000023773 -0.000247767 14 1 -0.000051231 0.000049066 0.000127862 15 1 -0.000170783 -0.000177227 -0.000022260 16 1 -0.000080479 0.000072277 0.000008592 17 6 -0.000050556 0.000299459 0.000013365 18 1 0.000126083 -0.000194150 -0.000012876 19 1 -0.000070437 -0.000063632 0.000016654 20 1 -0.000062935 -0.000021067 -0.000069534 21 6 0.000161466 0.000097177 0.000077675 22 1 -0.000118020 -0.000035817 -0.000029320 23 1 0.000030671 0.000024574 -0.000004799 24 1 0.000033318 0.000044812 -0.000067581 25 6 0.000368871 -0.000161857 -0.000346666 26 1 -0.000092490 0.000032284 -0.000056758 27 1 -0.000127485 0.000062043 0.000371200 28 6 -0.000073905 0.000155557 -0.000177296 29 1 -0.000033336 -0.000014027 0.000038660 30 1 -0.000026771 -0.000046457 -0.000020945 31 6 -0.000189072 0.000567830 0.000109967 32 1 -0.000013934 0.000062389 0.000195485 33 6 0.000177187 -0.000753001 -0.000062579 34 6 0.000034102 -0.000186290 0.000006109 35 1 -0.000119360 0.000077947 0.000077109 36 1 -0.000037251 0.000076192 -0.000114945 37 1 0.000089279 0.000098273 -0.000021399 38 6 -0.000062280 -0.000365429 -0.000612306 39 1 -0.000057993 -0.000158457 0.000203271 40 7 -0.000494838 0.000088740 -0.000052028 41 1 0.000431820 -0.000126870 0.000450741 42 1 -0.000040620 0.000039914 -0.000106748 43 1 0.000092751 0.000014652 -0.000188636 44 1 0.000238463 0.000240254 -0.000139389 45 1 0.000230965 0.000387921 0.000102153 46 6 0.000118810 0.000285688 0.000683084 47 1 -0.000259661 -0.000337059 -0.000081176 48 1 -0.000057668 0.000226036 -0.000357396 49 6 -0.000128396 -0.000703581 0.000321503 50 6 -0.000507490 0.000674481 0.002275880 51 1 0.000223438 -0.000410774 -0.000431754 52 1 0.000358852 -0.000087508 -0.000022235 53 1 0.000031995 0.000151583 -0.001561609 54 6 0.000521690 0.000942001 -0.000195579 55 1 -0.000467304 -0.000451729 0.000085287 56 6 0.000263951 0.000380595 0.000184388 57 1 0.000013691 -0.000023036 -0.000159396 58 1 -0.000498938 -0.000454843 0.000020319 59 17 0.000162364 -0.000127778 -0.000386600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275880 RMS 0.000312405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt392 Step number 1 out of a maximum of 20 Point Number: 392 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14237 NET REACTION COORDINATE UP TO THIS POINT = 56.19330 # OF POINTS ALONG THE PATH = 392 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.698281 0.050541 -0.302915 2 6 0 -2.440965 0.980030 -0.438341 3 6 0 -1.187812 0.511020 0.341405 4 6 0 -0.840967 -0.930826 -0.054359 5 6 0 -2.043418 -1.859562 0.154966 6 6 0 -3.255545 -1.387402 -0.632745 7 1 0 -2.169021 0.883039 -1.500147 8 1 0 -0.564984 -0.961126 -1.114662 9 1 0 0.017875 -1.288925 0.520316 10 1 0 -1.751786 -2.862155 -0.173532 11 1 0 -2.281941 -1.955275 1.218849 12 1 0 -3.017652 -1.438481 -1.704491 13 6 0 -4.734272 0.464355 -1.361543 14 1 0 -4.287829 0.540778 -2.358680 15 1 0 -5.518566 -0.295588 -1.407949 16 1 0 -5.220323 1.415648 -1.126708 17 6 0 -4.392761 0.104708 1.064078 18 1 0 -4.701865 1.119826 1.328164 19 1 0 -5.295901 -0.508625 1.017867 20 1 0 -3.787033 -0.284939 1.881654 21 6 0 -1.255165 0.643006 1.862985 22 1 0 -0.255913 0.614156 2.304565 23 1 0 -1.748982 1.554579 2.205947 24 1 0 -1.798358 -0.197405 2.292670 25 6 0 -2.734617 2.451265 -0.196873 26 1 0 -3.565128 2.805785 -0.809476 27 1 0 -2.998059 2.655066 0.844654 28 6 0 -1.494658 3.327038 -0.604240 29 1 0 -1.361763 3.225377 -1.684564 30 1 0 -1.674769 4.372167 -0.347011 31 6 0 0.099902 1.450130 -0.255446 32 1 0 -0.024799 1.304020 -1.331753 33 6 0 -0.359569 2.756843 0.125154 34 6 0 0.165216 3.473401 1.295987 35 1 0 -0.592166 4.101779 1.770526 36 1 0 0.669473 2.836791 2.021169 37 1 0 0.924791 4.167314 0.895319 38 6 0 1.500070 1.017949 0.206395 39 1 0 1.451556 0.436850 1.131977 40 7 0 -6.394071 -3.215352 -0.334933 41 1 0 -7.007812 -3.091972 -1.132241 42 1 0 -6.035760 -4.162827 -0.390000 43 1 0 -6.978414 -3.174810 0.492970 44 1 0 -4.110065 -2.053923 -0.473300 45 1 0 2.090283 1.908681 0.446629 46 6 0 2.272363 0.207687 -0.847209 47 1 0 1.779955 -0.753747 -1.014587 48 1 0 2.252078 0.746506 -1.803555 49 6 0 3.709703 -0.017645 -0.428599 50 6 0 4.670829 1.066259 -0.825526 51 1 0 4.312802 2.052679 -0.511572 52 1 0 5.669612 0.936195 -0.409571 53 1 0 4.770517 1.103854 -1.919126 54 6 0 4.025652 -1.127437 0.254695 55 1 0 3.238814 -1.857108 0.444579 56 6 0 5.359503 -1.512674 0.787226 57 1 0 5.313081 -1.720507 1.857468 58 1 0 6.128272 -0.766515 0.607311 59 17 0 5.936206 -3.045448 0.024680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3565033 0.1068063 0.0881759 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9555602148 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000005 0.000033 0.000055 Rot= 1.000000 0.000014 0.000012 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98342933 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17468110D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076867 -0.000109322 -0.000486831 2 6 -0.000217541 0.000064184 0.000546345 3 6 -0.000151767 -0.000006523 -0.000048243 4 6 0.000146136 0.000141142 -0.000126307 5 6 -0.000129481 0.000012395 -0.000045889 6 6 0.000282544 0.000382075 -0.000197271 7 1 0.000075452 -0.000086106 -0.000134076 8 1 -0.000014727 0.000002448 0.000087907 9 1 0.000070147 -0.000015477 0.000019899 10 1 0.000012554 -0.000035528 0.000028349 11 1 0.000040956 -0.000007835 0.000166620 12 1 0.000021672 0.000006797 0.000031797 13 6 0.000094213 0.000023367 0.000020003 14 1 -0.000041263 0.000013488 0.000054281 15 1 0.000075494 0.000055468 -0.000006498 16 1 0.000048293 -0.000178403 0.000021155 17 6 0.000029041 -0.000094689 -0.000271295 18 1 -0.000096867 0.000347004 0.000082223 19 1 -0.000164289 -0.000027458 -0.000037761 20 1 0.000257727 -0.000146235 0.000284777 21 6 -0.000297251 -0.000187113 0.000099022 22 1 -0.000060565 -0.000026754 -0.000003476 23 1 0.000091718 -0.000061019 -0.000015375 24 1 0.000119715 0.000253728 -0.000096676 25 6 -0.000195054 0.000139423 0.000032397 26 1 0.000076308 -0.000023216 0.000065527 27 1 0.000105686 -0.000073796 -0.000235544 28 6 0.000008083 -0.000091883 0.000034382 29 1 0.000044574 0.000006047 -0.000004307 30 1 -0.000002652 0.000021373 -0.000010680 31 6 0.000273414 -0.000700228 -0.000140285 32 1 -0.000014557 -0.000071603 -0.000162741 33 6 -0.000197782 0.000807245 0.000055303 34 6 -0.000115174 0.000251472 -0.000053204 35 1 0.000052478 -0.000135832 -0.000090119 36 1 0.000110311 -0.000099723 0.000080503 37 1 -0.000037607 -0.000003412 0.000032420 38 6 -0.000139638 0.000247718 0.000654105 39 1 0.000012273 0.000143944 -0.000148811 40 7 0.000442781 -0.000208135 0.000450859 41 1 -0.000331055 0.000118997 -0.000294275 42 1 0.000003860 0.000088015 0.000004958 43 1 -0.000126737 0.000022513 -0.000061100 44 1 -0.000301963 -0.000329936 0.000146747 45 1 -0.000139650 -0.000215959 -0.000089478 46 6 -0.000027422 -0.000288591 -0.000726372 47 1 0.000217298 0.000283330 0.000096965 48 1 0.000037500 -0.000237364 0.000366133 49 6 0.000302320 0.000976670 -0.000314994 50 6 0.000862234 -0.000151767 -0.001523620 51 1 -0.000219961 0.000303210 0.000243117 52 1 -0.000374843 -0.000048661 -0.000144363 53 1 -0.000512855 -0.000420692 0.001905991 54 6 -0.000598569 -0.001096731 0.000105396 55 1 0.000293826 0.000365861 -0.000057951 56 6 -0.000364948 -0.000662609 0.000168619 57 1 0.000022028 0.000081250 -0.000016207 58 1 0.000649195 0.000539427 -0.000002420 59 17 -0.000082482 0.000144008 -0.000339629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905991 RMS 0.000316792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt393 Step number 1 out of a maximum of 20 Point Number: 393 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13741 NET REACTION COORDINATE UP TO THIS POINT = 56.33071 # OF POINTS ALONG THE PATH = 393 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.698222 0.049973 -0.305180 2 6 0 -2.441782 0.980364 -0.436776 3 6 0 -1.188813 0.511512 0.342878 4 6 0 -0.840956 -0.930065 -0.052970 5 6 0 -2.043560 -1.859100 0.156177 6 6 0 -3.255071 -1.387786 -0.633248 7 1 0 -2.168439 0.881750 -1.498602 8 1 0 -0.564042 -0.960437 -1.112660 9 1 0 0.017716 -1.287893 0.522393 10 1 0 -1.751590 -2.862304 -0.170689 11 1 0 -2.281634 -1.953739 1.220770 12 1 0 -3.016807 -1.440847 -1.704745 13 6 0 -4.733449 0.463831 -1.363323 14 1 0 -4.287556 0.539512 -2.360577 15 1 0 -5.518216 -0.295744 -1.408629 16 1 0 -5.218610 1.415112 -1.128299 17 6 0 -4.392789 0.104804 1.062237 18 1 0 -4.703206 1.120570 1.325419 19 1 0 -5.295662 -0.509363 1.016920 20 1 0 -3.785508 -0.282999 1.880897 21 6 0 -1.256181 0.643830 1.864218 22 1 0 -0.256598 0.616760 2.304870 23 1 0 -1.750717 1.555396 2.206459 24 1 0 -1.797251 -0.196370 2.295378 25 6 0 -2.735324 2.452095 -0.197896 26 1 0 -3.565221 2.806032 -0.811301 27 1 0 -2.998721 2.657008 0.842867 28 6 0 -1.494910 3.327085 -0.605787 29 1 0 -1.361071 3.223759 -1.685960 30 1 0 -1.675560 4.372577 -0.350519 31 6 0 0.099016 1.448660 -0.255257 32 1 0 -0.025303 1.301483 -1.331829 33 6 0 -0.359838 2.758451 0.124036 34 6 0 0.164696 3.474459 1.295054 35 1 0 -0.592210 4.104196 1.767038 36 1 0 0.666477 2.836910 2.021495 37 1 0 0.926711 4.165788 0.895380 38 6 0 1.499094 1.017633 0.207769 39 1 0 1.450607 0.435624 1.131835 40 7 0 -6.393137 -3.215644 -0.332229 41 1 0 -7.008086 -3.093607 -1.129611 42 1 0 -6.032727 -4.162293 -0.386374 43 1 0 -6.976977 -3.176358 0.495734 44 1 0 -4.110173 -2.055347 -0.471552 45 1 0 2.087794 1.908292 0.448937 46 6 0 2.274532 0.208744 -0.847320 47 1 0 1.783556 -0.752223 -1.015521 48 1 0 2.255462 0.747946 -1.802036 49 6 0 3.711514 -0.016065 -0.425815 50 6 0 4.672810 1.066879 -0.820947 51 1 0 4.296785 2.056179 -0.529815 52 1 0 5.663419 0.950368 -0.382024 53 1 0 4.787412 1.080110 -1.907863 54 6 0 4.024848 -1.130256 0.253796 55 1 0 3.237598 -1.858605 0.440911 56 6 0 5.358555 -1.515975 0.788563 57 1 0 5.310141 -1.726734 1.858119 58 1 0 6.129572 -0.767139 0.614364 59 17 0 5.936154 -3.045066 0.020935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3564453 0.1068065 0.0881704 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9013410705 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000006 -0.000075 0.000196 Rot= 1.000000 0.000035 0.000018 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98342466 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17315630D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013127 0.000128539 0.000590080 2 6 0.000139174 -0.000179457 -0.000616110 3 6 0.000062475 -0.000013450 -0.000171354 4 6 -0.000090272 -0.000096736 0.000215037 5 6 0.000129200 -0.000021897 0.000138567 6 6 -0.000277065 -0.000367423 0.000215215 7 1 0.000064788 0.000130891 0.000067924 8 1 -0.000005631 0.000011221 -0.000134914 9 1 -0.000003777 0.000021496 -0.000010372 10 1 -0.000007886 0.000075003 0.000008584 11 1 -0.000052433 0.000041943 -0.000191340 12 1 0.000006702 -0.000007432 0.000016037 13 6 -0.000060069 -0.000167325 -0.000073749 14 1 0.000007631 0.000022464 -0.000046621 15 1 0.000076362 0.000083566 -0.000067030 16 1 -0.000073775 0.000024753 0.000012840 17 6 0.000035655 -0.000022159 0.000159810 18 1 0.000065018 -0.000084121 -0.000056528 19 1 -0.000024521 0.000006455 0.000031874 20 1 -0.000180949 0.000047621 -0.000243992 21 6 0.000020435 0.000305442 0.000019202 22 1 0.000016053 -0.000008037 0.000090137 23 1 0.000100819 -0.000120663 0.000003380 24 1 -0.000147503 -0.000083996 -0.000017820 25 6 0.000030825 -0.000168831 -0.000044999 26 1 -0.000014828 0.000002125 -0.000002800 27 1 -0.000004908 0.000049877 0.000096031 28 6 0.000020882 0.000063969 -0.000237288 29 1 -0.000045646 0.000019267 0.000048049 30 1 0.000017545 0.000050632 0.000021913 31 6 -0.000162626 0.000645601 0.000111230 32 1 -0.000003328 0.000008198 0.000100937 33 6 0.000114014 -0.000825178 -0.000132845 34 6 0.000065000 -0.000101597 -0.000165202 35 1 -0.000163896 0.000147579 0.000163706 36 1 0.000019814 -0.000010410 -0.000015801 37 1 0.000079015 0.000157555 -0.000015121 38 6 0.000098463 -0.000153963 -0.000520184 39 1 0.000006798 -0.000143237 0.000231926 40 7 0.000235769 -0.000085144 -0.000044701 41 1 0.000040230 -0.000030360 0.000125225 42 1 0.000010667 0.000022540 -0.000137050 43 1 -0.000298491 0.000108025 0.000159393 44 1 0.000324376 0.000279534 -0.000149647 45 1 0.000117333 0.000101105 0.000033316 46 6 0.000037776 0.000189403 0.000704720 47 1 -0.000075526 -0.000214041 -0.000041591 48 1 -0.000040310 0.000215156 -0.000290846 49 6 -0.000427926 -0.001075463 0.000723300 50 6 -0.000555020 0.000682990 0.002369257 51 1 0.000743618 -0.000915186 -0.000383139 52 1 -0.000345707 0.000187656 -0.000392038 53 1 0.000413802 0.000416392 -0.001684684 54 6 0.000326688 0.000968536 -0.000128711 55 1 -0.000099798 -0.000144339 -0.000028784 56 6 0.000275164 0.000491462 -0.000097285 57 1 -0.000047694 -0.000083363 -0.000001350 58 1 -0.000631048 -0.000556763 0.000027952 59 17 0.000125418 -0.000026427 -0.000341747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369257 RMS 0.000337695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt394 Step number 1 out of a maximum of 20 Point Number: 394 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13259 NET REACTION COORDINATE UP TO THIS POINT = 56.46330 # OF POINTS ALONG THE PATH = 394 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.697348 0.050230 -0.304341 2 6 0 -2.440766 0.979667 -0.440088 3 6 0 -1.188611 0.511723 0.341160 4 6 0 -0.840308 -0.930064 -0.052759 5 6 0 -2.042872 -1.858624 0.157646 6 6 0 -3.254395 -1.387955 -0.631874 7 1 0 -2.166231 0.881691 -1.501404 8 1 0 -0.564060 -0.961318 -1.112916 9 1 0 0.018518 -1.286979 0.522885 10 1 0 -1.750922 -2.862014 -0.168143 11 1 0 -2.281623 -1.951799 1.221934 12 1 0 -3.015370 -1.441055 -1.703161 13 6 0 -4.732159 0.462831 -1.363979 14 1 0 -4.285568 0.537551 -2.361209 15 1 0 -5.516959 -0.296202 -1.409711 16 1 0 -5.217534 1.414595 -1.130051 17 6 0 -4.393330 0.105638 1.062064 18 1 0 -4.703157 1.121376 1.324695 19 1 0 -5.296502 -0.507744 1.015773 20 1 0 -3.787787 -0.283017 1.880386 21 6 0 -1.258759 0.644770 1.862860 22 1 0 -0.259550 0.619445 2.305905 23 1 0 -1.754598 1.555329 2.204687 24 1 0 -1.799675 -0.196600 2.293292 25 6 0 -2.735048 2.451244 -0.200901 26 1 0 -3.564786 2.804749 -0.814709 27 1 0 -2.998751 2.656616 0.839641 28 6 0 -1.494706 3.326595 -0.608442 29 1 0 -1.360385 3.222979 -1.688405 30 1 0 -1.675329 4.372289 -0.353563 31 6 0 0.100056 1.449776 -0.255264 32 1 0 -0.023331 1.301450 -1.331684 33 6 0 -0.360279 2.757641 0.122990 34 6 0 0.163203 3.476008 1.293643 35 1 0 -0.594295 4.106170 1.765727 36 1 0 0.665272 2.839372 2.020803 37 1 0 0.924838 4.168020 0.893438 38 6 0 1.499356 1.017636 0.209775 39 1 0 1.448898 0.434283 1.133684 40 7 0 -6.393289 -3.215235 -0.328635 41 1 0 -7.011253 -3.096457 -1.124451 42 1 0 -6.031125 -4.161404 -0.382252 43 1 0 -6.976020 -3.175352 0.500726 44 1 0 -4.108890 -2.054883 -0.471403 45 1 0 2.089099 1.907328 0.453314 46 6 0 2.274464 0.209314 -0.843871 47 1 0 1.783112 -0.751523 -1.013978 48 1 0 2.257336 0.750156 -1.798661 49 6 0 3.710418 -0.016923 -0.421423 50 6 0 4.672245 1.067841 -0.811785 51 1 0 4.295608 2.056354 -0.530094 52 1 0 5.659879 0.955624 -0.366400 53 1 0 4.800525 1.081310 -1.902277 54 6 0 4.024691 -1.130611 0.256150 55 1 0 3.237566 -1.860681 0.440147 56 6 0 5.357456 -1.518855 0.789547 57 1 0 5.308253 -1.735689 1.858161 58 1 0 6.127202 -0.770383 0.618181 59 17 0 5.936482 -3.044829 0.014957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3565218 0.1068228 0.0881749 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0482819922 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000003 -0.000003 0.000186 Rot= 1.000000 0.000021 0.000020 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98344049 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17512436D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096556 -0.000214016 -0.000495364 2 6 0.000045379 0.000158236 0.000362812 3 6 -0.000042978 0.000080060 0.000305083 4 6 0.000001724 0.000017345 -0.000023824 5 6 0.000021324 -0.000031447 0.000075757 6 6 0.000193269 0.000070933 -0.000003509 7 1 -0.000158708 -0.000098244 -0.000044612 8 1 0.000006086 -0.000030602 0.000063541 9 1 -0.000003161 -0.000003489 -0.000035583 10 1 -0.000001456 -0.000028291 -0.000001364 11 1 0.000019216 -0.000024356 -0.000003080 12 1 -0.000014094 0.000023233 -0.000030570 13 6 0.000007831 0.000132727 -0.000080046 14 1 -0.000017843 0.000045932 0.000094541 15 1 -0.000059924 -0.000101552 -0.000005027 16 1 0.000001867 -0.000117756 -0.000046986 17 6 0.000041633 0.000160105 -0.000228726 18 1 0.000017865 0.000096673 0.000045320 19 1 -0.000094789 -0.000038385 -0.000062264 20 1 0.000149435 -0.000097115 0.000257955 21 6 0.000367095 -0.000169733 0.000116205 22 1 -0.000297017 -0.000071721 -0.000126639 23 1 -0.000056314 0.000093030 -0.000025374 24 1 0.000072878 0.000224095 -0.000141218 25 6 0.000134685 0.000053836 -0.000225715 26 1 -0.000039654 0.000023012 -0.000005621 27 1 -0.000034933 -0.000033712 0.000114141 28 6 0.000046127 -0.000132178 -0.000029454 29 1 0.000013176 0.000004488 -0.000017968 30 1 0.000024988 -0.000039114 0.000023568 31 6 0.000116469 -0.000278393 0.000028922 32 1 0.000020801 0.000023319 0.000013650 33 6 0.000006362 0.000537718 0.000024951 34 6 -0.000068419 0.000027157 -0.000042480 35 1 0.000082052 -0.000175434 -0.000104990 36 1 0.000017422 0.000056908 -0.000020810 37 1 -0.000075954 -0.000040598 0.000035735 38 6 -0.000199071 -0.000008639 0.000314143 39 1 -0.000028501 0.000129870 -0.000083291 40 7 -0.000178870 -0.000088013 0.000103494 41 1 0.000193127 -0.000018991 0.000183329 42 1 -0.000061388 0.000120605 -0.000045760 43 1 0.000037816 0.000002930 -0.000136932 44 1 -0.000150969 -0.000127479 0.000051929 45 1 -0.000072010 0.000014603 -0.000047237 46 6 0.000137490 -0.000031691 -0.000293668 47 1 -0.000021767 0.000004335 -0.000024218 48 1 -0.000016978 -0.000124953 0.000107303 49 6 0.000015089 0.000654613 0.000000998 50 6 0.000696573 -0.000456664 -0.001629084 51 1 -0.000219240 0.000579025 0.000373953 52 1 -0.000060055 -0.000025744 -0.000007787 53 1 -0.000347374 -0.000085388 0.001382598 54 6 -0.000305999 -0.000758462 0.000262781 55 1 0.000090377 0.000083842 -0.000017262 56 6 -0.000045144 -0.000344920 0.000222331 57 1 0.000025704 0.000062484 -0.000210229 58 1 0.000185224 0.000151457 0.000019826 59 17 -0.000019917 0.000164509 -0.000288179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629084 RMS 0.000236017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt395 Step number 1 out of a maximum of 20 Point Number: 395 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13119 NET REACTION COORDINATE UP TO THIS POINT = 56.59450 # OF POINTS ALONG THE PATH = 395 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.697644 0.049155 -0.306139 2 6 0 -2.440820 0.979332 -0.440184 3 6 0 -1.188595 0.512286 0.341661 4 6 0 -0.840320 -0.929803 -0.051908 5 6 0 -2.042409 -1.858708 0.158887 6 6 0 -3.253826 -1.389054 -0.631700 7 1 0 -2.167454 0.879524 -1.501694 8 1 0 -0.563806 -0.961604 -1.111791 9 1 0 0.018839 -1.286278 0.523278 10 1 0 -1.749938 -2.862389 -0.165654 11 1 0 -2.281241 -1.951013 1.223357 12 1 0 -3.014430 -1.443040 -1.702849 13 6 0 -4.732301 0.460580 -1.366138 14 1 0 -4.285234 0.532663 -2.363254 15 1 0 -5.517585 -0.298688 -1.409907 16 1 0 -5.216790 1.413078 -1.134695 17 6 0 -4.393209 0.106700 1.060389 18 1 0 -4.702300 1.122708 1.321827 19 1 0 -5.296604 -0.506055 1.014461 20 1 0 -3.788467 -0.281080 1.880215 21 6 0 -1.258632 0.646631 1.862718 22 1 0 -0.260366 0.621557 2.306173 23 1 0 -1.755639 1.558087 2.201873 24 1 0 -1.800555 -0.193717 2.293177 25 6 0 -2.734674 2.451092 -0.203299 26 1 0 -3.563806 2.804062 -0.818569 27 1 0 -2.999810 2.657106 0.836935 28 6 0 -1.494205 3.325903 -0.610648 29 1 0 -1.358946 3.221138 -1.690458 30 1 0 -1.675460 4.371718 -0.357082 31 6 0 0.099725 1.449486 -0.254738 32 1 0 -0.022405 1.301313 -1.331317 33 6 0 -0.360231 2.758848 0.121861 34 6 0 0.161143 3.477435 1.292582 35 1 0 -0.599207 4.102575 1.765358 36 1 0 0.667275 2.843830 2.018865 37 1 0 0.917287 4.174170 0.891589 38 6 0 1.498550 1.018342 0.211591 39 1 0 1.446980 0.435383 1.135168 40 7 0 -6.394116 -3.214971 -0.324212 41 1 0 -7.013518 -3.097544 -1.118429 42 1 0 -6.030503 -4.160296 -0.377878 43 1 0 -6.975395 -3.175471 0.505736 44 1 0 -4.108691 -2.056150 -0.470020 45 1 0 2.087338 1.908497 0.455828 46 6 0 2.275766 0.210955 -0.842746 47 1 0 1.783674 -0.749488 -1.014573 48 1 0 2.259651 0.752159 -1.796616 49 6 0 3.711720 -0.015545 -0.418307 50 6 0 4.675508 1.069884 -0.803817 51 1 0 4.305452 2.055936 -0.498627 52 1 0 5.665738 0.946341 -0.367779 53 1 0 4.789806 1.098488 -1.890471 54 6 0 4.023823 -1.133120 0.255534 55 1 0 3.236433 -1.863578 0.435644 56 6 0 5.355715 -1.523176 0.790137 57 1 0 5.304568 -1.745288 1.857369 58 1 0 6.125799 -0.772982 0.624645 59 17 0 5.936541 -3.044767 0.010418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3564581 0.1068227 0.0881623 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0247013276 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000061 0.000010 0.000246 Rot= 1.000000 0.000011 0.000022 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98345938 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17585607D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184591 0.000135737 0.000212729 2 6 -0.000017443 -0.000118192 -0.000203929 3 6 0.000043867 -0.000100167 -0.000173856 4 6 0.000048011 0.000042608 0.000074214 5 6 -0.000018742 0.000019559 0.000133563 6 6 -0.000078411 -0.000161080 0.000141594 7 1 0.000119180 0.000021164 0.000004856 8 1 -0.000016318 0.000018080 -0.000075752 9 1 0.000039451 -0.000039357 0.000073110 10 1 -0.000019736 0.000003659 -0.000027589 11 1 -0.000015942 -0.000001695 -0.000082505 12 1 -0.000034229 -0.000043685 -0.000022535 13 6 0.000035106 -0.000230320 -0.000119599 14 1 -0.000052030 0.000040147 0.000004311 15 1 0.000123679 0.000130125 -0.000040619 16 1 -0.000082536 0.000008403 0.000039850 17 6 0.000044702 -0.000108852 -0.000087042 18 1 -0.000059982 0.000251500 0.000030385 19 1 -0.000228747 -0.000104237 0.000019192 20 1 0.000094056 -0.000071733 -0.000012709 21 6 -0.000332205 0.000203632 0.000019212 22 1 0.000063022 -0.000028301 0.000066434 23 1 0.000168718 -0.000162234 0.000063508 24 1 0.000006934 0.000082178 -0.000000497 25 6 -0.000208668 -0.000006608 -0.000095857 26 1 0.000033415 -0.000007689 0.000086113 27 1 0.000019270 0.000057900 0.000002114 28 6 -0.000013488 0.000154342 -0.000251823 29 1 -0.000015282 0.000018940 0.000024417 30 1 -0.000011928 0.000045424 0.000006643 31 6 -0.000011876 0.000264636 -0.000009668 32 1 -0.000009495 -0.000040297 0.000010516 33 6 -0.000003870 -0.000489852 0.000021087 34 6 -0.000073580 0.000052830 -0.000184324 35 1 -0.000183889 0.000147403 0.000115679 36 1 0.000133018 -0.000176542 0.000085839 37 1 0.000191007 0.000207249 -0.000005872 38 6 0.000129878 0.000019221 -0.000243886 39 1 0.000075891 -0.000116875 0.000071197 40 7 0.000123032 0.000057019 0.000227856 41 1 -0.000043056 0.000029738 -0.000223512 42 1 0.000012937 -0.000085279 -0.000065574 43 1 -0.000099965 0.000015228 0.000164186 44 1 0.000133315 0.000073823 -0.000084886 45 1 -0.000060823 -0.000023373 -0.000055511 46 6 0.000111165 -0.000001046 0.000484527 47 1 0.000186387 0.000084471 0.000054138 48 1 -0.000045557 0.000174283 -0.000181472 49 6 -0.000117778 -0.000521335 0.000199377 50 6 -0.000806135 0.000234597 0.002342414 51 1 0.000222491 -0.000262975 -0.000261398 52 1 0.000131783 -0.000101965 -0.000231424 53 1 0.000218956 0.000181268 -0.001646198 54 6 -0.000096895 0.000259712 -0.000054275 55 1 -0.000020502 0.000056516 -0.000044802 56 6 0.000065333 0.000003333 0.000204950 57 1 -0.000048919 0.000116192 -0.000052404 58 1 -0.000065468 -0.000088299 0.000029922 59 17 0.000134299 -0.000118931 -0.000474413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342414 RMS 0.000262613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt396 Step number 1 out of a maximum of 20 Point Number: 396 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14143 NET REACTION COORDINATE UP TO THIS POINT = 56.73592 # OF POINTS ALONG THE PATH = 396 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.696851 0.049760 -0.305792 2 6 0 -2.440708 0.979136 -0.440781 3 6 0 -1.188801 0.512162 0.341742 4 6 0 -0.839980 -0.929848 -0.051156 5 6 0 -2.042428 -1.858886 0.159075 6 6 0 -3.253756 -1.389196 -0.631351 7 1 0 -2.164993 0.879262 -1.501703 8 1 0 -0.563784 -0.961549 -1.111275 9 1 0 0.018917 -1.286183 0.524894 10 1 0 -1.749829 -2.862142 -0.166528 11 1 0 -2.281920 -1.952281 1.223027 12 1 0 -3.015267 -1.444415 -1.702872 13 6 0 -4.731229 0.460475 -1.366533 14 1 0 -4.284349 0.532035 -2.363917 15 1 0 -5.516705 -0.297562 -1.410245 16 1 0 -5.216066 1.413578 -1.135707 17 6 0 -4.393804 0.106852 1.060141 18 1 0 -4.706824 1.123410 1.319550 19 1 0 -5.296034 -0.509000 1.014562 20 1 0 -3.787352 -0.278163 1.880387 21 6 0 -1.259103 0.646979 1.862980 22 1 0 -0.260315 0.618561 2.306193 23 1 0 -1.752242 1.559316 2.203985 24 1 0 -1.803112 -0.191589 2.294141 25 6 0 -2.735640 2.451374 -0.204164 26 1 0 -3.564882 2.803865 -0.818889 27 1 0 -3.000566 2.658364 0.835873 28 6 0 -1.494683 3.326265 -0.611427 29 1 0 -1.358872 3.221586 -1.691217 30 1 0 -1.675640 4.372209 -0.357840 31 6 0 0.100323 1.449954 -0.254970 32 1 0 -0.021865 1.299903 -1.331264 33 6 0 -0.360570 2.758008 0.121760 34 6 0 0.161364 3.478084 1.292292 35 1 0 -0.601552 4.099513 1.768299 36 1 0 0.671933 2.843948 2.016291 37 1 0 0.914117 4.179937 0.891774 38 6 0 1.499874 1.019976 0.210894 39 1 0 1.449991 0.437904 1.135643 40 7 0 -6.393552 -3.215410 -0.323676 41 1 0 -7.012150 -3.094830 -1.119055 42 1 0 -6.031250 -4.161655 -0.379242 43 1 0 -6.975279 -3.177302 0.506431 44 1 0 -4.108401 -2.056216 -0.469460 45 1 0 2.087337 1.911343 0.452462 46 6 0 2.275746 0.211109 -0.841362 47 1 0 1.784161 -0.749127 -1.010715 48 1 0 2.258283 0.751914 -1.796499 49 6 0 3.710964 -0.017206 -0.418821 50 6 0 4.673286 1.069192 -0.801764 51 1 0 4.325477 2.050817 -0.463781 52 1 0 5.674583 0.924309 -0.399686 53 1 0 4.763963 1.129848 -1.895678 54 6 0 4.023472 -1.133409 0.255652 55 1 0 3.235383 -1.863425 0.435291 56 6 0 5.354980 -1.523435 0.791735 57 1 0 5.301076 -1.744800 1.858999 58 1 0 6.125752 -0.772252 0.628916 59 17 0 5.937187 -3.045022 0.009338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3564056 0.1068270 0.0881626 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9163007294 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000002 0.000071 0.000009 Rot= 1.000000 -0.000020 -0.000000 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98346205 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17682606D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256976 -0.000425618 -0.000313231 2 6 0.000180225 0.000272314 0.000116295 3 6 -0.000050738 0.000139485 0.000189838 4 6 -0.000052826 0.000002883 0.000046809 5 6 0.000086071 0.000010090 -0.000041113 6 6 -0.000003219 0.000006970 -0.000006823 7 1 -0.000157168 0.000012790 -0.000026103 8 1 0.000048939 -0.000031613 0.000052906 9 1 -0.000044753 0.000011487 -0.000064523 10 1 0.000011827 -0.000038983 0.000007027 11 1 0.000027297 0.000024027 0.000103248 12 1 0.000008167 0.000082307 0.000122082 13 6 0.000086459 0.000456317 -0.000122817 14 1 -0.000031386 0.000042002 0.000114498 15 1 -0.000163074 -0.000259156 -0.000017115 16 1 0.000106903 -0.000262244 -0.000038358 17 6 -0.000242218 0.000305570 0.000079053 18 1 0.000219207 -0.000448423 -0.000036832 19 1 0.000233661 0.000154973 0.000007737 20 1 -0.000160974 0.000064122 -0.000070353 21 6 0.000284037 -0.000064542 0.000122476 22 1 -0.000161234 -0.000035332 -0.000052553 23 1 -0.000036326 0.000126850 -0.000061816 24 1 -0.000004439 -0.000005863 -0.000082066 25 6 0.000364612 -0.000085178 -0.000090594 26 1 -0.000096931 0.000037259 -0.000123579 27 1 0.000015030 -0.000079837 0.000073622 28 6 0.000068459 -0.000288155 0.000053687 29 1 -0.000016743 0.000007514 0.000057089 30 1 0.000041000 -0.000026088 0.000037590 31 6 0.000094286 -0.000269645 -0.000000918 32 1 -0.000073507 0.000086309 -0.000000376 33 6 -0.000057811 0.000672390 -0.000154418 34 6 -0.000074659 -0.000008979 0.000116009 35 1 0.000294296 -0.000274609 -0.000147649 36 1 -0.000192801 0.000276458 -0.000178927 37 1 -0.000208788 -0.000198768 0.000051989 38 6 -0.000327156 -0.000062123 0.000465498 39 1 -0.000023928 0.000161889 -0.000041119 40 7 -0.000156676 -0.000243443 -0.000061225 41 1 0.000309289 -0.000085320 0.000398342 42 1 -0.000141050 0.000306133 -0.000087786 43 1 -0.000019399 0.000039643 -0.000147973 44 1 0.000011347 0.000055410 0.000014810 45 1 0.000106483 0.000053042 0.000032660 46 6 0.000003551 0.000296049 -0.000485928 47 1 -0.000228936 -0.000303897 -0.000135962 48 1 0.000083429 -0.000274785 0.000257423 49 6 0.000117781 0.000723136 -0.000269461 50 6 0.000956229 0.000091602 -0.002374246 51 1 -0.000390637 0.000562944 0.000351693 52 1 0.000250538 -0.000125167 0.000217513 53 1 -0.000644556 -0.000535594 0.002232220 54 6 -0.000000074 -0.000565484 0.000190366 55 1 0.000124370 0.000015340 0.000028324 56 6 0.000281617 0.000125312 -0.000194550 57 1 0.000085441 -0.000195055 -0.000126918 58 1 -0.000427590 -0.000485560 0.000003457 59 17 -0.000053979 0.000456845 0.000011070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374246 RMS 0.000330055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt397 Step number 1 out of a maximum of 20 Point Number: 397 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14290 NET REACTION COORDINATE UP TO THIS POINT = 56.87882 # OF POINTS ALONG THE PATH = 397 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.697572 0.048816 -0.306154 2 6 0 -2.440426 0.979463 -0.441624 3 6 0 -1.188479 0.513056 0.341506 4 6 0 -0.839561 -0.929487 -0.050178 5 6 0 -2.041752 -1.858405 0.160235 6 6 0 -3.253347 -1.389519 -0.630453 7 1 0 -2.165900 0.879472 -1.502783 8 1 0 -0.561468 -0.962489 -1.109677 9 1 0 0.018324 -1.285538 0.527133 10 1 0 -1.749052 -2.861995 -0.164611 11 1 0 -2.280387 -1.950799 1.224872 12 1 0 -3.013695 -1.443824 -1.701382 13 6 0 -4.731454 0.459629 -1.367272 14 1 0 -4.284274 0.530594 -2.364407 15 1 0 -5.516947 -0.299721 -1.410346 16 1 0 -5.215451 1.412248 -1.136440 17 6 0 -4.394315 0.106590 1.059865 18 1 0 -4.700921 1.121867 1.322015 19 1 0 -5.297858 -0.505024 1.013988 20 1 0 -3.790757 -0.282727 1.878354 21 6 0 -1.259363 0.648391 1.862803 22 1 0 -0.260926 0.618126 2.307007 23 1 0 -1.751365 1.562089 2.202684 24 1 0 -1.805731 -0.189466 2.293447 25 6 0 -2.734500 2.450995 -0.204837 26 1 0 -3.563857 2.803849 -0.819520 27 1 0 -2.998950 2.656846 0.835272 28 6 0 -1.494432 3.326298 -0.612017 29 1 0 -1.359834 3.222685 -1.691558 30 1 0 -1.675666 4.371867 -0.357051 31 6 0 0.099593 1.449607 -0.255399 32 1 0 -0.022576 1.300988 -1.331816 33 6 0 -0.360627 2.759067 0.120319 34 6 0 0.159939 3.478330 1.291027 35 1 0 -0.604420 4.093841 1.770219 36 1 0 0.675903 2.847594 2.012207 37 1 0 0.906161 4.185684 0.889482 38 6 0 1.498555 1.019221 0.212133 39 1 0 1.448576 0.438741 1.137242 40 7 0 -6.393548 -3.215376 -0.323066 41 1 0 -7.010117 -3.092264 -1.118298 42 1 0 -6.033735 -4.161858 -0.380181 43 1 0 -6.974855 -3.176725 0.506780 44 1 0 -4.107730 -2.056117 -0.469115 45 1 0 2.087356 1.910205 0.453310 46 6 0 2.275841 0.210327 -0.840639 47 1 0 1.783774 -0.751019 -1.010708 48 1 0 2.259867 0.748733 -1.795927 49 6 0 3.712087 -0.016224 -0.416990 50 6 0 4.675169 1.070857 -0.798569 51 1 0 4.340872 2.048994 -0.426354 52 1 0 5.684479 0.907028 -0.420972 53 1 0 4.734822 1.149992 -1.887881 54 6 0 4.024106 -1.134219 0.255937 55 1 0 3.236707 -1.865119 0.435091 56 6 0 5.355715 -1.525052 0.789476 57 1 0 5.304473 -1.748817 1.856317 58 1 0 6.123823 -0.776543 0.624016 59 17 0 5.936340 -3.044948 0.008189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3564232 0.1068326 0.0881604 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0647206423 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000012 -0.000042 0.000103 Rot= 1.000000 -0.000024 0.000002 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98346614 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17747700D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302146 0.000222224 -0.000147729 2 6 -0.000088351 -0.000368455 0.000264270 3 6 -0.000060078 -0.000067615 -0.000046061 4 6 -0.000073780 0.000050174 0.000051534 5 6 -0.000056525 -0.000059589 0.000223183 6 6 0.000272260 0.000212170 0.000013570 7 1 -0.000030826 -0.000071284 -0.000005962 8 1 -0.000025069 0.000021484 -0.000017453 9 1 0.000098142 -0.000006224 0.000018665 10 1 -0.000020726 0.000028658 0.000030424 11 1 -0.000013598 -0.000013523 -0.000166074 12 1 -0.000001968 -0.000062771 -0.000125854 13 6 -0.000020287 -0.000502815 -0.000036718 14 1 -0.000027630 0.000048422 0.000027197 15 1 0.000171488 0.000241746 -0.000065963 16 1 -0.000188655 0.000133276 0.000025184 17 6 0.000407979 -0.000302297 -0.000700192 18 1 -0.000346444 0.000962971 0.000196627 19 1 -0.000525171 -0.000235338 -0.000130646 20 1 0.000524573 -0.000310576 0.000583295 21 6 0.000034770 -0.000122463 0.000176469 22 1 -0.000261734 -0.000002033 -0.000112001 23 1 0.000058971 -0.000070688 -0.000022903 24 1 0.000132505 0.000271624 -0.000151521 25 6 -0.000139086 0.000011538 -0.000168557 26 1 -0.000057626 0.000036009 -0.000000969 27 1 -0.000075255 0.000067302 0.000197525 28 6 -0.000129132 0.000247020 0.000044211 29 1 0.000081051 -0.000025440 -0.000260618 30 1 -0.000032695 0.000004230 -0.000059222 31 6 0.000080938 0.000242423 0.000230982 32 1 0.000066759 -0.000106155 -0.000039762 33 6 0.000157609 -0.000389293 0.000105415 34 6 0.000009097 0.000249834 -0.000276667 35 1 -0.000219083 0.000159205 0.000067891 36 1 0.000182562 -0.000326179 0.000275920 37 1 0.000074054 0.000078963 -0.000024649 38 6 0.000230188 0.000314021 -0.000488190 39 1 -0.000084857 -0.000162359 0.000092853 40 7 0.000463706 -0.000011016 0.000271015 41 1 -0.000312687 0.000111583 -0.000231730 42 1 0.000096807 -0.000138842 -0.000027999 43 1 -0.000256683 0.000059013 0.000084257 44 1 -0.000195263 -0.000253484 0.000045426 45 1 -0.000132551 -0.000007678 -0.000037674 46 6 0.000000501 -0.000481617 0.000470510 47 1 0.000327876 0.000354988 0.000135525 48 1 -0.000135646 0.000298564 -0.000174714 49 6 -0.000285092 -0.000329895 0.000163374 50 6 -0.000373458 0.000865270 0.002268999 51 1 0.000596582 -0.001335080 -0.000773908 52 1 -0.000545018 0.000225118 -0.000382911 53 1 0.000230901 0.000293003 -0.000998667 54 6 -0.000291397 -0.000046504 -0.000179969 55 1 0.000033387 0.000129856 -0.000079573 56 6 -0.001011533 -0.001035175 0.000512755 57 1 0.000007803 0.000249854 0.000000787 58 1 0.001170991 0.001140252 -0.000010825 59 17 0.000204257 -0.000486406 -0.000632181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268999 RMS 0.000366018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt398 Step number 1 out of a maximum of 20 Point Number: 398 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13512 NET REACTION COORDINATE UP TO THIS POINT = 57.01394 # OF POINTS ALONG THE PATH = 398 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.696777 0.048839 -0.307317 2 6 0 -2.440719 0.978688 -0.441098 3 6 0 -1.189141 0.512895 0.342336 4 6 0 -0.839701 -0.929340 -0.049001 5 6 0 -2.041816 -1.858400 0.161561 6 6 0 -3.252605 -1.389896 -0.630340 7 1 0 -2.166080 0.877382 -1.502079 8 1 0 -0.562107 -0.962201 -1.108663 9 1 0 0.018982 -1.284962 0.527771 10 1 0 -1.748905 -2.862168 -0.162455 11 1 0 -2.281516 -1.950327 1.225543 12 1 0 -3.013428 -1.446217 -1.701534 13 6 0 -4.731444 0.458150 -1.368543 14 1 0 -4.284328 0.529311 -2.365755 15 1 0 -5.516841 -0.300288 -1.411865 16 1 0 -5.216639 1.411414 -1.138479 17 6 0 -4.393694 0.107733 1.058382 18 1 0 -4.705951 1.125148 1.318187 19 1 0 -5.297082 -0.506312 1.012208 20 1 0 -3.788289 -0.278040 1.880143 21 6 0 -1.258986 0.649722 1.862981 22 1 0 -0.260989 0.617530 2.305478 23 1 0 -1.748799 1.564813 2.202020 24 1 0 -1.806489 -0.185973 2.294063 25 6 0 -2.736085 2.451255 -0.207063 26 1 0 -3.564931 2.802800 -0.824241 27 1 0 -3.003170 2.659430 0.832978 28 6 0 -1.494905 3.325967 -0.613755 29 1 0 -1.357309 3.220968 -1.693986 30 1 0 -1.676571 4.371938 -0.361021 31 6 0 0.100341 1.450648 -0.254714 32 1 0 -0.021505 1.299781 -1.331014 33 6 0 -0.360941 2.759067 0.120534 34 6 0 0.158508 3.479830 1.291215 35 1 0 -0.609428 4.091365 1.771645 36 1 0 0.677854 2.849319 2.012282 37 1 0 0.900286 4.191915 0.889550 38 6 0 1.499454 1.022076 0.212216 39 1 0 1.449077 0.441992 1.138326 40 7 0 -6.393025 -3.215451 -0.321339 41 1 0 -7.010484 -3.090528 -1.116739 42 1 0 -6.033968 -4.162526 -0.380229 43 1 0 -6.974411 -3.177866 0.509008 44 1 0 -4.107344 -2.057442 -0.467625 45 1 0 2.085846 1.914589 0.451892 46 6 0 2.276180 0.211787 -0.838508 47 1 0 1.785275 -0.748930 -1.006529 48 1 0 2.258109 0.751327 -1.794121 49 6 0 3.711312 -0.016880 -0.415854 50 6 0 4.674254 1.070454 -0.794371 51 1 0 4.359759 2.043661 -0.402125 52 1 0 5.690830 0.889970 -0.444121 53 1 0 4.714187 1.172243 -1.887209 54 6 0 4.023212 -1.136097 0.255214 55 1 0 3.235378 -1.866423 0.432616 56 6 0 5.354046 -1.528060 0.791928 57 1 0 5.299135 -1.752883 1.857961 58 1 0 6.126614 -0.773454 0.635802 59 17 0 5.938139 -3.045704 0.005011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3563226 0.1068234 0.0881467 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8758534592 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000081 0.000102 0.000060 Rot= 1.000000 0.000014 0.000009 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98346245 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17749836D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234571 -0.000122550 0.000200877 2 6 0.000004878 0.000297433 -0.000296779 3 6 0.000091444 0.000178157 -0.000079715 4 6 0.000134286 0.000006568 0.000043914 5 6 0.000098796 -0.000006103 -0.000076820 6 6 -0.000342759 -0.000355334 0.000062818 7 1 0.000123635 0.000068864 -0.000048600 8 1 -0.000022826 -0.000009286 -0.000002688 9 1 -0.000034389 0.000027447 -0.000002694 10 1 0.000000642 0.000023148 0.000006348 11 1 -0.000036169 0.000014005 0.000119483 12 1 0.000018559 0.000016722 0.000056806 13 6 0.000133622 0.000485117 -0.000044720 14 1 -0.000023403 0.000029215 0.000043298 15 1 -0.000026544 -0.000179606 0.000007660 16 1 0.000147173 -0.000350960 -0.000044925 17 6 -0.000369997 0.000439190 0.000655963 18 1 0.000388007 -0.000805552 -0.000221692 19 1 0.000226168 0.000080521 0.000111157 20 1 -0.000441087 0.000200835 -0.000538640 21 6 -0.000256230 0.000233813 -0.000186914 22 1 0.000325734 0.000008674 0.000237634 23 1 0.000023816 -0.000041880 0.000011091 24 1 -0.000169003 -0.000202898 0.000135967 25 6 -0.000127934 0.000059892 0.000046051 26 1 0.000266482 -0.000128057 0.000210859 27 1 0.000163013 -0.000096367 -0.000401462 28 6 0.000101379 -0.000240597 -0.000379769 29 1 -0.000140244 0.000030397 0.000490322 30 1 0.000031553 0.000031818 0.000034578 31 6 -0.000104999 -0.000139261 -0.000215460 32 1 -0.000053799 0.000062750 0.000047628 33 6 -0.000240483 0.000209024 -0.000175148 34 6 -0.000062540 -0.000109138 0.000359994 35 1 0.000176480 -0.000114093 -0.000088844 36 1 -0.000230474 0.000333770 -0.000337383 37 1 0.000053050 -0.000045902 0.000049007 38 6 -0.000196505 -0.000141003 0.000540271 39 1 0.000058732 0.000177963 -0.000116558 40 7 -0.000059456 -0.000159883 -0.000062544 41 1 0.000151209 -0.000010386 0.000371824 42 1 -0.000040848 0.000156263 -0.000015458 43 1 -0.000059466 0.000032577 -0.000199356 44 1 0.000241858 0.000246507 -0.000096748 45 1 0.000169748 0.000010703 0.000051299 46 6 -0.000057184 0.000335754 -0.000163909 47 1 -0.000324266 -0.000321240 -0.000137230 48 1 0.000131016 -0.000244091 0.000162911 49 6 0.000178099 0.000126932 0.000231059 50 6 0.001300817 -0.000282936 -0.001828492 51 1 -0.000257111 0.000272684 0.000399223 52 1 -0.000753884 0.000297954 -0.000165461 53 1 0.000001272 -0.000343244 0.001700410 54 6 0.000226221 0.000137412 -0.000048800 55 1 -0.000076079 -0.000119554 -0.000051041 56 6 0.001490056 0.001620710 -0.000502593 57 1 -0.000089167 -0.000318403 0.000167346 58 1 -0.001658184 -0.001692955 0.000046153 59 17 0.000031855 0.000328460 -0.000071509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828492 RMS 0.000389213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt399 Step number 1 out of a maximum of 20 Point Number: 399 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13508 NET REACTION COORDINATE UP TO THIS POINT = 57.14902 # OF POINTS ALONG THE PATH = 399 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.696251 0.048103 -0.307541 2 6 0 -2.439941 0.978898 -0.442719 3 6 0 -1.188388 0.513762 0.342034 4 6 0 -0.838382 -0.928659 -0.048215 5 6 0 -2.040560 -1.857954 0.163368 6 6 0 -3.251836 -1.391025 -0.629343 7 1 0 -2.163273 0.877619 -1.503414 8 1 0 -0.561011 -0.962346 -1.107938 9 1 0 0.019977 -1.283565 0.529175 10 1 0 -1.747061 -2.862178 -0.158647 11 1 0 -2.280226 -1.948027 1.227875 12 1 0 -3.011492 -1.448298 -1.700240 13 6 0 -4.729151 0.457298 -1.370104 14 1 0 -4.281223 0.527419 -2.366947 15 1 0 -5.514578 -0.301972 -1.413585 16 1 0 -5.213785 1.410034 -1.140658 17 6 0 -4.395278 0.107533 1.057705 18 1 0 -4.703186 1.123829 1.317227 19 1 0 -5.298933 -0.505802 1.011210 20 1 0 -3.791576 -0.280152 1.877782 21 6 0 -1.261540 0.650594 1.863119 22 1 0 -0.263869 0.618507 2.309355 23 1 0 -1.751111 1.565908 2.201495 24 1 0 -1.810678 -0.184774 2.293981 25 6 0 -2.735499 2.450809 -0.208217 26 1 0 -3.564467 2.801793 -0.823499 27 1 0 -3.000538 2.658274 0.831008 28 6 0 -1.495307 3.325750 -0.615409 29 1 0 -1.359313 3.219795 -1.694310 30 1 0 -1.677231 4.371997 -0.363574 31 6 0 0.099618 1.450654 -0.254770 32 1 0 -0.021584 1.299511 -1.331014 33 6 0 -0.361867 2.759619 0.119230 34 6 0 0.156660 3.480880 1.290316 35 1 0 -0.613485 4.088637 1.771868 36 1 0 0.679378 2.852171 2.008819 37 1 0 0.895524 4.196993 0.889119 38 6 0 1.498422 1.022049 0.214456 39 1 0 1.447371 0.443395 1.140745 40 7 0 -6.393395 -3.214178 -0.319261 41 1 0 -7.011375 -3.089373 -1.113492 42 1 0 -6.034273 -4.160973 -0.378253 43 1 0 -6.974215 -3.175898 0.511072 44 1 0 -4.105950 -2.058031 -0.467514 45 1 0 2.085899 1.914242 0.454345 46 6 0 2.276284 0.211622 -0.836396 47 1 0 1.784580 -0.749703 -1.005194 48 1 0 2.259256 0.749820 -1.791950 49 6 0 3.712265 -0.016658 -0.413894 50 6 0 4.675746 1.071565 -0.790387 51 1 0 4.373643 2.040178 -0.368468 52 1 0 5.697527 0.876741 -0.464440 53 1 0 4.691985 1.190732 -1.878870 54 6 0 4.023439 -1.137219 0.254690 55 1 0 3.234802 -1.868836 0.428123 56 6 0 5.353849 -1.529313 0.791726 57 1 0 5.297638 -1.759876 1.857773 58 1 0 6.122558 -0.781789 0.633512 59 17 0 5.937933 -3.045756 0.002145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3563502 0.1068308 0.0881491 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9926365995 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000047 -0.000077 0.000145 Rot= 1.000000 -0.000010 0.000008 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98345748 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17787419D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045390 -0.000063157 -0.000124596 2 6 0.000094969 -0.000313585 0.000162429 3 6 -0.000254563 0.000105899 0.000103525 4 6 -0.000239356 -0.000085023 0.000062372 5 6 0.000021561 0.000029375 0.000134286 6 6 0.000398519 0.000131832 -0.000037834 7 1 -0.000170315 -0.000018003 0.000076481 8 1 0.000006379 -0.000008457 0.000029487 9 1 0.000049337 -0.000015996 0.000003431 10 1 -0.000021369 0.000017748 -0.000022785 11 1 0.000004684 -0.000008826 -0.000107959 12 1 -0.000012283 0.000075798 0.000036825 13 6 -0.000098977 -0.000392774 -0.000122129 14 1 0.000006418 0.000064592 0.000024296 15 1 0.000156370 0.000172198 -0.000018398 16 1 -0.000157134 0.000092592 -0.000000132 17 6 0.000168905 -0.000483439 -0.000548706 18 1 -0.000234478 0.000498110 0.000161051 19 1 0.000074138 0.000189877 -0.000057378 20 1 0.000155917 -0.000112954 0.000283209 21 6 0.000469100 0.000058795 0.000151434 22 1 -0.000321507 -0.000029130 -0.000197851 23 1 -0.000063934 0.000038739 -0.000031331 24 1 0.000020069 0.000041190 -0.000095748 25 6 0.000338720 -0.000236069 -0.000170478 26 1 -0.000287984 0.000164850 -0.000250616 27 1 -0.000155066 0.000045586 0.000465345 28 6 -0.000073130 0.000126637 0.000194502 29 1 0.000118586 -0.000027170 -0.000417013 30 1 0.000019068 -0.000034622 0.000052910 31 6 0.000161146 -0.000025114 0.000156689 32 1 0.000046542 0.000008393 0.000000440 33 6 0.000155746 0.000172195 0.000074998 34 6 -0.000147487 0.000387589 -0.000392650 35 1 0.000182406 -0.000060768 -0.000003159 36 1 -0.000004961 -0.000110053 0.000212200 37 1 -0.000218942 -0.000223341 0.000070036 38 6 0.000205668 0.000282523 -0.000201515 39 1 -0.000010910 -0.000141481 0.000082611 40 7 0.000237066 -0.000002349 0.000117660 41 1 -0.000112485 0.000049363 -0.000109848 42 1 -0.000000486 -0.000018089 0.000008312 43 1 -0.000135000 -0.000011508 0.000076571 44 1 -0.000180076 -0.000128535 0.000108512 45 1 -0.000078725 -0.000071600 -0.000066151 46 6 -0.000082553 -0.000247436 0.000297706 47 1 0.000097901 0.000193635 0.000061522 48 1 -0.000039036 0.000132216 -0.000148192 49 6 -0.000214559 0.000066682 0.000177162 50 6 -0.000150295 0.000806582 0.000999704 51 1 0.000584273 -0.001437674 -0.000815931 52 1 -0.000650816 0.000342002 -0.000047200 53 1 0.000278211 0.000358442 -0.000117701 54 6 -0.000196678 -0.000406733 0.000133702 55 1 0.000389232 0.000249019 0.000013442 56 6 -0.001919405 -0.002376603 0.000535698 57 1 0.000108730 0.000357784 -0.000607624 58 1 0.001666181 0.001914138 -0.000084980 59 17 0.000062061 -0.000083890 -0.000270640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376603 RMS 0.000391480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt400 Step number 1 out of a maximum of 20 Point Number: 400 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13152 NET REACTION COORDINATE UP TO THIS POINT = 57.28054 # OF POINTS ALONG THE PATH = 400 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695963 0.046960 -0.308832 2 6 0 -2.440000 0.978464 -0.443557 3 6 0 -1.189434 0.514792 0.342611 4 6 0 -0.838258 -0.927939 -0.045887 5 6 0 -2.039716 -1.857495 0.165769 6 6 0 -3.250178 -1.391798 -0.628452 7 1 0 -2.163944 0.875826 -1.504074 8 1 0 -0.560003 -0.962765 -1.105284 9 1 0 0.020464 -1.281410 0.532325 10 1 0 -1.745624 -2.861927 -0.154899 11 1 0 -2.280047 -1.946416 1.230028 12 1 0 -3.008993 -1.449527 -1.698945 13 6 0 -4.728834 0.454414 -1.372363 14 1 0 -4.279936 0.524333 -2.368912 15 1 0 -5.513804 -0.304716 -1.416119 16 1 0 -5.214027 1.407453 -1.143987 17 6 0 -4.394962 0.107620 1.055809 18 1 0 -4.702039 1.124915 1.316191 19 1 0 -5.300077 -0.501820 1.008233 20 1 0 -3.793516 -0.281995 1.876834 21 6 0 -1.262488 0.654112 1.863022 22 1 0 -0.265753 0.623645 2.309286 23 1 0 -1.754190 1.569039 2.199426 24 1 0 -1.811172 -0.181497 2.293717 25 6 0 -2.736026 2.450629 -0.211150 26 1 0 -3.564600 2.800966 -0.829031 27 1 0 -3.003685 2.659048 0.828329 28 6 0 -1.495635 3.325883 -0.617820 29 1 0 -1.357730 3.219647 -1.697367 30 1 0 -1.678251 4.371978 -0.366153 31 6 0 0.100595 1.452023 -0.253539 32 1 0 -0.019740 1.300203 -1.329846 33 6 0 -0.362327 2.761240 0.118608 34 6 0 0.153123 3.484135 1.289445 35 1 0 -0.618417 4.089274 1.771136 36 1 0 0.677191 2.857306 2.009322 37 1 0 0.888737 4.202470 0.888309 38 6 0 1.498582 1.023494 0.217073 39 1 0 1.446412 0.443838 1.143153 40 7 0 -6.393091 -3.213897 -0.316648 41 1 0 -7.012187 -3.089349 -1.110241 42 1 0 -6.034668 -4.160835 -0.376044 43 1 0 -6.972989 -3.174949 0.514727 44 1 0 -4.104735 -2.058779 -0.465910 45 1 0 2.085306 1.915346 0.457771 46 6 0 2.276384 0.213034 -0.833120 47 1 0 1.784476 -0.747380 -1.002534 48 1 0 2.260198 0.752416 -1.788438 49 6 0 3.711505 -0.016644 -0.410256 50 6 0 4.675853 1.071756 -0.782772 51 1 0 4.378509 2.037782 -0.360362 52 1 0 5.696472 0.874854 -0.457849 53 1 0 4.693882 1.197573 -1.871323 54 6 0 4.022880 -1.140555 0.253787 55 1 0 3.235916 -1.872456 0.425639 56 6 0 5.352427 -1.535542 0.789463 57 1 0 5.295284 -1.767402 1.853304 58 1 0 6.123467 -0.779603 0.639624 59 17 0 5.939718 -3.046513 -0.002507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3562299 0.1068255 0.0881285 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9780109649 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000057 0.000103 0.000179 Rot= 1.000000 0.000023 0.000021 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98348205 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17863436D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024451 0.000206553 0.000048332 2 6 -0.000037477 -0.000147487 -0.000007239 3 6 0.000230513 0.000126100 -0.000098754 4 6 0.000130476 0.000046556 0.000144698 5 6 0.000022294 -0.000001468 0.000117244 6 6 -0.000034730 -0.000113700 0.000038111 7 1 0.000066202 0.000017826 -0.000005428 8 1 -0.000004937 0.000029273 -0.000013984 9 1 -0.000109331 0.000004019 -0.000045360 10 1 -0.000011047 -0.000004401 -0.000032939 11 1 -0.000048004 -0.000030597 0.000008372 12 1 -0.000012726 -0.000036081 -0.000063521 13 6 0.000189658 0.000043987 -0.000118574 14 1 -0.000043653 0.000046425 0.000072664 15 1 0.000020571 -0.000053094 0.000015249 16 1 -0.000070429 -0.000068779 -0.000022353 17 6 0.000052103 0.000348678 -0.000117535 18 1 0.000074859 0.000042493 -0.000013522 19 1 -0.000374324 -0.000299141 -0.000037432 20 1 0.000158720 -0.000081178 0.000159112 21 6 -0.000297078 -0.000036596 -0.000027893 22 1 0.000152768 -0.000024508 0.000038477 23 1 0.000009347 0.000021361 0.000017170 24 1 -0.000007391 0.000000694 0.000081409 25 6 -0.000302205 0.000092984 -0.000064079 26 1 0.000144393 -0.000048214 0.000158926 27 1 0.000075223 -0.000002927 -0.000214139 28 6 0.000047801 -0.000087774 -0.000192036 29 1 -0.000024633 0.000022471 0.000171314 30 1 -0.000016148 0.000021683 -0.000020840 31 6 -0.000260817 0.000197115 -0.000045900 32 1 0.000039153 -0.000027026 0.000031274 33 6 -0.000068892 -0.000247142 -0.000106020 34 6 0.000078365 -0.000103427 0.000172465 35 1 -0.000104667 0.000107202 0.000020751 36 1 -0.000059645 0.000058846 -0.000083083 37 1 0.000158022 0.000048682 -0.000029818 38 6 -0.000121881 -0.000070946 0.000155815 39 1 0.000009963 0.000062122 -0.000081406 40 7 -0.000027795 0.000097195 0.000212668 41 1 -0.000060651 0.000072483 0.000001672 42 1 0.000041464 -0.000102767 0.000058925 43 1 0.000038771 -0.000047917 -0.000182597 44 1 0.000059807 -0.000030585 -0.000036714 45 1 0.000131843 0.000150932 0.000022839 46 6 0.000031789 0.000189008 0.000073124 47 1 -0.000121163 -0.000123331 -0.000029032 48 1 0.000006951 -0.000047782 -0.000000720 49 6 0.000116965 -0.000539526 0.000302466 50 6 0.000289678 -0.000267900 -0.000577613 51 1 -0.000294610 0.000320650 0.000282605 52 1 0.000010133 0.000083094 0.000121220 53 1 0.000149172 -0.000097872 0.000304759 54 6 0.000058866 0.000541252 -0.000397851 55 1 -0.000411260 -0.000227520 -0.000030995 56 6 0.001279599 0.001723815 -0.000188021 57 1 -0.000101056 -0.000151911 0.000612096 58 1 -0.001118845 -0.001188332 0.000058606 59 17 0.000245474 -0.000413572 -0.000616961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723815 RMS 0.000261095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt401 Step number 1 out of a maximum of 20 Point Number: 401 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13251 NET REACTION COORDINATE UP TO THIS POINT = 57.41305 # OF POINTS ALONG THE PATH = 401 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695227 0.047006 -0.309522 2 6 0 -2.439547 0.977858 -0.443969 3 6 0 -1.188655 0.515358 0.343399 4 6 0 -0.837380 -0.927619 -0.043679 5 6 0 -2.039139 -1.857189 0.167670 6 6 0 -3.249252 -1.392397 -0.627739 7 1 0 -2.161942 0.873989 -1.504146 8 1 0 -0.558106 -0.963334 -1.102686 9 1 0 0.020315 -1.280585 0.535943 10 1 0 -1.744044 -2.861831 -0.151626 11 1 0 -2.280836 -1.945299 1.231606 12 1 0 -3.007417 -1.451817 -1.698258 13 6 0 -4.727776 0.452408 -1.374483 14 1 0 -4.277960 0.519799 -2.370678 15 1 0 -5.512799 -0.307459 -1.417473 16 1 0 -5.213858 1.406215 -1.149411 17 6 0 -4.395812 0.108945 1.054704 18 1 0 -4.703347 1.126530 1.312933 19 1 0 -5.301029 -0.503024 1.006103 20 1 0 -3.794100 -0.279050 1.877313 21 6 0 -1.264056 0.656260 1.863612 22 1 0 -0.267640 0.629264 2.310953 23 1 0 -1.758532 1.571034 2.197464 24 1 0 -1.811102 -0.179017 2.296111 25 6 0 -2.737139 2.450614 -0.214040 26 1 0 -3.564575 2.799352 -0.833416 27 1 0 -3.006243 2.661106 0.824113 28 6 0 -1.495762 3.325182 -0.619781 29 1 0 -1.356039 3.217849 -1.698868 30 1 0 -1.678981 4.371802 -0.370578 31 6 0 0.100328 1.452660 -0.252789 32 1 0 -0.018342 1.299473 -1.328998 33 6 0 -0.363152 2.761035 0.118663 34 6 0 0.150758 3.485876 1.289763 35 1 0 -0.622923 4.092937 1.767481 36 1 0 0.672914 2.860893 2.012456 37 1 0 0.887584 4.203377 0.887689 38 6 0 1.498243 1.024171 0.218581 39 1 0 1.444920 0.443472 1.143475 40 7 0 -6.393052 -3.213329 -0.313939 41 1 0 -7.014574 -3.091601 -1.106143 42 1 0 -6.032423 -4.159708 -0.372313 43 1 0 -6.971087 -3.173751 0.518553 44 1 0 -4.103294 -2.060259 -0.465164 45 1 0 2.084189 1.916579 0.461939 46 6 0 2.277167 0.214995 -0.832612 47 1 0 1.784362 -0.744729 -1.004551 48 1 0 2.261557 0.757052 -1.786247 49 6 0 3.711665 -0.017968 -0.409666 50 6 0 4.677715 1.072450 -0.776267 51 1 0 4.364677 2.040638 -0.365217 52 1 0 5.691059 0.886588 -0.424895 53 1 0 4.718316 1.187888 -1.863088 54 6 0 4.021584 -1.142644 0.251790 55 1 0 3.232576 -1.876716 0.416522 56 6 0 5.351169 -1.536501 0.791835 57 1 0 5.289362 -1.777409 1.855757 58 1 0 6.120132 -0.787036 0.644415 59 17 0 5.940763 -3.047343 -0.007278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561498 0.1068191 0.0881186 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8172399902 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000084 -0.000006 0.000236 Rot= 1.000000 0.000033 0.000034 -0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98348556 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17921325D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260706 -0.000176368 0.000090120 2 6 0.000053191 0.000077379 -0.000161423 3 6 -0.000398868 0.000167504 -0.000080116 4 6 -0.000024455 0.000030955 0.000203863 5 6 0.000073727 0.000071008 0.000075503 6 6 0.000035384 -0.000238094 -0.000045608 7 1 -0.000029960 0.000074738 0.000063362 8 1 0.000012890 0.000013180 -0.000054987 9 1 0.000037461 -0.000055778 -0.000014149 10 1 -0.000070260 0.000027765 -0.000055221 11 1 0.000003768 -0.000010539 0.000080495 12 1 -0.000048203 0.000074974 0.000085826 13 6 -0.000056452 -0.000009113 -0.000094372 14 1 -0.000022794 0.000077934 -0.000005667 15 1 0.000266403 0.000185681 0.000066237 16 1 0.000073917 -0.000291129 0.000011949 17 6 -0.000218542 -0.000485510 -0.000088185 18 1 -0.000066702 0.000030641 0.000026327 19 1 0.000426358 0.000367032 0.000123920 20 1 -0.000161511 0.000065527 -0.000211862 21 6 -0.000106965 0.000444555 -0.000007584 22 1 0.000123966 -0.000017430 0.000064474 23 1 0.000149354 -0.000139948 -0.000011743 24 1 -0.000128823 -0.000256647 0.000035574 25 6 0.000372489 -0.000221609 -0.000183623 26 1 -0.000063374 0.000054961 -0.000086232 27 1 -0.000000720 -0.000031948 0.000126023 28 6 0.000007088 -0.000070971 -0.000182614 29 1 -0.000032006 -0.000040995 0.000087094 30 1 0.000052277 -0.000014383 0.000099401 31 6 0.000210881 -0.000400287 -0.000043706 32 1 -0.000106686 0.000065007 -0.000021504 33 6 -0.000183388 0.000508510 0.000085711 34 6 -0.000365232 0.000347295 -0.000197287 35 1 0.000382250 -0.000204399 -0.000100936 36 1 -0.000036913 -0.000005600 -0.000074046 37 1 -0.000079937 -0.000187147 0.000143978 38 6 0.000218768 0.000224982 0.000131953 39 1 0.000046027 -0.000101926 0.000124782 40 7 0.000036316 -0.000007147 0.000088905 41 1 0.000010465 0.000041487 0.000002273 42 1 -0.000067185 0.000062310 0.000068254 43 1 0.000009879 -0.000082491 -0.000065254 44 1 0.000062836 0.000140683 -0.000010733 45 1 0.000001681 -0.000211768 -0.000135751 46 6 -0.000124970 0.000121564 0.000000675 47 1 -0.000132347 -0.000000085 -0.000036776 48 1 0.000068406 -0.000047754 -0.000152298 49 6 0.000208194 0.000970675 -0.000180303 50 6 -0.000754130 0.000436261 0.002120786 51 1 0.000035620 -0.000613463 -0.000576064 52 1 0.000426330 -0.000104276 -0.000061700 53 1 0.000049075 0.000108028 -0.001012135 54 6 0.000022003 -0.000956735 0.000467722 55 1 0.000729546 0.000499848 0.000127865 56 6 -0.002404053 -0.003032742 0.000550619 57 1 0.000151130 0.000512475 -0.000896151 58 1 0.001593567 0.001872335 -0.000167517 59 17 -0.000006064 0.000340991 -0.000138141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032742 RMS 0.000452579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt402 Step number 1 out of a maximum of 20 Point Number: 402 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14290 NET REACTION COORDINATE UP TO THIS POINT = 57.55594 # OF POINTS ALONG THE PATH = 402 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695560 0.046214 -0.309264 2 6 0 -2.439727 0.978371 -0.444698 3 6 0 -1.189876 0.515878 0.343175 4 6 0 -0.837450 -0.927175 -0.043436 5 6 0 -2.038941 -1.857287 0.167937 6 6 0 -3.249336 -1.392881 -0.627526 7 1 0 -2.162160 0.874742 -1.504751 8 1 0 -0.558208 -0.962779 -1.102628 9 1 0 0.020712 -1.279940 0.536133 10 1 0 -1.744404 -2.861710 -0.152227 11 1 0 -2.280213 -1.945898 1.232182 12 1 0 -3.007484 -1.451183 -1.697881 13 6 0 -4.726821 0.452841 -1.373958 14 1 0 -4.277559 0.520512 -2.370590 15 1 0 -5.512061 -0.305751 -1.416008 16 1 0 -5.210718 1.405940 -1.147220 17 6 0 -4.396009 0.108013 1.054699 18 1 0 -4.704034 1.125591 1.313210 19 1 0 -5.300619 -0.502165 1.007387 20 1 0 -3.794602 -0.279971 1.876426 21 6 0 -1.264367 0.656094 1.863632 22 1 0 -0.267291 0.629554 2.311255 23 1 0 -1.758855 1.569656 2.199144 24 1 0 -1.810835 -0.181345 2.295102 25 6 0 -2.735816 2.450267 -0.213738 26 1 0 -3.563386 2.799833 -0.832649 27 1 0 -3.004604 2.659454 0.824784 28 6 0 -1.495547 3.325199 -0.619807 29 1 0 -1.357887 3.217647 -1.698227 30 1 0 -1.678359 4.371511 -0.369055 31 6 0 0.100520 1.452242 -0.253103 32 1 0 -0.019488 1.300004 -1.329221 33 6 0 -0.362996 2.761956 0.117971 34 6 0 0.151592 3.485939 1.288539 35 1 0 -0.618160 4.095889 1.765530 36 1 0 0.670873 2.858978 2.010906 37 1 0 0.893057 4.198844 0.888488 38 6 0 1.498567 1.023838 0.218103 39 1 0 1.445511 0.441178 1.142259 40 7 0 -6.393162 -3.213369 -0.313542 41 1 0 -7.014479 -3.093701 -1.105720 42 1 0 -6.030271 -4.158684 -0.369992 43 1 0 -6.971110 -3.175135 0.518849 44 1 0 -4.103667 -2.059395 -0.465972 45 1 0 2.085395 1.914462 0.462285 46 6 0 2.277196 0.215819 -0.833673 47 1 0 1.782935 -0.742941 -1.007862 48 1 0 2.264786 0.758431 -1.787580 49 6 0 3.711638 -0.015893 -0.408030 50 6 0 4.676088 1.073443 -0.773526 51 1 0 4.341774 2.046730 -0.395885 52 1 0 5.683198 0.907219 -0.392841 53 1 0 4.747085 1.167945 -1.864298 54 6 0 4.021647 -1.143292 0.252197 55 1 0 3.234841 -1.874945 0.420266 56 6 0 5.349350 -1.540830 0.789376 57 1 0 5.289016 -1.775472 1.851601 58 1 0 6.121034 -0.782314 0.645493 59 17 0 5.940801 -3.046947 -0.007335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561468 0.1068354 0.0881248 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9933813016 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000099 0.000040 0.000021 Rot= 1.000000 0.000010 0.000001 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98349239 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17932705D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228277 0.000260300 -0.000090186 2 6 0.000098199 -0.000498300 0.000220576 3 6 0.000429778 -0.000067095 0.000016219 4 6 -0.000095752 -0.000052000 0.000111999 5 6 -0.000054565 0.000005969 0.000099992 6 6 0.000386278 0.000289846 -0.000027948 7 1 -0.000038567 -0.000029822 0.000003144 8 1 -0.000019510 -0.000000980 0.000042987 9 1 -0.000131487 0.000036508 -0.000084033 10 1 0.000038892 -0.000029805 -0.000005682 11 1 0.000002849 -0.000008500 -0.000094965 12 1 0.000031285 -0.000016033 -0.000034951 13 6 0.000293771 -0.000358043 -0.000279615 14 1 -0.000060986 0.000034336 0.000141231 15 1 -0.000153493 -0.000129362 -0.000091610 16 1 -0.000353287 0.000413466 0.000044042 17 6 0.000170297 0.000463424 -0.000197871 18 1 0.000093536 -0.000016052 0.000008015 19 1 -0.000366680 -0.000311783 -0.000080248 20 1 0.000158902 -0.000078251 0.000227307 21 6 0.000003237 -0.000310765 0.000254504 22 1 -0.000264738 -0.000079893 -0.000209345 23 1 -0.000071948 0.000118726 0.000028316 24 1 0.000192348 0.000304290 -0.000094388 25 6 -0.000345865 0.000075033 -0.000070802 26 1 -0.000079095 0.000069534 0.000009105 27 1 -0.000011658 0.000035825 0.000093590 28 6 -0.000099018 0.000213168 0.000279634 29 1 0.000164944 0.000012293 -0.000471055 30 1 -0.000066456 0.000007639 -0.000069979 31 6 -0.000208402 0.000560384 0.000194399 32 1 0.000046209 -0.000061547 -0.000060282 33 6 0.000265862 -0.000544325 -0.000136765 34 6 0.000239407 -0.000115894 -0.000288570 35 1 -0.000345684 0.000289250 0.000239782 36 1 0.000064639 -0.000216211 0.000244697 37 1 0.000098649 0.000092451 -0.000121635 38 6 -0.000268271 -0.000343973 0.000040067 39 1 0.000005729 0.000073735 -0.000082619 40 7 0.000261698 0.000094662 0.000407197 41 1 -0.000185367 0.000025845 -0.000243632 42 1 0.000056814 -0.000168449 -0.000115175 43 1 -0.000141230 0.000063746 0.000043800 44 1 -0.000196985 -0.000271980 0.000127596 45 1 0.000096081 0.000306367 0.000027548 46 6 0.000211179 0.000194756 -0.000113747 47 1 0.000167306 0.000003032 0.000045653 48 1 -0.000067293 -0.000052829 0.000163447 49 6 -0.000146890 -0.001828349 0.000461785 50 6 0.000822730 0.000933516 -0.000509535 51 1 0.000009086 0.000013044 -0.000070456 52 1 -0.000204795 -0.000036661 -0.000031435 53 1 -0.000373152 -0.000391768 0.000972603 54 6 -0.000009148 0.001581027 -0.000857410 55 1 -0.000913308 -0.000572004 -0.000022392 56 6 0.002242544 0.002910817 -0.000548502 57 1 -0.000102685 -0.000504138 0.001119211 58 1 -0.001728801 -0.001895077 0.000069361 59 17 0.000224591 -0.000493107 -0.000632974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910817 RMS 0.000470753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt403 Step number 1 out of a maximum of 20 Point Number: 403 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13771 NET REACTION COORDINATE UP TO THIS POINT = 57.69365 # OF POINTS ALONG THE PATH = 403 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695456 0.047412 -0.309931 2 6 0 -2.439469 0.977637 -0.443895 3 6 0 -1.189170 0.515493 0.344237 4 6 0 -0.837850 -0.927514 -0.042229 5 6 0 -2.039571 -1.856908 0.167783 6 6 0 -3.249052 -1.391729 -0.627815 7 1 0 -2.161930 0.873457 -1.503859 8 1 0 -0.557839 -0.963193 -1.101110 9 1 0 0.018824 -1.281579 0.537389 10 1 0 -1.744554 -2.860851 -0.153704 11 1 0 -2.281361 -1.946981 1.231507 12 1 0 -3.007346 -1.450414 -1.698193 13 6 0 -4.728000 0.452557 -1.374953 14 1 0 -4.278688 0.520526 -2.371275 15 1 0 -5.513015 -0.306905 -1.417155 16 1 0 -5.214927 1.406909 -1.149352 17 6 0 -4.395705 0.108882 1.054202 18 1 0 -4.702992 1.125794 1.313635 19 1 0 -5.300270 -0.502751 1.007003 20 1 0 -3.793902 -0.279332 1.875894 21 6 0 -1.263863 0.656436 1.864576 22 1 0 -0.266197 0.630400 2.308812 23 1 0 -1.758659 1.570262 2.199993 24 1 0 -1.808227 -0.180802 2.297472 25 6 0 -2.737551 2.450717 -0.215256 26 1 0 -3.564837 2.799665 -0.835301 27 1 0 -3.007264 2.661481 0.823108 28 6 0 -1.495965 3.325676 -0.620289 29 1 0 -1.354425 3.219011 -1.700215 30 1 0 -1.679267 4.371895 -0.369733 31 6 0 0.100645 1.452894 -0.252866 32 1 0 -0.019208 1.299948 -1.329144 33 6 0 -0.363345 2.761379 0.118662 34 6 0 0.151855 3.484932 1.289195 35 1 0 -0.616384 4.100598 1.764541 36 1 0 0.666561 2.855660 2.014545 37 1 0 0.898270 4.193541 0.889103 38 6 0 1.498746 1.023300 0.217856 39 1 0 1.446442 0.440156 1.141019 40 7 0 -6.392614 -3.213877 -0.312931 41 1 0 -7.014259 -3.094508 -1.105955 42 1 0 -6.029556 -4.159986 -0.369892 43 1 0 -6.970300 -3.176062 0.519826 44 1 0 -4.103729 -2.059251 -0.464349 45 1 0 2.084431 1.915131 0.462817 46 6 0 2.278379 0.215854 -0.834439 47 1 0 1.784781 -0.742990 -1.009183 48 1 0 2.266146 0.758618 -1.787425 49 6 0 3.711495 -0.018695 -0.407805 50 6 0 4.676516 1.074094 -0.772368 51 1 0 4.323115 2.052303 -0.427810 52 1 0 5.675866 0.924300 -0.364721 53 1 0 4.768711 1.140309 -1.861147 54 6 0 4.020676 -1.142585 0.254055 55 1 0 3.231548 -1.876531 0.419163 56 6 0 5.350378 -1.537581 0.791934 57 1 0 5.290948 -1.778504 1.855845 58 1 0 6.117920 -0.786084 0.642234 59 17 0 5.940893 -3.047438 -0.009383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561228 0.1068248 0.0881215 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.7830945933 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000029 -0.000091 -0.000016 Rot= 1.000000 0.000024 0.000007 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98349923 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17900198D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208000 -0.000191183 0.000158867 2 6 -0.000172274 0.000404212 -0.000212800 3 6 -0.000351587 0.000256539 -0.000091198 4 6 -0.000070202 0.000102752 -0.000128939 5 6 0.000058304 -0.000045414 -0.000027978 6 6 -0.000480320 -0.000343546 0.000119741 7 1 0.000069074 0.000030472 -0.000037691 8 1 0.000001179 0.000009638 -0.000024785 9 1 0.000302125 -0.000026618 0.000167806 10 1 -0.000030314 -0.000018706 0.000031416 11 1 -0.000030237 0.000015522 0.000082316 12 1 -0.000024790 -0.000062860 -0.000011854 13 6 -0.000256531 0.000707623 0.000161427 14 1 -0.000004549 0.000042254 -0.000024272 15 1 0.000155225 0.000005615 -0.000004208 16 1 0.000382211 -0.000795897 -0.000117999 17 6 0.000019224 -0.000303748 -0.000110862 18 1 -0.000130057 0.000311928 0.000023204 19 1 -0.000008799 0.000080416 -0.000035057 20 1 0.000120464 -0.000055443 0.000081235 21 6 -0.000043508 0.000128865 -0.000174760 22 1 0.000164212 -0.000005010 0.000271540 23 1 0.000063704 -0.000068477 -0.000039081 24 1 -0.000088993 -0.000048062 -0.000015899 25 6 0.000346128 -0.000112052 -0.000029744 26 1 0.000096984 -0.000088736 0.000039267 27 1 0.000061384 -0.000050212 -0.000116045 28 6 0.000262684 -0.000332756 -0.000499967 29 1 -0.000223302 0.000035724 0.000718621 30 1 0.000039885 0.000031358 -0.000001055 31 6 -0.000004404 -0.000393488 -0.000110179 32 1 -0.000038779 0.000008452 0.000104932 33 6 -0.000202609 0.000272760 -0.000271076 34 6 0.000030669 0.000236839 0.000508685 35 1 0.000303269 -0.000289424 -0.000212108 36 1 -0.000198774 0.000270148 -0.000275405 37 1 -0.000096850 -0.000159597 0.000049565 38 6 0.000076650 0.000236714 -0.000238653 39 1 -0.000075229 -0.000091366 0.000255107 40 7 0.000141731 -0.000504400 -0.000139365 41 1 0.000180006 -0.000023236 0.000383497 42 1 -0.000184127 0.000484786 -0.000041031 43 1 -0.000144941 0.000057811 -0.000105651 44 1 0.000296392 0.000226887 -0.000194637 45 1 0.000117055 -0.000088516 -0.000034064 46 6 -0.000197327 -0.000233168 0.000190976 47 1 -0.000109810 -0.000021119 -0.000017769 48 1 0.000019281 0.000168045 -0.000235343 49 6 0.000150004 0.002083330 -0.000050765 50 6 -0.000090311 -0.000909950 0.000644987 51 1 0.000030313 0.000046637 0.000247395 52 1 -0.000369452 0.000217458 -0.000158112 53 1 0.000152075 0.000067507 -0.000638345 54 6 -0.000169143 -0.001729370 0.000609243 55 1 0.000707344 0.000510454 -0.000004700 56 6 -0.001765489 -0.002414066 0.000497903 57 1 0.000173016 0.000396549 -0.000849703 58 1 0.001420365 0.001375264 -0.000023984 59 17 -0.000170250 0.000583863 -0.000042643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414066 RMS 0.000421774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt404 Step number 1 out of a maximum of 20 Point Number: 404 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13378 NET REACTION COORDINATE UP TO THIS POINT = 57.82744 # OF POINTS ALONG THE PATH = 404 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695206 0.046401 -0.309545 2 6 0 -2.439713 0.978306 -0.445173 3 6 0 -1.189781 0.516500 0.343239 4 6 0 -0.837380 -0.926715 -0.042512 5 6 0 -2.038551 -1.857333 0.168856 6 6 0 -3.248997 -1.393202 -0.626797 7 1 0 -2.161595 0.874315 -1.505108 8 1 0 -0.558039 -0.962535 -1.101641 9 1 0 0.021577 -1.278493 0.537551 10 1 0 -1.743584 -2.861563 -0.151862 11 1 0 -2.280225 -1.946565 1.232849 12 1 0 -3.007388 -1.452789 -1.697304 13 6 0 -4.727110 0.452034 -1.374805 14 1 0 -4.277618 0.520079 -2.371244 15 1 0 -5.512131 -0.307538 -1.417035 16 1 0 -5.211580 1.404605 -1.148205 17 6 0 -4.395358 0.109043 1.054261 18 1 0 -4.705801 1.127011 1.311296 19 1 0 -5.299281 -0.504040 1.007268 20 1 0 -3.791960 -0.276214 1.877215 21 6 0 -1.264460 0.657289 1.863677 22 1 0 -0.266967 0.632372 2.310853 23 1 0 -1.760224 1.570641 2.198720 24 1 0 -1.808561 -0.180675 2.296495 25 6 0 -2.736131 2.450237 -0.214897 26 1 0 -3.563517 2.799439 -0.834182 27 1 0 -3.005488 2.659765 0.823361 28 6 0 -1.495548 3.325022 -0.620452 29 1 0 -1.357935 3.218161 -1.698466 30 1 0 -1.678691 4.371429 -0.370118 31 6 0 0.100106 1.452404 -0.253626 32 1 0 -0.020171 1.298829 -1.329476 33 6 0 -0.363481 2.761549 0.117385 34 6 0 0.152008 3.485344 1.288450 35 1 0 -0.614540 4.103037 1.761022 36 1 0 0.663587 2.855772 2.014176 37 1 0 0.901603 4.190118 0.888709 38 6 0 1.498163 1.024091 0.218094 39 1 0 1.443538 0.439597 1.141233 40 7 0 -6.393020 -3.213601 -0.312549 41 1 0 -7.014808 -3.096248 -1.104508 42 1 0 -6.030597 -4.158643 -0.368313 43 1 0 -6.969835 -3.174155 0.520614 44 1 0 -4.102969 -2.059818 -0.464790 45 1 0 2.085284 1.914375 0.465049 46 6 0 2.278296 0.217419 -0.833201 47 1 0 1.784250 -0.740941 -1.009851 48 1 0 2.268071 0.762531 -1.786318 49 6 0 3.711689 -0.015400 -0.404505 50 6 0 4.675570 1.073744 -0.769108 51 1 0 4.302779 2.056703 -0.450778 52 1 0 5.667063 0.942081 -0.333208 53 1 0 4.795393 1.119333 -1.859784 54 6 0 4.020529 -1.144833 0.253468 55 1 0 3.232748 -1.876699 0.419497 56 6 0 5.349292 -1.542096 0.790303 57 1 0 5.291254 -1.779976 1.852435 58 1 0 6.119711 -0.785725 0.644697 59 17 0 5.940716 -3.046834 -0.010854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561637 0.1068444 0.0881292 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0292812874 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000048 0.000020 0.000100 Rot= 1.000000 0.000022 0.000008 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98348671 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17875884D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067516 0.000087325 -0.000294653 2 6 0.000191235 -0.000412039 0.000135584 3 6 0.000170930 -0.000199123 0.000094965 4 6 0.000243046 -0.000163976 0.000301734 5 6 -0.000010304 0.000026853 -0.000011220 6 6 0.000474622 0.000350508 -0.000145874 7 1 -0.000062648 -0.000024284 0.000027842 8 1 -0.000000191 -0.000032929 0.000023565 9 1 -0.000443619 0.000068174 -0.000291029 10 1 0.000024987 0.000025540 0.000033135 11 1 0.000029563 0.000021214 -0.000018638 12 1 0.000026579 0.000055323 0.000063909 13 6 0.000326728 -0.000723064 -0.000138564 14 1 -0.000051593 0.000014980 0.000107351 15 1 0.000118786 0.000103237 -0.000051517 16 1 -0.000425996 0.000543910 0.000078251 17 6 -0.000145324 0.000230381 0.000350853 18 1 0.000190169 -0.000456161 -0.000097063 19 1 0.000190151 0.000097489 0.000086102 20 1 -0.000320873 0.000125541 -0.000292023 21 6 0.000192789 -0.000044717 0.000295245 22 1 -0.000343421 -0.000023960 -0.000229765 23 1 0.000008671 -0.000041706 0.000008636 24 1 0.000036201 0.000173898 -0.000115837 25 6 -0.000317961 0.000050952 -0.000042322 26 1 -0.000078890 0.000092841 -0.000033787 27 1 -0.000007076 0.000029860 0.000125941 28 6 -0.000313950 0.000427781 0.000429622 29 1 0.000227534 -0.000103480 -0.000779985 30 1 -0.000021899 -0.000035410 0.000009174 31 6 0.000085486 0.000283993 0.000146253 32 1 0.000067488 0.000022672 -0.000094795 33 6 0.000385640 -0.000056369 0.000205934 34 6 0.000035757 -0.000147547 -0.000551367 35 1 -0.000212810 0.000155915 0.000155168 36 1 0.000088019 -0.000161393 0.000228733 37 1 0.000037361 0.000059058 -0.000053321 38 6 -0.000210969 -0.000321448 0.000404737 39 1 0.000076705 0.000183341 -0.000157668 40 7 0.000226877 0.000314437 0.000439259 41 1 -0.000357437 0.000188368 -0.000280244 42 1 0.000294767 -0.000557798 -0.000023857 43 1 -0.000172521 0.000071590 -0.000038867 44 1 -0.000304313 -0.000279717 0.000160944 45 1 -0.000124625 0.000088290 -0.000042407 46 6 0.000246113 0.000252847 -0.000478469 47 1 0.000100711 0.000016359 -0.000031419 48 1 -0.000016777 -0.000289272 0.000355444 49 6 -0.000535729 -0.002531508 0.000940144 50 6 0.001149079 0.001828806 -0.000364608 51 1 0.000970651 -0.001276399 -0.000592723 52 1 -0.001185670 0.000310750 -0.000570556 53 1 -0.000284811 0.000101599 0.001555230 54 6 0.000020324 0.001888827 -0.000596263 55 1 -0.000523861 -0.000368513 -0.000057260 56 6 0.001008886 0.001535688 -0.000508459 57 1 -0.000168372 -0.000330570 0.000772786 58 1 -0.000846970 -0.000808638 0.000019018 59 17 0.000175236 -0.000438326 -0.000571003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531508 RMS 0.000463639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt405 Step number 1 out of a maximum of 20 Point Number: 405 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13324 NET REACTION COORDINATE UP TO THIS POINT = 57.96068 # OF POINTS ALONG THE PATH = 405 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694985 0.046372 -0.310516 2 6 0 -2.439245 0.977471 -0.445412 3 6 0 -1.189543 0.516100 0.343704 4 6 0 -0.837114 -0.926969 -0.041602 5 6 0 -2.038704 -1.856492 0.170049 6 6 0 -3.248494 -1.393116 -0.626710 7 1 0 -2.161073 0.873000 -1.505240 8 1 0 -0.557138 -0.963346 -1.100559 9 1 0 0.019226 -1.280501 0.537907 10 1 0 -1.743499 -2.861502 -0.148333 11 1 0 -2.279732 -1.943639 1.234683 12 1 0 -3.006347 -1.453878 -1.696868 13 6 0 -4.725698 0.451514 -1.376034 14 1 0 -4.275611 0.520037 -2.371966 15 1 0 -5.510241 -0.307961 -1.419396 16 1 0 -5.212672 1.404961 -1.149900 17 6 0 -4.395946 0.108855 1.053416 18 1 0 -4.702380 1.125912 1.311836 19 1 0 -5.300537 -0.501818 1.006522 20 1 0 -3.794715 -0.279338 1.874806 21 6 0 -1.265604 0.657671 1.864062 22 1 0 -0.268450 0.635423 2.310147 23 1 0 -1.763492 1.569949 2.198532 24 1 0 -1.807669 -0.181249 2.296511 25 6 0 -2.736841 2.450278 -0.216915 26 1 0 -3.563831 2.799460 -0.836973 27 1 0 -3.005935 2.660823 0.821177 28 6 0 -1.495630 3.325399 -0.622524 29 1 0 -1.354655 3.216553 -1.701866 30 1 0 -1.679551 4.371844 -0.373503 31 6 0 0.100331 1.452705 -0.253439 32 1 0 -0.019168 1.299659 -1.329711 33 6 0 -0.363169 2.762193 0.116901 34 6 0 0.151855 3.485518 1.287408 35 1 0 -0.614373 4.106356 1.758406 36 1 0 0.660509 2.854971 2.015590 37 1 0 0.904458 4.187928 0.888024 38 6 0 1.497517 1.022546 0.218980 39 1 0 1.443058 0.437906 1.140975 40 7 0 -6.393029 -3.212772 -0.309641 41 1 0 -7.016798 -3.096812 -1.101643 42 1 0 -6.027908 -4.158192 -0.365013 43 1 0 -6.969244 -3.173478 0.523812 44 1 0 -4.102796 -2.060850 -0.463144 45 1 0 2.083347 1.913509 0.466809 46 6 0 2.279076 0.216904 -0.833566 47 1 0 1.784578 -0.740940 -1.012298 48 1 0 2.271156 0.761111 -1.785355 49 6 0 3.710846 -0.017735 -0.401240 50 6 0 4.676700 1.075948 -0.763013 51 1 0 4.296541 2.059801 -0.470358 52 1 0 5.660284 0.955532 -0.310835 53 1 0 4.811571 1.103295 -1.850027 54 6 0 4.019849 -1.143602 0.256634 55 1 0 3.231123 -1.878054 0.418950 56 6 0 5.348857 -1.541953 0.792884 57 1 0 5.289353 -1.787980 1.855567 58 1 0 6.118200 -0.787298 0.649079 59 17 0 5.940613 -3.046626 -0.015881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561853 0.1068511 0.0881344 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9626700193 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000011 -0.000090 0.000119 Rot= 1.000000 0.000036 0.000017 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98349646 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17860484D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034107 -0.000102435 0.000191416 2 6 -0.000023339 0.000078356 -0.000005645 3 6 -0.000050427 0.000189155 -0.000079064 4 6 -0.000499045 0.000062640 -0.000330476 5 6 0.000043187 -0.000100791 0.000172838 6 6 -0.000155436 -0.000348514 0.000192541 7 1 0.000001945 -0.000026276 0.000012952 8 1 -0.000046740 -0.000004809 0.000019997 9 1 0.000550318 -0.000075943 0.000347513 10 1 -0.000047697 0.000080021 -0.000006353 11 1 -0.000071115 -0.000007097 -0.000248543 12 1 -0.000000496 0.000025223 -0.000020239 13 6 -0.000362044 0.000438648 -0.000077359 14 1 0.000001018 0.000059316 -0.000011553 15 1 -0.000031944 -0.000108375 -0.000035572 16 1 0.000169250 -0.000415504 -0.000114369 17 6 0.000259922 -0.000147300 -0.000481050 18 1 -0.000188488 0.000514098 0.000115361 19 1 -0.000283047 -0.000120871 -0.000118995 20 1 0.000309321 -0.000149733 0.000377619 21 6 0.000097970 0.000104616 -0.000183034 22 1 0.000084594 -0.000065273 0.000129541 23 1 -0.000014368 0.000021735 -0.000009304 24 1 -0.000098406 -0.000016896 0.000039688 25 6 0.000260559 -0.000061300 -0.000185493 26 1 -0.000017263 -0.000051305 0.000026718 27 1 -0.000064037 0.000042305 0.000130422 28 6 0.000243210 -0.000306391 -0.000420174 29 1 -0.000143674 0.000107898 0.000434392 30 1 0.000042050 0.000037136 -0.000001403 31 6 -0.000104210 -0.000018689 0.000005503 32 1 0.000011366 -0.000050233 0.000092754 33 6 -0.000174554 -0.000200381 -0.000227680 34 6 0.000054991 0.000293805 0.000306348 35 1 0.000218375 -0.000150032 -0.000091630 36 1 -0.000103651 0.000169456 -0.000162412 37 1 -0.000104589 -0.000089444 0.000078983 38 6 0.000081305 0.000263591 -0.000500343 39 1 -0.000012987 -0.000155519 0.000245613 40 7 0.000139985 -0.000448826 -0.000401302 41 1 0.000282208 -0.000030822 0.000413146 42 1 -0.000236251 0.000490273 0.000004990 43 1 -0.000194462 -0.000002317 0.000082345 44 1 0.000202173 0.000233790 -0.000088697 45 1 0.000093566 -0.000064999 -0.000032279 46 6 -0.000041453 -0.000408297 0.000740318 47 1 0.000085684 0.000005655 0.000062817 48 1 -0.000024003 0.000389177 -0.000384988 49 6 0.000127585 0.002327049 -0.000328176 50 6 -0.000301224 -0.001579641 -0.000425222 51 1 -0.000178647 0.000489851 0.000501166 52 1 -0.000116318 0.000085122 -0.000053563 53 1 0.000203337 0.000238002 -0.000107019 54 6 -0.000253291 -0.001904254 0.000735622 55 1 0.000473882 0.000339717 -0.000071787 56 6 -0.000233531 -0.000809037 0.000666324 57 1 0.000093387 0.000268384 -0.000816317 58 1 0.000175974 0.000125334 0.000023018 59 17 -0.000164534 0.000540951 -0.000129908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002327049 RMS 0.000355687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt406 Step number 1 out of a maximum of 20 Point Number: 406 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12665 NET REACTION COORDINATE UP TO THIS POINT = 58.08733 # OF POINTS ALONG THE PATH = 406 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694456 0.045689 -0.311221 2 6 0 -2.438949 0.977067 -0.446443 3 6 0 -1.189495 0.516736 0.343352 4 6 0 -0.836919 -0.926829 -0.040667 5 6 0 -2.037806 -1.856825 0.171014 6 6 0 -3.247156 -1.393906 -0.626261 7 1 0 -2.160393 0.871484 -1.506027 8 1 0 -0.557052 -0.963970 -1.099545 9 1 0 0.021936 -1.277612 0.540103 10 1 0 -1.742255 -2.861416 -0.147283 11 1 0 -2.280922 -1.943913 1.234439 12 1 0 -3.004314 -1.454325 -1.696230 13 6 0 -4.726285 0.449063 -1.377959 14 1 0 -4.275160 0.517432 -2.373617 15 1 0 -5.510243 -0.311565 -1.421412 16 1 0 -5.213359 1.401988 -1.153297 17 6 0 -4.395558 0.109365 1.052089 18 1 0 -4.703088 1.127730 1.309917 19 1 0 -5.301180 -0.500814 1.003769 20 1 0 -3.794697 -0.278572 1.875315 21 6 0 -1.266408 0.659492 1.863440 22 1 0 -0.269923 0.637888 2.311795 23 1 0 -1.765460 1.572008 2.195980 24 1 0 -1.809460 -0.178919 2.296507 25 6 0 -2.736874 2.449909 -0.219419 26 1 0 -3.563623 2.797552 -0.840766 27 1 0 -3.008258 2.662014 0.818358 28 6 0 -1.495480 3.324485 -0.624671 29 1 0 -1.354848 3.215921 -1.703172 30 1 0 -1.679249 4.371274 -0.376494 31 6 0 0.100505 1.452843 -0.252973 32 1 0 -0.017799 1.297942 -1.328965 33 6 0 -0.363958 2.761947 0.116064 34 6 0 0.150217 3.487430 1.286626 35 1 0 -0.616379 4.107454 1.756924 36 1 0 0.658815 2.858107 2.015018 37 1 0 0.902086 4.190139 0.887522 38 6 0 1.497455 1.024127 0.221225 39 1 0 1.440982 0.438190 1.143250 40 7 0 -6.394055 -3.211846 -0.306076 41 1 0 -7.018968 -3.097853 -1.096196 42 1 0 -6.027663 -4.155851 -0.360532 43 1 0 -6.969302 -3.173013 0.528480 44 1 0 -4.101446 -2.060213 -0.462929 45 1 0 2.083546 1.914251 0.470884 46 6 0 2.280479 0.219090 -0.829364 47 1 0 1.787026 -0.738917 -1.009215 48 1 0 2.273550 0.766693 -1.781246 49 6 0 3.711938 -0.014847 -0.396631 50 6 0 4.678037 1.074609 -0.757114 51 1 0 4.290305 2.060197 -0.472266 52 1 0 5.656727 0.961861 -0.290082 53 1 0 4.827779 1.097085 -1.843287 54 6 0 4.019311 -1.146844 0.256593 55 1 0 3.231057 -1.879875 0.416853 56 6 0 5.347830 -1.546495 0.792647 57 1 0 5.288483 -1.794379 1.852849 58 1 0 6.116553 -0.790739 0.652028 59 17 0 5.940262 -3.045913 -0.020696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3562167 0.1068550 0.0881301 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0590194771 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000007 0.000016 0.000199 Rot= 1.000000 0.000028 0.000021 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98350309 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17901092D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080990 0.000023563 -0.000118116 2 6 -0.000075372 0.000097609 -0.000052925 3 6 -0.000072317 -0.000068564 0.000061488 4 6 0.000538847 0.000006541 0.000329616 5 6 -0.000009196 0.000062077 -0.000020903 6 6 0.000068629 0.000187958 -0.000069192 7 1 0.000018844 0.000021802 -0.000020675 8 1 0.000029462 0.000001122 -0.000025531 9 1 -0.000439198 0.000025744 -0.000274739 10 1 0.000010270 -0.000109830 -0.000035587 11 1 0.000017773 -0.000034142 0.000248568 12 1 -0.000045086 -0.000039341 -0.000063133 13 6 0.000244338 -0.000092774 -0.000034979 14 1 -0.000067820 0.000006714 0.000059840 15 1 0.000185113 0.000076692 0.000027387 16 1 -0.000068036 -0.000051910 0.000040655 17 6 -0.000208056 0.000186592 0.000228578 18 1 0.000130779 -0.000293804 -0.000086269 19 1 0.000097644 0.000031063 0.000069259 20 1 -0.000150328 0.000074848 -0.000189654 21 6 -0.000103277 0.000014265 0.000146207 22 1 -0.000077551 -0.000046892 -0.000057866 23 1 0.000072687 -0.000030251 0.000019446 24 1 0.000044573 0.000116793 -0.000076683 25 6 -0.000111735 0.000002226 0.000082853 26 1 0.000041443 0.000015615 0.000005611 27 1 0.000118290 -0.000083970 -0.000191642 28 6 -0.000054489 0.000083643 0.000058885 29 1 0.000039414 -0.000061757 -0.000119962 30 1 0.000013188 -0.000032747 0.000036537 31 6 0.000093018 -0.000065906 0.000029694 32 1 -0.000008444 0.000051672 -0.000025406 33 6 0.000111799 0.000308703 -0.000009992 34 6 -0.000137920 -0.000097941 -0.000238065 35 1 -0.000060801 0.000013088 0.000002732 36 1 0.000072092 -0.000067545 0.000109908 37 1 0.000035317 0.000028153 -0.000067525 38 6 -0.000127061 -0.000277092 0.000402491 39 1 0.000073398 0.000181781 -0.000117964 40 7 0.000125487 0.000142524 0.000628054 41 1 -0.000208549 0.000062381 -0.000296158 42 1 0.000082947 -0.000239639 -0.000101162 43 1 -0.000005001 0.000049467 -0.000134270 44 1 -0.000153500 -0.000234042 -0.000029137 45 1 -0.000027777 0.000096857 -0.000020309 46 6 0.000078679 0.000449610 -0.000539134 47 1 0.000012424 0.000027580 -0.000087552 48 1 -0.000038745 -0.000392362 0.000375077 49 6 -0.000298347 -0.001965100 0.000675673 50 6 0.000763603 0.001060523 0.000199437 51 1 0.000459829 -0.000485083 -0.000205324 52 1 -0.000618748 0.000043752 -0.000479524 53 1 -0.000124968 0.000146000 0.000552011 54 6 0.000065118 0.001420314 -0.000256055 55 1 -0.000343287 -0.000259789 -0.000002093 56 6 -0.000191302 -0.000026682 -0.000360832 57 1 -0.000069096 -0.000138981 0.000479097 58 1 0.000212048 0.000235563 -0.000043707 59 17 0.000119943 -0.000156690 -0.000417040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965100 RMS 0.000283293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt407 Step number 1 out of a maximum of 20 Point Number: 407 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12748 NET REACTION COORDINATE UP TO THIS POINT = 58.21481 # OF POINTS ALONG THE PATH = 407 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694269 0.044955 -0.312040 2 6 0 -2.438846 0.976558 -0.447663 3 6 0 -1.189723 0.517155 0.343359 4 6 0 -0.836176 -0.926447 -0.039531 5 6 0 -2.037317 -1.856894 0.172026 6 6 0 -3.247077 -1.394999 -0.625905 7 1 0 -2.159533 0.870282 -1.507046 8 1 0 -0.555533 -0.963989 -1.098174 9 1 0 0.020744 -1.277891 0.541349 10 1 0 -1.741050 -2.861601 -0.145757 11 1 0 -2.279925 -1.943919 1.236103 12 1 0 -3.004389 -1.456922 -1.696009 13 6 0 -4.724415 0.447735 -1.379390 14 1 0 -4.273180 0.514789 -2.375003 15 1 0 -5.508463 -0.312560 -1.422128 16 1 0 -5.211390 1.400944 -1.155652 17 6 0 -4.396383 0.109778 1.050940 18 1 0 -4.701520 1.128136 1.308388 19 1 0 -5.302695 -0.499100 1.002243 20 1 0 -3.796820 -0.279432 1.873972 21 6 0 -1.267667 0.661107 1.863288 22 1 0 -0.271407 0.639564 2.311958 23 1 0 -1.766437 1.574286 2.194554 24 1 0 -1.811586 -0.176450 2.296681 25 6 0 -2.736676 2.449339 -0.221683 26 1 0 -3.562607 2.797090 -0.843816 27 1 0 -3.007892 2.661376 0.815360 28 6 0 -1.495151 3.323958 -0.626516 29 1 0 -1.354019 3.214604 -1.704840 30 1 0 -1.679362 4.370698 -0.378655 31 6 0 0.100998 1.453026 -0.252884 32 1 0 -0.016339 1.297928 -1.328919 33 6 0 -0.363731 2.762670 0.114861 34 6 0 0.148614 3.488865 1.285192 35 1 0 -0.621151 4.104688 1.756369 36 1 0 0.661139 2.862088 2.013049 37 1 0 0.895722 4.196470 0.885514 38 6 0 1.497746 1.024814 0.222576 39 1 0 1.441059 0.439178 1.144174 40 7 0 -6.394761 -3.211496 -0.301823 41 1 0 -7.022005 -3.098301 -1.091120 42 1 0 -6.027431 -4.155619 -0.356902 43 1 0 -6.968821 -3.173062 0.533124 44 1 0 -4.101233 -2.062256 -0.461844 45 1 0 2.082808 1.915737 0.472836 46 6 0 2.280990 0.220448 -0.828911 47 1 0 1.785760 -0.736587 -1.010211 48 1 0 2.275076 0.767177 -1.779729 49 6 0 3.711756 -0.016544 -0.394766 50 6 0 4.679869 1.076748 -0.748484 51 1 0 4.303280 2.057478 -0.441136 52 1 0 5.662232 0.951029 -0.297067 53 1 0 4.816999 1.119093 -1.834074 54 6 0 4.018465 -1.147165 0.257237 55 1 0 3.229519 -1.882199 0.413008 56 6 0 5.345852 -1.549183 0.794109 57 1 0 5.282875 -1.803929 1.853927 58 1 0 6.115266 -0.791518 0.660212 59 17 0 5.940573 -3.046049 -0.025358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561562 0.1068615 0.0881246 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0086175585 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000033 0.000011 0.000227 Rot= 1.000000 0.000005 0.000020 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98352929 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18022873D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100403 -0.000056231 -0.000009196 2 6 0.000169746 -0.000061801 -0.000018959 3 6 0.000067119 -0.000089870 0.000003948 4 6 -0.000331294 0.000035815 -0.000078251 5 6 -0.000007150 0.000051764 0.000087312 6 6 0.000088486 -0.000108226 0.000084133 7 1 -0.000013865 -0.000013625 0.000022886 8 1 -0.000007329 -0.000015818 -0.000035589 9 1 0.000243856 -0.000071149 0.000166113 10 1 -0.000020628 -0.000022148 -0.000022675 11 1 0.000009722 0.000023763 -0.000091497 12 1 -0.000032024 0.000018377 0.000063665 13 6 -0.000096009 0.000014171 -0.000152745 14 1 -0.000026382 0.000028877 0.000036461 15 1 0.000045223 0.000006806 -0.000031793 16 1 -0.000072620 -0.000045426 -0.000003129 17 6 0.000002362 -0.000142536 -0.000132422 18 1 -0.000064903 0.000133344 0.000040304 19 1 0.000006305 0.000027757 0.000022546 20 1 0.000025541 -0.000003669 0.000025701 21 6 -0.000097571 0.000126594 0.000052781 22 1 -0.000052001 -0.000060589 -0.000003368 23 1 0.000088882 -0.000058677 0.000033163 24 1 0.000030576 0.000062374 -0.000055545 25 6 0.000068892 -0.000013484 -0.000261489 26 1 -0.000065527 0.000019722 0.000008171 27 1 -0.000072589 0.000064648 0.000239872 28 6 -0.000094725 0.000105592 -0.000020742 29 1 0.000043579 -0.000004667 -0.000145526 30 1 -0.000022550 0.000010207 -0.000021693 31 6 0.000010631 0.000148609 0.000142358 32 1 -0.000040139 -0.000013755 -0.000031536 33 6 0.000076315 -0.000227952 -0.000061392 34 6 -0.000121384 0.000201758 -0.000040189 35 1 0.000057848 -0.000011545 0.000008805 36 1 0.000037778 -0.000075873 0.000047712 37 1 0.000016577 -0.000011489 -0.000010348 38 6 -0.000062227 0.000086031 -0.000092528 39 1 0.000056809 -0.000059314 0.000098597 40 7 0.000024185 -0.000123590 -0.000145826 41 1 0.000218431 -0.000030705 0.000118358 42 1 -0.000104202 0.000139378 -0.000074688 43 1 -0.000141387 0.000026597 0.000197322 44 1 0.000077854 0.000084750 -0.000044212 45 1 -0.000040995 -0.000082458 -0.000102678 46 6 0.000081645 -0.000234892 0.000375626 47 1 0.000122952 0.000033617 0.000018627 48 1 0.000016701 0.000189585 -0.000234802 49 6 0.000175380 0.001157679 -0.000425836 50 6 -0.000435662 -0.000693337 0.000402889 51 1 -0.000288191 0.000687253 0.000219045 52 1 0.000447762 -0.000247196 0.000130551 53 1 -0.000125753 -0.000011604 -0.000472613 54 6 -0.000241938 -0.001131595 0.000374796 55 1 0.000234009 0.000230095 0.000005001 56 6 0.000174475 -0.000187282 0.000430037 57 1 0.000071753 0.000156984 -0.000428515 58 1 -0.000183950 -0.000345287 0.000011817 59 17 -0.000028804 0.000383641 -0.000218815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157679 RMS 0.000203629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt408 Step number 1 out of a maximum of 20 Point Number: 408 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13923 NET REACTION COORDINATE UP TO THIS POINT = 58.35404 # OF POINTS ALONG THE PATH = 408 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.693893 0.045346 -0.311948 2 6 0 -2.438095 0.976353 -0.447572 3 6 0 -1.189500 0.516901 0.343630 4 6 0 -0.836758 -0.926783 -0.039197 5 6 0 -2.037448 -1.856945 0.172345 6 6 0 -3.246637 -1.394736 -0.625483 7 1 0 -2.159387 0.869649 -1.506859 8 1 0 -0.556278 -0.964406 -1.098031 9 1 0 0.021887 -1.277256 0.542309 10 1 0 -1.741675 -2.861469 -0.146331 11 1 0 -2.280534 -1.944183 1.235819 12 1 0 -3.004178 -1.456173 -1.695446 13 6 0 -4.724831 0.448094 -1.379344 14 1 0 -4.273521 0.514735 -2.375061 15 1 0 -5.509179 -0.311540 -1.421551 16 1 0 -5.211999 1.401927 -1.155973 17 6 0 -4.396242 0.109540 1.050870 18 1 0 -4.702883 1.128218 1.308924 19 1 0 -5.302440 -0.499346 1.002257 20 1 0 -3.796711 -0.279455 1.874273 21 6 0 -1.266996 0.660856 1.863453 22 1 0 -0.270336 0.636282 2.310985 23 1 0 -1.762595 1.574941 2.196071 24 1 0 -1.812543 -0.175960 2.296375 25 6 0 -2.736893 2.449636 -0.222651 26 1 0 -3.563253 2.796450 -0.844509 27 1 0 -3.009934 2.662708 0.815040 28 6 0 -1.495595 3.324427 -0.627296 29 1 0 -1.352487 3.214935 -1.706199 30 1 0 -1.680212 4.371182 -0.379765 31 6 0 0.100960 1.453203 -0.252919 32 1 0 -0.016700 1.297496 -1.328924 33 6 0 -0.364098 2.762323 0.114912 34 6 0 0.148679 3.489378 1.284949 35 1 0 -0.622479 4.100479 1.760048 36 1 0 0.666418 2.863243 2.009872 37 1 0 0.890715 4.202115 0.884962 38 6 0 1.497889 1.025341 0.221947 39 1 0 1.442623 0.440539 1.144373 40 7 0 -6.394671 -3.212086 -0.302122 41 1 0 -7.018775 -3.095391 -1.092125 42 1 0 -6.029732 -4.156812 -0.358983 43 1 0 -6.969203 -3.174668 0.533060 44 1 0 -4.101054 -2.060661 -0.461432 45 1 0 2.082861 1.916271 0.469695 46 6 0 2.281252 0.219685 -0.827961 47 1 0 1.786492 -0.737764 -1.007419 48 1 0 2.275040 0.766745 -1.780718 49 6 0 3.712791 -0.015075 -0.395132 50 6 0 4.678612 1.076159 -0.748258 51 1 0 4.318613 2.053310 -0.401407 52 1 0 5.673363 0.928540 -0.327763 53 1 0 4.785645 1.149295 -1.837127 54 6 0 4.018555 -1.149182 0.256369 55 1 0 3.230267 -1.881651 0.414172 56 6 0 5.346040 -1.549830 0.794301 57 1 0 5.283967 -1.800347 1.853060 58 1 0 6.113957 -0.794076 0.658106 59 17 0 5.940330 -3.045695 -0.024936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561310 0.1068653 0.0881252 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0062472860 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000019 0.000054 -0.000014 Rot= 1.000000 -0.000028 -0.000006 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98352978 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18110500D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069517 -0.000085382 -0.000017927 2 6 -0.000372252 0.000283488 0.000074470 3 6 -0.000110560 0.000112404 -0.000055656 4 6 0.000743740 -0.000028767 0.000264186 5 6 -0.000012277 -0.000037105 -0.000069514 6 6 -0.000041232 0.000302965 -0.000060917 7 1 0.000082664 -0.000006480 -0.000081005 8 1 0.000010342 -0.000012538 0.000059450 9 1 -0.000483525 0.000057149 -0.000324827 10 1 0.000021252 -0.000057109 0.000038611 11 1 -0.000001548 -0.000030130 0.000200319 12 1 0.000012844 -0.000057275 -0.000068321 13 6 0.000132847 0.000383434 -0.000024237 14 1 -0.000087750 0.000025735 0.000076003 15 1 -0.000019342 -0.000159134 -0.000038410 16 1 0.000143621 -0.000346372 -0.000037928 17 6 -0.000112449 0.000427337 0.000182248 18 1 0.000173055 -0.000335894 -0.000105358 19 1 -0.000009317 -0.000068889 -0.000021693 20 1 -0.000040278 0.000049975 -0.000069291 21 6 0.000054232 -0.000128743 0.000043866 22 1 -0.000036147 -0.000058436 0.000063052 23 1 -0.000061916 0.000078081 -0.000003220 24 1 0.000038725 0.000131721 -0.000027309 25 6 -0.000005595 -0.000063609 0.000477340 26 1 -0.000062953 0.000014889 -0.000151914 27 1 0.000272873 -0.000151158 -0.000464341 28 6 0.000235942 -0.000264637 -0.000213632 29 1 -0.000136189 0.000042621 0.000377952 30 1 0.000066855 -0.000002287 0.000009718 31 6 0.000024659 -0.000180399 0.000030465 32 1 -0.000040366 0.000037386 0.000020400 33 6 -0.000037478 0.000488734 -0.000198506 34 6 -0.000063518 -0.000065102 -0.000008630 35 1 -0.000005451 -0.000024756 -0.000027677 36 1 -0.000040469 0.000030871 0.000028903 37 1 -0.000005200 -0.000079469 -0.000077536 38 6 -0.000115206 -0.000169290 0.000104852 39 1 -0.000030022 0.000083530 0.000071286 40 7 0.000459774 -0.000198169 0.000824387 41 1 -0.000448136 0.000129349 -0.000390496 42 1 0.000042399 -0.000008496 -0.000080650 43 1 -0.000055212 0.000096536 -0.000262356 44 1 -0.000159794 -0.000262815 -0.000014952 45 1 0.000112050 0.000235168 0.000070229 46 6 0.000071275 0.000683254 -0.000768959 47 1 0.000143247 -0.000012683 -0.000084906 48 1 -0.000096976 -0.000502822 0.000683527 49 6 -0.000552427 -0.002694681 0.000680199 50 6 0.000805626 0.001726905 0.000499482 51 1 0.000554845 -0.000768117 -0.000420699 52 1 -0.000513430 0.000134760 -0.000360872 53 1 -0.000247631 -0.000202779 0.000574944 54 6 0.000472517 0.002302833 -0.000568069 55 1 -0.000684331 -0.000563140 0.000011462 56 6 -0.000759778 -0.000470958 -0.000926599 57 1 -0.000029204 -0.000397277 0.000854762 58 1 0.000751169 0.000762859 -0.000097511 59 17 0.000120921 -0.000127087 -0.000198198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694681 RMS 0.000419484 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt409 Step number 1 out of a maximum of 20 Point Number: 409 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14483 NET REACTION COORDINATE UP TO THIS POINT = 58.49887 # OF POINTS ALONG THE PATH = 409 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694128 0.044565 -0.312615 2 6 0 -2.438983 0.976577 -0.448272 3 6 0 -1.189620 0.517788 0.343419 4 6 0 -0.835459 -0.926254 -0.038056 5 6 0 -2.036611 -1.856860 0.173029 6 6 0 -3.246334 -1.395366 -0.625074 7 1 0 -2.158896 0.869560 -1.507573 8 1 0 -0.554024 -0.964730 -1.096520 9 1 0 0.020898 -1.277452 0.543834 10 1 0 -1.740218 -2.861438 -0.145363 11 1 0 -2.279352 -1.944545 1.236922 12 1 0 -3.003697 -1.457814 -1.695061 13 6 0 -4.724835 0.446395 -1.380654 14 1 0 -4.273755 0.511996 -2.376459 15 1 0 -5.509472 -0.314068 -1.421830 16 1 0 -5.210805 1.399836 -1.157649 17 6 0 -4.396139 0.110738 1.050197 18 1 0 -4.700579 1.129220 1.307079 19 1 0 -5.302615 -0.498268 1.002009 20 1 0 -3.796436 -0.278125 1.873600 21 6 0 -1.267591 0.663063 1.863340 22 1 0 -0.271252 0.636558 2.312219 23 1 0 -1.761845 1.578947 2.194358 24 1 0 -1.815387 -0.171675 2.297525 25 6 0 -2.736470 2.449255 -0.222962 26 1 0 -3.562508 2.797072 -0.845609 27 1 0 -3.006605 2.661238 0.813767 28 6 0 -1.495048 3.323610 -0.627957 29 1 0 -1.355061 3.215403 -1.705733 30 1 0 -1.679017 4.370357 -0.379519 31 6 0 0.101085 1.452873 -0.253227 32 1 0 -0.016679 1.296983 -1.328985 33 6 0 -0.363814 2.762713 0.113357 34 6 0 0.147674 3.489426 1.283645 35 1 0 -0.626078 4.095959 1.760494 36 1 0 0.669634 2.865278 2.007083 37 1 0 0.884801 4.207054 0.882893 38 6 0 1.498185 1.026158 0.222459 39 1 0 1.442625 0.441807 1.145333 40 7 0 -6.394340 -3.211937 -0.300165 41 1 0 -7.020087 -3.093695 -1.090183 42 1 0 -6.031168 -4.157140 -0.358855 43 1 0 -6.968000 -3.173963 0.535006 44 1 0 -4.100382 -2.062752 -0.460799 45 1 0 2.082588 1.918141 0.470265 46 6 0 2.281402 0.220473 -0.827617 47 1 0 1.786782 -0.737151 -1.006734 48 1 0 2.274339 0.764994 -1.779121 49 6 0 3.711881 -0.017826 -0.394504 50 6 0 4.678673 1.078297 -0.742071 51 1 0 4.334458 2.049862 -0.367978 52 1 0 5.680833 0.913190 -0.347354 53 1 0 4.762281 1.172582 -1.830883 54 6 0 4.018158 -1.148304 0.257440 55 1 0 3.228443 -1.884247 0.410874 56 6 0 5.344707 -1.552101 0.794696 57 1 0 5.280526 -1.809468 1.854124 58 1 0 6.114811 -0.793193 0.664972 59 17 0 5.940695 -3.045891 -0.027701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561312 0.1068752 0.0881268 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0503898848 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000026 -0.000008 0.000154 Rot= 1.000000 -0.000008 0.000009 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98354729 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18088538D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020404 0.000103481 -0.000089584 2 6 0.000427196 -0.000289401 -0.000197301 3 6 0.000023616 -0.000192659 0.000101882 4 6 -0.000443889 0.000048021 -0.000125123 5 6 0.000011484 0.000010868 0.000045927 6 6 -0.000006844 -0.000116960 0.000031863 7 1 -0.000070973 0.000014610 0.000110040 8 1 -0.000005985 0.000014734 0.000010072 9 1 0.000251277 -0.000019432 0.000155612 10 1 -0.000016308 0.000025510 0.000020388 11 1 0.000001724 0.000046922 -0.000021683 12 1 0.000000057 -0.000000518 0.000000867 13 6 0.000074508 -0.000445130 0.000018280 14 1 -0.000045036 0.000015304 0.000056119 15 1 0.000282575 0.000238447 -0.000040220 16 1 -0.000216580 0.000156894 0.000018480 17 6 -0.000007677 -0.000435814 -0.000010011 18 1 -0.000145959 0.000245364 0.000053473 19 1 0.000087860 0.000125070 0.000058745 20 1 -0.000078188 0.000032063 -0.000098877 21 6 0.000043039 0.000063137 0.000165857 22 1 -0.000190265 0.000017889 -0.000085000 23 1 0.000108369 -0.000160443 -0.000007275 24 1 0.000034141 0.000105591 -0.000137440 25 6 -0.000083313 0.000035590 -0.000687860 26 1 0.000089617 -0.000055056 0.000226133 27 1 -0.000277554 0.000168646 0.000553350 28 6 -0.000316229 0.000436638 0.000392860 29 1 0.000214286 -0.000135197 -0.000639180 30 1 -0.000061166 -0.000030808 -0.000032895 31 6 -0.000003904 0.000210778 0.000109944 32 1 0.000023474 -0.000044734 -0.000115848 33 6 0.000227861 -0.000342881 0.000017313 34 6 0.000035378 0.000272780 0.000003667 35 1 0.000031612 0.000026031 0.000012726 36 1 -0.000045432 -0.000017312 0.000013460 37 1 -0.000037031 -0.000113697 0.000024458 38 6 -0.000052370 -0.000005844 0.000140386 39 1 0.000011279 0.000104534 -0.000045735 40 7 -0.000017660 0.000033725 -0.000435582 41 1 0.000209022 0.000034393 0.000396786 42 1 0.000057564 -0.000092439 -0.000000095 43 1 -0.000251626 0.000040879 0.000128090 44 1 0.000088905 0.000078330 -0.000030020 45 1 -0.000059085 -0.000106374 -0.000072594 46 6 -0.000129422 -0.000626635 0.000524099 47 1 -0.000050062 -0.000004186 -0.000019861 48 1 0.000077838 0.000338353 -0.000465251 49 6 0.000218246 0.001905065 -0.000316826 50 6 0.000106876 -0.000162059 0.000119461 51 1 0.000159033 -0.000336125 -0.000068702 52 1 -0.000369019 0.000191161 -0.000182733 53 1 -0.000025594 -0.000074330 0.000316455 54 6 -0.000614970 -0.001953953 0.000283333 55 1 0.000636710 0.000578113 -0.000046356 56 6 0.000593391 0.000366944 0.000720275 57 1 0.000024749 0.000224161 -0.000612921 58 1 -0.000578337 -0.000719509 0.000073499 59 17 0.000028388 0.000171473 -0.000318927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953953 RMS 0.000310998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt410 Step number 1 out of a maximum of 20 Point Number: 410 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13464 NET REACTION COORDINATE UP TO THIS POINT = 58.63351 # OF POINTS ALONG THE PATH = 410 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.693187 0.044426 -0.312822 2 6 0 -2.437437 0.975738 -0.448959 3 6 0 -1.189495 0.517431 0.343871 4 6 0 -0.835690 -0.926295 -0.037182 5 6 0 -2.036616 -1.856508 0.175318 6 6 0 -3.245777 -1.396102 -0.624175 7 1 0 -2.157724 0.867990 -1.507837 8 1 0 -0.554020 -0.965037 -1.095545 9 1 0 0.021615 -1.276476 0.545290 10 1 0 -1.740342 -2.862008 -0.140521 11 1 0 -2.279242 -1.941200 1.239653 12 1 0 -3.002491 -1.459892 -1.693993 13 6 0 -4.722425 0.446019 -1.381243 14 1 0 -4.270835 0.511542 -2.376738 15 1 0 -5.506705 -0.313222 -1.423646 16 1 0 -5.209941 1.399943 -1.159130 17 6 0 -4.397141 0.110198 1.049435 18 1 0 -4.703743 1.129454 1.305734 19 1 0 -5.303422 -0.498507 1.000840 20 1 0 -3.798147 -0.277921 1.873391 21 6 0 -1.268077 0.663272 1.863457 22 1 0 -0.272101 0.636310 2.311794 23 1 0 -1.760999 1.579208 2.194706 24 1 0 -1.816404 -0.171088 2.296493 25 6 0 -2.737294 2.449206 -0.225834 26 1 0 -3.563500 2.794512 -0.848112 27 1 0 -3.011843 2.663413 0.811778 28 6 0 -1.496041 3.324358 -0.630150 29 1 0 -1.351222 3.213102 -1.709435 30 1 0 -1.681269 4.371238 -0.384176 31 6 0 0.100619 1.453610 -0.253255 32 1 0 -0.016427 1.296648 -1.329390 33 6 0 -0.364450 2.763245 0.112868 34 6 0 0.146556 3.491685 1.282838 35 1 0 -0.629357 4.094284 1.761729 36 1 0 0.672255 2.868846 2.004861 37 1 0 0.879008 4.213527 0.881329 38 6 0 1.497116 1.026520 0.223431 39 1 0 1.441072 0.444120 1.146718 40 7 0 -6.394667 -3.211243 -0.298572 41 1 0 -7.019195 -3.091241 -1.088097 42 1 0 -6.031761 -4.156820 -0.358101 43 1 0 -6.968305 -3.173754 0.537177 44 1 0 -4.099591 -2.063199 -0.460244 45 1 0 2.081421 1.918385 0.470024 46 6 0 2.281439 0.220102 -0.825642 47 1 0 1.787209 -0.737844 -1.004727 48 1 0 2.275666 0.765836 -1.778458 49 6 0 3.712702 -0.015408 -0.391922 50 6 0 4.679012 1.079414 -0.736797 51 1 0 4.350803 2.045825 -0.335371 52 1 0 5.688483 0.898517 -0.367751 53 1 0 4.739691 1.195063 -1.825174 54 6 0 4.017726 -1.152047 0.255637 55 1 0 3.229502 -1.885233 0.409261 56 6 0 5.344292 -1.554737 0.794717 57 1 0 5.279505 -1.811677 1.852238 58 1 0 6.113032 -0.798665 0.665489 59 17 0 5.941378 -3.046014 -0.030403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560660 0.1068751 0.0881180 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9921802795 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000047 0.000039 0.000079 Rot= 1.000000 0.000005 0.000007 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98354515 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18190317D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013106 -0.000182658 0.000055367 2 6 -0.000474408 0.000193717 0.000301624 3 6 -0.000075739 0.000308555 -0.000133314 4 6 0.000260305 -0.000110952 0.000174587 5 6 0.000032459 -0.000083333 0.000113472 6 6 0.000158927 0.000046611 -0.000011614 7 1 0.000042362 -0.000026898 -0.000090639 8 1 -0.000038384 -0.000035579 -0.000009731 9 1 -0.000125733 0.000015562 -0.000108020 10 1 -0.000019241 0.000086518 0.000027863 11 1 -0.000042462 -0.000024502 -0.000164759 12 1 0.000031398 0.000055281 0.000032813 13 6 -0.000128873 0.000527832 -0.000166764 14 1 0.000006763 0.000060004 0.000007670 15 1 -0.000186753 -0.000315304 -0.000023350 16 1 0.000137788 -0.000317285 -0.000062476 17 6 -0.000028441 0.000574318 -0.000016677 18 1 0.000198713 -0.000417571 -0.000085973 19 1 -0.000000324 -0.000090443 -0.000056862 20 1 -0.000022967 0.000025713 0.000051033 21 6 0.000114712 0.000067915 -0.000151042 22 1 0.000110338 -0.000060701 0.000118943 23 1 -0.000121551 0.000101886 -0.000009120 24 1 -0.000094938 -0.000076986 0.000093876 25 6 0.000137633 -0.000097653 0.000907322 26 1 -0.000176492 0.000112116 -0.000348757 27 1 0.000423281 -0.000242016 -0.000750787 28 6 0.000346309 -0.000542021 -0.000766607 29 1 -0.000287618 0.000177482 0.000836748 30 1 0.000066366 0.000072536 0.000027200 31 6 0.000068206 -0.000149800 -0.000008808 32 1 -0.000005390 0.000050716 0.000186182 33 6 -0.000224805 0.000385725 -0.000061156 34 6 -0.000129215 0.000028869 -0.000035836 35 1 0.000104908 -0.000053378 -0.000061214 36 1 -0.000070017 0.000087083 -0.000020349 37 1 0.000006890 -0.000140235 0.000015280 38 6 0.000048089 0.000211981 -0.000354794 39 1 -0.000003902 -0.000195490 0.000271995 40 7 0.000428388 -0.000288020 0.000526279 41 1 -0.000313128 0.000096914 -0.000185353 42 1 -0.000063523 0.000171602 -0.000007180 43 1 -0.000055587 0.000033434 -0.000248549 44 1 -0.000128454 -0.000044608 0.000073608 45 1 0.000083945 0.000121950 0.000008951 46 6 0.000070893 0.000425266 -0.000168427 47 1 0.000121975 0.000081138 -0.000036569 48 1 -0.000112236 -0.000273150 0.000422116 49 6 -0.000327492 -0.002157639 0.000891668 50 6 0.000612163 0.000408962 -0.000036487 51 1 0.000207503 -0.000354399 -0.000150477 52 1 -0.000549043 0.000236648 -0.000156950 53 1 0.000068072 -0.000017514 0.000412301 54 6 0.000753386 0.002408344 -0.000630944 55 1 -0.000739462 -0.000663374 -0.000047706 56 6 -0.000833708 -0.000633977 -0.000596422 57 1 -0.000057465 -0.000224434 0.000587957 58 1 0.000672886 0.000892777 -0.000096603 59 17 0.000135802 -0.000247530 -0.000284540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408344 RMS 0.000379567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt411 Step number 1 out of a maximum of 20 Point Number: 411 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13711 NET REACTION COORDINATE UP TO THIS POINT = 58.77063 # OF POINTS ALONG THE PATH = 411 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.693192 0.043432 -0.314036 2 6 0 -2.438538 0.975998 -0.449223 3 6 0 -1.189727 0.518677 0.343942 4 6 0 -0.834737 -0.925607 -0.035477 5 6 0 -2.035450 -1.856034 0.177057 6 6 0 -3.243876 -1.396477 -0.623670 7 1 0 -2.157660 0.867579 -1.508163 8 1 0 -0.553527 -0.965636 -1.094059 9 1 0 0.022738 -1.274609 0.547099 10 1 0 -1.738581 -2.861463 -0.137801 11 1 0 -2.279653 -1.940342 1.240629 12 1 0 -2.999129 -1.460171 -1.692940 13 6 0 -4.723171 0.443027 -1.383966 14 1 0 -4.270353 0.507997 -2.379036 15 1 0 -5.506987 -0.318488 -1.425936 16 1 0 -5.210772 1.396470 -1.162943 17 6 0 -4.397142 0.111038 1.047859 18 1 0 -4.700793 1.129784 1.303775 19 1 0 -5.304012 -0.497079 0.999038 20 1 0 -3.799197 -0.277783 1.872239 21 6 0 -1.268961 0.665541 1.863479 22 1 0 -0.273582 0.637797 2.314041 23 1 0 -1.761969 1.582265 2.193116 24 1 0 -1.819203 -0.167732 2.296984 25 6 0 -2.736942 2.448961 -0.226566 26 1 0 -3.562691 2.795164 -0.851499 27 1 0 -3.007301 2.662618 0.809175 28 6 0 -1.495672 3.322955 -0.632346 29 1 0 -1.354379 3.212252 -1.709661 30 1 0 -1.680783 4.370312 -0.386984 31 6 0 0.101359 1.453868 -0.252210 32 1 0 -0.015491 1.296079 -1.327773 33 6 0 -0.364816 2.763863 0.111768 34 6 0 0.143871 3.492713 1.281985 35 1 0 -0.634335 4.091578 1.761699 36 1 0 0.672367 2.871654 2.003415 37 1 0 0.873004 4.218257 0.881050 38 6 0 1.497788 1.027833 0.225348 39 1 0 1.441182 0.444378 1.149276 40 7 0 -6.394880 -3.210135 -0.296182 41 1 0 -7.021152 -3.089185 -1.085096 42 1 0 -6.033614 -4.155824 -0.356869 43 1 0 -6.967825 -3.172213 0.539601 44 1 0 -4.098031 -2.063412 -0.459363 45 1 0 2.081539 1.920210 0.472429 46 6 0 2.281801 0.221195 -0.823083 47 1 0 1.787501 -0.736449 -1.002189 48 1 0 2.275029 0.766273 -1.774965 49 6 0 3.712225 -0.017661 -0.390382 50 6 0 4.679334 1.078972 -0.731518 51 1 0 4.364035 2.040463 -0.306475 52 1 0 5.693591 0.885162 -0.382677 53 1 0 4.722541 1.213238 -1.818706 54 6 0 4.017857 -1.151239 0.256246 55 1 0 3.227762 -1.888317 0.404048 56 6 0 5.342860 -1.557617 0.795050 57 1 0 5.275079 -1.820961 1.852573 58 1 0 6.113100 -0.797540 0.672799 59 17 0 5.942145 -3.046174 -0.034449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561056 0.1068733 0.0881153 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0813429931 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000067 -0.000009 0.000172 Rot= 1.000000 0.000002 0.000016 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98354700 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18166318D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141844 0.000189879 0.000036198 2 6 0.000383367 -0.000243706 -0.000303132 3 6 0.000043545 -0.000083460 0.000117288 4 6 -0.000011207 0.000051855 -0.000003010 5 6 0.000062765 0.000030879 0.000034719 6 6 -0.000121795 -0.000069710 0.000048859 7 1 -0.000026233 0.000037315 0.000102697 8 1 0.000005666 0.000029573 0.000079810 9 1 -0.000072519 -0.000016526 -0.000029598 10 1 -0.000009662 -0.000027822 -0.000029160 11 1 -0.000007227 -0.000009755 0.000130036 12 1 -0.000042506 -0.000047192 -0.000104954 13 6 0.000069669 -0.000375990 0.000028982 14 1 -0.000070276 0.000032369 0.000037554 15 1 0.000378630 0.000314059 0.000014028 16 1 -0.000102375 -0.000035398 0.000007730 17 6 0.000027210 -0.000433705 -0.000146259 18 1 -0.000192639 0.000370599 0.000062927 19 1 0.000017947 0.000070485 0.000023959 20 1 0.000039688 -0.000029071 0.000019247 21 6 -0.000028747 0.000008167 0.000119714 22 1 -0.000094382 -0.000012495 -0.000094121 23 1 0.000001162 -0.000003657 0.000028994 24 1 0.000022484 0.000049457 -0.000025613 25 6 -0.000185106 0.000012169 -0.001286774 26 1 0.000319227 -0.000158138 0.000535120 27 1 -0.000461847 0.000245728 0.000862639 28 6 -0.000160113 0.000371190 0.000503579 29 1 0.000234720 -0.000138455 -0.000650030 30 1 0.000005469 -0.000085107 0.000027159 31 6 -0.000135180 0.000107247 -0.000015090 32 1 0.000050189 -0.000019251 -0.000143969 33 6 0.000111826 -0.000211206 -0.000106831 34 6 0.000004151 0.000232419 0.000092995 35 1 0.000069760 0.000027013 -0.000027928 36 1 -0.000099986 0.000038932 -0.000030089 37 1 -0.000016356 -0.000134707 0.000016361 38 6 -0.000075425 -0.000163380 0.000522291 39 1 0.000044081 0.000272980 -0.000276622 40 7 -0.000023739 0.000145822 -0.000232197 41 1 0.000112849 0.000038494 0.000225420 42 1 0.000076232 -0.000173988 0.000010251 43 1 -0.000166361 0.000009752 0.000080272 44 1 0.000036594 -0.000061670 -0.000073261 45 1 0.000009041 -0.000039632 -0.000041706 46 6 -0.000075472 -0.000202502 0.000106524 47 1 -0.000125247 -0.000037980 -0.000035987 48 1 0.000066511 0.000060745 -0.000186454 49 6 -0.000006852 0.001563416 -0.000257379 50 6 0.000279797 0.000531450 0.000039544 51 1 0.000289766 -0.000765375 -0.000416217 52 1 -0.000553679 0.000264450 -0.000153056 53 1 0.000130104 0.000031596 0.000572050 54 6 -0.000777238 -0.002306236 0.000360414 55 1 0.000770390 0.000690622 -0.000009715 56 6 0.000653004 0.000426033 0.000514956 57 1 0.000037421 0.000182167 -0.000487431 58 1 -0.000596950 -0.000709600 0.000080193 59 17 0.000027698 0.000158847 -0.000275927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306236 RMS 0.000336808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt412 Step number 1 out of a maximum of 20 Point Number: 412 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13316 NET REACTION COORDINATE UP TO THIS POINT = 58.90378 # OF POINTS ALONG THE PATH = 412 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.692356 0.042638 -0.314564 2 6 0 -2.437191 0.974918 -0.450573 3 6 0 -1.189663 0.519143 0.344880 4 6 0 -0.833864 -0.925194 -0.032890 5 6 0 -2.034509 -1.855906 0.179615 6 6 0 -3.243159 -1.398058 -0.622440 7 1 0 -2.155511 0.865453 -1.508907 8 1 0 -0.551063 -0.965947 -1.090824 9 1 0 0.022235 -1.274122 0.550902 10 1 0 -1.736695 -2.861640 -0.133639 11 1 0 -2.278946 -1.938885 1.243577 12 1 0 -2.998118 -1.463603 -1.691847 13 6 0 -4.720478 0.440788 -1.385830 14 1 0 -4.266881 0.505237 -2.380572 15 1 0 -5.503539 -0.320133 -1.428450 16 1 0 -5.209194 1.394124 -1.166438 17 6 0 -4.397873 0.111348 1.046457 18 1 0 -4.702994 1.131237 1.300663 19 1 0 -5.304959 -0.496390 0.996877 20 1 0 -3.800685 -0.276655 1.872042 21 6 0 -1.270930 0.668382 1.864109 22 1 0 -0.276108 0.642323 2.315154 23 1 0 -1.765081 1.585264 2.191746 24 1 0 -1.820905 -0.164383 2.298248 25 6 0 -2.737582 2.448330 -0.230188 26 1 0 -3.562879 2.792572 -0.853790 27 1 0 -3.013287 2.663786 0.806533 28 6 0 -1.496232 3.323369 -0.634215 29 1 0 -1.351602 3.211704 -1.712622 30 1 0 -1.681693 4.370486 -0.389163 31 6 0 0.100884 1.454493 -0.252126 32 1 0 -0.014460 1.295794 -1.328037 33 6 0 -0.365537 2.764522 0.110816 34 6 0 0.142020 3.495233 1.280739 35 1 0 -0.637833 4.093061 1.759377 36 1 0 0.670728 2.875348 2.002976 37 1 0 0.870022 4.221846 0.879753 38 6 0 1.496837 1.028892 0.227247 39 1 0 1.439544 0.446601 1.150594 40 7 0 -6.395309 -3.208772 -0.293475 41 1 0 -7.022418 -3.088119 -1.081355 42 1 0 -6.034402 -4.154841 -0.354233 43 1 0 -6.967136 -3.169642 0.543458 44 1 0 -4.096774 -2.065796 -0.458251 45 1 0 2.080006 1.921276 0.474700 46 6 0 2.281933 0.222711 -0.821349 47 1 0 1.786850 -0.734343 -1.002075 48 1 0 2.276999 0.768557 -1.772809 49 6 0 3.711906 -0.016425 -0.386810 50 6 0 4.680219 1.081531 -0.722680 51 1 0 4.367234 2.040085 -0.295954 52 1 0 5.692565 0.886802 -0.373947 53 1 0 4.725591 1.220354 -1.807745 54 6 0 4.016203 -1.156566 0.253512 55 1 0 3.227757 -1.892105 0.398894 56 6 0 5.341315 -1.561881 0.794055 57 1 0 5.271667 -1.828024 1.849538 58 1 0 6.109909 -0.803001 0.674855 59 17 0 5.943625 -3.046663 -0.038956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560050 0.1068756 0.0881037 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0172444128 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000061 0.000064 0.000188 Rot= 1.000000 0.000024 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98356516 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18223703D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077124 -0.000112057 -0.000105986 2 6 -0.000164745 0.000000816 0.000140348 3 6 -0.000027412 0.000127459 -0.000097139 4 6 -0.000258322 0.000005235 0.000025074 5 6 -0.000056629 0.000006973 0.000088623 6 6 0.000176466 -0.000096714 0.000006237 7 1 -0.000005358 -0.000018570 -0.000018801 8 1 -0.000024638 0.000001530 -0.000035607 9 1 0.000204759 -0.000036338 0.000128374 10 1 -0.000037298 0.000015122 -0.000021818 11 1 -0.000011381 -0.000007123 -0.000086738 12 1 -0.000016255 0.000049200 0.000088316 13 6 0.000074037 0.000160863 -0.000168979 14 1 -0.000016043 0.000039362 0.000056346 15 1 -0.000054484 -0.000146632 0.000009450 16 1 -0.000051874 -0.000036249 0.000007819 17 6 -0.000109953 0.000231557 0.000014241 18 1 0.000086803 -0.000264078 -0.000022284 19 1 0.000072097 -0.000003060 0.000025424 20 1 -0.000087601 0.000061323 -0.000066993 21 6 -0.000056089 0.000161918 -0.000099442 22 1 0.000092281 -0.000035368 0.000056416 23 1 0.000024244 -0.000026406 -0.000014607 24 1 -0.000045528 -0.000105501 0.000037857 25 6 0.000138323 -0.000050508 0.000893413 26 1 -0.000337773 0.000160805 -0.000452801 27 1 0.000355410 -0.000179609 -0.000576276 28 6 0.000036371 -0.000174632 -0.000402186 29 1 -0.000092334 0.000061465 0.000322991 30 1 -0.000032877 0.000050613 -0.000013199 31 6 0.000038891 0.000015858 0.000067104 32 1 -0.000026230 0.000004454 0.000090956 33 6 -0.000037860 0.000098379 0.000025853 34 6 -0.000117173 0.000112554 0.000009513 35 1 0.000148560 -0.000014671 -0.000036211 36 1 -0.000068076 0.000056778 -0.000010871 37 1 -0.000011776 -0.000160399 0.000014384 38 6 0.000001359 0.000175195 -0.000306030 39 1 0.000013235 -0.000197178 0.000231647 40 7 0.000062263 -0.000030130 0.000183956 41 1 -0.000071658 0.000086399 0.000013666 42 1 -0.000021060 0.000012271 0.000078434 43 1 0.000025983 -0.000055001 -0.000193582 44 1 0.000008593 0.000073635 0.000038213 45 1 0.000096624 0.000089834 -0.000044974 46 6 -0.000014351 -0.000000266 0.000374638 47 1 0.000011613 -0.000008085 0.000003742 48 1 -0.000009872 0.000119689 -0.000168868 49 6 0.000243541 -0.000744934 0.000401002 50 6 -0.000266412 -0.000802985 0.000122648 51 1 -0.000402192 0.000586782 0.000326108 52 1 0.000475899 -0.000122219 0.000238884 53 1 0.000062418 -0.000019512 -0.000407123 54 6 0.000546126 0.001487709 -0.000430549 55 1 -0.000429310 -0.000394037 -0.000003134 56 6 -0.000624271 -0.000537545 -0.000203094 57 1 0.000012307 -0.000022700 0.000282474 58 1 0.000357398 0.000514705 -0.000059862 59 17 0.000144108 -0.000165977 -0.000356996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487709 RMS 0.000240465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt413 Step number 1 out of a maximum of 20 Point Number: 413 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13455 NET REACTION COORDINATE UP TO THIS POINT = 59.03834 # OF POINTS ALONG THE PATH = 413 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691697 0.041840 -0.315472 2 6 0 -2.437146 0.974523 -0.450893 3 6 0 -1.190142 0.519669 0.345510 4 6 0 -0.833810 -0.925060 -0.030422 5 6 0 -2.034153 -1.855962 0.182345 6 6 0 -3.241549 -1.398907 -0.621399 7 1 0 -2.154548 0.863583 -1.508996 8 1 0 -0.550332 -0.966927 -1.088289 9 1 0 0.023662 -1.271565 0.555010 10 1 0 -1.735974 -2.862189 -0.129136 11 1 0 -2.279629 -1.937303 1.246191 12 1 0 -2.995614 -1.465561 -1.690310 13 6 0 -4.718457 0.439183 -1.388233 14 1 0 -4.262653 0.502941 -2.382068 15 1 0 -5.500680 -0.323209 -1.431510 16 1 0 -5.208774 1.392283 -1.170314 17 6 0 -4.399336 0.111493 1.044814 18 1 0 -4.702479 1.131043 1.298856 19 1 0 -5.306986 -0.495064 0.994066 20 1 0 -3.804280 -0.277586 1.870911 21 6 0 -1.271685 0.670124 1.864311 22 1 0 -0.277180 0.646384 2.316272 23 1 0 -1.767546 1.586437 2.190566 24 1 0 -1.820917 -0.163141 2.298733 25 6 0 -2.737953 2.448051 -0.232566 26 1 0 -3.562067 2.791190 -0.862753 27 1 0 -3.012564 2.664333 0.801426 28 6 0 -1.496013 3.322707 -0.636489 29 1 0 -1.349743 3.209559 -1.714051 30 1 0 -1.683129 4.370302 -0.393841 31 6 0 0.101284 1.455046 -0.250509 32 1 0 -0.013905 1.295663 -1.325972 33 6 0 -0.365655 2.765516 0.110930 34 6 0 0.140194 3.497423 1.280391 35 1 0 -0.639728 4.096600 1.756494 36 1 0 0.667009 2.879261 2.005638 37 1 0 0.869245 4.222621 0.879504 38 6 0 1.496945 1.029153 0.228417 39 1 0 1.439380 0.444322 1.151039 40 7 0 -6.395410 -3.207853 -0.290522 41 1 0 -7.024042 -3.088593 -1.077547 42 1 0 -6.033274 -4.153431 -0.350477 43 1 0 -6.965852 -3.168676 0.547002 44 1 0 -4.095339 -2.066294 -0.457033 45 1 0 2.079420 1.921723 0.477945 46 6 0 2.282366 0.224213 -0.820790 47 1 0 1.786277 -0.731757 -1.004242 48 1 0 2.279321 0.773587 -1.771342 49 6 0 3.711776 -0.017616 -0.386178 50 6 0 4.680752 1.081628 -0.715467 51 1 0 4.352098 2.042518 -0.299403 52 1 0 5.686064 0.898216 -0.340571 53 1 0 4.750171 1.213978 -1.800357 54 6 0 4.015691 -1.156231 0.251931 55 1 0 3.225555 -1.895496 0.389867 56 6 0 5.338583 -1.565737 0.793871 57 1 0 5.264830 -1.837678 1.848542 58 1 0 6.108518 -0.803970 0.682302 59 17 0 5.944438 -3.046724 -0.043262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559495 0.1068837 0.0881027 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0261473010 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000022 0.000020 0.000212 Rot= 1.000000 0.000028 0.000035 -0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98356652 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18334476D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081475 0.000012088 0.000174734 2 6 0.000113774 -0.000074475 -0.000046500 3 6 0.000158554 0.000084953 -0.000025866 4 6 0.000497143 -0.000041313 0.000298942 5 6 0.000138355 0.000028040 0.000212366 6 6 -0.000101489 -0.000091625 0.000046995 7 1 -0.000013046 0.000045922 0.000067714 8 1 -0.000028519 -0.000005721 0.000058842 9 1 -0.000451562 0.000019048 -0.000305949 10 1 -0.000041524 0.000059040 -0.000025550 11 1 -0.000016804 -0.000025411 -0.000088248 12 1 0.000009739 0.000030645 -0.000040594 13 6 -0.000152828 -0.000140631 -0.000219318 14 1 -0.000114037 0.000082067 0.000045358 15 1 0.000106007 0.000102748 -0.000030670 16 1 0.000053777 -0.000179425 -0.000002061 17 6 0.000124783 -0.000172968 -0.000342718 18 1 -0.000126501 0.000270846 0.000065797 19 1 -0.000016528 -0.000015002 -0.000019050 20 1 0.000141643 -0.000047932 0.000137794 21 6 -0.000254462 0.000081349 0.000044784 22 1 0.000076872 -0.000080225 -0.000000796 23 1 -0.000018541 0.000056455 0.000051562 24 1 -0.000008969 -0.000037245 0.000070581 25 6 -0.000240154 0.000038935 -0.001926800 26 1 0.000711383 -0.000263480 0.000926248 27 1 -0.000453970 0.000250560 0.000885223 28 6 0.000145676 -0.000060717 -0.000050621 29 1 -0.000066486 0.000001343 0.000045834 30 1 0.000078992 -0.000075532 0.000034065 31 6 -0.000169855 0.000051851 -0.000037981 32 1 -0.000038546 0.000002951 -0.000171298 33 6 -0.000210016 -0.000149447 -0.000203892 34 6 -0.000037874 0.000079474 0.000225504 35 1 -0.000020301 0.000124276 0.000020982 36 1 -0.000053985 -0.000017093 -0.000157917 37 1 0.000120576 -0.000034563 -0.000039310 38 6 0.000111541 -0.000052264 0.000422684 39 1 0.000039786 0.000150308 -0.000102617 40 7 0.000107530 0.000035821 -0.000023760 41 1 0.000023567 0.000027819 0.000075152 42 1 -0.000017100 -0.000036953 0.000002919 43 1 -0.000117605 -0.000013562 0.000027790 44 1 -0.000017422 0.000029104 -0.000004668 45 1 0.000083349 -0.000110297 -0.000061680 46 6 0.000081347 0.000409257 -0.000444604 47 1 -0.000018179 -0.000011004 -0.000048633 48 1 -0.000041842 -0.000275918 0.000270975 49 6 0.000056197 0.001689824 -0.000664629 50 6 -0.000516176 0.001069609 0.001370512 51 1 0.000078353 -0.000609370 -0.000638249 52 1 0.000426269 -0.000278591 -0.000054548 53 1 -0.000222978 -0.000189503 -0.000149286 54 6 -0.000754940 -0.002609218 0.000455764 55 1 0.000854586 0.000832053 0.000079784 56 6 0.000504826 0.000438589 0.000479247 57 1 0.000053766 0.000169234 -0.000291078 58 1 -0.000528468 -0.000621035 0.000026324 59 17 0.000053790 0.000046308 -0.000405583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609218 RMS 0.000392076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt414 Step number 1 out of a maximum of 20 Point Number: 414 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14259 NET REACTION COORDINATE UP TO THIS POINT = 59.18093 # OF POINTS ALONG THE PATH = 414 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691986 0.041845 -0.315537 2 6 0 -2.437172 0.974495 -0.450896 3 6 0 -1.189612 0.520121 0.346031 4 6 0 -0.832966 -0.924758 -0.029411 5 6 0 -2.033697 -1.855527 0.182049 6 6 0 -3.241430 -1.398706 -0.621454 7 1 0 -2.154367 0.863395 -1.508876 8 1 0 -0.548992 -0.967100 -1.087103 9 1 0 0.021039 -1.273948 0.555555 10 1 0 -1.735323 -2.860959 -0.131355 11 1 0 -2.279989 -1.939138 1.245131 12 1 0 -2.995046 -1.464141 -1.690309 13 6 0 -4.719691 0.438166 -1.388792 14 1 0 -4.264357 0.502127 -2.382892 15 1 0 -5.502017 -0.323901 -1.431567 16 1 0 -5.209343 1.391254 -1.171000 17 6 0 -4.398576 0.111630 1.044611 18 1 0 -4.703128 1.131667 1.298649 19 1 0 -5.306169 -0.495675 0.993880 20 1 0 -3.802768 -0.276825 1.871291 21 6 0 -1.272213 0.670630 1.865115 22 1 0 -0.277044 0.646577 2.316415 23 1 0 -1.767731 1.587263 2.191483 24 1 0 -1.821092 -0.162813 2.300469 25 6 0 -2.737311 2.447954 -0.233392 26 1 0 -3.561124 2.791701 -0.857031 27 1 0 -3.015274 2.664589 0.802646 28 6 0 -1.495877 3.322413 -0.636373 29 1 0 -1.352253 3.210977 -1.713369 30 1 0 -1.681579 4.369602 -0.391637 31 6 0 0.101257 1.454920 -0.251491 32 1 0 -0.013922 1.295396 -1.327147 33 6 0 -0.366099 2.764807 0.110144 34 6 0 0.140867 3.497042 1.279667 35 1 0 -0.637065 4.101010 1.754041 36 1 0 0.664088 2.876331 2.004791 37 1 0 0.875195 4.218085 0.878875 38 6 0 1.497426 1.029596 0.228207 39 1 0 1.440045 0.443822 1.149926 40 7 0 -6.395689 -3.207742 -0.289779 41 1 0 -7.024823 -3.090443 -1.076630 42 1 0 -6.032054 -4.152803 -0.348756 43 1 0 -6.965877 -3.169541 0.548079 44 1 0 -4.095463 -2.065683 -0.456882 45 1 0 2.080594 1.921011 0.478816 46 6 0 2.282972 0.226019 -0.822024 47 1 0 1.786541 -0.729556 -1.006696 48 1 0 2.280561 0.774093 -1.771322 49 6 0 3.711343 -0.016088 -0.384225 50 6 0 4.679925 1.083365 -0.712161 51 1 0 4.332846 2.049193 -0.332473 52 1 0 5.677258 0.916670 -0.308803 53 1 0 4.776031 1.190485 -1.797786 54 6 0 4.014040 -1.159639 0.251705 55 1 0 3.225500 -1.895144 0.392020 56 6 0 5.337951 -1.566177 0.794449 57 1 0 5.264901 -1.837242 1.848667 58 1 0 6.105837 -0.805882 0.680395 59 17 0 5.944859 -3.047025 -0.044499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559327 0.1068868 0.0881031 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0090381194 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000006 -0.000018 0.000047 Rot= 1.000000 0.000017 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98357440 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18242446D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039634 0.000081067 -0.000139002 2 6 0.000162203 -0.000167489 -0.000188308 3 6 -0.000155579 -0.000097204 -0.000038688 4 6 -0.000791799 0.000114156 -0.000409843 5 6 -0.000110444 -0.000016290 -0.000130714 6 6 -0.000002510 0.000088910 0.000062332 7 1 0.000009487 -0.000005373 0.000011007 8 1 -0.000016563 0.000042441 0.000052832 9 1 0.000739980 -0.000079781 0.000433185 10 1 0.000004767 -0.000054628 0.000004129 11 1 0.000025996 0.000028392 0.000185673 12 1 -0.000055961 -0.000078947 -0.000055948 13 6 0.000307240 -0.000044328 -0.000031714 14 1 -0.000084367 0.000020887 0.000105545 15 1 0.000085363 -0.000006117 0.000012340 16 1 -0.000085108 0.000021555 0.000039194 17 6 -0.000269711 0.000032499 0.000175673 18 1 0.000053749 -0.000228030 -0.000052165 19 1 0.000172297 0.000095537 0.000085816 20 1 -0.000115260 0.000096688 -0.000202560 21 6 0.000095564 0.000050486 0.000075017 22 1 -0.000126700 -0.000033669 0.000002641 23 1 0.000029955 -0.000042249 -0.000003387 24 1 0.000079037 0.000111602 -0.000136865 25 6 0.000289346 -0.000183455 0.001805194 26 1 -0.000955276 0.000348729 -0.001046312 27 1 0.000474947 -0.000198327 -0.000594619 28 6 -0.000283546 0.000275406 0.000424529 29 1 0.000235781 -0.000101808 -0.000639328 30 1 -0.000075399 0.000038736 -0.000030055 31 6 0.000124593 0.000027485 0.000218875 32 1 -0.000039982 -0.000032610 0.000007692 33 6 0.000262153 0.000205529 0.000097314 34 6 -0.000119632 0.000345514 -0.000271070 35 1 0.000235763 -0.000157152 -0.000089757 36 1 0.000028170 -0.000028127 0.000175471 37 1 -0.000215734 -0.000340381 0.000071350 38 6 -0.000202799 -0.000180853 -0.000089906 39 1 -0.000022475 0.000027172 -0.000013811 40 7 0.000106453 -0.000033494 0.000151708 41 1 -0.000017500 0.000034738 0.000050024 42 1 0.000025150 -0.000047323 -0.000067974 43 1 -0.000115572 0.000061929 -0.000049749 44 1 0.000043386 -0.000064596 -0.000076044 45 1 0.000029135 0.000181113 -0.000029827 46 6 0.000003857 -0.000395807 0.000745792 47 1 0.000030650 -0.000062523 0.000018741 48 1 0.000055787 0.000452868 -0.000585188 49 6 0.000240454 -0.001320173 0.000477289 50 6 0.000308926 -0.000691156 0.000262150 51 1 -0.000423647 0.000937022 0.000454184 52 1 0.000295059 -0.000107924 0.000056118 53 1 -0.000161359 -0.000282645 -0.000361685 54 6 0.000708495 0.002276304 -0.000605804 55 1 -0.000704619 -0.000682226 0.000025419 56 6 -0.000695485 -0.000784229 -0.000263804 57 1 0.000110006 -0.000083620 0.000113446 58 1 0.000421402 0.000459826 -0.000052534 59 17 0.000012246 0.000175943 -0.000144019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276304 RMS 0.000370522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt415 Step number 1 out of a maximum of 20 Point Number: 415 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13611 NET REACTION COORDINATE UP TO THIS POINT = 59.31704 # OF POINTS ALONG THE PATH = 415 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691647 0.042176 -0.315688 2 6 0 -2.436609 0.974268 -0.451448 3 6 0 -1.190333 0.519867 0.345775 4 6 0 -0.834169 -0.924939 -0.029657 5 6 0 -2.034404 -1.856199 0.182885 6 6 0 -3.242204 -1.399130 -0.620913 7 1 0 -2.153987 0.863077 -1.509318 8 1 0 -0.551124 -0.966166 -1.087421 9 1 0 0.024537 -1.270976 0.555481 10 1 0 -1.736375 -2.861900 -0.130308 11 1 0 -2.279716 -1.938982 1.246749 12 1 0 -2.996975 -1.466652 -1.690250 13 6 0 -4.718169 0.439455 -1.388423 14 1 0 -4.263647 0.504805 -2.382520 15 1 0 -5.500399 -0.322444 -1.431528 16 1 0 -5.208359 1.392176 -1.169112 17 6 0 -4.399115 0.111813 1.044405 18 1 0 -4.703407 1.131425 1.298617 19 1 0 -5.306216 -0.495731 0.994410 20 1 0 -3.802522 -0.276476 1.870249 21 6 0 -1.271989 0.671138 1.864772 22 1 0 -0.276649 0.647418 2.315593 23 1 0 -1.767921 1.587535 2.191299 24 1 0 -1.819900 -0.162807 2.300199 25 6 0 -2.738349 2.447940 -0.233537 26 1 0 -3.562541 2.790915 -0.864312 27 1 0 -3.013178 2.664716 0.800653 28 6 0 -1.496374 3.323085 -0.636844 29 1 0 -1.347926 3.210178 -1.715588 30 1 0 -1.683305 4.370380 -0.393403 31 6 0 0.101062 1.455071 -0.250906 32 1 0 -0.014622 1.295256 -1.326635 33 6 0 -0.366022 2.765782 0.110619 34 6 0 0.141365 3.496605 1.279821 35 1 0 -0.633885 4.103490 1.752753 36 1 0 0.661310 2.874991 2.007112 37 1 0 0.878780 4.213398 0.880217 38 6 0 1.497046 1.028545 0.228097 39 1 0 1.439340 0.442905 1.148904 40 7 0 -6.395294 -3.208437 -0.289550 41 1 0 -7.024228 -3.091873 -1.076538 42 1 0 -6.030826 -4.153563 -0.348433 43 1 0 -6.965092 -3.170364 0.548499 44 1 0 -4.095990 -2.066354 -0.456705 45 1 0 2.079648 1.920437 0.479434 46 6 0 2.283810 0.225471 -0.821623 47 1 0 1.787270 -0.730080 -1.008253 48 1 0 2.283677 0.777386 -1.771738 49 6 0 3.711973 -0.017523 -0.383668 50 6 0 4.679642 1.082740 -0.710878 51 1 0 4.308734 2.055591 -0.361636 52 1 0 5.668645 0.935182 -0.276595 53 1 0 4.803258 1.163974 -1.797268 54 6 0 4.015153 -1.157137 0.253642 55 1 0 3.225460 -1.895931 0.392036 56 6 0 5.338489 -1.567241 0.793653 57 1 0 5.268000 -1.838896 1.847735 58 1 0 6.106924 -0.805432 0.679523 59 17 0 5.944320 -3.046526 -0.045698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559310 0.1068897 0.0881036 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0165190764 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000071 -0.000023 -0.000026 Rot= 1.000000 0.000026 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98356442 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18311677D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019263 -0.000232624 -0.000003616 2 6 -0.000275031 0.000119287 0.000164522 3 6 0.000132576 0.000155839 0.000072586 4 6 0.000793162 -0.000119290 0.000579781 5 6 0.000057207 0.000027114 0.000078772 6 6 0.000131592 0.000015875 -0.000126267 7 1 0.000022743 0.000024125 -0.000016988 8 1 0.000027713 -0.000078578 -0.000090726 9 1 -0.000842043 0.000078799 -0.000506426 10 1 0.000013581 0.000022447 0.000044554 11 1 -0.000005560 0.000019063 -0.000154990 12 1 0.000065128 0.000081646 0.000157447 13 6 -0.000216172 0.000108783 -0.000059603 14 1 0.000025774 0.000005390 -0.000025096 15 1 -0.000034434 -0.000080106 -0.000071425 16 1 -0.000024553 -0.000097704 -0.000027160 17 6 0.000188798 -0.000000497 -0.000001013 18 1 -0.000027991 0.000032291 -0.000005024 19 1 0.000030789 -0.000004170 -0.000024630 20 1 -0.000069596 0.000042632 -0.000000882 21 6 -0.000066240 -0.000081114 0.000053831 22 1 -0.000101128 -0.000011511 -0.000002914 23 1 0.000040076 -0.000066680 -0.000005634 24 1 0.000009471 0.000110598 -0.000035331 25 6 -0.000239397 0.000139727 -0.001956027 26 1 0.000890983 -0.000349619 0.001066381 27 1 -0.000426087 0.000164242 0.000662690 28 6 0.000455363 -0.000306587 -0.000805032 29 1 -0.000345770 0.000126555 0.000931471 30 1 0.000034459 0.000014157 -0.000029189 31 6 -0.000094760 0.000024646 -0.000167435 32 1 0.000025653 0.000053906 0.000081737 33 6 -0.000120683 -0.000341051 -0.000323229 34 6 0.000043283 -0.000149349 0.000307988 35 1 -0.000220404 0.000197483 0.000098316 36 1 -0.000047173 0.000005418 -0.000074499 37 1 0.000270477 0.000160631 -0.000185075 38 6 -0.000000219 0.000344707 -0.000240475 39 1 -0.000034764 -0.000245395 0.000462012 40 7 0.000373411 -0.000357484 0.000127935 41 1 -0.000110783 0.000066103 0.000027279 42 1 -0.000086639 0.000240134 -0.000027212 43 1 -0.000179730 0.000061968 -0.000045098 44 1 -0.000082105 0.000018745 0.000109135 45 1 0.000065723 -0.000006308 -0.000029761 46 6 -0.000108353 0.000288560 -0.000880952 47 1 0.000097325 0.000206085 -0.000056181 48 1 -0.000060123 -0.000546420 0.000726110 49 6 -0.000209762 0.001220056 -0.000073739 50 6 0.000179631 0.001201484 0.000519165 51 1 0.000815473 -0.001187152 -0.000548868 52 1 -0.000675511 0.000197739 -0.000330279 53 1 -0.000216279 0.000000293 0.000471771 54 6 -0.000711960 -0.002071443 0.000354192 55 1 0.000530963 0.000598203 -0.000036308 56 6 0.000431736 0.000585803 0.000083570 57 1 -0.000059655 -0.000055512 0.000221011 58 1 -0.000111179 -0.000278311 0.000029842 59 17 0.000031732 -0.000093627 -0.000465014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071443 RMS 0.000392809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt416 Step number 1 out of a maximum of 20 Point Number: 416 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13618 NET REACTION COORDINATE UP TO THIS POINT = 59.45322 # OF POINTS ALONG THE PATH = 416 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691575 0.041659 -0.316018 2 6 0 -2.437171 0.974345 -0.451768 3 6 0 -1.189926 0.520748 0.345782 4 6 0 -0.833225 -0.924382 -0.028597 5 6 0 -2.033789 -1.855072 0.183964 6 6 0 -3.241001 -1.399057 -0.620492 7 1 0 -2.153695 0.862718 -1.509561 8 1 0 -0.549626 -0.967485 -1.086506 9 1 0 0.021378 -1.272808 0.556249 10 1 0 -1.735488 -2.861304 -0.127689 11 1 0 -2.279648 -1.936805 1.247586 12 1 0 -2.994619 -1.466219 -1.689128 13 6 0 -4.719061 0.437784 -1.389312 14 1 0 -4.263444 0.503492 -2.383035 15 1 0 -5.500655 -0.325285 -1.433029 16 1 0 -5.210232 1.390220 -1.170469 17 6 0 -4.398439 0.112016 1.044039 18 1 0 -4.702897 1.131877 1.297812 19 1 0 -5.305677 -0.495359 0.994024 20 1 0 -3.802543 -0.276112 1.870293 21 6 0 -1.272763 0.671431 1.864754 22 1 0 -0.277549 0.648707 2.315844 23 1 0 -1.769071 1.587174 2.191593 24 1 0 -1.819835 -0.163025 2.299759 25 6 0 -2.737251 2.447924 -0.235216 26 1 0 -3.561213 2.791054 -0.859989 27 1 0 -3.014475 2.664819 0.800470 28 6 0 -1.495652 3.322058 -0.638924 29 1 0 -1.351996 3.208697 -1.715316 30 1 0 -1.682300 4.369673 -0.396422 31 6 0 0.101093 1.454829 -0.251906 32 1 0 -0.014322 1.294714 -1.327255 33 6 0 -0.366318 2.764876 0.108804 34 6 0 0.140641 3.496941 1.278414 35 1 0 -0.634357 4.107197 1.749297 36 1 0 0.657867 2.874489 2.006974 37 1 0 0.881667 4.211337 0.877539 38 6 0 1.496784 1.029216 0.228790 39 1 0 1.437825 0.440657 1.149749 40 7 0 -6.395662 -3.207914 -0.287411 41 1 0 -7.025518 -3.092374 -1.074002 42 1 0 -6.031426 -4.152506 -0.345915 43 1 0 -6.964911 -3.169497 0.550879 44 1 0 -4.095131 -2.065752 -0.455063 45 1 0 2.079952 1.920252 0.482233 46 6 0 2.284417 0.227195 -0.821080 47 1 0 1.788151 -0.727580 -1.008936 48 1 0 2.285635 0.777254 -1.769419 49 6 0 3.711763 -0.015444 -0.379142 50 6 0 4.679967 1.084450 -0.704286 51 1 0 4.299926 2.059436 -0.380336 52 1 0 5.661292 0.947918 -0.250371 53 1 0 4.821881 1.147901 -1.789535 54 6 0 4.013752 -1.160264 0.254043 55 1 0 3.224500 -1.897042 0.391113 56 6 0 5.337509 -1.569074 0.795683 57 1 0 5.265651 -1.845392 1.849413 58 1 0 6.106095 -0.807658 0.684419 59 17 0 5.944424 -3.046489 -0.050014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559720 0.1068989 0.0881082 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0985040072 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000030 -0.000071 0.000195 Rot= 1.000000 0.000030 0.000013 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98357334 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18247471D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071239 0.000143023 -0.000075719 2 6 0.000306230 -0.000112135 -0.000180625 3 6 -0.000122952 -0.000198361 -0.000002443 4 6 -0.000608380 0.000039316 -0.000509013 5 6 0.000042765 -0.000110940 0.000032667 6 6 -0.000162479 -0.000018896 0.000142255 7 1 -0.000035522 -0.000024079 0.000028566 8 1 -0.000023747 0.000046124 0.000128420 9 1 0.000636705 -0.000077699 0.000384709 10 1 -0.000014865 0.000091579 0.000024042 11 1 -0.000020838 0.000003702 -0.000023604 12 1 -0.000021640 -0.000047158 -0.000115278 13 6 0.000010586 -0.000021169 0.000028362 14 1 -0.000071038 0.000005884 0.000026816 15 1 0.000175842 0.000094226 -0.000009483 16 1 0.000023242 -0.000150928 -0.000015982 17 6 -0.000134441 0.000061600 0.000021824 18 1 0.000014284 -0.000074381 -0.000028815 19 1 0.000011343 0.000002788 0.000013296 20 1 0.000021196 0.000029033 0.000022932 21 6 0.000253135 0.000055845 -0.000000496 22 1 -0.000069039 -0.000051066 0.000025938 23 1 -0.000088879 0.000084172 0.000005655 24 1 -0.000047674 0.000027713 -0.000023568 25 6 0.000142289 -0.000178379 0.001321231 26 1 -0.000694815 0.000289129 -0.000744091 27 1 0.000301583 -0.000093751 -0.000359997 28 6 -0.000342916 0.000249540 0.000610374 29 1 0.000297508 -0.000110711 -0.000888502 30 1 0.000030170 -0.000025447 0.000050871 31 6 0.000136297 0.000031346 0.000234141 32 1 0.000026850 -0.000066728 -0.000118510 33 6 0.000154281 0.000313186 0.000154083 34 6 0.000053814 0.000299293 -0.000169746 35 1 0.000201513 -0.000150924 -0.000146036 36 1 -0.000043995 0.000107688 -0.000032025 37 1 -0.000273571 -0.000354476 0.000165238 38 6 -0.000109386 -0.000460088 0.000428851 39 1 0.000049714 0.000435818 -0.000490364 40 7 0.000103780 0.000095323 -0.000020646 41 1 -0.000027148 0.000090262 0.000110550 42 1 0.000144259 -0.000254437 -0.000047870 43 1 -0.000220839 0.000084670 0.000043707 44 1 0.000041847 -0.000048195 -0.000100651 45 1 -0.000109977 0.000000352 -0.000027503 46 6 0.000238624 -0.000247104 0.000725347 47 1 -0.000018304 -0.000194930 -0.000021949 48 1 0.000015730 0.000414378 -0.000534867 49 6 -0.000258348 -0.001286496 0.000632130 50 6 0.000622762 -0.000225727 -0.000200699 51 1 0.000163418 0.000181693 0.000186697 52 1 -0.000409682 0.000182877 -0.000275658 53 1 -0.000046507 0.000042835 0.000324255 54 6 0.000251018 0.001464842 -0.000242673 55 1 -0.000220787 -0.000255269 -0.000059077 56 6 -0.000198601 -0.000486147 0.000142834 57 1 0.000037468 0.000074185 -0.000393674 58 1 -0.000032990 -0.000010288 -0.000026276 59 17 -0.000007652 0.000293490 -0.000129952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464842 RMS 0.000293307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt417 Step number 1 out of a maximum of 20 Point Number: 417 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12832 NET REACTION COORDINATE UP TO THIS POINT = 59.58154 # OF POINTS ALONG THE PATH = 417 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691283 0.040875 -0.317048 2 6 0 -2.436404 0.973367 -0.453000 3 6 0 -1.189972 0.520572 0.345505 4 6 0 -0.833089 -0.924768 -0.027592 5 6 0 -2.033253 -1.855646 0.185596 6 6 0 -3.240703 -1.400582 -0.619625 7 1 0 -2.153061 0.860899 -1.510587 8 1 0 -0.549023 -0.968029 -1.085044 9 1 0 0.023758 -1.270706 0.558545 10 1 0 -1.734549 -2.861747 -0.125204 11 1 0 -2.279718 -1.936517 1.249032 12 1 0 -2.994134 -1.469186 -1.688334 13 6 0 -4.717836 0.435477 -1.391415 14 1 0 -4.261655 0.501151 -2.384801 15 1 0 -5.498653 -0.327967 -1.435546 16 1 0 -5.209745 1.387423 -1.173407 17 6 0 -4.399129 0.112979 1.042475 18 1 0 -4.703705 1.133274 1.294426 19 1 0 -5.306396 -0.494645 0.992567 20 1 0 -3.803257 -0.273647 1.869997 21 6 0 -1.273650 0.673738 1.864253 22 1 0 -0.279126 0.651353 2.316909 23 1 0 -1.770904 1.590355 2.188508 24 1 0 -1.821925 -0.159628 2.300345 25 6 0 -2.738062 2.447210 -0.237438 26 1 0 -3.561833 2.789698 -0.866585 27 1 0 -3.014311 2.665256 0.796874 28 6 0 -1.496105 3.321863 -0.641284 29 1 0 -1.348580 3.207662 -1.719115 30 1 0 -1.682981 4.369491 -0.399299 31 6 0 0.101388 1.455156 -0.251347 32 1 0 -0.012533 1.293510 -1.327068 33 6 0 -0.366585 2.765968 0.107745 34 6 0 0.139548 3.498652 1.276845 35 1 0 -0.636565 4.107024 1.747508 36 1 0 0.657595 2.877159 2.005106 37 1 0 0.878725 4.214164 0.877275 38 6 0 1.496644 1.029599 0.230793 39 1 0 1.436924 0.443204 1.150946 40 7 0 -6.397058 -3.206617 -0.283288 41 1 0 -7.028483 -3.091562 -1.068533 42 1 0 -6.031602 -4.151283 -0.342110 43 1 0 -6.965205 -3.168293 0.555940 44 1 0 -4.094526 -2.067421 -0.454181 45 1 0 2.078505 1.921222 0.484385 46 6 0 2.286000 0.228226 -0.818108 47 1 0 1.789023 -0.726429 -1.008624 48 1 0 2.289429 0.781426 -1.766695 49 6 0 3.712245 -0.016187 -0.374832 50 6 0 4.681924 1.084643 -0.695305 51 1 0 4.300664 2.058860 -0.370677 52 1 0 5.660829 0.949273 -0.237729 53 1 0 4.828545 1.150138 -1.778820 54 6 0 4.013818 -1.160440 0.255891 55 1 0 3.224439 -1.898737 0.388995 56 6 0 5.336547 -1.573103 0.795688 57 1 0 5.264412 -1.853747 1.847329 58 1 0 6.104398 -0.810734 0.688301 59 17 0 5.944094 -3.045577 -0.055975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559881 0.1068989 0.0881005 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0879484425 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000020 0.000018 0.000187 Rot= 1.000000 0.000036 0.000022 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98359067 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18307474D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072769 -0.000119292 -0.000025323 2 6 -0.000133173 0.000055199 -0.000071649 3 6 -0.000029107 0.000025252 0.000074430 4 6 0.000319628 0.000023872 0.000298007 5 6 -0.000049585 0.000027218 -0.000003678 6 6 0.000107131 0.000096230 0.000008211 7 1 0.000035487 0.000014577 -0.000013508 8 1 0.000009599 -0.000027161 -0.000067961 9 1 -0.000294670 0.000016062 -0.000191930 10 1 0.000006071 -0.000064741 -0.000007685 11 1 0.000008864 0.000004835 0.000053100 12 1 -0.000017544 0.000006786 -0.000000116 13 6 0.000084507 0.000037441 -0.000025858 14 1 -0.000022439 0.000000088 -0.000008903 15 1 0.000042685 -0.000034435 0.000003447 16 1 -0.000070193 -0.000000236 0.000001056 17 6 -0.000018867 -0.000044132 0.000159436 18 1 -0.000007046 -0.000089607 -0.000024752 19 1 0.000114174 0.000052765 0.000050644 20 1 -0.000165405 0.000085607 -0.000187014 21 6 -0.000097204 0.000033867 0.000097445 22 1 -0.000083846 -0.000007095 -0.000026490 23 1 0.000104845 -0.000117548 -0.000004733 24 1 0.000035959 0.000091631 -0.000080130 25 6 -0.000025623 0.000044297 -0.000743557 26 1 0.000255642 -0.000139528 0.000340169 27 1 -0.000151277 0.000066545 0.000300343 28 6 0.000176712 -0.000091964 -0.000378826 29 1 -0.000140082 0.000040558 0.000385855 30 1 -0.000020544 0.000022540 -0.000025815 31 6 -0.000000490 -0.000045699 -0.000112030 32 1 -0.000005212 0.000065477 0.000136538 33 6 0.000070109 -0.000139284 -0.000144922 34 6 -0.000224400 0.000076142 -0.000017795 35 1 0.000041185 0.000012210 0.000001892 36 1 0.000034081 -0.000040080 0.000147153 37 1 0.000103649 0.000025052 -0.000109509 38 6 -0.000106286 0.000328204 -0.000350111 39 1 -0.000007288 -0.000293282 0.000437475 40 7 0.000237363 -0.000240738 0.000164911 41 1 -0.000048389 0.000044609 -0.000019025 42 1 -0.000087880 0.000174539 -0.000032884 43 1 -0.000101040 0.000034584 -0.000030322 44 1 -0.000045963 -0.000044306 0.000002583 45 1 0.000048451 0.000078304 -0.000025013 46 6 -0.000098092 0.000023247 -0.000383476 47 1 0.000173929 0.000203776 0.000004523 48 1 -0.000014203 -0.000265075 0.000380333 49 6 -0.000046860 0.000625078 -0.000040604 50 6 -0.000039446 -0.000112672 0.000243678 51 1 0.000057445 0.000234210 0.000116134 52 1 0.000054609 -0.000067322 -0.000038691 53 1 -0.000056906 0.000048679 -0.000287117 54 6 -0.000209165 -0.000825012 0.000272385 55 1 -0.000009125 0.000029640 -0.000017249 56 6 0.000032004 0.000024190 -0.000043223 57 1 -0.000020758 -0.000072992 0.000176258 58 1 0.000191285 0.000054764 -0.000003674 59 17 0.000029925 0.000054125 -0.000312433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825012 RMS 0.000165157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt418 Step number 1 out of a maximum of 20 Point Number: 418 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13230 NET REACTION COORDINATE UP TO THIS POINT = 59.71384 # OF POINTS ALONG THE PATH = 418 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.690847 0.040326 -0.317232 2 6 0 -2.436391 0.972773 -0.453743 3 6 0 -1.190149 0.520990 0.345796 4 6 0 -0.832755 -0.924469 -0.026411 5 6 0 -2.033140 -1.855656 0.186548 6 6 0 -3.240198 -1.401170 -0.619127 7 1 0 -2.151943 0.859088 -1.510983 8 1 0 -0.548495 -0.968426 -1.083995 9 1 0 0.022157 -1.271433 0.559229 10 1 0 -1.734052 -2.862099 -0.123457 11 1 0 -2.279519 -1.936142 1.250277 12 1 0 -2.994045 -1.470873 -1.687862 13 6 0 -4.716369 0.434596 -1.392471 14 1 0 -4.258988 0.499556 -2.385470 15 1 0 -5.496554 -0.329649 -1.436936 16 1 0 -5.209615 1.386595 -1.175991 17 6 0 -4.399728 0.113127 1.041734 18 1 0 -4.703553 1.133662 1.293326 19 1 0 -5.307520 -0.493042 0.990954 20 1 0 -3.806023 -0.274606 1.869304 21 6 0 -1.274579 0.674717 1.864244 22 1 0 -0.280311 0.652110 2.317033 23 1 0 -1.770736 1.591841 2.187687 24 1 0 -1.823998 -0.157663 2.300304 25 6 0 -2.737470 2.446735 -0.240286 26 1 0 -3.560414 2.787658 -0.867910 27 1 0 -3.017521 2.665711 0.794447 28 6 0 -1.495415 3.321153 -0.642889 29 1 0 -1.349022 3.206737 -1.719160 30 1 0 -1.683204 4.368891 -0.401795 31 6 0 0.101534 1.454966 -0.251379 32 1 0 -0.012172 1.293570 -1.326518 33 6 0 -0.366474 2.765453 0.106967 34 6 0 0.137943 3.500058 1.275998 35 1 0 -0.640814 4.103904 1.748374 36 1 0 0.660145 2.881741 2.004633 37 1 0 0.871958 4.220963 0.874476 38 6 0 1.496760 1.030934 0.231451 39 1 0 1.436974 0.442149 1.152690 40 7 0 -6.397797 -3.206185 -0.280209 41 1 0 -7.030572 -3.090571 -1.064676 42 1 0 -6.033533 -4.150697 -0.339573 43 1 0 -6.965285 -3.167706 0.559304 44 1 0 -4.094059 -2.068282 -0.452678 45 1 0 2.078555 1.922770 0.485581 46 6 0 2.286329 0.229515 -0.817482 47 1 0 1.789864 -0.724572 -1.007107 48 1 0 2.289556 0.780831 -1.764954 49 6 0 3.712809 -0.014822 -0.373764 50 6 0 4.683113 1.086210 -0.689380 51 1 0 4.317461 2.054482 -0.329941 52 1 0 5.669058 0.932966 -0.253559 53 1 0 4.810293 1.180596 -1.773304 54 6 0 4.012972 -1.163145 0.253855 55 1 0 3.223253 -1.901387 0.383239 56 6 0 5.334991 -1.575319 0.796721 57 1 0 5.258713 -1.861251 1.847849 58 1 0 6.103742 -0.812121 0.695496 59 17 0 5.944515 -3.045623 -0.058760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559395 0.1069010 0.0880954 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0515217488 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000079 0.000016 0.000215 Rot= 1.000000 -0.000010 0.000016 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98359772 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18410422D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007729 0.000007650 -0.000097796 2 6 0.000291163 0.000014443 -0.000033512 3 6 0.000004571 -0.000185970 0.000011557 4 6 -0.000484442 0.000016609 -0.000368222 5 6 0.000120946 0.000006712 0.000125524 6 6 -0.000181740 -0.000129895 0.000116744 7 1 -0.000028765 -0.000007513 -0.000001151 8 1 -0.000018984 0.000010444 0.000050662 9 1 0.000501138 -0.000094679 0.000335129 10 1 -0.000010611 0.000064778 -0.000004876 11 1 -0.000010191 0.000029630 -0.000096272 12 1 0.000008711 0.000034692 0.000022127 13 6 -0.000163008 0.000011458 -0.000155932 14 1 -0.000077011 0.000024987 0.000043166 15 1 0.000047783 0.000052836 -0.000027519 16 1 0.000083676 -0.000192406 0.000013427 17 6 -0.000150244 0.000174855 -0.000193701 18 1 0.000022260 -0.000048710 0.000011606 19 1 -0.000072380 -0.000079467 -0.000010241 20 1 0.000171590 -0.000035197 0.000186586 21 6 -0.000009941 0.000101591 0.000000990 22 1 0.000008046 -0.000067435 0.000046589 23 1 -0.000033609 0.000053281 0.000045854 24 1 0.000006050 -0.000008319 -0.000028203 25 6 0.000106662 -0.000130672 0.001220047 26 1 -0.000589775 0.000314364 -0.000661534 27 1 0.000379014 -0.000143388 -0.000502966 28 6 -0.000292363 0.000101485 0.000464916 29 1 0.000176340 -0.000080481 -0.000680230 30 1 0.000049678 -0.000023849 0.000036778 31 6 0.000136900 0.000128008 0.000337156 32 1 -0.000031619 -0.000092773 -0.000251549 33 6 -0.000050764 0.000270365 0.000130827 34 6 0.000132852 0.000146300 -0.000008088 35 1 0.000022954 0.000029623 -0.000105894 36 1 -0.000039500 0.000075086 -0.000191017 37 1 -0.000165720 -0.000318922 0.000134994 38 6 -0.000011749 -0.000601047 0.000693864 39 1 0.000071725 0.000573551 -0.000695490 40 7 -0.000123003 0.000217245 -0.000091718 41 1 0.000152977 0.000017907 0.000131200 42 1 0.000101053 -0.000271684 -0.000073110 43 1 -0.000128146 0.000050690 0.000115314 44 1 0.000084520 0.000116737 -0.000066636 45 1 -0.000135156 -0.000086408 -0.000047195 46 6 0.000344497 0.000029011 0.000789156 47 1 -0.000071942 -0.000317013 -0.000060835 48 1 -0.000006393 0.000424403 -0.000615874 49 6 -0.000101850 -0.001343231 0.000202706 50 6 0.000101736 0.000387093 0.000851147 51 1 -0.000066915 0.000243257 -0.000106655 52 1 0.000268311 -0.000183877 -0.000136070 53 1 -0.000266178 -0.000229900 -0.000140353 54 6 0.000088486 0.001284531 -0.000320131 55 1 -0.000036715 -0.000046645 0.000015755 56 6 -0.000152996 -0.000491878 0.000397181 57 1 0.000091893 0.000222498 -0.000530181 58 1 -0.000195271 -0.000244855 -0.000022005 59 17 0.000123722 0.000220093 -0.000206045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343231 RMS 0.000287763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt419 Step number 1 out of a maximum of 20 Point Number: 419 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14605 NET REACTION COORDINATE UP TO THIS POINT = 59.85989 # OF POINTS ALONG THE PATH = 419 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691035 0.040466 -0.317549 2 6 0 -2.436079 0.973179 -0.453415 3 6 0 -1.189714 0.521046 0.346001 4 6 0 -0.832237 -0.924602 -0.025833 5 6 0 -2.032357 -1.855437 0.187211 6 6 0 -3.239691 -1.401144 -0.618615 7 1 0 -2.152248 0.859514 -1.510858 8 1 0 -0.547642 -0.968991 -1.083352 9 1 0 0.024147 -1.270008 0.561423 10 1 0 -1.733502 -2.861570 -0.123612 11 1 0 -2.279564 -1.936241 1.250329 12 1 0 -2.992645 -1.469720 -1.687020 13 6 0 -4.717196 0.433895 -1.393247 14 1 0 -4.259827 0.497978 -2.386338 15 1 0 -5.497807 -0.329687 -1.436832 16 1 0 -5.209166 1.385954 -1.176989 17 6 0 -4.400064 0.113692 1.041292 18 1 0 -4.705442 1.134349 1.291814 19 1 0 -5.307290 -0.494667 0.990937 20 1 0 -3.804601 -0.271629 1.870388 21 6 0 -1.273942 0.675081 1.864523 22 1 0 -0.279503 0.650289 2.317350 23 1 0 -1.768364 1.593229 2.188207 24 1 0 -1.824927 -0.156584 2.300594 25 6 0 -2.738089 2.447082 -0.239781 26 1 0 -3.560857 2.789147 -0.871061 27 1 0 -3.014670 2.665633 0.793491 28 6 0 -1.496032 3.321302 -0.643004 29 1 0 -1.348194 3.207432 -1.720396 30 1 0 -1.683028 4.368980 -0.401025 31 6 0 0.101552 1.455305 -0.251404 32 1 0 -0.011756 1.292530 -1.327139 33 6 0 -0.366787 2.766161 0.106593 34 6 0 0.138657 3.499738 1.275422 35 1 0 -0.642206 4.099749 1.750273 36 1 0 0.664892 2.881007 1.999390 37 1 0 0.868793 4.224500 0.875786 38 6 0 1.497107 1.030941 0.230901 39 1 0 1.438632 0.447114 1.151909 40 7 0 -6.397289 -3.206608 -0.280696 41 1 0 -7.026874 -3.087374 -1.066030 42 1 0 -6.034663 -4.152194 -0.341770 43 1 0 -6.965361 -3.169130 0.558560 44 1 0 -4.093521 -2.067401 -0.452859 45 1 0 2.077858 1.923717 0.481938 46 6 0 2.286057 0.228704 -0.817064 47 1 0 1.788014 -0.726009 -1.007084 48 1 0 2.289418 0.781380 -1.766593 49 6 0 3.712046 -0.017073 -0.374196 50 6 0 4.681417 1.086229 -0.688164 51 1 0 4.333421 2.048771 -0.295650 52 1 0 5.678575 0.913862 -0.286418 53 1 0 4.778092 1.206159 -1.772582 54 6 0 4.012941 -1.161966 0.255264 55 1 0 3.223817 -1.900429 0.385828 56 6 0 5.334684 -1.576012 0.796344 57 1 0 5.260002 -1.858470 1.846440 58 1 0 6.102014 -0.813235 0.693209 59 17 0 5.944773 -3.045686 -0.058890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559406 0.1069074 0.0880988 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0871656457 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000020 0.000066 -0.000078 Rot= 1.000000 -0.000014 -0.000007 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98360407 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18355557D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091173 -0.000023718 -0.000013816 2 6 -0.000136773 -0.000144209 -0.000241492 3 6 -0.000101088 0.000021704 -0.000063744 4 6 0.000298858 0.000045669 0.000191137 5 6 -0.000135168 -0.000057847 -0.000094391 6 6 0.000153068 0.000381531 0.000038590 7 1 0.000039231 0.000026820 0.000046097 8 1 -0.000001896 0.000016647 0.000104070 9 1 -0.000307220 0.000044612 -0.000246133 10 1 0.000006635 -0.000031410 0.000044702 11 1 0.000031454 -0.000000245 0.000155435 12 1 -0.000011550 -0.000081190 -0.000115479 13 6 0.000401169 -0.000125336 -0.000016382 14 1 -0.000099491 0.000014391 0.000051921 15 1 0.000011619 -0.000062667 -0.000010822 16 1 -0.000113601 0.000117481 0.000036634 17 6 -0.000089109 -0.000128563 0.000389768 18 1 0.000021431 -0.000229803 -0.000057943 19 1 0.000332325 0.000193101 0.000111028 20 1 -0.000356668 0.000170812 -0.000457894 21 6 0.000021308 -0.000024353 0.000096461 22 1 -0.000116318 -0.000027079 -0.000007783 23 1 0.000007321 -0.000039049 0.000020344 24 1 0.000083637 0.000132597 -0.000085981 25 6 -0.000023616 -0.000032926 -0.001288552 26 1 0.000347609 -0.000244858 0.000576387 27 1 -0.000384980 0.000214325 0.000757016 28 6 0.000127375 0.000167653 -0.000129092 29 1 -0.000061972 -0.000019231 0.000122517 30 1 -0.000035519 0.000006086 -0.000052872 31 6 0.000015790 -0.000148451 -0.000192757 32 1 -0.000060120 0.000096374 0.000214992 33 6 0.000299624 -0.000179803 -0.000205090 34 6 -0.000596008 0.000460241 -0.000114133 35 1 0.000310244 -0.000137384 -0.000020107 36 1 0.000075396 -0.000175097 0.000415720 37 1 0.000043909 -0.000055417 -0.000165176 38 6 -0.000219868 0.000721236 -0.000640523 39 1 -0.000083015 -0.000597635 0.000820828 40 7 0.000656946 -0.000364967 0.000538601 41 1 -0.000432497 0.000116224 -0.000335111 42 1 -0.000034028 0.000173288 -0.000056087 43 1 -0.000187972 0.000095986 -0.000070529 44 1 -0.000141968 -0.000238865 -0.000001610 45 1 0.000161446 0.000155969 -0.000004500 46 6 -0.000310079 -0.000166177 -0.000767436 47 1 0.000323491 0.000424939 0.000066212 48 1 -0.000001714 -0.000445430 0.000722065 49 6 0.000083284 0.001218672 -0.000362867 50 6 -0.000095898 0.000154224 0.000446098 51 1 0.000057862 -0.000122427 -0.000041688 52 1 0.000189375 -0.000026668 0.000057954 53 1 -0.000162284 -0.000182331 -0.000204871 54 6 0.000066590 -0.001031257 0.000150614 55 1 -0.000223566 -0.000135870 0.000004668 56 6 -0.000124958 0.000035353 -0.000621435 57 1 -0.000010447 -0.000337507 0.000687835 58 1 0.000451012 0.000273653 -0.000022351 59 17 -0.000049793 0.000138181 -0.000159045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288552 RMS 0.000296567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt420 Step number 1 out of a maximum of 20 Point Number: 420 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13806 NET REACTION COORDINATE UP TO THIS POINT = 59.99795 # OF POINTS ALONG THE PATH = 420 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.690377 0.040161 -0.317760 2 6 0 -2.435728 0.972197 -0.454696 3 6 0 -1.190185 0.521136 0.346041 4 6 0 -0.832491 -0.924507 -0.024782 5 6 0 -2.032819 -1.855604 0.188337 6 6 0 -3.239624 -1.401567 -0.618099 7 1 0 -2.150720 0.857727 -1.511595 8 1 0 -0.547547 -0.968830 -1.081865 9 1 0 0.023101 -1.270254 0.561829 10 1 0 -1.733634 -2.862057 -0.121362 11 1 0 -2.279274 -1.935656 1.252131 12 1 0 -2.993040 -1.472334 -1.686842 13 6 0 -4.715358 0.433463 -1.393782 14 1 0 -4.258358 0.498051 -2.386850 15 1 0 -5.495461 -0.330890 -1.437647 16 1 0 -5.208776 1.385470 -1.177809 17 6 0 -4.400181 0.113624 1.040866 18 1 0 -4.703515 1.133864 1.292215 19 1 0 -5.307654 -0.492669 0.990525 20 1 0 -3.806713 -0.273907 1.868225 21 6 0 -1.274686 0.676501 1.864456 22 1 0 -0.280500 0.650432 2.317625 23 1 0 -1.767770 1.595584 2.187466 24 1 0 -1.827036 -0.153741 2.300930 25 6 0 -2.737664 2.446397 -0.242461 26 1 0 -3.560716 2.786416 -0.871057 27 1 0 -3.018170 2.666429 0.792039 28 6 0 -1.495844 3.321413 -0.644732 29 1 0 -1.347070 3.206500 -1.721928 30 1 0 -1.683912 4.369082 -0.403939 31 6 0 0.101585 1.455126 -0.251166 32 1 0 -0.012403 1.292890 -1.326195 33 6 0 -0.366678 2.766114 0.105974 34 6 0 0.136432 3.501724 1.274678 35 1 0 -0.645357 4.096691 1.752260 36 1 0 0.666734 2.885905 2.000062 37 1 0 0.861052 4.231266 0.872509 38 6 0 1.496671 1.032009 0.232456 39 1 0 1.437437 0.445175 1.154864 40 7 0 -6.397386 -3.206327 -0.278671 41 1 0 -7.029793 -3.085870 -1.063577 42 1 0 -6.036732 -4.152430 -0.341334 43 1 0 -6.964780 -3.167964 0.561027 44 1 0 -4.093280 -2.069115 -0.452013 45 1 0 2.078121 1.924539 0.484283 46 6 0 2.286536 0.229090 -0.815260 47 1 0 1.791203 -0.725799 -1.002621 48 1 0 2.288512 0.779020 -1.763554 49 6 0 3.713234 -0.015380 -0.373267 50 6 0 4.682296 1.087427 -0.683605 51 1 0 4.349781 2.044284 -0.260363 52 1 0 5.687658 0.897877 -0.307074 53 1 0 4.755682 1.231238 -1.768321 54 6 0 4.013210 -1.164386 0.252955 55 1 0 3.223025 -1.903750 0.379650 56 6 0 5.334231 -1.578343 0.796374 57 1 0 5.256379 -1.866242 1.846911 58 1 0 6.103554 -0.814689 0.699063 59 17 0 5.944760 -3.045636 -0.061092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558718 0.1069097 0.0880928 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0383963669 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000073 -0.000031 0.000187 Rot= 1.000000 -0.000010 0.000008 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98360483 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18453652D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048222 -0.000136280 -0.000135722 2 6 0.000080091 0.000184863 0.000194044 3 6 0.000071934 0.000005074 0.000131599 4 6 -0.000100119 0.000018449 0.000014156 5 6 0.000129994 0.000021309 0.000146989 6 6 -0.000147043 -0.000256519 -0.000042078 7 1 -0.000033543 -0.000017318 -0.000044722 8 1 0.000008710 -0.000041996 -0.000132498 9 1 0.000125193 -0.000044019 0.000114080 10 1 -0.000004404 0.000028169 0.000009804 11 1 -0.000024513 0.000031738 -0.000136617 12 1 0.000024006 0.000072129 0.000116549 13 6 -0.000282279 0.000034424 -0.000061742 14 1 0.000008682 0.000004137 0.000002353 15 1 0.000037982 0.000055590 -0.000046400 16 1 0.000057234 -0.000183345 0.000001017 17 6 0.000066800 0.000079915 -0.000402681 18 1 -0.000088218 0.000227974 0.000055842 19 1 -0.000193709 -0.000126571 -0.000088320 20 1 0.000300851 -0.000112809 0.000388741 21 6 -0.000010247 0.000044722 0.000028525 22 1 -0.000081591 -0.000016682 -0.000019075 23 1 -0.000010369 -0.000026251 -0.000011615 24 1 -0.000003818 0.000002890 -0.000031977 25 6 0.000088735 -0.000030719 0.001015786 26 1 -0.000406403 0.000242104 -0.000510753 27 1 0.000367683 -0.000208789 -0.000569191 28 6 0.000089671 -0.000277464 -0.000176671 29 1 -0.000066100 0.000043648 0.000116241 30 1 0.000033167 0.000026060 0.000011862 31 6 -0.000007814 0.000243767 0.000323776 32 1 0.000059593 -0.000088171 -0.000231836 33 6 -0.000274715 0.000173301 -0.000010951 34 6 0.000503431 -0.000261891 0.000249146 35 1 -0.000296649 0.000258264 -0.000031585 36 1 -0.000147460 0.000230927 -0.000384861 37 1 -0.000020630 -0.000259015 0.000085233 38 6 0.000135371 -0.000588256 0.000578030 39 1 0.000029190 0.000532583 -0.000647864 40 7 -0.000339692 0.000014972 -0.000580511 41 1 0.000467245 -0.000040128 0.000625582 42 1 -0.000026734 0.000042021 0.000014715 43 1 -0.000098310 -0.000000606 0.000016335 44 1 0.000076429 0.000178759 -0.000004317 45 1 -0.000107976 -0.000033392 -0.000021900 46 6 0.000202809 0.000102396 0.000784344 47 1 -0.000257953 -0.000369984 -0.000122802 48 1 -0.000017220 0.000360683 -0.000605057 49 6 -0.000251047 -0.001145497 0.000492775 50 6 0.000670875 0.001196169 0.000401953 51 1 0.000435548 -0.000901072 -0.000533960 52 1 -0.000634193 0.000259623 -0.000344512 53 1 -0.000103725 -0.000234537 0.000751428 54 6 -0.000287976 0.000644699 -0.000397552 55 1 0.000324545 0.000308014 -0.000027887 56 6 0.000072170 -0.000042055 0.000597008 57 1 0.000052026 0.000249025 -0.000545659 58 1 -0.000378535 -0.000348363 0.000009809 59 17 0.000231245 -0.000126670 -0.000376408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196169 RMS 0.000305700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt421 Step number 1 out of a maximum of 20 Point Number: 421 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13745 NET REACTION COORDINATE UP TO THIS POINT = 60.13539 # OF POINTS ALONG THE PATH = 421 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.689998 0.039270 -0.319122 2 6 0 -2.435822 0.972858 -0.454811 3 6 0 -1.190043 0.522421 0.346360 4 6 0 -0.831241 -0.923488 -0.023006 5 6 0 -2.031349 -1.854515 0.191577 6 6 0 -3.237960 -1.402684 -0.616744 7 1 0 -2.150444 0.857897 -1.511803 8 1 0 -0.546254 -0.969863 -1.080486 9 1 0 0.024241 -1.268157 0.564896 10 1 0 -1.731874 -2.861851 -0.115395 11 1 0 -2.278876 -1.931825 1.255114 12 1 0 -2.989944 -1.474233 -1.684821 13 6 0 -4.714932 0.430645 -1.396471 14 1 0 -4.256564 0.494646 -2.389032 15 1 0 -5.494484 -0.334160 -1.440785 16 1 0 -5.208691 1.382211 -1.181301 17 6 0 -4.400603 0.114727 1.038854 18 1 0 -4.707127 1.135849 1.287100 19 1 0 -5.307356 -0.494000 0.988853 20 1 0 -3.805953 -0.268809 1.869056 21 6 0 -1.276034 0.678235 1.864549 22 1 0 -0.282343 0.652575 2.318488 23 1 0 -1.769249 1.597128 2.187063 24 1 0 -1.828557 -0.152103 2.300228 25 6 0 -2.738388 2.446738 -0.243214 26 1 0 -3.561205 2.787200 -0.875005 27 1 0 -3.015896 2.666275 0.789899 28 6 0 -1.496406 3.320505 -0.647059 29 1 0 -1.349284 3.204798 -1.723430 30 1 0 -1.684098 4.368727 -0.407589 31 6 0 0.101421 1.456032 -0.251153 32 1 0 -0.011070 1.291516 -1.326632 33 6 0 -0.367838 2.766850 0.104357 34 6 0 0.134565 3.502391 1.273480 35 1 0 -0.650529 4.096182 1.750046 36 1 0 0.666004 2.887025 1.996730 37 1 0 0.857902 4.233709 0.872608 38 6 0 1.496440 1.033031 0.233277 39 1 0 1.436900 0.449465 1.155514 40 7 0 -6.397561 -3.205333 -0.276321 41 1 0 -7.026657 -3.082225 -1.060988 42 1 0 -6.038546 -4.151636 -0.339449 43 1 0 -6.965028 -3.167194 0.563240 44 1 0 -4.091692 -2.069160 -0.450215 45 1 0 2.076482 1.926633 0.483935 46 6 0 2.286561 0.229938 -0.813078 47 1 0 1.789303 -0.724846 -1.002971 48 1 0 2.290531 0.781760 -1.762359 49 6 0 3.712208 -0.016675 -0.369524 50 6 0 4.682162 1.088369 -0.675463 51 1 0 4.360336 2.040096 -0.238672 52 1 0 5.690926 0.890019 -0.316174 53 1 0 4.741618 1.243565 -1.757813 54 6 0 4.012194 -1.166257 0.253480 55 1 0 3.223014 -1.905449 0.378158 56 6 0 5.332954 -1.581995 0.796347 57 1 0 5.255028 -1.871806 1.844804 58 1 0 6.100885 -0.818514 0.701166 59 17 0 5.946681 -3.046230 -0.065913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558931 0.1069040 0.0880839 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1159457233 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000054 0.000049 0.000108 Rot= 1.000000 0.000027 0.000013 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98361729 A.U. after 12 cycles NFock= 12 Conv=0.86D-09 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18392450D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003807 0.000101521 0.000077605 2 6 0.000067808 -0.000347283 -0.000327595 3 6 -0.000076115 -0.000010367 -0.000021930 4 6 -0.000129114 -0.000085180 -0.000067095 5 6 0.000000461 -0.000074415 -0.000031717 6 6 0.000134923 0.000191837 0.000066447 7 1 -0.000011708 0.000049287 0.000083132 8 1 -0.000036392 0.000050282 0.000194626 9 1 0.000018432 0.000022385 -0.000034793 10 1 -0.000014766 0.000108559 0.000023990 11 1 -0.000014996 -0.000018077 -0.000016533 12 1 0.000005043 -0.000022790 -0.000055754 13 6 0.000175021 -0.000137610 -0.000031788 14 1 -0.000057382 0.000030749 0.000023813 15 1 0.000046894 0.000009510 0.000011981 16 1 -0.000059377 0.000031244 -0.000005619 17 6 -0.000160165 0.000085058 0.000310124 18 1 0.000108275 -0.000363625 -0.000083327 19 1 0.000226823 0.000099935 0.000075536 20 1 -0.000291815 0.000150334 -0.000337293 21 6 0.000173177 0.000033388 -0.000049294 22 1 0.000008071 -0.000045623 0.000044507 23 1 -0.000106466 0.000091709 0.000025460 24 1 -0.000023549 -0.000031737 0.000050636 25 6 -0.000163379 -0.000059007 -0.000980828 26 1 0.000295767 -0.000153460 0.000484464 27 1 -0.000310686 0.000197391 0.000590488 28 6 -0.000170355 0.000368480 0.000251801 29 1 0.000148246 -0.000095135 -0.000440122 30 1 -0.000003405 -0.000053660 0.000016601 31 6 0.000063496 -0.000188136 -0.000232588 32 1 -0.000023434 0.000077028 0.000165482 33 6 0.000256152 -0.000040710 0.000020646 34 6 -0.000592026 0.000602040 -0.000129239 35 1 0.000464371 -0.000198755 -0.000129036 36 1 0.000024814 -0.000107365 0.000272827 37 1 -0.000047524 -0.000184628 -0.000008256 38 6 -0.000123768 0.000452110 -0.000091650 39 1 -0.000020772 -0.000229612 0.000323665 40 7 0.000709164 -0.000029418 0.000724148 41 1 -0.000637146 0.000171048 -0.000559671 42 1 0.000135866 -0.000214342 -0.000053461 43 1 -0.000205775 0.000093537 -0.000039811 44 1 -0.000087312 -0.000137166 0.000005581 45 1 0.000078212 -0.000000545 -0.000032750 46 6 -0.000143390 -0.000126466 -0.000389909 47 1 0.000150413 0.000283622 0.000059288 48 1 0.000006282 -0.000250032 0.000367897 49 6 0.000139328 0.000446949 0.000131886 50 6 0.000100095 -0.000565072 0.000081851 51 1 -0.000153604 0.000225551 0.000212885 52 1 -0.000022055 0.000074449 0.000088613 53 1 0.000095471 0.000007938 -0.000308864 54 6 0.000283960 -0.000090287 -0.000059964 55 1 -0.000238035 -0.000212807 -0.000014349 56 6 -0.000199582 -0.000216334 -0.000397682 57 1 -0.000021211 -0.000155387 0.000336934 58 1 0.000254974 0.000276022 -0.000023489 59 17 -0.000022429 0.000113065 -0.000168504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980828 RMS 0.000226642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt422 Step number 1 out of a maximum of 20 Point Number: 422 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13408 NET REACTION COORDINATE UP TO THIS POINT = 60.26947 # OF POINTS ALONG THE PATH = 422 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.689414 0.038208 -0.319532 2 6 0 -2.435196 0.971269 -0.456168 3 6 0 -1.190204 0.522638 0.347250 4 6 0 -0.830761 -0.923503 -0.020049 5 6 0 -2.030444 -1.854524 0.194226 6 6 0 -3.236246 -1.403617 -0.615352 7 1 0 -2.149025 0.855526 -1.512642 8 1 0 -0.544565 -0.970232 -1.076671 9 1 0 0.024953 -1.266704 0.568633 10 1 0 -1.729986 -2.861753 -0.111122 11 1 0 -2.278998 -1.930720 1.257550 12 1 0 -2.986857 -1.476172 -1.683087 13 6 0 -4.713278 0.427259 -1.398706 14 1 0 -4.253856 0.490939 -2.390819 15 1 0 -5.491698 -0.338664 -1.443571 16 1 0 -5.208955 1.378608 -1.185784 17 6 0 -4.401954 0.115223 1.037545 18 1 0 -4.707760 1.135981 1.283871 19 1 0 -5.308223 -0.493549 0.987445 20 1 0 -3.808814 -0.267248 1.868111 21 6 0 -1.277028 0.681149 1.865193 22 1 0 -0.284094 0.656215 2.320850 23 1 0 -1.771335 1.600689 2.185263 24 1 0 -1.830349 -0.148073 2.302064 25 6 0 -2.738459 2.445675 -0.246523 26 1 0 -3.561475 2.784722 -0.875715 27 1 0 -3.018863 2.667074 0.787449 28 6 0 -1.496845 3.320724 -0.649835 29 1 0 -1.346393 3.203276 -1.727096 30 1 0 -1.685570 4.368821 -0.411515 31 6 0 0.101630 1.456504 -0.250431 32 1 0 -0.010669 1.291984 -1.325426 33 6 0 -0.368080 2.767786 0.103520 34 6 0 0.132048 3.505551 1.272143 35 1 0 -0.653338 4.096956 1.748591 36 1 0 0.664117 2.891281 1.997246 37 1 0 0.853926 4.238047 0.871449 38 6 0 1.496013 1.034520 0.235765 39 1 0 1.435430 0.449889 1.158381 40 7 0 -6.397789 -3.203192 -0.274191 41 1 0 -7.031464 -3.079755 -1.057909 42 1 0 -6.041177 -4.150833 -0.338782 43 1 0 -6.963859 -3.162360 0.566688 44 1 0 -4.089645 -2.071229 -0.449374 45 1 0 2.076093 1.927694 0.487099 46 6 0 2.286982 0.231261 -0.810733 47 1 0 1.789944 -0.722520 -1.000826 48 1 0 2.291455 0.782711 -1.758805 49 6 0 3.712411 -0.016380 -0.366917 50 6 0 4.682715 1.088813 -0.667346 51 1 0 4.365027 2.037139 -0.215488 52 1 0 5.692955 0.884818 -0.314585 53 1 0 4.737345 1.256801 -1.749170 54 6 0 4.011792 -1.169130 0.251116 55 1 0 3.221960 -1.910100 0.369892 56 6 0 5.331419 -1.586340 0.795295 57 1 0 5.250088 -1.881959 1.842828 58 1 0 6.099884 -0.821141 0.706759 59 17 0 5.947483 -3.046088 -0.070600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558449 0.1069053 0.0880773 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0563351449 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000083 0.000022 0.000243 Rot= 1.000000 0.000015 0.000024 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98362404 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18472078D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065283 -0.000034628 -0.000098187 2 6 -0.000043445 0.000207872 0.000150741 3 6 0.000038608 0.000090745 -0.000034294 4 6 0.000196641 0.000105301 0.000213387 5 6 0.000000767 0.000050764 0.000170685 6 6 -0.000107436 -0.000200661 -0.000004631 7 1 0.000017959 -0.000036694 0.000001628 8 1 -0.000001613 -0.000024665 -0.000137515 9 1 -0.000095060 -0.000017911 -0.000035494 10 1 -0.000030925 -0.000066153 -0.000056773 11 1 -0.000009315 -0.000024728 0.000041374 12 1 -0.000035050 0.000021859 -0.000047437 13 6 0.000037779 0.000027408 -0.000112331 14 1 -0.000021687 0.000011845 0.000042669 15 1 0.000037723 0.000011193 0.000041360 16 1 0.000029549 -0.000091090 0.000028765 17 6 0.000087422 -0.000135834 -0.000276416 18 1 -0.000128777 0.000191163 0.000061081 19 1 0.000012723 0.000013637 -0.000009633 20 1 0.000094104 -0.000057353 0.000140061 21 6 -0.000171366 0.000149312 -0.000007658 22 1 0.000016663 -0.000014881 -0.000049947 23 1 0.000045844 -0.000061649 -0.000009724 24 1 -0.000021099 -0.000074317 0.000016976 25 6 0.000220953 -0.000040093 0.000841486 26 1 -0.000429402 0.000174666 -0.000520023 27 1 0.000287309 -0.000164827 -0.000432424 28 6 0.000249168 -0.000398769 -0.000436535 29 1 -0.000158805 0.000103060 0.000479203 30 1 0.000004338 0.000039950 -0.000004250 31 6 -0.000093877 0.000177352 0.000211438 32 1 0.000025599 -0.000074400 -0.000138647 33 6 -0.000298694 0.000147673 -0.000123387 34 6 0.000270466 -0.000338781 0.000215520 35 1 -0.000158019 0.000244398 0.000040141 36 1 -0.000163463 0.000217777 -0.000208640 37 1 0.000061658 -0.000120853 -0.000040242 38 6 0.000056491 -0.000239562 0.000116654 39 1 0.000041197 0.000118970 -0.000193638 40 7 -0.000615978 0.000043942 -0.000629137 41 1 0.000587384 -0.000036465 0.000754205 42 1 -0.000089828 0.000141300 0.000150993 43 1 0.000118164 -0.000130638 -0.000202236 44 1 0.000033397 0.000061338 -0.000021111 45 1 0.000054359 0.000102142 -0.000005588 46 6 0.000086627 0.000129399 0.000481369 47 1 -0.000141553 -0.000248656 -0.000026970 48 1 0.000004314 0.000183623 -0.000288736 49 6 -0.000058430 -0.000266268 0.000110243 50 6 0.000128567 0.000906965 0.000326968 51 1 0.000229742 -0.000672325 -0.000506019 52 1 -0.000157674 0.000050276 -0.000068418 53 1 -0.000019833 -0.000095504 0.000480727 54 6 -0.000268462 -0.000169245 -0.000156575 55 1 0.000282919 0.000269131 0.000022303 56 6 0.000058863 0.000061564 0.000338429 57 1 0.000033867 0.000153626 -0.000180517 58 1 -0.000242605 -0.000202618 0.000012464 59 17 0.000176514 -0.000168685 -0.000427738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906965 RMS 0.000223048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt423 Step number 1 out of a maximum of 20 Point Number: 423 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13830 NET REACTION COORDINATE UP TO THIS POINT = 60.40778 # OF POINTS ALONG THE PATH = 423 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688710 0.037392 -0.320909 2 6 0 -2.434883 0.971255 -0.456653 3 6 0 -1.190353 0.523620 0.347793 4 6 0 -0.829849 -0.922778 -0.017636 5 6 0 -2.029728 -1.854160 0.197103 6 6 0 -3.235250 -1.405064 -0.614371 7 1 0 -2.147266 0.854331 -1.512758 8 1 0 -0.543243 -0.971219 -1.074436 9 1 0 0.024882 -1.265643 0.572081 10 1 0 -1.728742 -2.861899 -0.106662 11 1 0 -2.279020 -1.928983 1.260471 12 1 0 -2.985486 -1.479264 -1.682049 13 6 0 -4.711127 0.425295 -1.401526 14 1 0 -4.250305 0.488659 -2.392999 15 1 0 -5.488623 -0.341605 -1.446732 16 1 0 -5.207879 1.376000 -1.189450 17 6 0 -4.402471 0.115767 1.035341 18 1 0 -4.710332 1.137147 1.279724 19 1 0 -5.308334 -0.493635 0.985170 20 1 0 -3.810007 -0.264903 1.867587 21 6 0 -1.278622 0.683472 1.865394 22 1 0 -0.285905 0.659797 2.321280 23 1 0 -1.773415 1.602816 2.184392 24 1 0 -1.831641 -0.145805 2.302522 25 6 0 -2.738931 2.445383 -0.248303 26 1 0 -3.561400 2.783560 -0.881607 27 1 0 -3.018721 2.666947 0.784275 28 6 0 -1.496922 3.319620 -0.651878 29 1 0 -1.347781 3.202105 -1.727834 30 1 0 -1.685937 4.368065 -0.414520 31 6 0 0.101478 1.456875 -0.249662 32 1 0 -0.009588 1.290446 -1.324769 33 6 0 -0.369011 2.768242 0.102481 34 6 0 0.130129 3.506982 1.271042 35 1 0 -0.655973 4.100973 1.744934 36 1 0 0.659978 2.893971 1.998041 37 1 0 0.854023 4.237804 0.869947 38 6 0 1.495699 1.035004 0.237280 39 1 0 1.434926 0.449695 1.159219 40 7 0 -6.398787 -3.201767 -0.270592 41 1 0 -7.030397 -3.078004 -1.053399 42 1 0 -6.041270 -4.148626 -0.334116 43 1 0 -6.964237 -3.161913 0.570119 44 1 0 -4.088723 -2.072223 -0.447683 45 1 0 2.074968 1.928717 0.489927 46 6 0 2.287493 0.232863 -0.809041 47 1 0 1.790117 -0.720777 -1.001683 48 1 0 2.293763 0.786518 -1.756493 49 6 0 3.711951 -0.016355 -0.363923 50 6 0 4.683019 1.090998 -0.658698 51 1 0 4.356989 2.039932 -0.220952 52 1 0 5.687215 0.894519 -0.289542 53 1 0 4.753540 1.251281 -1.738943 54 6 0 4.010418 -1.172168 0.249379 55 1 0 3.221051 -1.913244 0.363875 56 6 0 5.329281 -1.590334 0.795306 57 1 0 5.245611 -1.889630 1.841059 58 1 0 6.097025 -0.824829 0.711081 59 17 0 5.949262 -3.046396 -0.075593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558237 0.1069039 0.0880696 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1010115939 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000041 0.000026 0.000184 Rot= 1.000000 0.000039 0.000025 -0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98364002 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18502603D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047510 -0.000013899 0.000042050 2 6 0.000087447 -0.000216698 -0.000110871 3 6 0.000033906 0.000019469 0.000014647 4 6 -0.000237216 -0.000068863 -0.000059572 5 6 0.000028402 0.000014276 0.000033684 6 6 0.000088460 0.000027628 0.000025034 7 1 -0.000050246 0.000044057 0.000055097 8 1 -0.000028054 0.000034664 0.000099425 9 1 0.000096730 -0.000003250 0.000042905 10 1 -0.000027004 0.000040919 -0.000014306 11 1 -0.000012134 -0.000008881 -0.000050055 12 1 -0.000002622 0.000015235 0.000059002 13 6 -0.000002652 -0.000202630 -0.000122710 14 1 -0.000045322 0.000028836 0.000035407 15 1 0.000013334 0.000062002 -0.000003575 16 1 -0.000036502 0.000039333 0.000018573 17 6 -0.000136468 0.000216024 -0.000039873 18 1 0.000068283 -0.000214761 -0.000020119 19 1 0.000031008 -0.000027931 -0.000001000 20 1 0.000002283 0.000026439 -0.000024431 21 6 -0.000066687 0.000018086 -0.000030237 22 1 0.000080710 -0.000049006 0.000043037 23 1 -0.000050567 0.000074635 0.000025895 24 1 -0.000008405 -0.000061855 0.000039003 25 6 -0.000192309 -0.000008369 -0.000735961 26 1 0.000293496 -0.000091544 0.000391074 27 1 -0.000174673 0.000105587 0.000305218 28 6 -0.000192467 0.000268352 0.000243419 29 1 0.000116394 -0.000093407 -0.000406801 30 1 -0.000000919 -0.000046122 0.000005720 31 6 0.000016473 -0.000030681 -0.000100010 32 1 -0.000024062 0.000041545 0.000022139 33 6 0.000090502 -0.000048325 0.000077137 34 6 -0.000216626 0.000359114 0.000032231 35 1 0.000263669 -0.000045543 -0.000150267 36 1 -0.000011426 -0.000028060 -0.000001257 37 1 -0.000087347 -0.000234080 0.000047680 38 6 0.000056421 0.000079871 0.000256707 39 1 0.000001910 0.000071858 -0.000065176 40 7 0.000570747 0.000066787 0.000507476 41 1 -0.000462557 0.000107203 -0.000494862 42 1 0.000082791 -0.000200904 -0.000049929 43 1 -0.000191539 0.000043175 0.000106591 44 1 -0.000004661 0.000019789 0.000003455 45 1 0.000010797 -0.000092895 -0.000055127 46 6 -0.000002858 0.000101575 -0.000064688 47 1 -0.000041703 0.000050153 0.000016171 48 1 -0.000014095 -0.000037532 -0.000032141 49 6 0.000279244 -0.000127236 0.000187718 50 6 -0.000429623 -0.000653002 0.000548563 51 1 -0.000473933 0.000703058 0.000332085 52 1 0.000816164 -0.000286121 0.000247634 53 1 -0.000032782 -0.000101818 -0.000754104 54 6 0.000231270 0.000510797 -0.000168868 55 1 -0.000055247 -0.000048807 0.000039261 56 6 -0.000221325 -0.000247605 -0.000192333 57 1 0.000034462 -0.000032880 0.000118930 58 1 0.000028416 0.000110656 -0.000021472 59 17 0.000063199 0.000021584 -0.000253224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816164 RMS 0.000202054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt424 Step number 1 out of a maximum of 20 Point Number: 424 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14089 NET REACTION COORDINATE UP TO THIS POINT = 60.54867 # OF POINTS ALONG THE PATH = 424 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688687 0.036957 -0.320833 2 6 0 -2.434814 0.970623 -0.456696 3 6 0 -1.190522 0.523659 0.348673 4 6 0 -0.830258 -0.922957 -0.016243 5 6 0 -2.029522 -1.854482 0.197605 6 6 0 -3.234405 -1.405109 -0.613843 7 1 0 -2.147703 0.853234 -1.512701 8 1 0 -0.542929 -0.971009 -1.072585 9 1 0 0.025027 -1.265119 0.573890 10 1 0 -1.728258 -2.861724 -0.107136 11 1 0 -2.279605 -1.930327 1.260472 12 1 0 -2.984252 -1.478895 -1.681199 13 6 0 -4.711058 0.423808 -1.402361 14 1 0 -4.249507 0.487229 -2.393576 15 1 0 -5.488122 -0.342896 -1.448115 16 1 0 -5.208741 1.374688 -1.191312 17 6 0 -4.403438 0.115898 1.034907 18 1 0 -4.710866 1.136840 1.278978 19 1 0 -5.309097 -0.494363 0.984186 20 1 0 -3.810824 -0.264067 1.867681 21 6 0 -1.278737 0.683914 1.866243 22 1 0 -0.285737 0.660494 2.322102 23 1 0 -1.773762 1.603482 2.184776 24 1 0 -1.831619 -0.145509 2.303792 25 6 0 -2.738839 2.445217 -0.250064 26 1 0 -3.560878 2.783164 -0.879687 27 1 0 -3.021508 2.667769 0.783382 28 6 0 -1.497133 3.320314 -0.652569 29 1 0 -1.345280 3.202088 -1.729629 30 1 0 -1.686358 4.368426 -0.414856 31 6 0 0.101875 1.457347 -0.249872 32 1 0 -0.009557 1.291374 -1.324710 33 6 0 -0.368764 2.768477 0.102466 34 6 0 0.130615 3.507790 1.270465 35 1 0 -0.653523 4.104701 1.741937 36 1 0 0.657095 2.892862 1.998569 37 1 0 0.858197 4.234625 0.870581 38 6 0 1.496115 1.035396 0.237155 39 1 0 1.435165 0.449411 1.158120 40 7 0 -6.398369 -3.201176 -0.269608 41 1 0 -7.034669 -3.080127 -1.052117 42 1 0 -6.040433 -4.148537 -0.333343 43 1 0 -6.962883 -3.160668 0.572691 44 1 0 -4.087836 -2.072418 -0.447599 45 1 0 2.075446 1.928153 0.490765 46 6 0 2.287938 0.234356 -0.810336 47 1 0 1.788624 -0.717613 -1.005527 48 1 0 2.296288 0.789421 -1.756985 49 6 0 3.711678 -0.016890 -0.362713 50 6 0 4.682807 1.090063 -0.654814 51 1 0 4.332418 2.046489 -0.244351 52 1 0 5.678226 0.912217 -0.248931 53 1 0 4.786530 1.229903 -1.737418 54 6 0 4.009794 -1.171777 0.250326 55 1 0 3.220183 -1.913520 0.363205 56 6 0 5.328206 -1.591933 0.794856 57 1 0 5.244403 -1.893724 1.840297 58 1 0 6.095502 -0.825060 0.712093 59 17 0 5.949376 -3.046207 -0.077782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557859 0.1069082 0.0880706 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0154108204 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000004 -0.000001 0.000107 Rot= 1.000000 0.000017 0.000016 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98363482 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18541497D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098920 0.000088628 -0.000012618 2 6 -0.000034480 0.000162464 -0.000038361 3 6 -0.000027132 0.000000596 -0.000161144 4 6 0.000357187 0.000106959 0.000182294 5 6 0.000001340 0.000003826 0.000064946 6 6 -0.000218971 -0.000062075 0.000005843 7 1 0.000096112 -0.000024801 -0.000015446 8 1 -0.000006540 -0.000020933 -0.000079230 9 1 -0.000139609 0.000013007 -0.000091290 10 1 -0.000007632 -0.000034734 -0.000002130 11 1 0.000010066 -0.000006156 0.000124036 12 1 0.000010287 -0.000017884 -0.000102388 13 6 0.000211534 0.000251962 -0.000101743 14 1 -0.000063814 0.000017048 0.000070836 15 1 -0.000129602 -0.000179229 0.000034166 16 1 0.000117245 -0.000144857 0.000020224 17 6 0.000057901 -0.000326620 -0.000011845 18 1 -0.000119518 0.000120355 0.000005442 19 1 0.000201547 0.000144481 0.000062282 20 1 -0.000100304 0.000012315 -0.000122959 21 6 -0.000061744 0.000084590 0.000010086 22 1 -0.000057306 -0.000042288 -0.000019362 23 1 -0.000000885 -0.000013852 0.000020330 24 1 0.000046884 0.000030011 -0.000033791 25 6 0.000415281 -0.000137351 0.001494793 26 1 -0.000815452 0.000286482 -0.000937525 27 1 0.000437446 -0.000183921 -0.000567478 28 6 0.000315304 -0.000481874 -0.000400631 29 1 -0.000178450 0.000125559 0.000526138 30 1 -0.000009346 0.000061352 -0.000051612 31 6 -0.000044980 0.000011417 0.000258592 32 1 -0.000058974 -0.000076290 -0.000132431 33 6 -0.000276222 0.000297974 -0.000214452 34 6 0.000022007 -0.000366040 0.000078357 35 1 -0.000122423 0.000204932 0.000109238 36 1 -0.000050544 0.000104765 0.000026996 37 1 0.000155708 0.000005980 -0.000150412 38 6 -0.000111270 -0.000075880 -0.000221331 39 1 -0.000014998 -0.000129898 0.000137216 40 7 -0.000942920 -0.000037857 -0.000628111 41 1 0.000827460 -0.000098665 0.001006590 42 1 -0.000123313 0.000243887 0.000087447 43 1 0.000238913 -0.000090283 -0.000391582 44 1 -0.000010443 0.000000617 -0.000030451 45 1 0.000128878 0.000226822 0.000024890 46 6 0.000094810 0.000056645 0.000150454 47 1 0.000056968 -0.000112659 0.000037561 48 1 0.000030858 0.000036057 0.000041508 49 6 -0.000011763 0.000494756 -0.000510048 50 6 0.000168656 0.001701272 0.000919992 51 1 0.000484856 -0.001018808 -0.000806130 52 1 -0.000278139 -0.000118171 -0.000277949 53 1 -0.000388425 -0.000312461 0.000633331 54 6 -0.000240491 -0.000966111 0.000021449 55 1 0.000107040 0.000161570 0.000072720 56 6 0.000189268 0.000108309 0.000319186 57 1 0.000076179 0.000094729 -0.000118705 58 1 -0.000108945 -0.000264572 0.000039774 59 17 -0.000006183 0.000084907 -0.000355564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701272 RMS 0.000325959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt425 Step number 1 out of a maximum of 20 Point Number: 425 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14349 NET REACTION COORDINATE UP TO THIS POINT = 60.69216 # OF POINTS ALONG THE PATH = 425 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688353 0.037255 -0.321368 2 6 0 -2.434267 0.970281 -0.457776 3 6 0 -1.190276 0.523909 0.348144 4 6 0 -0.829617 -0.922902 -0.015413 5 6 0 -2.029489 -1.854179 0.198950 6 6 0 -3.234685 -1.405556 -0.613293 7 1 0 -2.145651 0.852578 -1.513437 8 1 0 -0.542447 -0.971731 -1.071890 9 1 0 0.025113 -1.265085 0.574907 10 1 0 -1.728411 -2.861686 -0.105274 11 1 0 -2.279314 -1.929586 1.262200 12 1 0 -2.984170 -1.480496 -1.680706 13 6 0 -4.710058 0.423954 -1.403250 14 1 0 -4.248527 0.487938 -2.394259 15 1 0 -5.486736 -0.344125 -1.448608 16 1 0 -5.207958 1.374032 -1.191745 17 6 0 -4.402884 0.116021 1.034175 18 1 0 -4.710665 1.137120 1.278298 19 1 0 -5.308450 -0.493470 0.983825 20 1 0 -3.810876 -0.264771 1.866216 21 6 0 -1.279072 0.685523 1.865681 22 1 0 -0.286026 0.661904 2.321545 23 1 0 -1.773763 1.605658 2.183572 24 1 0 -1.831966 -0.143387 2.304320 25 6 0 -2.739254 2.444591 -0.251077 26 1 0 -3.560950 2.781995 -0.887022 27 1 0 -3.019782 2.667452 0.780576 28 6 0 -1.496968 3.318938 -0.653995 29 1 0 -1.346186 3.200618 -1.729995 30 1 0 -1.686710 4.367447 -0.417659 31 6 0 0.101188 1.456511 -0.249261 32 1 0 -0.009764 1.289593 -1.324264 33 6 0 -0.369395 2.768665 0.101511 34 6 0 0.130359 3.508123 1.269188 35 1 0 -0.652079 4.109161 1.739551 36 1 0 0.654172 2.893756 1.999809 37 1 0 0.861364 4.231987 0.867777 38 6 0 1.495482 1.035042 0.238523 39 1 0 1.433977 0.446777 1.158918 40 7 0 -6.399429 -3.201405 -0.267046 41 1 0 -7.032031 -3.079546 -1.049216 42 1 0 -6.039976 -4.147730 -0.330109 43 1 0 -6.963536 -3.162696 0.574249 44 1 0 -4.088252 -2.072300 -0.446426 45 1 0 2.074609 1.928043 0.494269 46 6 0 2.289320 0.235521 -0.808677 47 1 0 1.791739 -0.717115 -1.005029 48 1 0 2.298707 0.791673 -1.754411 49 6 0 3.712415 -0.015251 -0.359975 50 6 0 4.682933 1.093333 -0.648538 51 1 0 4.318852 2.053429 -0.267819 52 1 0 5.670055 0.927109 -0.219444 53 1 0 4.807146 1.211971 -1.730161 54 6 0 4.009456 -1.174267 0.249153 55 1 0 3.219538 -1.915785 0.359146 56 6 0 5.327405 -1.594577 0.795761 57 1 0 5.242670 -1.898263 1.840150 58 1 0 6.094960 -0.828416 0.715531 59 17 0 5.949049 -3.046004 -0.081242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557861 0.1069190 0.0880721 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1187697286 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000051 -0.000039 0.000090 Rot= 1.000000 0.000041 0.000013 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98364814 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18571930D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122380 -0.000242462 -0.000224851 2 6 -0.000035152 0.000032562 0.000134174 3 6 0.000038406 -0.000015033 0.000158312 4 6 -0.000162282 -0.000005327 -0.000009085 5 6 -0.000020046 -0.000031335 0.000048405 6 6 0.000136154 0.000133750 0.000007536 7 1 -0.000092333 -0.000001562 0.000018267 8 1 0.000008818 -0.000021046 -0.000003473 9 1 0.000018444 -0.000005951 0.000012942 10 1 0.000001388 -0.000014835 0.000019705 11 1 0.000012073 0.000032504 -0.000070898 12 1 -0.000027153 -0.000002747 0.000031136 13 6 -0.000103080 -0.000382522 0.000000118 14 1 -0.000018819 -0.000018547 -0.000006582 15 1 0.000111660 0.000202176 -0.000045982 16 1 -0.000094262 0.000110434 0.000045905 17 6 -0.000075316 0.000207080 -0.000155134 18 1 0.000000602 -0.000013145 0.000040357 19 1 -0.000083814 -0.000076808 -0.000045039 20 1 0.000142833 -0.000023425 0.000189803 21 6 -0.000079756 -0.000020046 0.000104607 22 1 -0.000089000 0.000005789 -0.000014282 23 1 0.000039173 -0.000093490 -0.000008921 24 1 0.000022384 0.000071436 -0.000078029 25 6 -0.000230147 0.000070036 -0.001353672 26 1 0.000598476 -0.000225752 0.000755726 27 1 -0.000334627 0.000120984 0.000519680 28 6 -0.000086248 0.000295052 0.000015059 29 1 0.000029810 -0.000068232 -0.000194612 30 1 0.000012520 -0.000024035 -0.000000035 31 6 0.000085010 0.000186647 -0.000028348 32 1 0.000044130 0.000022523 -0.000012973 33 6 0.000116347 -0.000235085 0.000066690 34 6 0.000065703 0.000317984 0.000133681 35 1 0.000097381 0.000011486 -0.000176210 36 1 -0.000026423 0.000034603 -0.000131544 37 1 -0.000159025 -0.000288065 0.000084508 38 6 0.000077749 -0.000170636 0.000283903 39 1 0.000014175 0.000229330 -0.000242654 40 7 0.000866511 -0.000153141 0.000408848 41 1 -0.000536969 0.000114199 -0.000534353 42 1 0.000062556 -0.000071722 -0.000109238 43 1 -0.000390698 0.000128264 0.000303637 44 1 -0.000053164 -0.000062010 -0.000000266 45 1 -0.000101315 -0.000082266 -0.000030564 46 6 0.000011276 0.000053354 0.000103395 47 1 -0.000059925 -0.000028222 -0.000037512 48 1 -0.000036778 0.000076774 -0.000163839 49 6 -0.000005987 -0.000964468 0.000601655 50 6 0.000292834 -0.000367819 0.000501863 51 1 -0.000089111 0.000397376 0.000237472 52 1 0.000033875 0.000038449 -0.000128402 53 1 -0.000051387 -0.000137144 -0.000342434 54 6 -0.000019883 0.001040715 -0.000249639 55 1 0.000071512 0.000072453 -0.000024336 56 6 -0.000211291 -0.000104962 -0.000198620 57 1 0.000001705 -0.000105855 0.000102896 58 1 0.000032006 0.000089411 -0.000044206 59 17 0.000106102 -0.000037677 -0.000264547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353672 RMS 0.000239341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt426 Step number 1 out of a maximum of 20 Point Number: 426 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13264 NET REACTION COORDINATE UP TO THIS POINT = 60.82479 # OF POINTS ALONG THE PATH = 426 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688093 0.035889 -0.322419 2 6 0 -2.434693 0.970390 -0.457690 3 6 0 -1.190756 0.524470 0.348677 4 6 0 -0.829902 -0.922356 -0.014564 5 6 0 -2.029240 -1.854153 0.200594 6 6 0 -3.233882 -1.406700 -0.612707 7 1 0 -2.146514 0.851500 -1.513273 8 1 0 -0.542635 -0.972052 -1.071061 9 1 0 0.024943 -1.263931 0.575988 10 1 0 -1.727754 -2.862226 -0.101919 11 1 0 -2.279305 -1.927748 1.263842 12 1 0 -2.983694 -1.483140 -1.680064 13 6 0 -4.709562 0.421553 -1.404691 14 1 0 -4.247522 0.485964 -2.395424 15 1 0 -5.485704 -0.345941 -1.451118 16 1 0 -5.208465 1.371640 -1.193279 17 6 0 -4.403510 0.116409 1.032789 18 1 0 -4.712752 1.137686 1.275337 19 1 0 -5.308481 -0.494572 0.982602 20 1 0 -3.810781 -0.261579 1.866758 21 6 0 -1.280182 0.685772 1.866049 22 1 0 -0.287189 0.662626 2.322032 23 1 0 -1.774971 1.605392 2.184088 24 1 0 -1.832754 -0.143665 2.303788 25 6 0 -2.739155 2.444971 -0.253243 26 1 0 -3.561020 2.781459 -0.884343 27 1 0 -3.022639 2.668498 0.779708 28 6 0 -1.497245 3.319393 -0.656401 29 1 0 -1.346183 3.199329 -1.732482 30 1 0 -1.686974 4.367994 -0.421083 31 6 0 0.102226 1.457865 -0.249875 32 1 0 -0.008368 1.289575 -1.324715 33 6 0 -0.369589 2.768998 0.100362 34 6 0 0.129357 3.509602 1.268008 35 1 0 -0.653208 4.112091 1.735885 36 1 0 0.651250 2.894355 1.998650 37 1 0 0.861826 4.231293 0.867316 38 6 0 1.495908 1.035559 0.239261 39 1 0 1.433414 0.448076 1.158927 40 7 0 -6.399371 -3.200357 -0.264286 41 1 0 -7.035661 -3.080096 -1.045872 42 1 0 -6.040315 -4.147095 -0.327746 43 1 0 -6.962824 -3.160757 0.578509 44 1 0 -4.087466 -2.073710 -0.445196 45 1 0 2.074508 1.928407 0.495791 46 6 0 2.290325 0.236627 -0.807557 47 1 0 1.791046 -0.714917 -1.006738 48 1 0 2.302540 0.794495 -1.753144 49 6 0 3.712409 -0.016458 -0.355655 50 6 0 4.683881 1.092101 -0.641242 51 1 0 4.305444 2.056608 -0.280340 52 1 0 5.664337 0.938036 -0.191411 53 1 0 4.828260 1.195139 -1.723181 54 6 0 4.009337 -1.173440 0.252674 55 1 0 3.219817 -1.915230 0.361390 56 6 0 5.327044 -1.597054 0.796038 57 1 0 5.243338 -1.906458 1.839529 58 1 0 6.094140 -0.829827 0.718141 59 17 0 5.949078 -3.045714 -0.086580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557688 0.1069157 0.0880656 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0376503503 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000036 -0.000039 0.000187 Rot= 1.000000 0.000040 0.000015 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98364546 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18569500D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068482 0.000197482 0.000218035 2 6 0.000145031 -0.000153178 -0.000285344 3 6 -0.000134058 -0.000015879 -0.000077971 4 6 0.000082723 -0.000060536 -0.000026045 5 6 0.000082209 -0.000025640 -0.000011451 6 6 -0.000110066 -0.000100686 0.000043760 7 1 0.000088794 0.000035659 -0.000032158 8 1 -0.000021166 0.000023520 0.000052518 9 1 0.000027514 -0.000009563 -0.000002643 10 1 0.000005425 0.000107408 0.000032516 11 1 -0.000033549 -0.000009006 -0.000048819 12 1 0.000046339 0.000022417 0.000034568 13 6 0.000076075 0.000282573 -0.000062432 14 1 -0.000011293 0.000010599 -0.000022826 15 1 -0.000174564 -0.000208417 0.000018105 16 1 0.000085524 -0.000098330 -0.000028891 17 6 0.000026098 -0.000071905 0.000255025 18 1 0.000031985 -0.000138219 -0.000083732 19 1 0.000104539 0.000033929 0.000069523 20 1 -0.000229417 0.000078712 -0.000278971 21 6 0.000202891 0.000013416 -0.000019277 22 1 -0.000077866 -0.000041212 0.000018709 23 1 -0.000097832 0.000089466 0.000021626 24 1 0.000009697 0.000032905 -0.000013184 25 6 0.000199855 -0.000150423 0.001446324 26 1 -0.000675380 0.000288538 -0.000799768 27 1 0.000417728 -0.000133601 -0.000548835 28 6 0.000040865 -0.000296388 0.000016977 29 1 0.000029066 0.000037823 -0.000002029 30 1 0.000018665 0.000031091 0.000014390 31 6 -0.000018306 -0.000252226 0.000061943 32 1 -0.000036858 0.000017638 0.000038261 33 6 -0.000043963 0.000329300 -0.000110325 34 6 -0.000311233 -0.000058367 -0.000158828 35 1 0.000080887 0.000002474 -0.000016198 36 1 0.000059593 -0.000004153 0.000209151 37 1 0.000115154 -0.000016626 -0.000087716 38 6 -0.000113405 0.000309276 -0.000201845 39 1 -0.000038739 -0.000176713 0.000240690 40 7 -0.000441374 -0.000055345 -0.000163909 41 1 0.000378052 -0.000021225 0.000501008 42 1 -0.000034949 0.000092770 0.000006354 43 1 0.000100087 -0.000000839 -0.000272394 44 1 0.000044473 0.000076896 -0.000023784 45 1 0.000025362 0.000037562 -0.000004136 46 6 0.000081370 -0.000052955 -0.000192217 47 1 0.000125677 0.000094779 0.000029373 48 1 0.000014977 -0.000157483 0.000282033 49 6 -0.000184182 0.001154232 -0.000309904 50 6 0.000077818 0.000846526 0.000144496 51 1 0.000573011 -0.000685878 -0.000347936 52 1 -0.000373392 0.000052307 -0.000198415 53 1 -0.000200191 0.000011403 0.000409246 54 6 -0.000089127 -0.001392464 0.000371752 55 1 -0.000118923 -0.000074562 0.000018492 56 6 0.000230238 -0.000087757 0.000435364 57 1 0.000029746 0.000160929 -0.000310519 58 1 0.000042917 -0.000170774 0.000032020 59 17 -0.000062069 0.000248720 -0.000279759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446324 RMS 0.000265183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt427 Step number 1 out of a maximum of 20 Point Number: 427 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13689 NET REACTION COORDINATE UP TO THIS POINT = 60.96169 # OF POINTS ALONG THE PATH = 427 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.687636 0.035531 -0.322713 2 6 0 -2.433881 0.969084 -0.459166 3 6 0 -1.190355 0.524545 0.348224 4 6 0 -0.828955 -0.922621 -0.013298 5 6 0 -2.028204 -1.854028 0.202279 6 6 0 -3.232822 -1.407380 -0.611514 7 1 0 -2.144825 0.850331 -1.514554 8 1 0 -0.541557 -0.972675 -1.069567 9 1 0 0.026156 -1.263294 0.577520 10 1 0 -1.726336 -2.861984 -0.099349 11 1 0 -2.278910 -1.927088 1.265310 12 1 0 -2.981255 -1.484097 -1.678394 13 6 0 -4.708925 0.419152 -1.406397 14 1 0 -4.246271 0.483398 -2.396837 15 1 0 -5.484130 -0.350202 -1.452606 16 1 0 -5.209013 1.368661 -1.196402 17 6 0 -4.404042 0.116778 1.031862 18 1 0 -4.713681 1.138000 1.272732 19 1 0 -5.308565 -0.494954 0.981911 20 1 0 -3.812131 -0.260395 1.865857 21 6 0 -1.280693 0.687618 1.865519 22 1 0 -0.288344 0.664873 2.322670 23 1 0 -1.776090 1.607669 2.182098 24 1 0 -1.833799 -0.141038 2.303853 25 6 0 -2.739367 2.443634 -0.254642 26 1 0 -3.561306 2.780257 -0.889811 27 1 0 -3.019724 2.667796 0.776868 28 6 0 -1.497362 3.317779 -0.659095 29 1 0 -1.345255 3.196671 -1.735119 30 1 0 -1.687416 4.366795 -0.425290 31 6 0 0.101447 1.456977 -0.249555 32 1 0 -0.008062 1.288415 -1.324468 33 6 0 -0.370201 2.769324 0.098600 34 6 0 0.127683 3.510605 1.265855 35 1 0 -0.655249 4.113465 1.732892 36 1 0 0.649054 2.896541 1.998533 37 1 0 0.860783 4.232164 0.864722 38 6 0 1.495232 1.036839 0.240900 39 1 0 1.431871 0.448246 1.160647 40 7 0 -6.402089 -3.197888 -0.260644 41 1 0 -7.039049 -3.077682 -1.040543 42 1 0 -6.043545 -4.144526 -0.324168 43 1 0 -6.964219 -3.157056 0.582526 44 1 0 -4.086384 -2.073883 -0.444062 45 1 0 2.072954 1.929953 0.498395 46 6 0 2.291966 0.238862 -0.805391 47 1 0 1.793325 -0.712495 -1.006140 48 1 0 2.305591 0.797167 -1.749887 49 6 0 3.713100 -0.014520 -0.351249 50 6 0 4.685795 1.094373 -0.631902 51 1 0 4.309393 2.057205 -0.272201 52 1 0 5.663865 0.938671 -0.179451 53 1 0 4.832495 1.198552 -1.712279 54 6 0 4.008318 -1.176978 0.251610 55 1 0 3.218179 -1.919087 0.355349 56 6 0 5.325515 -1.601108 0.796913 57 1 0 5.239824 -1.913860 1.838436 58 1 0 6.092658 -0.833791 0.723825 59 17 0 5.949521 -3.044983 -0.091713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558649 0.1069094 0.0880595 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1058774172 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000006 -0.000011 0.000180 Rot= 1.000000 0.000036 0.000019 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98366125 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18624057D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027366 -0.000152809 -0.000147560 2 6 -0.000143772 0.000154803 0.000023130 3 6 0.000062937 -0.000073441 0.000110284 4 6 0.000045588 0.000069097 0.000089338 5 6 -0.000015525 -0.000013080 0.000068227 6 6 0.000057513 0.000092020 0.000014878 7 1 -0.000033289 -0.000022821 0.000010085 8 1 0.000015048 -0.000030685 -0.000066260 9 1 -0.000039089 -0.000016614 -0.000008821 10 1 -0.000010227 -0.000064623 -0.000019818 11 1 0.000014313 0.000001925 0.000043772 12 1 -0.000044200 -0.000015045 -0.000072216 13 6 -0.000002379 -0.000126371 0.000014650 14 1 0.000008029 -0.000024090 -0.000027020 15 1 0.000088255 0.000128348 0.000026023 16 1 -0.000014726 0.000009541 0.000031165 17 6 -0.000089073 -0.000056004 -0.000131204 18 1 -0.000047975 0.000023387 0.000030343 19 1 0.000105466 0.000087953 -0.000009698 20 1 0.000060875 -0.000015156 0.000101337 21 6 -0.000040170 0.000061534 -0.000017942 22 1 -0.000010177 -0.000017132 -0.000003460 23 1 -0.000001616 -0.000016657 0.000001739 24 1 -0.000024739 -0.000023305 0.000004874 25 6 -0.000073723 0.000038584 -0.001068865 26 1 0.000360163 -0.000176377 0.000478176 27 1 -0.000283579 0.000112611 0.000498255 28 6 0.000067100 0.000153114 -0.000249368 29 1 -0.000077941 0.000003849 0.000127739 30 1 -0.000007937 -0.000031806 -0.000010094 31 6 0.000095460 0.000159653 -0.000016916 32 1 0.000023077 -0.000009491 0.000009527 33 6 0.000002080 -0.000186549 0.000011347 34 6 0.000000203 0.000179788 0.000133492 35 1 0.000120149 0.000029885 -0.000115097 36 1 -0.000049978 0.000091239 -0.000092064 37 1 -0.000082355 -0.000178766 0.000052795 38 6 -0.000035150 -0.000190484 0.000058596 39 1 0.000066128 0.000098821 -0.000138053 40 7 0.000036732 0.000078169 0.000144119 41 1 -0.000056029 0.000078681 -0.000139270 42 1 0.000034896 -0.000105694 0.000030789 43 1 -0.000011347 -0.000030884 0.000034945 44 1 -0.000057092 -0.000110060 -0.000018324 45 1 -0.000031282 0.000047349 0.000017817 46 6 0.000003988 -0.000014255 0.000271878 47 1 0.000061076 0.000009040 0.000011351 48 1 0.000005598 0.000100213 -0.000111007 49 6 -0.000037390 -0.000847345 0.000394226 50 6 0.000061312 -0.000556944 0.000202820 51 1 -0.000183428 0.000650783 0.000297860 52 1 0.000181990 -0.000072577 -0.000067317 53 1 0.000008341 0.000000985 -0.000322648 54 6 -0.000057211 0.000796465 -0.000140598 55 1 0.000049239 0.000048576 -0.000033522 56 6 -0.000121740 -0.000134477 -0.000219456 57 1 -0.000013384 -0.000124156 0.000148699 58 1 0.000037394 0.000044631 -0.000037099 59 17 0.000050936 0.000086656 -0.000210582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068865 RMS 0.000176582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt428 Step number 1 out of a maximum of 20 Point Number: 428 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13379 NET REACTION COORDINATE UP TO THIS POINT = 61.09547 # OF POINTS ALONG THE PATH = 428 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.687317 0.034171 -0.323931 2 6 0 -2.433913 0.968635 -0.459596 3 6 0 -1.190200 0.524616 0.348547 4 6 0 -0.828474 -0.922549 -0.012223 5 6 0 -2.027891 -1.854210 0.203836 6 6 0 -3.232391 -1.408879 -0.611286 7 1 0 -2.144254 0.848357 -1.514615 8 1 0 -0.540380 -0.974036 -1.068473 9 1 0 0.025870 -1.263152 0.579357 10 1 0 -1.725756 -2.862865 -0.095875 11 1 0 -2.278590 -1.925376 1.267264 12 1 0 -2.981330 -1.487307 -1.678416 13 6 0 -4.707098 0.417331 -1.408200 14 1 0 -4.243226 0.480870 -2.398193 15 1 0 -5.481527 -0.351809 -1.454989 16 1 0 -5.208023 1.366490 -1.199020 17 6 0 -4.404266 0.117181 1.030067 18 1 0 -4.716087 1.138998 1.268305 19 1 0 -5.308070 -0.494621 0.980382 20 1 0 -3.812564 -0.256874 1.866427 21 6 0 -1.281385 0.688761 1.865438 22 1 0 -0.289404 0.665797 2.323279 23 1 0 -1.776427 1.609593 2.180314 24 1 0 -1.835819 -0.138888 2.304333 25 6 0 -2.739100 2.443312 -0.257344 26 1 0 -3.560885 2.778211 -0.889626 27 1 0 -3.023677 2.668219 0.775446 28 6 0 -1.497216 3.317732 -0.661137 29 1 0 -1.345837 3.195442 -1.736415 30 1 0 -1.688023 4.366616 -0.428253 31 6 0 0.102393 1.457926 -0.249060 32 1 0 -0.006090 1.287387 -1.323829 33 6 0 -0.370350 2.769483 0.097949 34 6 0 0.126201 3.512856 1.265077 35 1 0 -0.659281 4.112304 1.732543 36 1 0 0.650374 2.900702 1.996471 37 1 0 0.855170 4.237813 0.863841 38 6 0 1.495615 1.037372 0.242553 39 1 0 1.432342 0.450242 1.162249 40 7 0 -6.402699 -3.196798 -0.257053 41 1 0 -7.039077 -3.073542 -1.036936 42 1 0 -6.045032 -4.143986 -0.321545 43 1 0 -6.964619 -3.157079 0.586220 44 1 0 -4.085834 -2.076072 -0.442507 45 1 0 2.072616 1.931404 0.499791 46 6 0 2.292168 0.239396 -0.803147 47 1 0 1.793014 -0.711764 -1.004578 48 1 0 2.306522 0.799065 -1.747971 49 6 0 3.713183 -0.015765 -0.349947 50 6 0 4.686410 1.094840 -0.625415 51 1 0 4.322286 2.051920 -0.233291 52 1 0 5.671536 0.925028 -0.195084 53 1 0 4.814336 1.224964 -1.705198 54 6 0 4.008292 -1.176369 0.251377 55 1 0 3.218332 -1.919020 0.351592 56 6 0 5.323665 -1.604000 0.797032 57 1 0 5.234857 -1.922726 1.837797 58 1 0 6.091107 -0.835893 0.729529 59 17 0 5.949537 -3.044739 -0.095515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558190 0.1069199 0.0880597 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1004061764 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000064 0.000039 0.000220 Rot= 1.000000 0.000004 0.000016 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98366617 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18651625D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213934 0.000099450 0.000192016 2 6 0.000289704 -0.000139676 -0.000181067 3 6 -0.000206054 -0.000018276 -0.000021940 4 6 -0.000046120 -0.000082772 -0.000079301 5 6 0.000039171 0.000026121 0.000071838 6 6 -0.000019323 -0.000199636 0.000141313 7 1 0.000029246 0.000035836 -0.000045094 8 1 -0.000043790 0.000048840 0.000079550 9 1 0.000100377 -0.000021005 0.000057110 10 1 -0.000009906 0.000077593 -0.000007463 11 1 -0.000035075 -0.000007935 -0.000151671 12 1 0.000004770 0.000016908 0.000115886 13 6 0.000072428 0.000069184 -0.000219638 14 1 -0.000045079 0.000036544 0.000006224 15 1 -0.000253240 -0.000190026 -0.000003359 16 1 0.000016868 0.000083027 0.000003623 17 6 0.000033772 0.000392167 0.000286524 18 1 0.000138273 -0.000289188 -0.000050236 19 1 -0.000158116 -0.000223693 0.000049458 20 1 -0.000178193 0.000060790 -0.000283684 21 6 -0.000085805 0.000076171 0.000063693 22 1 0.000001415 -0.000020378 0.000026233 23 1 0.000016017 -0.000024269 0.000037093 24 1 0.000056991 0.000023223 -0.000049388 25 6 0.000045487 -0.000085498 0.001596635 26 1 -0.000597074 0.000309047 -0.000748826 27 1 0.000495931 -0.000180316 -0.000814100 28 6 -0.000175265 -0.000246224 0.000256523 29 1 0.000133284 0.000000591 -0.000306514 30 1 0.000024607 0.000072363 0.000038696 31 6 0.000055183 -0.000378435 -0.000096709 32 1 -0.000060964 0.000090359 0.000050402 33 6 -0.000010172 0.000412988 -0.000004320 34 6 -0.000467506 0.000047379 -0.000210681 35 1 0.000181245 -0.000038218 -0.000082989 36 1 0.000086619 -0.000078453 0.000227701 37 1 0.000094178 -0.000040255 -0.000080205 38 6 0.000054663 0.000564137 -0.000106520 39 1 -0.000041302 -0.000238333 0.000298094 40 7 0.000227355 -0.000123054 0.000225848 41 1 -0.000048880 -0.000034972 -0.000117006 42 1 -0.000084115 0.000126152 -0.000102667 43 1 -0.000090644 0.000048134 0.000059095 44 1 0.000140398 0.000169962 -0.000076183 45 1 -0.000042319 -0.000157485 -0.000063058 46 6 0.000090340 0.000152866 -0.000502467 47 1 0.000083680 0.000130498 0.000003362 48 1 -0.000037341 -0.000292313 0.000393450 49 6 0.000076484 0.001860427 -0.000599479 50 6 -0.000703341 0.000534670 0.000827831 51 1 0.000119671 -0.000291770 -0.000298324 52 1 0.000476068 -0.000287700 0.000056354 53 1 -0.000162194 -0.000077616 -0.000338690 54 6 -0.000023586 -0.001840326 0.000562752 55 1 -0.000068014 -0.000043640 0.000091324 56 6 0.000266566 -0.000152694 0.000645854 57 1 0.000081488 0.000291408 -0.000606432 58 1 -0.000049328 -0.000241742 0.000059909 59 17 -0.000003465 0.000189059 -0.000276382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860427 RMS 0.000325746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt429 Step number 1 out of a maximum of 20 Point Number: 429 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14539 NET REACTION COORDINATE UP TO THIS POINT = 61.24086 # OF POINTS ALONG THE PATH = 429 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.686865 0.034720 -0.323518 2 6 0 -2.433306 0.968667 -0.459704 3 6 0 -1.190616 0.524918 0.348905 4 6 0 -0.828375 -0.922437 -0.011297 5 6 0 -2.027340 -1.854288 0.204322 6 6 0 -3.231494 -1.408630 -0.610256 7 1 0 -2.143912 0.848628 -1.514822 8 1 0 -0.540533 -0.973150 -1.067385 9 1 0 0.026775 -1.262186 0.580435 10 1 0 -1.725109 -2.862195 -0.096885 11 1 0 -2.278944 -1.927054 1.266923 12 1 0 -2.979901 -1.486571 -1.677077 13 6 0 -4.707430 0.416610 -1.408911 14 1 0 -4.243682 0.479698 -2.399020 15 1 0 -5.481895 -0.353296 -1.454903 16 1 0 -5.208900 1.366273 -1.201217 17 6 0 -4.405116 0.117637 1.030293 18 1 0 -4.715778 1.138404 1.269411 19 1 0 -5.308713 -0.496746 0.980461 20 1 0 -3.813576 -0.257442 1.865240 21 6 0 -1.281193 0.689008 1.865874 22 1 0 -0.288919 0.665269 2.322954 23 1 0 -1.775031 1.609671 2.182083 24 1 0 -1.835696 -0.138642 2.304186 25 6 0 -2.739583 2.443332 -0.256813 26 1 0 -3.561413 2.779381 -0.892895 27 1 0 -3.018960 2.667735 0.774026 28 6 0 -1.497561 3.317410 -0.661484 29 1 0 -1.344279 3.196195 -1.737717 30 1 0 -1.687656 4.366526 -0.427776 31 6 0 0.101896 1.457139 -0.249649 32 1 0 -0.006825 1.287745 -1.324326 33 6 0 -0.370338 2.769813 0.097026 34 6 0 0.125817 3.512285 1.264030 35 1 0 -0.660732 4.107970 1.734035 36 1 0 0.653077 2.900896 1.994644 37 1 0 0.851856 4.240934 0.862952 38 6 0 1.495693 1.038869 0.242069 39 1 0 1.433033 0.451066 1.162939 40 7 0 -6.402523 -3.196641 -0.257300 41 1 0 -7.040555 -3.072735 -1.037158 42 1 0 -6.049030 -4.144994 -0.323113 43 1 0 -6.964377 -3.154710 0.586495 44 1 0 -4.084561 -2.075314 -0.442793 45 1 0 2.072708 1.932517 0.497709 46 6 0 2.292158 0.240101 -0.803800 47 1 0 1.792752 -0.710923 -1.003959 48 1 0 2.305295 0.797075 -1.748409 49 6 0 3.713203 -0.014091 -0.349333 50 6 0 4.685754 1.095416 -0.623763 51 1 0 4.341333 2.045323 -0.198736 52 1 0 5.681638 0.906148 -0.225004 53 1 0 4.785598 1.253118 -1.704232 54 6 0 4.007450 -1.179651 0.249873 55 1 0 3.217420 -1.922014 0.349387 56 6 0 5.323461 -1.604766 0.796970 57 1 0 5.234485 -1.919991 1.836581 58 1 0 6.089826 -0.836856 0.729079 59 17 0 5.950241 -3.044917 -0.095262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558128 0.1069164 0.0880566 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0630830760 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000013 0.000008 -0.000049 Rot= 1.000000 -0.000021 -0.000005 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98366833 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18650545D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263619 -0.000104394 -0.000098587 2 6 -0.000327183 0.000060896 -0.000090020 3 6 0.000269594 -0.000044851 -0.000042569 4 6 0.000128162 0.000039955 0.000203175 5 6 0.000053680 0.000039585 -0.000038057 6 6 0.000050549 0.000278350 -0.000153367 7 1 0.000026883 0.000015496 0.000006686 8 1 0.000025175 -0.000045080 -0.000068182 9 1 -0.000152179 0.000027666 -0.000102113 10 1 0.000025157 -0.000100039 -0.000008465 11 1 0.000030930 0.000010601 0.000205406 12 1 0.000008897 0.000013036 -0.000051717 13 6 0.000073608 0.000042364 0.000027757 14 1 -0.000013355 -0.000026263 0.000023435 15 1 0.000019843 0.000060884 0.000020179 16 1 0.000133346 -0.000165849 0.000050570 17 6 -0.000234014 -0.000710085 -0.000367563 18 1 -0.000215751 0.000300431 0.000042335 19 1 0.000430770 0.000452034 0.000005432 20 1 0.000158956 -0.000068389 0.000220213 21 6 0.000027732 -0.000001314 -0.000070503 22 1 0.000019818 -0.000051992 0.000038013 23 1 -0.000122125 0.000146972 0.000030838 24 1 -0.000021814 -0.000060585 0.000051454 25 6 0.000152018 -0.000068208 -0.001678467 26 1 0.000455829 -0.000259302 0.000654913 27 1 -0.000539732 0.000270698 0.000970906 28 6 0.000201319 0.000161744 -0.000396844 29 1 -0.000174899 0.000019300 0.000367248 30 1 -0.000030555 -0.000066512 -0.000070638 31 6 0.000005874 0.000454546 0.000279644 32 1 -0.000022589 -0.000084201 -0.000077793 33 6 -0.000083114 -0.000388141 -0.000118017 34 6 0.000097727 0.000182428 0.000251746 35 1 0.000058320 0.000138034 -0.000075248 36 1 -0.000059241 0.000073530 -0.000098650 37 1 -0.000093761 -0.000211800 0.000033638 38 6 -0.000183097 -0.000550617 0.000080051 39 1 0.000045517 0.000269998 -0.000392518 40 7 -0.000774774 0.000241455 -0.000370800 41 1 0.000503283 0.000016699 0.000568319 42 1 0.000089329 -0.000157009 0.000101311 43 1 0.000187483 -0.000076390 -0.000231232 44 1 -0.000230481 -0.000168003 0.000060686 45 1 0.000039062 0.000215211 0.000076420 46 6 0.000020296 -0.000167947 0.000751066 47 1 0.000089890 -0.000070116 0.000070946 48 1 0.000077884 0.000338124 -0.000356913 49 6 -0.000162424 -0.001914762 0.000162824 50 6 0.000565437 0.000679549 0.000202700 51 1 0.000006307 -0.000060576 -0.000073394 52 1 -0.000094542 -0.000006650 -0.000210200 53 1 -0.000205153 -0.000403458 0.000542563 54 6 0.000015497 0.001783621 -0.000581583 55 1 -0.000097695 -0.000045821 -0.000001888 56 6 -0.000369314 -0.000146458 -0.000749950 57 1 0.000012390 -0.000375652 0.000679549 58 1 0.000271520 0.000261633 -0.000048594 59 17 0.000093328 0.000005622 -0.000156150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914762 RMS 0.000345434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt430 Step number 1 out of a maximum of 20 Point Number: 430 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13728 NET REACTION COORDINATE UP TO THIS POINT = 61.37814 # OF POINTS ALONG THE PATH = 430 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.686880 0.034019 -0.324230 2 6 0 -2.433390 0.967897 -0.460866 3 6 0 -1.189828 0.524970 0.348823 4 6 0 -0.827660 -0.922560 -0.010207 5 6 0 -2.027081 -1.853942 0.205199 6 6 0 -3.231252 -1.408954 -0.610422 7 1 0 -2.142518 0.847428 -1.515603 8 1 0 -0.538807 -0.974588 -1.066106 9 1 0 0.026232 -1.262546 0.582309 10 1 0 -1.724571 -2.862369 -0.094829 11 1 0 -2.278413 -1.925538 1.268366 12 1 0 -2.978980 -1.487112 -1.677022 13 6 0 -4.706343 0.416068 -1.409596 14 1 0 -4.242408 0.478882 -2.399487 15 1 0 -5.480631 -0.354064 -1.455601 16 1 0 -5.207074 1.364890 -1.200954 17 6 0 -4.404808 0.117016 1.029126 18 1 0 -4.717526 1.138827 1.266652 19 1 0 -5.308086 -0.494525 0.979472 20 1 0 -3.813313 -0.256331 1.865615 21 6 0 -1.281864 0.690671 1.865818 22 1 0 -0.289942 0.665444 2.324592 23 1 0 -1.774989 1.613045 2.180035 24 1 0 -1.838361 -0.135660 2.305276 25 6 0 -2.739270 2.442683 -0.259520 26 1 0 -3.561086 2.776743 -0.892905 27 1 0 -3.024846 2.668984 0.773072 28 6 0 -1.497652 3.317522 -0.662729 29 1 0 -1.345576 3.195940 -1.738033 30 1 0 -1.688924 4.366315 -0.429630 31 6 0 0.101866 1.457993 -0.249168 32 1 0 -0.007052 1.286985 -1.323696 33 6 0 -0.370957 2.769850 0.096858 34 6 0 0.124980 3.514112 1.263760 35 1 0 -0.663257 4.106574 1.735709 36 1 0 0.655650 2.904004 1.992683 37 1 0 0.846700 4.246379 0.862219 38 6 0 1.495257 1.038904 0.242740 39 1 0 1.432557 0.453799 1.163700 40 7 0 -6.403221 -3.196244 -0.255148 41 1 0 -7.035726 -3.066960 -1.035636 42 1 0 -6.049262 -4.144757 -0.321906 43 1 0 -6.965566 -3.157332 0.587278 44 1 0 -4.084918 -2.075552 -0.441832 45 1 0 2.071692 1.933867 0.497614 46 6 0 2.292349 0.239391 -0.800845 47 1 0 1.793716 -0.712200 -1.000316 48 1 0 2.306125 0.797494 -1.746702 49 6 0 3.713271 -0.016066 -0.348719 50 6 0 4.685792 1.095751 -0.619905 51 1 0 4.356506 2.038829 -0.165361 52 1 0 5.690287 0.890389 -0.250940 53 1 0 4.758882 1.273315 -1.697982 54 6 0 4.008241 -1.178081 0.250761 55 1 0 3.218141 -1.921775 0.348277 56 6 0 5.323120 -1.606522 0.797195 57 1 0 5.232610 -1.927888 1.837214 58 1 0 6.090991 -0.837436 0.734207 59 17 0 5.950193 -3.044782 -0.098032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558038 0.1069205 0.0880559 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1143858889 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000044 0.000028 0.000160 Rot= 1.000000 0.000000 0.000006 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98366758 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18657302D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271504 -0.000038836 -0.000124638 2 6 0.000282726 0.000079775 0.000229311 3 6 -0.000346029 0.000047629 0.000079028 4 6 -0.000049771 0.000079030 -0.000085056 5 6 -0.000034038 -0.000070721 0.000133679 6 6 -0.000014214 -0.000081533 0.000152881 7 1 -0.000081423 -0.000036234 0.000009613 8 1 -0.000001154 0.000023359 0.000009925 9 1 0.000115491 -0.000031417 0.000068090 10 1 -0.000032163 0.000040539 0.000018743 11 1 -0.000015875 -0.000003803 -0.000085734 12 1 -0.000036486 -0.000062864 -0.000060319 13 6 0.000013266 -0.000499012 -0.000056525 14 1 0.000000329 0.000030099 -0.000032742 15 1 -0.000030586 0.000121105 -0.000023278 16 1 -0.000183232 0.000323954 0.000020655 17 6 0.000262780 0.000871258 0.000235339 18 1 0.000205313 -0.000317962 -0.000023141 19 1 -0.000425216 -0.000495110 -0.000023528 20 1 -0.000118375 0.000023462 -0.000136948 21 6 -0.000017416 -0.000020938 0.000174948 22 1 -0.000203533 0.000035526 -0.000112208 23 1 0.000071686 -0.000176010 -0.000034066 24 1 0.000119938 0.000167882 -0.000155669 25 6 -0.000181454 0.000061718 0.001569261 26 1 -0.000383945 0.000249884 -0.000598642 27 1 0.000546874 -0.000335265 -0.001018669 28 6 -0.000189515 -0.000105076 0.000252791 29 1 0.000137316 -0.000042941 -0.000280783 30 1 0.000016242 0.000059312 0.000023934 31 6 0.000071279 -0.000326979 -0.000052214 32 1 0.000020573 0.000056428 -0.000040938 33 6 0.000052007 0.000440915 0.000050739 34 6 -0.000268817 -0.000024201 0.000016427 35 1 0.000139858 -0.000008268 -0.000154942 36 1 -0.000034653 0.000057072 0.000019264 37 1 0.000013596 -0.000176352 -0.000067140 38 6 0.000167731 0.000654006 0.000036597 39 1 -0.000066634 -0.000243721 0.000359807 40 7 0.001264270 -0.000451869 0.000730640 41 1 -0.000773777 0.000073631 -0.000809174 42 1 -0.000069131 0.000239789 -0.000172775 43 1 -0.000416677 0.000162691 0.000308086 44 1 0.000104957 -0.000020807 -0.000093390 45 1 -0.000036117 -0.000128157 -0.000039753 46 6 -0.000082640 0.000159418 -0.000716907 47 1 -0.000050720 0.000026527 -0.000056598 48 1 -0.000044475 -0.000368389 0.000433650 49 6 0.000056861 0.001601847 -0.000162230 50 6 -0.000025938 0.000397547 0.000906102 51 1 0.000341251 -0.000778530 -0.000449285 52 1 -0.000366253 0.000192383 -0.000137976 53 1 0.000094433 0.000100203 -0.000243981 54 6 -0.000195465 -0.001805538 0.000355132 55 1 0.000215793 0.000225431 0.000063572 56 6 0.000454551 0.000123711 0.000758269 57 1 0.000068969 0.000340476 -0.000720403 58 1 -0.000395858 -0.000558370 0.000035596 59 17 0.000061989 0.000142291 -0.000282429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805538 RMS 0.000365351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt431 Step number 1 out of a maximum of 20 Point Number: 431 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13523 NET REACTION COORDINATE UP TO THIS POINT = 61.51337 # OF POINTS ALONG THE PATH = 431 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.686347 0.033268 -0.325333 2 6 0 -2.433448 0.968562 -0.460566 3 6 0 -1.190959 0.525790 0.348948 4 6 0 -0.827513 -0.921568 -0.009633 5 6 0 -2.026397 -1.853796 0.207784 6 6 0 -3.230358 -1.410385 -0.609077 7 1 0 -2.143301 0.847238 -1.515381 8 1 0 -0.539314 -0.974047 -1.065731 9 1 0 0.027501 -1.260138 0.582928 10 1 0 -1.724008 -2.862911 -0.090200 11 1 0 -2.277597 -1.923406 1.271223 12 1 0 -2.978548 -1.491452 -1.675963 13 6 0 -4.705950 0.413542 -1.411626 14 1 0 -4.241632 0.476171 -2.401535 15 1 0 -5.479962 -0.355977 -1.457863 16 1 0 -5.208229 1.363211 -1.204848 17 6 0 -4.404911 0.118629 1.027967 18 1 0 -4.716945 1.139606 1.264535 19 1 0 -5.307707 -0.497004 0.979099 20 1 0 -3.813224 -0.253897 1.864392 21 6 0 -1.282270 0.691162 1.865600 22 1 0 -0.290444 0.667157 2.322939 23 1 0 -1.775762 1.612292 2.180820 24 1 0 -1.837162 -0.135625 2.304050 25 6 0 -2.740235 2.443068 -0.259452 26 1 0 -3.561978 2.777941 -0.895650 27 1 0 -3.020618 2.667757 0.771179 28 6 0 -1.498477 3.317157 -0.664643 29 1 0 -1.345072 3.193709 -1.740322 30 1 0 -1.689693 4.366564 -0.433405 31 6 0 0.102061 1.458415 -0.248821 32 1 0 -0.005785 1.287233 -1.323539 33 6 0 -0.371550 2.770967 0.095597 34 6 0 0.122405 3.515336 1.262530 35 1 0 -0.667481 4.105576 1.734123 36 1 0 0.654410 2.906565 1.991255 37 1 0 0.842133 4.249548 0.860528 38 6 0 1.495264 1.040564 0.244967 39 1 0 1.431888 0.453903 1.166758 40 7 0 -6.401874 -3.195142 -0.253917 41 1 0 -7.039671 -3.065754 -1.034229 42 1 0 -6.053579 -4.145247 -0.322352 43 1 0 -6.963502 -3.151720 0.590204 44 1 0 -4.082987 -2.078359 -0.440845 45 1 0 2.071738 1.935055 0.499826 46 6 0 2.292312 0.240400 -0.799611 47 1 0 1.793847 -0.711257 -0.998527 48 1 0 2.305502 0.796206 -1.744581 49 6 0 3.713391 -0.014923 -0.346223 50 6 0 4.686095 1.096185 -0.614444 51 1 0 4.373040 2.032237 -0.136314 52 1 0 5.697477 0.877308 -0.271259 53 1 0 4.739000 1.295787 -1.692453 54 6 0 4.007890 -1.181774 0.249249 55 1 0 3.218623 -1.924227 0.346025 56 6 0 5.323198 -1.609296 0.796066 57 1 0 5.233144 -1.929536 1.834041 58 1 0 6.089587 -0.842214 0.733125 59 17 0 5.951051 -3.045329 -0.100378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557629 0.1069157 0.0880456 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0632395492 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000028 -0.000015 0.000026 Rot= 1.000000 0.000011 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98366184 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18598601D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167339 0.000047574 0.000181666 2 6 -0.000111194 -0.000347519 -0.000450189 3 6 0.000244781 0.000032187 -0.000004094 4 6 -0.000004610 -0.000166761 0.000139891 5 6 0.000117437 0.000042052 0.000008075 6 6 0.000037128 -0.000123060 -0.000093457 7 1 0.000074988 0.000090429 0.000005724 8 1 -0.000030927 0.000001878 0.000053468 9 1 -0.000131517 0.000037968 -0.000101452 10 1 0.000026996 0.000102137 0.000003330 11 1 -0.000032111 0.000010537 -0.000175142 12 1 0.000070686 0.000121247 0.000176598 13 6 0.000127128 0.000467791 -0.000078366 14 1 -0.000006191 -0.000016623 0.000050809 15 1 -0.000220793 -0.000247594 0.000036296 16 1 0.000217705 -0.000247756 -0.000002074 17 6 -0.000318446 -0.000888378 -0.000157861 18 1 -0.000203927 0.000276399 0.000031909 19 1 0.000403473 0.000458297 0.000054041 20 1 0.000029554 0.000007011 0.000022216 21 6 0.000017972 0.000143572 -0.000178388 22 1 0.000180149 -0.000028079 0.000133326 23 1 -0.000136970 0.000164785 0.000038095 24 1 -0.000158701 -0.000239581 0.000177675 25 6 0.000128019 -0.000116645 -0.001373880 26 1 0.000296478 -0.000180379 0.000479832 27 1 -0.000458657 0.000331015 0.000913019 28 6 0.000116685 -0.000006069 -0.000281436 29 1 -0.000092134 0.000034774 0.000198254 30 1 0.000028601 -0.000046580 0.000002676 31 6 -0.000100106 0.000244838 0.000022235 32 1 0.000033090 -0.000031292 0.000056552 33 6 -0.000071737 -0.000223259 -0.000039512 34 6 -0.000121084 0.000258399 -0.000018217 35 1 0.000104358 0.000111537 -0.000062262 36 1 0.000036884 -0.000013808 0.000108420 37 1 -0.000027121 -0.000195824 0.000049521 38 6 -0.000054553 -0.000425850 0.000143317 39 1 0.000041139 0.000349157 -0.000502761 40 7 -0.001294639 0.000405695 -0.000881278 41 1 0.000948204 -0.000093019 0.001189093 42 1 0.000064414 -0.000151999 0.000160145 43 1 0.000281377 -0.000141858 -0.000405637 44 1 -0.000052932 0.000177382 0.000082773 45 1 0.000007418 0.000052240 0.000014340 46 6 0.000054971 -0.000238875 0.000962638 47 1 -0.000094026 -0.000049938 0.000050870 48 1 0.000043758 0.000382575 -0.000497694 49 6 -0.000065083 -0.001166395 0.000339564 50 6 0.000868851 0.000552085 -0.000909580 51 1 0.000153509 -0.000391852 -0.000124575 52 1 -0.000740646 0.000296746 -0.000139137 53 1 0.000021728 -0.000319150 0.001330547 54 6 0.000343130 0.001445574 -0.000419430 55 1 -0.000479204 -0.000408756 0.000000629 56 6 -0.000671063 -0.000388122 -0.000600760 57 1 -0.000088912 -0.000236430 0.000724369 58 1 0.000632100 0.000781187 -0.000053139 59 17 0.000181911 -0.000295621 -0.000391590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445574 RMS 0.000380869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt432 Step number 1 out of a maximum of 20 Point Number: 432 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13323 NET REACTION COORDINATE UP TO THIS POINT = 61.64660 # OF POINTS ALONG THE PATH = 432 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.685688 0.032572 -0.325113 2 6 0 -2.432755 0.967024 -0.462158 3 6 0 -1.190232 0.526185 0.349613 4 6 0 -0.826612 -0.921453 -0.007258 5 6 0 -2.025258 -1.853133 0.209763 6 6 0 -3.228650 -1.410716 -0.607862 7 1 0 -2.140976 0.845785 -1.516482 8 1 0 -0.538112 -0.974460 -1.063113 9 1 0 0.027898 -1.259705 0.585358 10 1 0 -1.721755 -2.862035 -0.087019 11 1 0 -2.278017 -1.921898 1.272332 12 1 0 -2.974464 -1.490704 -1.673690 13 6 0 -4.704866 0.411159 -1.412767 14 1 0 -4.239959 0.472892 -2.402206 15 1 0 -5.478252 -0.360643 -1.458584 16 1 0 -5.207307 1.359914 -1.206769 17 6 0 -4.405953 0.117572 1.027243 18 1 0 -4.720131 1.139245 1.262073 19 1 0 -5.308148 -0.496457 0.977983 20 1 0 -3.814690 -0.253010 1.864764 21 6 0 -1.284421 0.693315 1.866338 22 1 0 -0.293280 0.670352 2.326758 23 1 0 -1.779348 1.614632 2.179647 24 1 0 -1.839991 -0.133645 2.305000 25 6 0 -2.740005 2.442017 -0.262712 26 1 0 -3.562078 2.775107 -0.896922 27 1 0 -3.024090 2.669508 0.769196 28 6 0 -1.498768 3.316419 -0.667691 29 1 0 -1.345106 3.191971 -1.742899 30 1 0 -1.690384 4.365937 -0.437714 31 6 0 0.101853 1.458769 -0.248704 32 1 0 -0.005336 1.285988 -1.323247 33 6 0 -0.372449 2.771083 0.094368 34 6 0 0.119899 3.517134 1.261264 35 1 0 -0.671517 4.106689 1.731829 36 1 0 0.652094 2.909280 1.991489 37 1 0 0.838944 4.252109 0.859872 38 6 0 1.494812 1.041499 0.246233 39 1 0 1.430477 0.457619 1.167863 40 7 0 -6.404910 -3.192055 -0.252346 41 1 0 -7.038432 -3.059886 -1.031492 42 1 0 -6.057729 -4.142556 -0.320651 43 1 0 -6.966061 -3.148189 0.591089 44 1 0 -4.082066 -2.076848 -0.439845 45 1 0 2.070483 1.936599 0.500733 46 6 0 2.292873 0.241036 -0.795883 47 1 0 1.793340 -0.710071 -0.996181 48 1 0 2.307687 0.799085 -1.741715 49 6 0 3.713626 -0.015544 -0.343079 50 6 0 4.686806 1.096520 -0.608485 51 1 0 4.381870 2.027743 -0.115789 52 1 0 5.700363 0.870430 -0.279245 53 1 0 4.727320 1.304675 -1.682274 54 6 0 4.007846 -1.182349 0.249571 55 1 0 3.217477 -1.927461 0.341131 56 6 0 5.322031 -1.612361 0.796575 57 1 0 5.228948 -1.939177 1.834308 58 1 0 6.089678 -0.841845 0.740582 59 17 0 5.953006 -3.045254 -0.105414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558472 0.1068904 0.0880314 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0698330252 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000136 0.000042 0.000214 Rot= 1.000000 0.000019 0.000019 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98367130 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18674907D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068370 -0.000087291 -0.000263660 2 6 -0.000039772 0.000260752 0.000314163 3 6 -0.000153133 0.000095811 0.000025798 4 6 -0.000014115 0.000106081 0.000003265 5 6 -0.000025369 -0.000061361 0.000025459 6 6 0.000110100 0.000188317 0.000006606 7 1 -0.000066784 -0.000083132 -0.000002538 8 1 0.000015983 -0.000015022 -0.000043114 9 1 0.000090755 -0.000039375 0.000090717 10 1 -0.000031034 -0.000062334 -0.000041135 11 1 0.000001516 -0.000047240 0.000204252 12 1 -0.000061350 -0.000041328 -0.000199411 13 6 -0.000071416 -0.000608647 0.000067035 14 1 0.000046601 0.000017397 -0.000065190 15 1 0.000223774 0.000374053 0.000045660 16 1 -0.000119717 0.000186657 0.000035412 17 6 0.000217329 0.000536759 -0.000040059 18 1 0.000099869 -0.000175652 0.000005499 19 1 -0.000186910 -0.000245319 -0.000047602 20 1 -0.000038227 -0.000018883 0.000045582 21 6 0.000167004 -0.000013691 0.000036713 22 1 -0.000145355 -0.000015571 -0.000132934 23 1 -0.000051107 0.000017825 -0.000038999 24 1 0.000037569 0.000036703 -0.000014738 25 6 -0.000040968 -0.000021352 0.000880714 26 1 -0.000253764 0.000137335 -0.000386528 27 1 0.000289116 -0.000235206 -0.000591329 28 6 0.000049270 -0.000066954 -0.000053084 29 1 0.000027798 0.000001864 0.000003309 30 1 0.000002228 0.000000635 0.000034516 31 6 0.000055221 -0.000074046 0.000019833 32 1 0.000023011 0.000029245 0.000056669 33 6 -0.000071840 0.000137114 -0.000045473 34 6 -0.000164859 -0.000012210 0.000266207 35 1 0.000233807 0.000004516 -0.000141513 36 1 -0.000161765 0.000192509 -0.000169147 37 1 0.000018153 -0.000164309 -0.000016537 38 6 -0.000029953 0.000439638 -0.000079340 39 1 -0.000015687 -0.000278281 0.000348229 40 7 0.000867431 -0.000082362 0.000771558 41 1 -0.000808669 0.000227494 -0.000876275 42 1 0.000077057 -0.000084229 0.000077744 43 1 -0.000134379 -0.000032023 0.000083993 44 1 -0.000126065 -0.000284485 0.000011633 45 1 0.000042243 0.000090686 -0.000016022 46 6 -0.000010369 0.000191999 -0.000615922 47 1 0.000048630 0.000076415 0.000025046 48 1 -0.000035907 -0.000351290 0.000412868 49 6 -0.000162916 0.000268952 0.000144684 50 6 0.000053025 -0.000012544 0.000706402 51 1 0.000150395 -0.000379641 -0.000267442 52 1 -0.000245706 0.000180271 0.000069567 53 1 0.000246305 0.000326783 -0.000496023 54 6 -0.000476751 -0.001086032 0.000004076 55 1 0.000550714 0.000568022 0.000044354 56 6 0.000615290 0.000244153 0.000456261 57 1 0.000084167 0.000211846 -0.000514724 58 1 -0.000641954 -0.000741958 -0.000005501 59 17 0.000009849 0.000271937 -0.000159585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086032 RMS 0.000271359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt433 Step number 1 out of a maximum of 20 Point Number: 433 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13117 NET REACTION COORDINATE UP TO THIS POINT = 61.77777 # OF POINTS ALONG THE PATH = 433 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.685257 0.030807 -0.327056 2 6 0 -2.432824 0.966695 -0.462296 3 6 0 -1.190619 0.526890 0.350276 4 6 0 -0.825630 -0.921016 -0.004795 5 6 0 -2.024224 -1.853315 0.212311 6 6 0 -3.227282 -1.412482 -0.607416 7 1 0 -2.140218 0.843697 -1.516317 8 1 0 -0.535590 -0.975815 -1.060245 9 1 0 0.028546 -1.257854 0.589896 10 1 0 -1.720013 -2.862771 -0.082380 11 1 0 -2.277235 -1.920366 1.275489 12 1 0 -2.973005 -1.494665 -1.673501 13 6 0 -4.702939 0.407852 -1.415761 14 1 0 -4.236568 0.469319 -2.404817 15 1 0 -5.475224 -0.363307 -1.462275 16 1 0 -5.206799 1.356424 -1.211158 17 6 0 -4.406554 0.118306 1.024599 18 1 0 -4.721967 1.139748 1.256805 19 1 0 -5.307921 -0.498052 0.975498 20 1 0 -3.816185 -0.249736 1.864044 21 6 0 -1.285229 0.696192 1.866455 22 1 0 -0.294774 0.674960 2.327070 23 1 0 -1.781771 1.617661 2.177382 24 1 0 -1.840339 -0.129986 2.306379 25 6 0 -2.740774 2.441400 -0.264518 26 1 0 -3.562347 2.773713 -0.901728 27 1 0 -3.024170 2.668650 0.766142 28 6 0 -1.499071 3.315725 -0.669823 29 1 0 -1.344951 3.190217 -1.744659 30 1 0 -1.691293 4.365379 -0.440991 31 6 0 0.102042 1.459446 -0.247164 32 1 0 -0.004227 1.285940 -1.321454 33 6 0 -0.373315 2.771881 0.093833 34 6 0 0.117259 3.519652 1.260391 35 1 0 -0.674331 4.110932 1.728038 36 1 0 0.647381 2.912887 1.992227 37 1 0 0.838219 4.252802 0.858807 38 6 0 1.494529 1.042768 0.248893 39 1 0 1.429844 0.456632 1.170449 40 7 0 -6.404913 -3.189230 -0.248514 41 1 0 -7.042444 -3.056542 -1.027360 42 1 0 -6.058815 -4.140303 -0.317055 43 1 0 -6.964987 -3.144367 0.596022 44 1 0 -4.080194 -2.080592 -0.438516 45 1 0 2.069337 1.938302 0.504710 46 6 0 2.293170 0.242884 -0.794442 47 1 0 1.793913 -0.707568 -0.995625 48 1 0 2.308413 0.800771 -1.738494 49 6 0 3.712995 -0.016130 -0.340806 50 6 0 4.687596 1.097218 -0.599379 51 1 0 4.379391 2.027868 -0.109512 52 1 0 5.697754 0.873263 -0.260671 53 1 0 4.738302 1.308504 -1.673893 54 6 0 4.006964 -1.185945 0.246782 55 1 0 3.217996 -1.929372 0.335810 56 6 0 5.320925 -1.616626 0.794686 57 1 0 5.226475 -1.945930 1.830034 58 1 0 6.086990 -0.848163 0.741286 59 17 0 5.953868 -3.044978 -0.109685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558485 0.1068934 0.0880276 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1045188548 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000015 0.000025 0.000189 Rot= 1.000000 0.000036 0.000023 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98369034 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18655299D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086544 0.000147268 0.000261099 2 6 0.000157293 -0.000246468 -0.000241806 3 6 -0.000018317 0.000005215 0.000015570 4 6 0.000034399 -0.000049688 0.000159272 5 6 0.000045585 0.000056443 0.000168817 6 6 -0.000064796 -0.000417292 0.000100709 7 1 -0.000012337 0.000072728 0.000036218 8 1 -0.000019383 0.000058782 0.000032513 9 1 -0.000121284 0.000015709 -0.000085104 10 1 -0.000043731 0.000047026 -0.000044714 11 1 -0.000042682 -0.000019511 -0.000168304 12 1 -0.000017102 0.000025018 0.000098032 13 6 0.000247967 0.000127285 -0.000240980 14 1 -0.000039483 0.000025834 0.000069469 15 1 -0.000293717 -0.000236312 0.000025729 16 1 0.000016297 0.000104733 0.000008520 17 6 -0.000109889 -0.000203960 -0.000039773 18 1 -0.000033701 0.000046203 0.000011622 19 1 0.000060780 0.000066158 0.000032880 20 1 0.000006932 -0.000008390 -0.000066694 21 6 -0.000254818 0.000183605 -0.000045857 22 1 0.000165038 0.000009773 0.000037174 23 1 0.000067652 -0.000066957 0.000004265 24 1 -0.000077673 -0.000167390 0.000065261 25 6 -0.000133254 0.000025853 -0.000472536 26 1 0.000212009 -0.000048841 0.000248315 27 1 -0.000120170 0.000097601 0.000140816 28 6 -0.000096810 -0.000047931 0.000050095 29 1 0.000052384 -0.000026578 -0.000087667 30 1 -0.000006052 0.000006173 0.000017414 31 6 -0.000099367 -0.000009921 -0.000032144 32 1 0.000017938 -0.000017430 -0.000097355 33 6 -0.000037642 0.000119265 0.000020796 34 6 -0.000168262 0.000146060 -0.000084643 35 1 0.000174458 0.000059219 -0.000073861 36 1 0.000005393 -0.000012106 0.000100873 37 1 -0.000033221 -0.000175225 0.000008201 38 6 0.000122032 -0.000094441 0.000260837 39 1 0.000042890 0.000203110 -0.000268959 40 7 -0.000571478 0.000231219 -0.000494769 41 1 0.000544510 -0.000142877 0.000601821 42 1 -0.000057137 0.000027865 0.000034695 43 1 0.000080570 -0.000097983 -0.000083231 44 1 0.000210593 0.000255179 -0.000076214 45 1 0.000037329 -0.000105138 -0.000037209 46 6 0.000015005 0.000007089 0.000556901 47 1 -0.000232696 -0.000184228 -0.000013804 48 1 0.000046335 0.000224929 -0.000413591 49 6 0.000365269 0.000417793 0.000042100 50 6 -0.000169833 -0.000021393 -0.000392421 51 1 -0.000219917 0.000019441 0.000038926 52 1 0.000218889 -0.000069827 0.000060779 53 1 0.000060186 -0.000194299 0.000528330 54 6 0.000576258 0.000513486 -0.000023152 55 1 -0.000563507 -0.000556823 0.000095985 56 6 -0.000693478 -0.000407712 -0.000212153 57 1 -0.000030246 -0.000020958 0.000397495 58 1 0.000501513 0.000667829 -0.000016548 59 17 0.000209933 -0.000364215 -0.000518042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693478 RMS 0.000214647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt434 Step number 1 out of a maximum of 20 Point Number: 434 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13778 NET REACTION COORDINATE UP TO THIS POINT = 61.91555 # OF POINTS ALONG THE PATH = 434 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684740 0.031061 -0.326681 2 6 0 -2.432178 0.966197 -0.463080 3 6 0 -1.190985 0.526991 0.350695 4 6 0 -0.825665 -0.920936 -0.003348 5 6 0 -2.024152 -1.853251 0.213661 6 6 0 -3.226897 -1.413106 -0.606156 7 1 0 -2.139373 0.843397 -1.516858 8 1 0 -0.535164 -0.975646 -1.058585 9 1 0 0.027533 -1.258130 0.591536 10 1 0 -1.720001 -2.862551 -0.081162 11 1 0 -2.278391 -1.920542 1.275949 12 1 0 -2.972368 -1.495821 -1.671980 13 6 0 -4.702379 0.406928 -1.417089 14 1 0 -4.235414 0.467708 -2.405712 15 1 0 -5.474379 -0.366399 -1.463507 16 1 0 -5.207583 1.355572 -1.214347 17 6 0 -4.407089 0.118389 1.024316 18 1 0 -4.723727 1.139989 1.255338 19 1 0 -5.307857 -0.498604 0.975124 20 1 0 -3.816411 -0.248706 1.863641 21 6 0 -1.286133 0.696442 1.866823 22 1 0 -0.295162 0.675740 2.327204 23 1 0 -1.782006 1.617349 2.178560 24 1 0 -1.840899 -0.130479 2.306291 25 6 0 -2.740751 2.441141 -0.265796 26 1 0 -3.562111 2.773433 -0.900970 27 1 0 -3.025102 2.668778 0.765355 28 6 0 -1.499317 3.315658 -0.670540 29 1 0 -1.343797 3.189637 -1.745674 30 1 0 -1.691777 4.365343 -0.441933 31 6 0 0.102069 1.459423 -0.247421 32 1 0 -0.003502 1.285065 -1.322116 33 6 0 -0.373297 2.772204 0.093307 34 6 0 0.117224 3.520011 1.259623 35 1 0 -0.672918 4.115368 1.724560 36 1 0 0.643347 2.912522 1.994667 37 1 0 0.842395 4.249010 0.858622 38 6 0 1.494698 1.042465 0.249192 39 1 0 1.430103 0.456653 1.169505 40 7 0 -6.405852 -3.188311 -0.247572 41 1 0 -7.041906 -3.057917 -1.025013 42 1 0 -6.059035 -4.138842 -0.314942 43 1 0 -6.965230 -3.143133 0.597417 44 1 0 -4.079358 -2.079699 -0.438589 45 1 0 2.069851 1.937061 0.506066 46 6 0 2.293695 0.244030 -0.794124 47 1 0 1.792804 -0.705851 -0.998965 48 1 0 2.311641 0.805488 -1.738389 49 6 0 3.713523 -0.014676 -0.338925 50 6 0 4.687021 1.098128 -0.596091 51 1 0 4.356188 2.036357 -0.135318 52 1 0 5.688078 0.891403 -0.221829 53 1 0 4.768315 1.285512 -1.670691 54 6 0 4.006433 -1.186098 0.246649 55 1 0 3.215575 -1.933320 0.330068 56 6 0 5.319109 -1.618308 0.795098 57 1 0 5.222608 -1.950964 1.830524 58 1 0 6.086213 -0.846381 0.745869 59 17 0 5.954958 -3.045402 -0.112307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558136 0.1068885 0.0880223 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0235846911 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000036 -0.000018 0.000099 Rot= 1.000000 0.000024 0.000018 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98369526 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18792117D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204733 -0.000204207 -0.000364055 2 6 -0.000207318 0.000104772 0.000111974 3 6 0.000180957 0.000099309 -0.000031233 4 6 -0.000214447 -0.000012823 0.000009801 5 6 -0.000023680 -0.000020126 -0.000119863 6 6 0.000406297 0.000497594 -0.000262875 7 1 -0.000003251 -0.000044249 -0.000038512 8 1 -0.000028929 -0.000022794 -0.000019696 9 1 0.000194907 0.000002732 0.000103240 10 1 0.000022374 -0.000038527 -0.000029822 11 1 0.000019125 -0.000020656 0.000227259 12 1 0.000035180 0.000082753 -0.000023979 13 6 -0.000224291 -0.000447144 0.000081702 14 1 0.000036157 0.000014507 -0.000014957 15 1 0.000263457 0.000435352 0.000066501 16 1 0.000116403 -0.000115561 0.000053782 17 6 -0.000062903 0.000188138 -0.000183669 18 1 0.000035511 -0.000112612 0.000065493 19 1 0.000024417 0.000000179 -0.000008430 20 1 0.000025076 -0.000010516 0.000115246 21 6 0.000144143 -0.000122608 -0.000016443 22 1 -0.000039949 -0.000081109 -0.000033485 23 1 -0.000181268 0.000227273 0.000012258 24 1 0.000019648 -0.000030942 0.000061264 25 6 0.000324927 -0.000152743 0.000637698 26 1 -0.000381624 0.000136139 -0.000449881 27 1 0.000140202 -0.000077237 -0.000251261 28 6 0.000126735 -0.000104330 -0.000294918 29 1 -0.000082828 0.000066821 0.000227207 30 1 0.000006434 -0.000009276 -0.000017601 31 6 0.000042898 0.000042197 -0.000070433 32 1 -0.000023331 0.000068717 0.000221488 33 6 -0.000111764 -0.000162725 -0.000054958 34 6 -0.000086493 -0.000026737 0.000363451 35 1 0.000184163 0.000043227 -0.000113230 36 1 -0.000135954 0.000149633 -0.000233627 37 1 0.000059780 -0.000078499 -0.000033736 38 6 -0.000131636 0.000298219 -0.000269487 39 1 -0.000084416 -0.000298444 0.000364803 40 7 0.000567038 0.000062979 0.001030272 41 1 -0.000768129 0.000230487 -0.000889241 42 1 0.000136241 -0.000232103 0.000060258 43 1 0.000059865 -0.000041095 -0.000144607 44 1 -0.000458636 -0.000352728 0.000214195 45 1 0.000046902 0.000181577 -0.000001733 46 6 0.000138834 0.000331814 -0.000863483 47 1 0.000248547 0.000275081 0.000115012 48 1 -0.000090550 -0.000444800 0.000606453 49 6 -0.000423416 -0.000832362 0.000079367 50 6 -0.000087017 0.000563590 0.001581058 51 1 0.000027559 -0.000091198 -0.000261594 52 1 0.000347940 -0.000157922 0.000059190 53 1 -0.000035847 0.000093158 -0.001032843 54 6 -0.001109987 -0.000903026 -0.000261298 55 1 0.001077937 0.001162737 0.000073079 56 6 0.000781867 0.000373970 0.000490101 57 1 0.000120191 0.000169962 -0.000421242 58 1 -0.000760707 -0.000921933 -0.000006056 59 17 0.000001391 0.000268113 -0.000213902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581058 RMS 0.000345233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt435 Step number 1 out of a maximum of 20 Point Number: 435 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14466 NET REACTION COORDINATE UP TO THIS POINT = 62.06021 # OF POINTS ALONG THE PATH = 435 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.685213 0.030447 -0.327521 2 6 0 -2.432611 0.965786 -0.462671 3 6 0 -1.190185 0.526853 0.350975 4 6 0 -0.825982 -0.921285 -0.003194 5 6 0 -2.024409 -1.853645 0.212404 6 6 0 -3.226645 -1.412468 -0.607696 7 1 0 -2.139375 0.842697 -1.516486 8 1 0 -0.535686 -0.975651 -1.058449 9 1 0 0.028513 -1.257669 0.591609 10 1 0 -1.719806 -2.862420 -0.083998 11 1 0 -2.278471 -1.922513 1.275006 12 1 0 -2.971769 -1.493766 -1.673284 13 6 0 -4.702130 0.407621 -1.416689 14 1 0 -4.235399 0.469826 -2.405441 15 1 0 -5.473974 -0.363772 -1.463486 16 1 0 -5.205660 1.355277 -1.211292 17 6 0 -4.407754 0.117604 1.023542 18 1 0 -4.723453 1.138902 1.255695 19 1 0 -5.308700 -0.498601 0.974264 20 1 0 -3.817178 -0.249469 1.863453 21 6 0 -1.284980 0.696899 1.867187 22 1 0 -0.293735 0.673827 2.327144 23 1 0 -1.779510 1.619938 2.177511 24 1 0 -1.841411 -0.128420 2.308382 25 6 0 -2.740898 2.440836 -0.266192 26 1 0 -3.561812 2.772568 -0.904983 27 1 0 -3.026255 2.669652 0.764274 28 6 0 -1.499272 3.315451 -0.670380 29 1 0 -1.345029 3.191065 -1.744944 30 1 0 -1.691860 4.364841 -0.440630 31 6 0 0.101651 1.459462 -0.247225 32 1 0 -0.005074 1.286295 -1.321149 33 6 0 -0.373726 2.771749 0.093766 34 6 0 0.118116 3.520118 1.259661 35 1 0 -0.669527 4.118667 1.724228 36 1 0 0.642333 2.911206 1.993918 37 1 0 0.846592 4.246229 0.858134 38 6 0 1.494404 1.042658 0.248592 39 1 0 1.429448 0.454152 1.168693 40 7 0 -6.405840 -3.187963 -0.245540 41 1 0 -7.045448 -3.059422 -1.023168 42 1 0 -6.055128 -4.137835 -0.312943 43 1 0 -6.964561 -3.145499 0.599555 44 1 0 -4.080345 -2.079840 -0.437939 45 1 0 2.069124 1.937572 0.506982 46 6 0 2.294321 0.245207 -0.795818 47 1 0 1.794447 -0.703979 -1.000467 48 1 0 2.311805 0.805211 -1.738323 49 6 0 3.712555 -0.016648 -0.339211 50 6 0 4.687295 1.098449 -0.593356 51 1 0 4.335695 2.044894 -0.164958 52 1 0 5.679973 0.907254 -0.185517 53 1 0 4.798745 1.263502 -1.672364 54 6 0 4.005680 -1.186552 0.247325 55 1 0 3.217488 -1.928609 0.336014 56 6 0 5.319615 -1.618198 0.794946 57 1 0 5.225345 -1.949038 1.829734 58 1 0 6.084815 -0.849142 0.741721 59 17 0 5.954672 -3.045011 -0.112743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558440 0.1068914 0.0880253 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0603434651 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000074 0.000048 0.000041 Rot= 1.000000 0.000021 0.000002 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98369655 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18733226D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204022 0.000161499 0.000256933 2 6 0.000223016 0.000116844 0.000047926 3 6 -0.000458485 -0.000014113 -0.000031365 4 6 0.000390785 0.000065657 0.000144931 5 6 0.000095034 -0.000004382 0.000162641 6 6 -0.000523067 -0.000456330 0.000367585 7 1 -0.000014497 0.000005260 0.000039103 8 1 0.000051060 -0.000006287 -0.000067621 9 1 -0.000238121 -0.000037472 -0.000140773 10 1 -0.000023449 -0.000013831 0.000009491 11 1 -0.000020394 0.000013773 -0.000022973 12 1 -0.000047953 -0.000114644 -0.000136990 13 6 0.000453733 -0.000251080 -0.000232270 14 1 -0.000024090 0.000013176 0.000024826 15 1 -0.000379219 -0.000279585 -0.000029906 16 1 -0.000261245 0.000541829 0.000039903 17 6 0.000325366 0.000028682 0.000098293 18 1 -0.000050010 0.000112326 -0.000015543 19 1 -0.000115888 -0.000133187 -0.000007100 20 1 -0.000074613 -0.000046970 -0.000124231 21 6 -0.000142804 0.000092070 0.000108878 22 1 -0.000129896 0.000055610 -0.000015954 23 1 0.000120839 -0.000223416 0.000003822 24 1 0.000064749 0.000095969 -0.000148584 25 6 -0.000436096 0.000105443 -0.000153969 26 1 0.000331083 -0.000099287 0.000342682 27 1 0.000009529 -0.000087286 -0.000227283 28 6 -0.000082424 0.000084648 0.000382993 29 1 0.000148924 -0.000102729 -0.000318777 30 1 -0.000013896 0.000010360 -0.000023520 31 6 0.000088694 -0.000139083 0.000263346 32 1 0.000021083 -0.000101933 -0.000325097 33 6 -0.000019319 0.000460275 0.000004412 34 6 -0.000000091 0.000069185 -0.000233196 35 1 0.000058731 0.000039348 -0.000104655 36 1 0.000051227 -0.000018011 0.000182531 37 1 -0.000149845 -0.000265232 0.000006601 38 6 0.000155807 -0.000169427 0.000270677 39 1 0.000043876 0.000251273 -0.000314057 40 7 -0.000205591 -0.000165211 -0.000562313 41 1 0.000492658 -0.000157577 0.000460946 42 1 -0.000163732 0.000336409 -0.000062270 43 1 -0.000124273 0.000005039 0.000225736 44 1 0.000423560 0.000251943 -0.000286300 45 1 -0.000035628 -0.000103602 -0.000011609 46 6 -0.000096429 -0.000230795 0.000666238 47 1 -0.000301250 -0.000314145 -0.000066592 48 1 0.000134707 0.000362646 -0.000524440 49 6 0.000633014 0.001466673 -0.000150062 50 6 0.000313163 0.000189397 -0.000191567 51 1 0.000205380 -0.000497175 -0.000233176 52 1 -0.000628755 0.000131116 -0.000345031 53 1 -0.000241132 -0.000319379 0.001016405 54 6 0.001328249 0.000559479 0.000200166 55 1 -0.001331529 -0.001289157 0.000080461 56 6 -0.000673031 -0.000496090 -0.000428430 57 1 0.000004983 -0.000149039 0.000387015 58 1 0.000654250 0.000641455 0.000012254 59 17 -0.000020767 0.000019072 -0.000271142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466673 RMS 0.000329676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt436 Step number 1 out of a maximum of 20 Point Number: 436 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13696 NET REACTION COORDINATE UP TO THIS POINT = 62.19717 # OF POINTS ALONG THE PATH = 436 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684807 0.030682 -0.327491 2 6 0 -2.432509 0.966385 -0.463436 3 6 0 -1.191790 0.527358 0.350644 4 6 0 -0.825447 -0.920613 -0.002800 5 6 0 -2.023942 -1.853447 0.214261 6 6 0 -3.227027 -1.413648 -0.606075 7 1 0 -2.139123 0.842514 -1.516930 8 1 0 -0.535032 -0.975887 -1.058278 9 1 0 0.027746 -1.257605 0.592168 10 1 0 -1.719744 -2.862709 -0.081156 11 1 0 -2.277635 -1.921122 1.277118 12 1 0 -2.972605 -1.496878 -1.672187 13 6 0 -4.702103 0.406289 -1.418036 14 1 0 -4.235146 0.468516 -2.406581 15 1 0 -5.473944 -0.366388 -1.465042 16 1 0 -5.208474 1.355280 -1.214806 17 6 0 -4.406829 0.118586 1.023313 18 1 0 -4.723373 1.139980 1.255201 19 1 0 -5.307711 -0.498804 0.973940 20 1 0 -3.816882 -0.249508 1.862372 21 6 0 -1.286531 0.697129 1.866783 22 1 0 -0.295108 0.675062 2.326218 23 1 0 -1.780829 1.618964 2.178634 24 1 0 -1.841607 -0.129208 2.306894 25 6 0 -2.741314 2.441040 -0.266948 26 1 0 -3.562177 2.773077 -0.903102 27 1 0 -3.025609 2.668153 0.763336 28 6 0 -1.499435 3.315546 -0.671191 29 1 0 -1.343209 3.189376 -1.746382 30 1 0 -1.692288 4.365219 -0.442946 31 6 0 0.102137 1.459362 -0.247489 32 1 0 -0.003601 1.284440 -1.322172 33 6 0 -0.373523 2.772516 0.092734 34 6 0 0.118482 3.519910 1.258405 35 1 0 -0.668079 4.121640 1.720772 36 1 0 0.639475 2.910512 1.995134 37 1 0 0.849834 4.242511 0.857305 38 6 0 1.494625 1.042360 0.249449 39 1 0 1.429296 0.454099 1.168679 40 7 0 -6.405427 -3.188329 -0.244843 41 1 0 -7.044232 -3.061381 -1.021970 42 1 0 -6.054790 -4.137584 -0.311416 43 1 0 -6.963828 -3.145398 0.601073 44 1 0 -4.079418 -2.080583 -0.438661 45 1 0 2.069274 1.936786 0.508683 46 6 0 2.295247 0.245581 -0.793996 47 1 0 1.794272 -0.703540 -1.001495 48 1 0 2.316278 0.808151 -1.737292 49 6 0 3.713933 -0.013646 -0.334811 50 6 0 4.686236 1.099107 -0.590099 51 1 0 4.317880 2.051876 -0.191999 52 1 0 5.670482 0.922799 -0.157164 53 1 0 4.819625 1.239489 -1.668238 54 6 0 4.006536 -1.186678 0.248921 55 1 0 3.215207 -1.933826 0.331669 56 6 0 5.319774 -1.620490 0.795056 57 1 0 5.226366 -1.954944 1.829899 58 1 0 6.086302 -0.849372 0.744491 59 17 0 5.953791 -3.045190 -0.116003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557942 0.1069014 0.0880262 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0366256899 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000017 -0.000125 0.000022 Rot= 1.000000 0.000034 0.000009 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98369959 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18848106D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163508 -0.000084619 -0.000269355 2 6 -0.000107406 -0.000251563 -0.000139080 3 6 0.000465340 -0.000006613 0.000080382 4 6 -0.000481699 -0.000113696 -0.000175415 5 6 -0.000070295 -0.000028720 -0.000080886 6 6 0.000590703 0.000438127 -0.000323848 7 1 -0.000006507 0.000032648 -0.000064202 8 1 -0.000047258 0.000023417 0.000128612 9 1 0.000189158 0.000039664 0.000116222 10 1 0.000031710 0.000042335 0.000033163 11 1 0.000011738 0.000010731 -0.000085281 12 1 0.000065037 0.000092089 0.000168575 13 6 -0.000401062 0.000408304 0.000145835 14 1 0.000053282 -0.000039371 -0.000002443 15 1 0.000069875 0.000124796 0.000046508 16 1 0.000425668 -0.000593932 -0.000033047 17 6 -0.000488176 -0.000086167 -0.000167603 18 1 0.000037272 -0.000095254 0.000010268 19 1 0.000127591 0.000173323 0.000005191 20 1 0.000184339 -0.000027760 0.000243307 21 6 0.000218594 -0.000074464 -0.000038265 22 1 -0.000066596 -0.000043805 0.000002842 23 1 -0.000179110 0.000149088 0.000008546 24 1 -0.000039132 -0.000019954 0.000043003 25 6 0.000514723 -0.000181848 0.000058806 26 1 -0.000334876 0.000124386 -0.000352500 27 1 -0.000062451 0.000127088 0.000287104 28 6 0.000035724 -0.000099917 -0.000447050 29 1 -0.000141464 0.000074756 0.000326644 30 1 0.000028545 0.000001000 -0.000005400 31 6 -0.000132616 0.000258852 -0.000193572 32 1 -0.000002077 0.000087066 0.000283414 33 6 0.000067165 -0.000485409 -0.000100565 34 6 -0.000154432 0.000098887 0.000311853 35 1 0.000106177 0.000045029 -0.000097824 36 1 -0.000032567 0.000056405 -0.000063920 37 1 0.000109257 -0.000002492 -0.000065796 38 6 -0.000191355 0.000118759 -0.000070291 39 1 -0.000043560 -0.000070774 0.000144057 40 7 -0.000021400 0.000121272 0.000525991 41 1 -0.000180420 0.000065339 -0.000193694 42 1 0.000114737 -0.000204487 -0.000047911 43 1 0.000082818 0.000031969 -0.000227944 44 1 -0.000410505 -0.000244036 0.000261775 45 1 0.000000409 0.000076639 0.000024512 46 6 0.000243499 0.000233795 -0.000597237 47 1 0.000255056 0.000189831 0.000092351 48 1 -0.000103870 -0.000306716 0.000495354 49 6 -0.000813542 -0.001845660 0.000488751 50 6 0.000708947 0.000839717 0.000496386 51 1 0.000428706 -0.000223789 -0.000079526 52 1 -0.000338035 0.000212148 -0.000138269 53 1 -0.000048604 0.000044658 -0.000229776 54 6 -0.001461185 -0.000470440 -0.000319855 55 1 0.001204458 0.001271089 -0.000032410 56 6 0.000422537 0.000294655 0.000458336 57 1 -0.000009698 0.000134290 -0.000262690 58 1 -0.000331962 -0.000466648 0.000008466 59 17 0.000072305 0.000025982 -0.000390599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845660 RMS 0.000329281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt437 Step number 1 out of a maximum of 20 Point Number: 437 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13360 NET REACTION COORDINATE UP TO THIS POINT = 62.33077 # OF POINTS ALONG THE PATH = 437 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684727 0.030152 -0.327755 2 6 0 -2.432152 0.965269 -0.463774 3 6 0 -1.190276 0.527167 0.350664 4 6 0 -0.826046 -0.921120 -0.002468 5 6 0 -2.024060 -1.853272 0.215012 6 6 0 -3.225891 -1.413317 -0.606015 7 1 0 -2.139046 0.842044 -1.517537 8 1 0 -0.535937 -0.975911 -1.057683 9 1 0 0.028812 -1.256765 0.592217 10 1 0 -1.719592 -2.862839 -0.079035 11 1 0 -2.278125 -1.919747 1.277727 12 1 0 -2.970687 -1.496829 -1.671433 13 6 0 -4.702025 0.405779 -1.417870 14 1 0 -4.234680 0.467785 -2.406199 15 1 0 -5.473699 -0.366876 -1.464505 16 1 0 -5.205575 1.352951 -1.213007 17 6 0 -4.407518 0.118116 1.023155 18 1 0 -4.723248 1.139552 1.254154 19 1 0 -5.308255 -0.498265 0.974234 20 1 0 -3.816240 -0.247995 1.863521 21 6 0 -1.286431 0.697507 1.866844 22 1 0 -0.295651 0.676020 2.327724 23 1 0 -1.782227 1.619497 2.177235 24 1 0 -1.841719 -0.128810 2.306937 25 6 0 -2.740946 2.440456 -0.268444 26 1 0 -3.561455 2.771695 -0.908036 27 1 0 -3.027429 2.670447 0.761642 28 6 0 -1.499389 3.314704 -0.673242 29 1 0 -1.344060 3.187541 -1.747581 30 1 0 -1.692322 4.364690 -0.446383 31 6 0 0.101540 1.459480 -0.247376 32 1 0 -0.004375 1.285180 -1.321328 33 6 0 -0.374153 2.771986 0.092231 34 6 0 0.117491 3.521248 1.257675 35 1 0 -0.667825 4.126454 1.717235 36 1 0 0.635584 2.911405 1.996178 37 1 0 0.852476 4.240510 0.855388 38 6 0 1.493693 1.042216 0.250491 39 1 0 1.426985 0.452578 1.169193 40 7 0 -6.406133 -3.186543 -0.243243 41 1 0 -7.045931 -3.059931 -1.020105 42 1 0 -6.055960 -4.136286 -0.310546 43 1 0 -6.963223 -3.142230 0.602961 44 1 0 -4.079328 -2.080556 -0.436182 45 1 0 2.068217 1.936333 0.511748 46 6 0 2.296268 0.246590 -0.793923 47 1 0 1.796445 -0.702183 -1.002314 48 1 0 2.317613 0.808960 -1.735309 49 6 0 3.713135 -0.016127 -0.333336 50 6 0 4.688192 1.100008 -0.584771 51 1 0 4.305173 2.058232 -0.213587 52 1 0 5.663072 0.937269 -0.124087 53 1 0 4.846347 1.219888 -1.663878 54 6 0 4.005247 -1.187641 0.249824 55 1 0 3.216474 -1.929833 0.335673 56 6 0 5.319058 -1.621626 0.796424 57 1 0 5.225378 -1.957850 1.830030 58 1 0 6.085682 -0.852212 0.747069 59 17 0 5.954197 -3.044224 -0.119515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558885 0.1068977 0.0880286 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0757499100 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000019 0.000045 0.000168 Rot= 1.000000 0.000044 0.000015 0.000004 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98369212 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18806546D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056012 -0.000109495 0.000027489 2 6 -0.000036460 0.000283166 0.000123980 3 6 -0.000470704 0.000029846 0.000008666 4 6 0.000565555 0.000064531 0.000249468 5 6 0.000120264 -0.000041166 0.000108000 6 6 -0.000526758 -0.000391327 0.000215276 7 1 0.000025031 -0.000069634 0.000025569 8 1 0.000027874 -0.000066119 -0.000119096 9 1 -0.000224320 -0.000043603 -0.000138349 10 1 -0.000023221 0.000036609 -0.000012247 11 1 -0.000028799 -0.000016838 -0.000011132 12 1 -0.000036249 -0.000008922 -0.000104723 13 6 0.000500421 -0.000871021 -0.000034459 14 1 -0.000017817 -0.000002320 -0.000060805 15 1 -0.000019912 0.000098582 0.000007681 16 1 -0.000463677 0.000805529 0.000075822 17 6 0.000588675 0.000009458 0.000209034 18 1 -0.000090312 0.000166856 0.000036092 19 1 -0.000138357 -0.000170826 0.000008285 20 1 -0.000293931 0.000034997 -0.000318336 21 6 0.000050930 0.000080811 -0.000034234 22 1 -0.000067408 0.000009518 -0.000021024 23 1 -0.000006121 -0.000051659 -0.000011156 24 1 -0.000005126 0.000016314 -0.000010722 25 6 -0.000515257 0.000158491 -0.000080940 26 1 0.000319170 -0.000133260 0.000326675 27 1 0.000102824 -0.000137689 -0.000316483 28 6 0.000093666 0.000007028 0.000154105 29 1 0.000075330 -0.000028429 -0.000180406 30 1 0.000026740 -0.000033574 0.000040004 31 6 0.000217863 -0.000280661 0.000261345 32 1 0.000052978 -0.000069836 -0.000241873 33 6 -0.000074621 0.000513825 0.000093032 34 6 0.000091363 -0.000055857 -0.000186703 35 1 0.000053422 0.000048266 -0.000084244 36 1 -0.000037975 0.000139139 -0.000039158 37 1 -0.000155128 -0.000256173 0.000101870 38 6 0.000210358 -0.000090828 -0.000163713 39 1 0.000037234 0.000052469 -0.000121440 40 7 0.000086589 -0.000093130 -0.000194033 41 1 0.000007003 0.000088716 0.000075960 42 1 -0.000002317 0.000076634 0.000111260 43 1 -0.000097899 -0.000057155 0.000070363 44 1 0.000262071 0.000189005 -0.000193270 45 1 -0.000044750 -0.000012263 -0.000002512 46 6 -0.000177969 -0.000244048 0.000635314 47 1 -0.000194637 -0.000122708 -0.000053576 48 1 0.000046615 0.000288098 -0.000373189 49 6 0.000502509 0.001780973 0.000029751 50 6 0.000130650 -0.000353515 -0.000308023 51 1 0.000416391 -0.000610116 -0.000188432 52 1 -0.000837649 0.000206733 -0.000491268 53 1 -0.000097077 0.000091288 0.000938279 54 6 0.001359716 0.000296772 0.000535376 55 1 -0.001145527 -0.001187791 0.000016002 56 6 -0.000146201 -0.000259987 -0.000279461 57 1 -0.000036547 -0.000135065 0.000039699 58 1 0.000082088 0.000184059 -0.000056196 59 17 -0.000096619 0.000247303 -0.000093194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780973 RMS 0.000317749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt438 Step number 1 out of a maximum of 20 Point Number: 438 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13234 NET REACTION COORDINATE UP TO THIS POINT = 62.46311 # OF POINTS ALONG THE PATH = 438 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684370 0.029080 -0.328621 2 6 0 -2.432119 0.964800 -0.464841 3 6 0 -1.191015 0.527504 0.350544 4 6 0 -0.825091 -0.920793 -0.001518 5 6 0 -2.023231 -1.853516 0.215559 6 6 0 -3.225652 -1.414768 -0.605777 7 1 0 -2.138051 0.839890 -1.518059 8 1 0 -0.534540 -0.976523 -1.056700 9 1 0 0.028659 -1.256647 0.593610 10 1 0 -1.718189 -2.862760 -0.078462 11 1 0 -2.277800 -1.920207 1.278042 12 1 0 -2.970371 -1.498470 -1.671287 13 6 0 -4.700991 0.403579 -1.419324 14 1 0 -4.233657 0.465932 -2.407634 15 1 0 -5.471970 -0.369316 -1.466285 16 1 0 -5.207349 1.351601 -1.215991 17 6 0 -4.407677 0.117849 1.021742 18 1 0 -4.724579 1.139255 1.252288 19 1 0 -5.308158 -0.499644 0.972507 20 1 0 -3.817946 -0.248493 1.861891 21 6 0 -1.287528 0.699199 1.866328 22 1 0 -0.297015 0.678253 2.327570 23 1 0 -1.783687 1.621364 2.175549 24 1 0 -1.843057 -0.126618 2.307234 25 6 0 -2.741421 2.439937 -0.270930 26 1 0 -3.561999 2.770520 -0.909280 27 1 0 -3.026810 2.669598 0.758820 28 6 0 -1.499515 3.313987 -0.675978 29 1 0 -1.343253 3.186187 -1.750444 30 1 0 -1.692688 4.363957 -0.449534 31 6 0 0.102347 1.459498 -0.247410 32 1 0 -0.001977 1.283443 -1.321714 33 6 0 -0.374447 2.772569 0.090455 34 6 0 0.115804 3.522287 1.255701 35 1 0 -0.670817 4.126168 1.715240 36 1 0 0.634801 2.913658 1.994254 37 1 0 0.849433 4.242899 0.854243 38 6 0 1.494195 1.043689 0.252491 39 1 0 1.426619 0.454414 1.171376 40 7 0 -6.407732 -3.184998 -0.238809 41 1 0 -7.048496 -3.057773 -1.014823 42 1 0 -6.057125 -4.134566 -0.305849 43 1 0 -6.964608 -3.141683 0.607650 44 1 0 -4.078565 -2.081580 -0.436317 45 1 0 2.067783 1.938311 0.514008 46 6 0 2.297701 0.248110 -0.789921 47 1 0 1.796917 -0.700358 -0.999791 48 1 0 2.320988 0.811492 -1.731803 49 6 0 3.714649 -0.013656 -0.327350 50 6 0 4.689503 1.099569 -0.577841 51 1 0 4.313890 2.054567 -0.196345 52 1 0 5.665915 0.931333 -0.127433 53 1 0 4.840117 1.229064 -1.654631 54 6 0 4.005987 -1.188116 0.252504 55 1 0 3.215490 -1.933057 0.333388 56 6 0 5.318971 -1.625147 0.796777 57 1 0 5.225439 -1.966540 1.829056 58 1 0 6.084729 -0.854246 0.750580 59 17 0 5.953194 -3.043885 -0.125119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559042 0.1068968 0.0880224 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0874614467 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000014 -0.000058 0.000155 Rot= 1.000000 0.000027 0.000011 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98372032 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18875448D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027314 0.000024681 0.000042030 2 6 0.000009210 0.000015877 0.000003241 3 6 0.000014991 -0.000012804 0.000001153 4 6 -0.000108031 0.000019715 -0.000027015 5 6 0.000016812 0.000011223 0.000005959 6 6 0.000110885 0.000072401 0.000014505 7 1 -0.000007331 0.000006341 -0.000045504 8 1 0.000017064 -0.000002188 -0.000029537 9 1 0.000067231 -0.000026606 0.000074387 10 1 0.000013153 -0.000061142 -0.000014587 11 1 -0.000002382 -0.000000630 0.000064998 12 1 -0.000015725 -0.000024097 -0.000034829 13 6 -0.000117737 0.000230224 -0.000054788 14 1 0.000043056 -0.000030867 -0.000045643 15 1 -0.000153726 -0.000078185 0.000008015 16 1 0.000148696 -0.000134529 -0.000007135 17 6 -0.000123732 -0.000016853 -0.000127862 18 1 -0.000003503 0.000027486 0.000007291 19 1 0.000016330 0.000039595 -0.000022361 20 1 0.000125850 -0.000061052 0.000164057 21 6 -0.000083000 0.000027982 0.000048751 22 1 -0.000021829 0.000012645 0.000003239 23 1 0.000009215 -0.000037858 0.000006972 24 1 0.000016485 0.000020612 -0.000042828 25 6 0.000154655 -0.000100969 -0.000042623 26 1 -0.000049060 0.000030651 -0.000065145 27 1 -0.000044066 0.000019865 0.000087877 28 6 0.000003176 -0.000029417 -0.000055363 29 1 0.000000551 0.000002719 0.000030963 30 1 -0.000000786 0.000024788 -0.000010216 31 6 -0.000006648 0.000107780 0.000047190 32 1 0.000006506 0.000019737 0.000070644 33 6 0.000027469 -0.000118059 -0.000104345 34 6 -0.000101606 0.000157541 0.000041158 35 1 0.000137635 -0.000002412 -0.000120139 36 1 -0.000009566 0.000030153 0.000054098 37 1 -0.000044388 -0.000123151 -0.000004179 38 6 -0.000101777 -0.000007309 0.000093426 39 1 0.000034828 0.000069975 -0.000087882 40 7 -0.000021692 -0.000018547 -0.000007639 41 1 0.000102263 -0.000037071 0.000032519 42 1 -0.000029053 0.000056835 -0.000055793 43 1 -0.000054787 0.000014255 0.000089067 44 1 -0.000056017 -0.000078403 -0.000021657 45 1 -0.000055652 -0.000001128 -0.000003547 46 6 0.000113183 0.000007408 -0.000045102 47 1 0.000131085 0.000074905 0.000038971 48 1 0.000001782 -0.000058971 0.000103741 49 6 -0.000343093 -0.000587737 0.000116726 50 6 -0.000024271 -0.000042815 0.000128023 51 1 -0.000070105 0.000507323 0.000259581 52 1 0.000414536 -0.000116889 0.000175191 53 1 -0.000018704 0.000073117 -0.000546069 54 6 -0.000426558 -0.000149766 0.000008947 55 1 0.000124488 0.000197522 -0.000011774 56 6 0.000096209 -0.000107895 0.000124570 57 1 0.000007976 0.000036164 -0.000144177 58 1 0.000111172 -0.000093688 0.000021179 59 17 -0.000008982 0.000221516 -0.000190731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587737 RMS 0.000116382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt439 Step number 1 out of a maximum of 20 Point Number: 439 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13189 NET REACTION COORDINATE UP TO THIS POINT = 62.59499 # OF POINTS ALONG THE PATH = 439 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684198 0.029181 -0.328814 2 6 0 -2.431660 0.964368 -0.465452 3 6 0 -1.190825 0.527541 0.350291 4 6 0 -0.825177 -0.921031 -0.000933 5 6 0 -2.023028 -1.853700 0.216241 6 6 0 -3.225176 -1.414922 -0.605346 7 1 0 -2.138081 0.839924 -1.518938 8 1 0 -0.533190 -0.977156 -1.055691 9 1 0 0.028714 -1.256033 0.595781 10 1 0 -1.717924 -2.863231 -0.077395 11 1 0 -2.277559 -1.919969 1.279013 12 1 0 -2.970623 -1.500101 -1.671117 13 6 0 -4.701206 0.402963 -1.420632 14 1 0 -4.232535 0.463537 -2.408601 15 1 0 -5.472073 -0.371295 -1.467067 16 1 0 -5.205828 1.349758 -1.217785 17 6 0 -4.407786 0.118477 1.021313 18 1 0 -4.725393 1.140061 1.249925 19 1 0 -5.307766 -0.498840 0.971985 20 1 0 -3.817307 -0.245671 1.863282 21 6 0 -1.288129 0.699545 1.866150 22 1 0 -0.297774 0.679818 2.327658 23 1 0 -1.784693 1.620962 2.175544 24 1 0 -1.843124 -0.126824 2.306059 25 6 0 -2.740756 2.439346 -0.271378 26 1 0 -3.561246 2.770255 -0.911047 27 1 0 -3.027494 2.669205 0.758713 28 6 0 -1.499179 3.313647 -0.676401 29 1 0 -1.342610 3.185554 -1.750738 30 1 0 -1.692427 4.363828 -0.450397 31 6 0 0.102330 1.459531 -0.247108 32 1 0 -0.001591 1.283008 -1.320967 33 6 0 -0.374321 2.772155 0.090069 34 6 0 0.115197 3.523001 1.255238 35 1 0 -0.673286 4.123353 1.715439 36 1 0 0.636665 2.915885 1.994003 37 1 0 0.845359 4.246818 0.853292 38 6 0 1.494067 1.044126 0.252998 39 1 0 1.427754 0.456440 1.172123 40 7 0 -6.408174 -3.184403 -0.237160 41 1 0 -7.047750 -3.055308 -1.012967 42 1 0 -6.060768 -4.134811 -0.304671 43 1 0 -6.965459 -3.139921 0.609276 44 1 0 -4.077939 -2.082851 -0.435450 45 1 0 2.066878 1.939525 0.512805 46 6 0 2.297832 0.247934 -0.789812 47 1 0 1.797456 -0.700392 -0.998382 48 1 0 2.320526 0.810002 -1.731395 49 6 0 3.714078 -0.016066 -0.329032 50 6 0 4.690720 1.100979 -0.574718 51 1 0 4.332443 2.047939 -0.151335 52 1 0 5.677608 0.913046 -0.151341 53 1 0 4.816208 1.263681 -1.652293 54 6 0 4.004887 -1.189561 0.250581 55 1 0 3.215505 -1.932199 0.331123 56 6 0 5.318026 -1.626011 0.797428 57 1 0 5.221708 -1.968374 1.828600 58 1 0 6.085301 -0.856120 0.755670 59 17 0 5.953521 -3.042987 -0.125927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559263 0.1068974 0.0880237 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0584860707 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000003 0.000048 0.000150 Rot= 1.000000 -0.000014 0.000008 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98371382 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18885363D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037828 -0.000286715 -0.000255308 2 6 -0.000105845 0.000172232 -0.000003976 3 6 -0.000108123 -0.000060386 0.000078906 4 6 0.000542474 -0.000000408 0.000303045 5 6 0.000024812 -0.000019088 0.000085899 6 6 -0.000322852 -0.000333653 -0.000011267 7 1 0.000037088 -0.000058986 0.000029790 8 1 -0.000030375 -0.000033231 -0.000031452 9 1 -0.000262278 0.000041312 -0.000206935 10 1 -0.000024479 0.000055620 0.000008662 11 1 -0.000002279 -0.000000981 -0.000101351 12 1 0.000037383 0.000083552 0.000097397 13 6 0.000577117 -0.001347154 0.000002890 14 1 -0.000083766 0.000031625 0.000033820 15 1 0.000199038 0.000396444 0.000039108 16 1 -0.000511657 0.000908318 0.000108978 17 6 0.000465700 0.000138981 0.000284626 18 1 -0.000023125 0.000068701 0.000061110 19 1 -0.000184555 -0.000219890 0.000056698 20 1 -0.000323964 0.000078884 -0.000426895 21 6 0.000128887 -0.000075467 -0.000153014 22 1 0.000009548 -0.000068310 0.000016533 23 1 -0.000157039 0.000179765 0.000012762 24 1 -0.000023996 -0.000076602 0.000107249 25 6 -0.000519426 0.000281856 -0.000071016 26 1 0.000279107 -0.000136150 0.000289773 27 1 0.000124774 -0.000059711 -0.000360363 28 6 0.000026260 0.000010161 -0.000066255 29 1 -0.000027110 0.000003376 -0.000012680 30 1 0.000013675 -0.000071855 -0.000000921 31 6 0.000133101 -0.000308491 0.000127848 32 1 -0.000022731 -0.000004588 -0.000201588 33 6 -0.000008792 0.000364660 0.000181541 34 6 0.000117833 -0.000222223 0.000129108 35 1 -0.000018364 0.000170530 -0.000022029 36 1 -0.000132928 0.000196227 -0.000230844 37 1 -0.000028612 -0.000154504 0.000021552 38 6 0.000243743 0.000178767 -0.000508981 39 1 -0.000058428 -0.000225122 0.000272965 40 7 0.000104611 0.000079767 0.000583285 41 1 -0.000297937 0.000102420 -0.000410781 42 1 0.000115661 -0.000176912 -0.000018057 43 1 0.000072225 0.000010747 -0.000099901 44 1 0.000162349 0.000261404 -0.000043348 45 1 0.000062854 0.000041563 0.000016734 46 6 -0.000225025 -0.000082410 0.000472047 47 1 -0.000207032 -0.000204858 -0.000070826 48 1 -0.000020642 0.000269330 -0.000342984 49 6 0.000863419 0.002172645 -0.000482956 50 6 -0.000123223 0.000091093 0.000730939 51 1 0.000210248 -0.000849395 -0.000564126 52 1 -0.000591631 0.000024294 -0.000581526 53 1 -0.000268368 -0.000309774 0.000932323 54 6 0.001510840 0.000199545 0.000501200 55 1 -0.000928315 -0.001041314 0.000133113 56 6 -0.000210814 -0.000111461 -0.000326956 57 1 -0.000042659 -0.000165322 0.000158321 58 1 -0.000192313 -0.000016089 -0.000135246 59 17 0.000063765 0.000107233 -0.000136640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172645 RMS 0.000354763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt440 Step number 1 out of a maximum of 20 Point Number: 440 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14738 NET REACTION COORDINATE UP TO THIS POINT = 62.74237 # OF POINTS ALONG THE PATH = 440 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684019 0.028219 -0.328907 2 6 0 -2.431814 0.964235 -0.465197 3 6 0 -1.190539 0.527656 0.351299 4 6 0 -0.824175 -0.920656 0.000233 5 6 0 -2.022341 -1.853697 0.216553 6 6 0 -3.224374 -1.415338 -0.605350 7 1 0 -2.136926 0.838173 -1.518161 8 1 0 -0.532720 -0.976710 -1.054701 9 1 0 0.029227 -1.256019 0.596347 10 1 0 -1.716832 -2.862876 -0.077573 11 1 0 -2.277450 -1.920586 1.278895 12 1 0 -2.968459 -1.498697 -1.670595 13 6 0 -4.699959 0.402071 -1.420150 14 1 0 -4.232411 0.463359 -2.408555 15 1 0 -5.470707 -0.370098 -1.466725 16 1 0 -5.206968 1.350445 -1.218531 17 6 0 -4.408252 0.117612 1.021115 18 1 0 -4.725930 1.138785 1.250634 19 1 0 -5.308058 -0.501268 0.971889 20 1 0 -3.818426 -0.247472 1.861874 21 6 0 -1.287413 0.700688 1.866828 22 1 0 -0.296954 0.679012 2.328350 23 1 0 -1.783057 1.624250 2.174281 24 1 0 -1.844156 -0.124037 2.309026 25 6 0 -2.741638 2.439755 -0.273228 26 1 0 -3.562192 2.769297 -0.912041 27 1 0 -3.027336 2.670622 0.756216 28 6 0 -1.499767 3.313712 -0.678362 29 1 0 -1.343528 3.185848 -1.752477 30 1 0 -1.693264 4.363671 -0.452175 31 6 0 0.102142 1.459661 -0.247816 32 1 0 -0.002010 1.282852 -1.321682 33 6 0 -0.374625 2.772958 0.088804 34 6 0 0.115040 3.524160 1.253582 35 1 0 -0.674431 4.121983 1.716182 36 1 0 0.639667 2.917960 1.989461 37 1 0 0.842043 4.250985 0.851440 38 6 0 1.493954 1.045820 0.252828 39 1 0 1.426589 0.457592 1.173260 40 7 0 -6.407130 -3.184709 -0.236864 41 1 0 -7.046846 -3.051766 -1.013669 42 1 0 -6.062014 -4.136441 -0.306712 43 1 0 -6.964253 -3.140043 0.609419 44 1 0 -4.077102 -2.082305 -0.436015 45 1 0 2.066760 1.941545 0.512389 46 6 0 2.297746 0.248676 -0.787791 47 1 0 1.796939 -0.700171 -0.996076 48 1 0 2.320911 0.810452 -1.730626 49 6 0 3.714692 -0.013352 -0.325174 50 6 0 4.688731 1.100615 -0.571731 51 1 0 4.346048 2.040772 -0.124195 52 1 0 5.684817 0.899211 -0.181133 53 1 0 4.787490 1.282229 -1.647295 54 6 0 4.005504 -1.189210 0.253188 55 1 0 3.214967 -1.934845 0.331341 56 6 0 5.317720 -1.628406 0.797026 57 1 0 5.222380 -1.972922 1.827946 58 1 0 6.083401 -0.857677 0.754818 59 17 0 5.953033 -3.044171 -0.128243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558160 0.1069158 0.0880263 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0685224392 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000042 0.000014 -0.000032 Rot= 1.000000 -0.000004 -0.000005 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98373235 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18834222D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141584 0.000234987 0.000164332 2 6 0.000067840 -0.000010107 0.000069394 3 6 -0.000237928 0.000089001 -0.000190167 4 6 -0.000075288 -0.000036477 -0.000027190 5 6 0.000103162 0.000003123 0.000045942 6 6 0.000027577 0.000093332 0.000055769 7 1 -0.000047100 0.000023787 0.000012899 8 1 0.000015737 -0.000020864 -0.000012217 9 1 0.000015791 -0.000018646 0.000026591 10 1 -0.000004276 -0.000003156 0.000017600 11 1 0.000000125 0.000005414 0.000070144 12 1 -0.000014399 -0.000078873 -0.000115546 13 6 -0.000019962 0.000649996 -0.000216304 14 1 0.000037405 -0.000034023 0.000025121 15 1 -0.000461739 -0.000434846 -0.000020983 16 1 0.000303275 -0.000269955 0.000030766 17 6 -0.000040340 -0.000284950 -0.000170168 18 1 -0.000068914 0.000136782 0.000015668 19 1 0.000120579 0.000159457 -0.000003559 20 1 0.000089814 -0.000050149 0.000119934 21 6 -0.000268086 0.000180124 0.000180929 22 1 -0.000085362 0.000075427 -0.000003091 23 1 0.000171591 -0.000301821 0.000011829 24 1 0.000101550 0.000156201 -0.000189011 25 6 0.000253943 -0.000249204 0.000092538 26 1 -0.000051571 0.000037577 -0.000106347 27 1 -0.000061916 -0.000013230 0.000076277 28 6 -0.000014074 0.000008481 0.000238733 29 1 0.000081018 -0.000049415 -0.000177021 30 1 0.000000905 0.000043323 -0.000023646 31 6 0.000008086 0.000217965 0.000337041 32 1 -0.000015081 -0.000054433 -0.000124090 33 6 -0.000101458 0.000052083 -0.000147277 34 6 -0.000254075 0.000198397 -0.000203571 35 1 0.000105059 0.000037337 -0.000100442 36 1 0.000089780 -0.000110853 0.000267405 37 1 -0.000038743 -0.000147870 -0.000046218 38 6 -0.000024534 -0.000260801 0.000527138 39 1 0.000076079 0.000364654 -0.000435520 40 7 -0.000259881 -0.000161946 -0.000547053 41 1 0.000424194 -0.000094798 0.000522051 42 1 -0.000124365 0.000327606 0.000049705 43 1 -0.000043369 -0.000049830 0.000029541 44 1 -0.000081699 -0.000148030 -0.000049124 45 1 -0.000067421 -0.000078597 -0.000002381 46 6 0.000078128 -0.000073556 0.000006177 47 1 0.000123081 0.000100527 0.000047734 48 1 0.000021898 -0.000084831 0.000129569 49 6 -0.000437565 -0.001134763 0.000020993 50 6 0.000326900 0.000719537 0.000335085 51 1 0.000171870 -0.000094547 -0.000042485 52 1 0.000180621 -0.000008367 0.000193471 53 1 -0.000124032 -0.000072834 -0.000258372 54 6 -0.000628756 -0.000026280 -0.000444385 55 1 0.000212178 0.000399887 -0.000006973 56 6 0.000002280 -0.000133964 0.000148050 57 1 0.000044020 0.000030386 -0.000034311 58 1 0.000282183 0.000092662 0.000055302 59 17 -0.000026313 0.000153962 -0.000226279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134763 RMS 0.000210025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt441 Step number 1 out of a maximum of 20 Point Number: 441 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13135 NET REACTION COORDINATE UP TO THIS POINT = 62.87373 # OF POINTS ALONG THE PATH = 441 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.683312 0.028314 -0.329915 2 6 0 -2.431473 0.964163 -0.466383 3 6 0 -1.191605 0.528205 0.350619 4 6 0 -0.824008 -0.920464 0.001320 5 6 0 -2.021856 -1.853401 0.218724 6 6 0 -3.223829 -1.416226 -0.604559 7 1 0 -2.136842 0.838247 -1.519362 8 1 0 -0.531556 -0.978132 -1.053390 9 1 0 0.028896 -1.254862 0.598889 10 1 0 -1.716368 -2.863200 -0.073530 11 1 0 -2.277083 -1.918584 1.281430 12 1 0 -2.967609 -1.501907 -1.669959 13 6 0 -4.699551 0.400434 -1.422889 14 1 0 -4.230814 0.459810 -2.410758 15 1 0 -5.470499 -0.374252 -1.468506 16 1 0 -5.205293 1.348000 -1.221549 17 6 0 -4.407322 0.118665 1.019751 18 1 0 -4.725909 1.140357 1.247911 19 1 0 -5.306994 -0.499243 0.970780 20 1 0 -3.817940 -0.245668 1.861292 21 6 0 -1.289304 0.701616 1.866232 22 1 0 -0.299045 0.682290 2.328158 23 1 0 -1.785514 1.622879 2.175449 24 1 0 -1.844059 -0.124511 2.306487 25 6 0 -2.741055 2.438956 -0.274004 26 1 0 -3.561308 2.768704 -0.913773 27 1 0 -3.028025 2.669418 0.755460 28 6 0 -1.499516 3.313206 -0.679208 29 1 0 -1.341511 3.183584 -1.753708 30 1 0 -1.693352 4.363617 -0.454955 31 6 0 0.102509 1.459792 -0.246216 32 1 0 -0.000757 1.281662 -1.320468 33 6 0 -0.374872 2.773228 0.088586 34 6 0 0.113241 3.525585 1.253040 35 1 0 -0.677735 4.122234 1.714875 36 1 0 0.638457 2.920837 1.991160 37 1 0 0.838489 4.253753 0.850105 38 6 0 1.493976 1.045049 0.254873 39 1 0 1.427787 0.459375 1.174806 40 7 0 -6.408069 -3.183097 -0.234280 41 1 0 -7.045458 -3.048767 -1.010557 42 1 0 -6.064514 -4.134626 -0.303085 43 1 0 -6.965811 -3.138290 0.611628 44 1 0 -4.076406 -2.083970 -0.435468 45 1 0 2.066427 1.940986 0.513069 46 6 0 2.297499 0.247424 -0.786130 47 1 0 1.797570 -0.701455 -0.993442 48 1 0 2.319827 0.808841 -1.728635 49 6 0 3.714129 -0.015750 -0.325809 50 6 0 4.690312 1.100800 -0.566584 51 1 0 4.363496 2.033409 -0.089120 52 1 0 5.693600 0.882712 -0.198574 53 1 0 4.767284 1.306456 -1.641417 54 6 0 4.004743 -1.191361 0.250832 55 1 0 3.214675 -1.935581 0.327407 56 6 0 5.317230 -1.629671 0.796993 57 1 0 5.219489 -1.976585 1.826735 58 1 0 6.084260 -0.859060 0.759793 59 17 0 5.953622 -3.042355 -0.130675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559295 0.1069139 0.0880297 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1600197115 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000000 -0.000045 0.000175 Rot= 1.000000 0.000011 0.000009 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98372839 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18886905D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124278 -0.000292963 -0.000257898 2 6 -0.000001848 -0.000142538 -0.000121487 3 6 0.000372955 -0.000010298 0.000208615 4 6 -0.000031820 -0.000023700 0.000029760 5 6 -0.000101244 -0.000061447 0.000017243 6 6 0.000107708 -0.000000454 -0.000044990 7 1 0.000037080 0.000002384 -0.000013020 8 1 -0.000034252 0.000028177 0.000077500 9 1 -0.000010574 0.000047001 -0.000035189 10 1 0.000002323 0.000044594 0.000012429 11 1 -0.000009310 0.000004213 -0.000128553 12 1 0.000010360 0.000063256 0.000125224 13 6 0.000017530 -0.001013355 0.000179587 14 1 -0.000016156 0.000035915 -0.000014694 15 1 0.000340752 0.000550384 0.000033854 16 1 -0.000224058 0.000407106 0.000011269 17 6 -0.000079617 0.000281465 -0.000034167 18 1 0.000093416 -0.000105307 0.000024152 19 1 -0.000204947 -0.000169507 -0.000007621 20 1 0.000040712 0.000011887 0.000026957 21 6 0.000307615 -0.000227904 -0.000114026 22 1 -0.000017471 -0.000089042 -0.000041986 23 1 -0.000308422 0.000374921 -0.000002039 24 1 -0.000100911 -0.000145922 0.000180519 25 6 -0.000249812 0.000234756 -0.000111476 26 1 0.000073023 -0.000027130 0.000084354 27 1 0.000060691 0.000012613 -0.000104660 28 6 0.000068002 -0.000094067 -0.000468435 29 1 -0.000130007 0.000064063 0.000318704 30 1 0.000018531 -0.000048985 0.000015238 31 6 -0.000139919 -0.000074604 -0.000329719 32 1 0.000027321 0.000087844 0.000153157 33 6 0.000086612 -0.000077297 0.000141029 34 6 -0.000023407 0.000003508 0.000389068 35 1 0.000154058 0.000038923 -0.000141642 36 1 -0.000145344 0.000228057 -0.000289922 37 1 0.000009057 -0.000176865 0.000046689 38 6 0.000073248 0.000456385 -0.000490885 39 1 -0.000120103 -0.000377540 0.000520405 40 7 0.000365257 0.000162840 0.000775698 41 1 -0.000488000 0.000067663 -0.000590556 42 1 0.000160335 -0.000293123 -0.000123662 43 1 -0.000044235 0.000079308 -0.000015868 44 1 0.000008186 0.000112061 0.000059281 45 1 0.000108870 0.000108646 0.000008505 46 6 -0.000035208 0.000148810 0.000127568 47 1 -0.000194430 -0.000151139 -0.000053769 48 1 -0.000035607 0.000047751 -0.000137325 49 6 0.000414632 0.000984880 -0.000032652 50 6 0.000378956 0.000313798 0.000200994 51 1 0.000246861 -0.000844158 -0.000458326 52 1 -0.000964367 0.000359676 -0.000549786 53 1 0.000075262 -0.000258766 0.001024340 54 6 0.000724827 -0.000000223 0.000145752 55 1 -0.000291050 -0.000425766 0.000107568 56 6 -0.000193542 0.000011362 -0.000016695 57 1 -0.000007520 -0.000016940 0.000070313 58 1 -0.000249740 -0.000087932 -0.000067094 59 17 0.000193022 -0.000137275 -0.000317629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024340 RMS 0.000265175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt442 Step number 1 out of a maximum of 20 Point Number: 442 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13846 NET REACTION COORDINATE UP TO THIS POINT = 63.01219 # OF POINTS ALONG THE PATH = 442 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.682756 0.026600 -0.330278 2 6 0 -2.430888 0.962868 -0.466962 3 6 0 -1.190717 0.528340 0.351745 4 6 0 -0.823135 -0.920396 0.003628 5 6 0 -2.020889 -1.853456 0.221420 6 6 0 -3.221940 -1.417458 -0.603190 7 1 0 -2.134945 0.835764 -1.519506 8 1 0 -0.530734 -0.978369 -1.050953 9 1 0 0.030231 -1.253821 0.601222 10 1 0 -1.714720 -2.863527 -0.068981 11 1 0 -2.277102 -1.916898 1.283834 12 1 0 -2.964588 -1.503553 -1.668072 13 6 0 -4.698019 0.397131 -1.423871 14 1 0 -4.229040 0.456087 -2.411791 15 1 0 -5.468349 -0.376041 -1.469503 16 1 0 -5.205241 1.345402 -1.224884 17 6 0 -4.408348 0.118709 1.018683 18 1 0 -4.727656 1.140278 1.244557 19 1 0 -5.307270 -0.501201 0.970087 20 1 0 -3.818485 -0.242621 1.861786 21 6 0 -1.290291 0.703462 1.867039 22 1 0 -0.300680 0.685096 2.330189 23 1 0 -1.788450 1.625984 2.172654 24 1 0 -1.845641 -0.121895 2.308925 25 6 0 -2.741869 2.438326 -0.277343 26 1 0 -3.561632 2.766394 -0.918348 27 1 0 -3.029622 2.670636 0.751376 28 6 0 -1.500066 3.312540 -0.682411 29 1 0 -1.342482 3.182690 -1.756079 30 1 0 -1.694337 4.362924 -0.458598 31 6 0 0.101815 1.460326 -0.246366 32 1 0 -0.000928 1.281918 -1.320124 33 6 0 -0.375788 2.773887 0.087130 34 6 0 0.111493 3.527821 1.251077 35 1 0 -0.679387 4.125994 1.710549 36 1 0 0.635204 2.923705 1.989771 37 1 0 0.838592 4.254176 0.848569 38 6 0 1.493188 1.047454 0.256347 39 1 0 1.424828 0.460054 1.176900 40 7 0 -6.408132 -3.180070 -0.232552 41 1 0 -7.047696 -3.044017 -1.008556 42 1 0 -6.067844 -4.133218 -0.302921 43 1 0 -6.964440 -3.132452 0.614397 44 1 0 -4.074461 -2.084897 -0.434132 45 1 0 2.065147 1.943525 0.516027 46 6 0 2.298217 0.250076 -0.783719 47 1 0 1.797214 -0.698394 -0.993032 48 1 0 2.322401 0.812383 -1.725986 49 6 0 3.714462 -0.014110 -0.321028 50 6 0 4.689904 1.102302 -0.558358 51 1 0 4.362357 2.032897 -0.081922 52 1 0 5.691860 0.886308 -0.192026 53 1 0 4.768832 1.307941 -1.630776 54 6 0 4.004226 -1.193174 0.250987 55 1 0 3.213584 -1.939022 0.322971 56 6 0 5.315198 -1.634499 0.796954 57 1 0 5.216059 -1.985882 1.825135 58 1 0 6.081382 -0.863112 0.763656 59 17 0 5.954898 -3.043313 -0.136170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558809 0.1069149 0.0880239 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1188626498 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000099 0.000068 0.000151 Rot= 1.000000 0.000036 0.000018 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98374862 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18895398D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093065 0.000034695 -0.000052527 2 6 -0.000059420 0.000039617 0.000030289 3 6 -0.000194264 0.000088278 -0.000065038 4 6 0.000106939 -0.000033584 0.000111783 5 6 0.000086251 0.000025636 0.000075939 6 6 -0.000035642 -0.000029910 -0.000020566 7 1 -0.000030249 -0.000015037 0.000028308 8 1 -0.000007510 -0.000022828 -0.000005186 9 1 -0.000075127 -0.000006597 -0.000044924 10 1 -0.000016335 0.000018966 -0.000011520 11 1 -0.000006020 -0.000025953 -0.000024784 12 1 -0.000001412 0.000015429 0.000000360 13 6 0.000165293 0.000231487 -0.000130315 14 1 0.000003613 -0.000016596 0.000052517 15 1 -0.000287063 -0.000240397 0.000013205 16 1 0.000128894 -0.000021125 0.000039628 17 6 0.000155135 -0.000228655 0.000106291 18 1 -0.000063811 0.000091811 0.000022482 19 1 0.000060822 0.000063990 0.000042476 20 1 -0.000168598 0.000028770 -0.000205354 21 6 -0.000125046 0.000210743 -0.000022303 22 1 0.000009068 0.000023711 0.000017680 23 1 0.000081086 -0.000149619 0.000008533 24 1 0.000020108 0.000008915 -0.000034436 25 6 0.000066953 -0.000084586 0.000002422 26 1 0.000037511 -0.000000782 0.000013382 27 1 -0.000002244 -0.000027084 -0.000034970 28 6 -0.000069939 0.000081467 0.000185018 29 1 0.000082480 -0.000050060 -0.000184690 30 1 -0.000022027 -0.000003882 -0.000018797 31 6 0.000108395 0.000016561 0.000203165 32 1 0.000016577 -0.000051858 -0.000132300 33 6 -0.000114217 0.000119401 -0.000031593 34 6 -0.000161831 0.000031448 -0.000056286 35 1 0.000078552 0.000091912 -0.000041794 36 1 0.000000989 -0.000021816 0.000101969 37 1 0.000012455 -0.000101477 -0.000053755 38 6 0.000059678 -0.000231699 0.000298603 39 1 0.000087133 0.000225558 -0.000304255 40 7 -0.000322650 0.000044919 -0.000209661 41 1 0.000253367 -0.000046958 0.000321862 42 1 -0.000036575 0.000115840 0.000084223 43 1 0.000093188 -0.000097358 -0.000146382 44 1 -0.000074118 -0.000057552 0.000023144 45 1 -0.000015373 -0.000018441 -0.000010842 46 6 -0.000017829 0.000005760 0.000102890 47 1 0.000053487 0.000102863 0.000048536 48 1 -0.000000432 -0.000024215 0.000014708 49 6 -0.000050766 -0.000479078 0.000157449 50 6 -0.000099232 -0.000132245 0.000312025 51 1 -0.000115642 0.000202372 0.000097026 52 1 0.000325659 -0.000137445 0.000244715 53 1 -0.000003322 0.000073746 -0.000461350 54 6 -0.000258672 0.000064293 -0.000256836 55 1 0.000184472 0.000257656 0.000016892 56 6 0.000109522 -0.000019465 -0.000058629 57 1 0.000026264 -0.000030571 -0.000015502 58 1 -0.000057516 -0.000059790 0.000002771 59 17 -0.000014074 0.000150817 -0.000145696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479078 RMS 0.000125908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt443 Step number 1 out of a maximum of 20 Point Number: 443 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13467 NET REACTION COORDINATE UP TO THIS POINT = 63.14686 # OF POINTS ALONG THE PATH = 443 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.681983 0.025565 -0.331530 2 6 0 -2.430704 0.962388 -0.467680 3 6 0 -1.191632 0.529112 0.352447 4 6 0 -0.822056 -0.919850 0.006321 5 6 0 -2.019543 -1.853301 0.223268 6 6 0 -3.220799 -1.418978 -0.602701 7 1 0 -2.133774 0.833885 -1.519744 8 1 0 -0.528109 -0.979299 -1.047823 9 1 0 0.029952 -1.252962 0.605326 10 1 0 -1.712337 -2.863309 -0.065985 11 1 0 -2.276978 -1.916473 1.285326 12 1 0 -2.962270 -1.505726 -1.667224 13 6 0 -4.696162 0.394619 -1.426782 14 1 0 -4.225600 0.452238 -2.413901 15 1 0 -5.465977 -0.380876 -1.472344 16 1 0 -5.203960 1.342282 -1.229007 17 6 0 -4.408740 0.118133 1.016680 18 1 0 -4.730485 1.139929 1.241007 19 1 0 -5.306987 -0.502247 0.967682 20 1 0 -3.820947 -0.242812 1.859770 21 6 0 -1.291693 0.706463 1.867239 22 1 0 -0.302517 0.690728 2.331513 23 1 0 -1.791363 1.627816 2.172033 24 1 0 -1.845770 -0.119261 2.309649 25 6 0 -2.741650 2.437428 -0.279162 26 1 0 -3.560928 2.765020 -0.920850 27 1 0 -3.030249 2.669734 0.749106 28 6 0 -1.499953 3.311731 -0.684118 29 1 0 -1.339897 3.179595 -1.758165 30 1 0 -1.695147 4.362403 -0.462644 31 6 0 0.102851 1.460460 -0.244669 32 1 0 0.001685 1.279891 -1.318903 33 6 0 -0.376063 2.774422 0.086757 34 6 0 0.109737 3.529453 1.250296 35 1 0 -0.680680 4.132290 1.705571 36 1 0 0.628894 2.925501 1.993300 37 1 0 0.841277 4.251631 0.847688 38 6 0 1.493739 1.047346 0.258712 39 1 0 1.425976 0.460644 1.177810 40 7 0 -6.409834 -3.177264 -0.229129 41 1 0 -7.048271 -3.041582 -1.004093 42 1 0 -6.069200 -4.129845 -0.297670 43 1 0 -6.965527 -3.129588 0.617723 44 1 0 -4.073240 -2.086746 -0.433082 45 1 0 2.064601 1.943762 0.519145 46 6 0 2.298283 0.251217 -0.782090 47 1 0 1.796330 -0.695778 -0.993360 48 1 0 2.323816 0.815624 -1.723281 49 6 0 3.713480 -0.015284 -0.319391 50 6 0 4.690041 1.102268 -0.550943 51 1 0 4.349198 2.036656 -0.089999 52 1 0 5.684490 0.895204 -0.157601 53 1 0 4.791550 1.299066 -1.624458 54 6 0 4.002972 -1.195585 0.248566 55 1 0 3.212690 -1.941122 0.316887 56 6 0 5.313827 -1.637414 0.795169 57 1 0 5.212685 -1.993228 1.821866 58 1 0 6.079498 -0.865733 0.765993 59 17 0 5.955513 -3.042074 -0.140114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559628 0.1069219 0.0880302 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2453314257 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000000 -0.000028 0.000197 Rot= 1.000000 0.000040 0.000026 -0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98375298 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18959327D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048850 -0.000110433 -0.000028247 2 6 0.000146470 -0.000248258 -0.000090222 3 6 0.000475040 -0.000007285 0.000024443 4 6 -0.000294546 0.000019847 -0.000056715 5 6 -0.000168413 -0.000025951 0.000017770 6 6 0.000236274 0.000065126 0.000107979 7 1 0.000001050 0.000057952 0.000001112 8 1 -0.000032526 0.000058822 0.000041619 9 1 0.000132317 0.000033872 0.000104286 10 1 -0.000019777 -0.000034179 -0.000043258 11 1 0.000005340 0.000002762 0.000049099 12 1 -0.000053470 -0.000032230 -0.000017961 13 6 -0.000173322 -0.000736528 -0.000009084 14 1 -0.000017986 0.000047598 -0.000020340 15 1 0.000217595 0.000443516 0.000022799 16 1 -0.000057579 0.000205791 0.000024150 17 6 -0.000496919 0.000400116 -0.000456474 18 1 0.000178325 -0.000249927 0.000031257 19 1 -0.000115372 -0.000064875 -0.000052349 20 1 0.000382559 -0.000084067 0.000446003 21 6 -0.000072831 -0.000123220 0.000073040 22 1 0.000022874 -0.000055533 -0.000080261 23 1 -0.000106587 0.000164873 0.000014060 24 1 -0.000046018 -0.000098425 0.000071357 25 6 -0.000042352 0.000089195 -0.000185021 26 1 -0.000043628 0.000031848 -0.000015858 27 1 -0.000015550 0.000066898 0.000074218 28 6 0.000097171 -0.000190155 -0.000584619 29 1 -0.000156357 0.000093945 0.000415093 30 1 0.000025150 -0.000003029 0.000019171 31 6 -0.000288078 0.000115483 -0.000433030 32 1 -0.000049629 0.000143138 0.000277455 33 6 0.000064961 -0.000256080 0.000015822 34 6 -0.000128139 0.000213585 0.000403147 35 1 0.000337568 -0.000091973 -0.000172002 36 1 -0.000137553 0.000183491 -0.000247904 37 1 -0.000046233 -0.000166500 0.000048560 38 6 -0.000074101 0.000533655 -0.000310369 39 1 -0.000067578 -0.000403484 0.000562123 40 7 0.000537128 0.000178838 0.000737689 41 1 -0.000564652 0.000069099 -0.000706462 42 1 0.000143424 -0.000294185 -0.000119027 43 1 -0.000128969 0.000058071 0.000135005 44 1 0.000052062 0.000069759 -0.000030220 45 1 0.000118037 0.000024909 -0.000023569 46 6 0.000118792 0.000303934 -0.000194722 47 1 -0.000076482 -0.000169273 -0.000038673 48 1 -0.000030257 -0.000092144 0.000072847 49 6 0.000339695 0.000482310 -0.000206457 50 6 0.000082569 0.000319457 0.000547777 51 1 -0.000100580 -0.000113278 -0.000198892 52 1 -0.000062341 -0.000104412 -0.000313690 53 1 -0.000108612 -0.000303051 0.000379122 54 6 0.000277448 -0.000094768 0.000068561 55 1 -0.000077676 -0.000148429 0.000116812 56 6 -0.000333597 -0.000184221 0.000302012 57 1 0.000039709 0.000174242 -0.000078801 58 1 -0.000001015 0.000080214 0.000016282 59 17 0.000206020 -0.000246453 -0.000506444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737689 RMS 0.000227666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt444 Step number 1 out of a maximum of 20 Point Number: 444 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14584 NET REACTION COORDINATE UP TO THIS POINT = 63.29270 # OF POINTS ALONG THE PATH = 444 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.681743 0.025219 -0.331752 2 6 0 -2.429939 0.961532 -0.468169 3 6 0 -1.190705 0.528796 0.352433 4 6 0 -0.822469 -0.920477 0.007068 5 6 0 -2.020002 -1.853800 0.224507 6 6 0 -3.220057 -1.419142 -0.601920 7 1 0 -2.132850 0.833342 -1.520190 8 1 0 -0.528419 -0.979878 -1.046981 9 1 0 0.030377 -1.252428 0.606830 10 1 0 -1.713047 -2.863847 -0.064892 11 1 0 -2.277347 -1.916394 1.286814 12 1 0 -2.962203 -1.507293 -1.666720 13 6 0 -4.695757 0.393436 -1.427514 14 1 0 -4.225248 0.451124 -2.414825 15 1 0 -5.465396 -0.380366 -1.472920 16 1 0 -5.203843 1.341631 -1.230730 17 6 0 -4.409602 0.118819 1.015889 18 1 0 -4.730728 1.140060 1.239001 19 1 0 -5.307179 -0.502747 0.967148 20 1 0 -3.819927 -0.238689 1.861549 21 6 0 -1.292263 0.705656 1.867455 22 1 0 -0.302925 0.689175 2.330943 23 1 0 -1.791237 1.627687 2.171829 24 1 0 -1.847064 -0.119888 2.309595 25 6 0 -2.742145 2.437031 -0.280929 26 1 0 -3.560903 2.763780 -0.924284 27 1 0 -3.032397 2.670705 0.747080 28 6 0 -1.500167 3.311646 -0.685057 29 1 0 -1.341614 3.181157 -1.758181 30 1 0 -1.695199 4.362058 -0.462087 31 6 0 0.101557 1.460734 -0.245305 32 1 0 -0.000305 1.281656 -1.318665 33 6 0 -0.376685 2.774355 0.086309 34 6 0 0.110091 3.530103 1.249360 35 1 0 -0.677452 4.135969 1.703114 36 1 0 0.626627 2.925297 1.992435 37 1 0 0.845191 4.248467 0.847031 38 6 0 1.492727 1.048195 0.258747 39 1 0 1.424150 0.458074 1.177747 40 7 0 -6.409903 -3.175827 -0.226765 41 1 0 -7.052775 -3.042534 -1.001116 42 1 0 -6.067557 -4.128568 -0.295645 43 1 0 -6.964571 -3.128735 0.621345 44 1 0 -4.072350 -2.086663 -0.432877 45 1 0 2.064055 1.943883 0.521447 46 6 0 2.299704 0.253432 -0.782687 47 1 0 1.797768 -0.693627 -0.996437 48 1 0 2.327034 0.818901 -1.722803 49 6 0 3.714374 -0.014031 -0.316917 50 6 0 4.690967 1.103625 -0.545838 51 1 0 4.331860 2.044607 -0.113418 52 1 0 5.676562 0.910500 -0.125359 53 1 0 4.817416 1.278223 -1.619490 54 6 0 4.002217 -1.196103 0.249206 55 1 0 3.211299 -1.941765 0.315080 56 6 0 5.311792 -1.639804 0.797134 57 1 0 5.209628 -1.996635 1.822679 58 1 0 6.077629 -0.867168 0.770764 59 17 0 5.956400 -3.042366 -0.143498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559267 0.1069155 0.0880241 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1165526606 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000032 0.000009 0.000118 Rot= 1.000000 0.000033 0.000011 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98375815 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19036388D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060714 -0.000096771 -0.000112164 2 6 -0.000215202 0.000147431 0.000018408 3 6 -0.000302204 0.000020227 0.000018409 4 6 0.000385116 -0.000017712 0.000224401 5 6 0.000136623 0.000086508 0.000132919 6 6 -0.000102654 -0.000051952 -0.000205969 7 1 -0.000016839 -0.000037942 -0.000009967 8 1 -0.000000950 -0.000039498 0.000002706 9 1 -0.000226256 0.000013112 -0.000203045 10 1 -0.000001105 -0.000029358 0.000012564 11 1 -0.000000760 -0.000021591 -0.000102480 12 1 0.000047147 0.000077428 0.000131197 13 6 0.000273609 0.000213302 -0.000092453 14 1 -0.000015299 -0.000018197 0.000073789 15 1 -0.000313363 -0.000257338 0.000006631 16 1 0.000110850 0.000014420 0.000042732 17 6 0.000564913 -0.000357142 0.000404092 18 1 -0.000174714 0.000313969 0.000024953 19 1 0.000005300 -0.000007215 0.000073131 20 1 -0.000394807 0.000050153 -0.000553338 21 6 0.000001940 0.000056278 -0.000162927 22 1 0.000079270 -0.000035970 0.000112526 23 1 -0.000068073 0.000082239 0.000028877 24 1 0.000037397 -0.000008467 -0.000004865 25 6 -0.000094907 0.000024626 0.000066059 26 1 0.000141476 -0.000043609 0.000116898 27 1 0.000079650 -0.000079096 -0.000205008 28 6 -0.000168777 0.000168190 0.000396850 29 1 0.000141911 -0.000091434 -0.000380005 30 1 -0.000042217 -0.000001131 -0.000045927 31 6 0.000288499 -0.000137122 0.000447789 32 1 0.000019061 -0.000125227 -0.000365367 33 6 -0.000101860 0.000315362 0.000039568 34 6 0.000056716 -0.000150156 -0.000219151 35 1 -0.000174398 0.000216874 0.000051918 36 1 0.000061352 -0.000084721 0.000168113 37 1 0.000009973 -0.000068011 -0.000083835 38 6 0.000219067 -0.000411597 0.000187649 39 1 0.000031780 0.000314851 -0.000410795 40 7 -0.000604274 -0.000042852 -0.000333039 41 1 0.000578094 -0.000187270 0.000536736 42 1 -0.000117229 0.000270592 -0.000053478 43 1 0.000127192 -0.000028973 -0.000100676 44 1 -0.000163524 -0.000057058 0.000079850 45 1 -0.000077045 -0.000045954 -0.000010925 46 6 -0.000063403 -0.000002718 0.000265468 47 1 0.000087885 0.000123786 0.000035902 48 1 0.000000562 0.000071156 -0.000080011 49 6 -0.000059180 -0.000116386 -0.000012572 50 6 -0.000289582 0.000184153 0.000807107 51 1 0.000114534 -0.000075758 -0.000135175 52 1 0.000172266 -0.000123131 -0.000036256 53 1 -0.000080905 -0.000042989 -0.000345720 54 6 0.000006958 0.000039642 -0.000001446 55 1 0.000067806 0.000088371 0.000038882 56 6 0.000335103 0.000220962 -0.000494851 57 1 0.000018467 -0.000291373 0.000187403 58 1 -0.000260299 -0.000320360 -0.000054185 59 17 -0.000131403 0.000392447 0.000082102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807107 RMS 0.000202917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt445 Step number 1 out of a maximum of 20 Point Number: 445 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13675 NET REACTION COORDINATE UP TO THIS POINT = 63.42945 # OF POINTS ALONG THE PATH = 445 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.681481 0.023966 -0.333078 2 6 0 -2.430363 0.961232 -0.469035 3 6 0 -1.191425 0.529466 0.352801 4 6 0 -0.821671 -0.919659 0.008439 5 6 0 -2.018900 -1.853607 0.225680 6 6 0 -3.219565 -1.420771 -0.601713 7 1 0 -2.132467 0.831533 -1.520704 8 1 0 -0.527740 -0.979567 -1.045572 9 1 0 0.030499 -1.251777 0.607534 10 1 0 -1.711289 -2.863774 -0.062823 11 1 0 -2.277035 -1.916268 1.287540 12 1 0 -2.960728 -1.509211 -1.665894 13 6 0 -4.694724 0.391278 -1.429501 14 1 0 -4.223742 0.448352 -2.416405 15 1 0 -5.464329 -0.383661 -1.474647 16 1 0 -5.202569 1.339060 -1.232906 17 6 0 -4.409264 0.118169 1.014301 18 1 0 -4.732051 1.139864 1.236934 19 1 0 -5.306717 -0.503674 0.965834 20 1 0 -3.821301 -0.240790 1.858121 21 6 0 -1.292841 0.708049 1.867372 22 1 0 -0.303616 0.692225 2.332131 23 1 0 -1.792690 1.630396 2.170409 24 1 0 -1.847440 -0.117344 2.310621 25 6 0 -2.742030 2.436703 -0.283159 26 1 0 -3.560505 2.763330 -0.925820 27 1 0 -3.031569 2.670347 0.744334 28 6 0 -1.500049 3.310999 -0.687617 29 1 0 -1.338774 3.177988 -1.761250 30 1 0 -1.696028 4.361767 -0.467303 31 6 0 0.102961 1.460793 -0.244484 32 1 0 0.002474 1.279305 -1.318529 33 6 0 -0.376619 2.775025 0.085284 34 6 0 0.109269 3.531500 1.247975 35 1 0 -0.678172 4.141111 1.699026 36 1 0 0.622691 2.926756 1.994087 37 1 0 0.847348 4.246957 0.845111 38 6 0 1.493650 1.048418 0.260807 39 1 0 1.424348 0.459146 1.178878 40 7 0 -6.411676 -3.174885 -0.222904 41 1 0 -7.052407 -3.041036 -0.996681 42 1 0 -6.070589 -4.127561 -0.291458 43 1 0 -6.965531 -3.126882 0.625148 44 1 0 -4.072218 -2.088096 -0.430625 45 1 0 2.063956 1.944248 0.524271 46 6 0 2.300678 0.254746 -0.779967 47 1 0 1.798190 -0.691292 -0.995431 48 1 0 2.330007 0.821411 -1.719646 49 6 0 3.714086 -0.014229 -0.312654 50 6 0 4.690568 1.104052 -0.537238 51 1 0 4.321255 2.048413 -0.121740 52 1 0 5.670339 0.918787 -0.098669 53 1 0 4.834321 1.268081 -1.611711 54 6 0 4.002148 -1.197450 0.250202 55 1 0 3.211871 -1.943282 0.314127 56 6 0 5.311945 -1.642747 0.795434 57 1 0 5.210507 -2.005790 1.819956 58 1 0 6.076479 -0.870640 0.770791 59 17 0 5.955351 -3.041308 -0.148371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559317 0.1069286 0.0880277 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2080202478 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000046 -0.000062 0.000153 Rot= 1.000000 0.000046 0.000015 0.000001 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98376322 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19022744D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086540 -0.000022358 0.000016401 2 6 0.000212034 -0.000153368 -0.000144318 3 6 0.000181694 -0.000015658 -0.000016087 4 6 -0.000297520 -0.000024967 -0.000121447 5 6 -0.000053122 -0.000035833 -0.000069129 6 6 0.000044121 0.000072195 0.000249158 7 1 0.000026161 0.000043128 0.000014108 8 1 0.000009638 -0.000002588 -0.000033915 9 1 0.000179323 -0.000024302 0.000154973 10 1 0.000020296 0.000007717 -0.000009313 11 1 0.000002966 0.000032801 0.000078476 12 1 -0.000042338 -0.000065445 -0.000069705 13 6 0.000003604 -0.000424982 -0.000020545 14 1 0.000017555 0.000009045 -0.000037819 15 1 -0.000008660 0.000156085 0.000004783 16 1 -0.000099400 0.000269972 0.000023076 17 6 -0.000529004 0.000210068 -0.000400612 18 1 0.000137954 -0.000178563 0.000027892 19 1 -0.000054034 0.000021457 -0.000042757 20 1 0.000357275 -0.000081866 0.000467822 21 6 -0.000122671 0.000004730 0.000203392 22 1 -0.000139758 0.000004934 -0.000100312 23 1 0.000043615 -0.000088326 0.000018577 24 1 0.000053580 0.000096197 -0.000065837 25 6 0.000212001 -0.000088436 -0.000060044 26 1 -0.000187817 0.000065259 -0.000164103 27 1 -0.000067259 0.000082167 0.000207562 28 6 0.000146284 -0.000195380 -0.000382229 29 1 -0.000125365 0.000065265 0.000344561 30 1 0.000032994 -0.000000764 0.000006489 31 6 -0.000200281 0.000157843 -0.000218806 32 1 -0.000023911 0.000104058 0.000225721 33 6 0.000004237 -0.000178253 -0.000088778 34 6 -0.000153920 0.000230467 0.000218315 35 1 0.000271217 -0.000120950 -0.000183402 36 1 -0.000069809 0.000118553 -0.000130323 37 1 -0.000069011 -0.000161666 0.000043359 38 6 -0.000194640 0.000216031 -0.000107127 39 1 -0.000015563 -0.000158986 0.000217953 40 7 0.000440829 -0.000002402 0.000489589 41 1 -0.000418994 0.000080708 -0.000515571 42 1 0.000095266 -0.000113088 -0.000064511 43 1 -0.000128280 0.000047250 0.000139869 44 1 0.000127519 0.000082386 -0.000124016 45 1 0.000038212 0.000084456 0.000020937 46 6 0.000087247 -0.000009125 -0.000064200 47 1 0.000019464 -0.000062800 -0.000032811 48 1 -0.000007627 -0.000021184 0.000058993 49 6 0.000070431 0.000113119 -0.000046865 50 6 0.000285069 0.000279698 -0.000021971 51 1 0.000108969 -0.000014616 -0.000019986 52 1 -0.000132050 -0.000016802 -0.000173524 53 1 -0.000189246 -0.000182917 0.000409751 54 6 -0.000020524 -0.000038349 0.000030204 55 1 -0.000176886 -0.000127196 0.000011456 56 6 -0.000373462 -0.000477397 0.000590845 57 1 0.000046144 0.000299845 -0.000312436 58 1 0.000378792 0.000285952 0.000074097 59 17 0.000160124 -0.000152821 -0.000505858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590845 RMS 0.000182519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt446 Step number 1 out of a maximum of 20 Point Number: 446 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13715 NET REACTION COORDINATE UP TO THIS POINT = 63.56659 # OF POINTS ALONG THE PATH = 446 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.680544 0.023201 -0.333823 2 6 0 -2.429201 0.960077 -0.470350 3 6 0 -1.190936 0.529625 0.352641 4 6 0 -0.821055 -0.920034 0.010078 5 6 0 -2.018098 -1.853692 0.227660 6 6 0 -3.217931 -1.421483 -0.600670 7 1 0 -2.130544 0.830064 -1.521686 8 1 0 -0.525881 -0.981201 -1.043581 9 1 0 0.031213 -1.250726 0.610894 10 1 0 -1.709995 -2.864023 -0.059510 11 1 0 -2.276610 -1.914725 1.289688 12 1 0 -2.958758 -1.511495 -1.664844 13 6 0 -4.693430 0.388794 -1.431277 14 1 0 -4.222005 0.444868 -2.418088 15 1 0 -5.462745 -0.385959 -1.475954 16 1 0 -5.202384 1.337213 -1.236804 17 6 0 -4.410196 0.118451 1.012818 18 1 0 -4.732867 1.139885 1.233858 19 1 0 -5.307065 -0.504005 0.964288 20 1 0 -3.821535 -0.237461 1.859021 21 6 0 -1.294643 0.709342 1.867205 22 1 0 -0.305941 0.695132 2.332210 23 1 0 -1.795402 1.631104 2.169448 24 1 0 -1.848567 -0.116138 2.310212 25 6 0 -2.742071 2.435643 -0.285892 26 1 0 -3.560054 2.760964 -0.931025 27 1 0 -3.033755 2.670944 0.741224 28 6 0 -1.500135 3.309991 -0.690300 29 1 0 -1.339394 3.176050 -1.763017 30 1 0 -1.696414 4.360964 -0.471180 31 6 0 0.102087 1.461042 -0.244048 32 1 0 0.002398 1.279695 -1.317647 33 6 0 -0.377569 2.775221 0.084007 34 6 0 0.107340 3.533375 1.246039 35 1 0 -0.679788 4.143701 1.695063 36 1 0 0.619890 2.929621 1.992979 37 1 0 0.846223 4.247605 0.842948 38 6 0 1.492640 1.049566 0.262630 39 1 0 1.422853 0.459242 1.180708 40 7 0 -6.412688 -3.171946 -0.218649 41 1 0 -7.056439 -3.037945 -0.991597 42 1 0 -6.072257 -4.125167 -0.287501 43 1 0 -6.965707 -3.123338 0.630368 44 1 0 -4.070233 -2.088803 -0.430594 45 1 0 2.062292 1.945863 0.527202 46 6 0 2.301743 0.256458 -0.777911 47 1 0 1.799344 -0.689476 -0.995022 48 1 0 2.332338 0.824143 -1.716880 49 6 0 3.714648 -0.013739 -0.308951 50 6 0 4.692265 1.104914 -0.528152 51 1 0 4.326339 2.046401 -0.104457 52 1 0 5.672257 0.914770 -0.094285 53 1 0 4.831790 1.275404 -1.600512 54 6 0 4.001002 -1.199327 0.250168 55 1 0 3.209820 -1.945208 0.309471 56 6 0 5.309550 -1.647133 0.797322 57 1 0 5.205692 -2.013473 1.819364 58 1 0 6.075210 -0.874047 0.779521 59 17 0 5.956398 -3.040607 -0.154355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559916 0.1069256 0.0880265 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2159706934 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000065 0.000003 0.000238 Rot= 1.000000 0.000037 0.000020 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98377684 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19115810D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003103 -0.000088010 -0.000016470 2 6 -0.000138219 0.000088678 0.000040821 3 6 -0.000088207 -0.000045520 0.000090427 4 6 0.000217310 0.000057328 0.000123859 5 6 0.000020250 0.000010424 0.000136634 6 6 0.000012729 -0.000012133 -0.000106643 7 1 -0.000026770 -0.000018862 -0.000028158 8 1 -0.000008451 0.000014013 0.000004258 9 1 -0.000112404 0.000002480 -0.000083353 10 1 -0.000021760 -0.000037334 -0.000005571 11 1 -0.000002172 -0.000019458 -0.000035621 12 1 0.000010545 0.000041332 0.000036248 13 6 -0.000024796 0.000122725 -0.000061135 14 1 0.000021460 -0.000013419 -0.000010848 15 1 -0.000140118 -0.000043389 0.000010014 16 1 0.000155017 -0.000097116 0.000023155 17 6 0.000359412 -0.000104379 0.000122556 18 1 -0.000087508 0.000192679 0.000018072 19 1 -0.000046574 -0.000042459 0.000005918 20 1 -0.000149987 -0.000018980 -0.000194540 21 6 0.000042276 0.000012470 -0.000136056 22 1 0.000074578 -0.000033620 0.000077770 23 1 -0.000065881 0.000093189 -0.000004617 24 1 -0.000036601 -0.000085335 0.000040428 25 6 -0.000212548 0.000066141 -0.000085746 26 1 0.000134528 -0.000043910 0.000150805 27 1 0.000061312 -0.000059173 -0.000147294 28 6 -0.000084816 0.000083992 0.000077563 29 1 0.000064720 -0.000024607 -0.000181274 30 1 -0.000002512 -0.000006115 0.000007994 31 6 0.000155671 -0.000128766 0.000072055 32 1 0.000011758 -0.000042335 -0.000125034 33 6 -0.000028021 0.000154714 0.000045383 34 6 -0.000002681 0.000025453 -0.000102538 35 1 -0.000033883 0.000104132 0.000000754 36 1 0.000024526 -0.000022729 0.000088457 37 1 -0.000008304 -0.000081120 -0.000019557 38 6 0.000117716 -0.000001466 0.000057924 39 1 0.000000150 0.000086580 -0.000106512 40 7 -0.000424477 0.000048727 -0.000092048 41 1 0.000354549 -0.000137026 0.000252053 42 1 -0.000047802 0.000119365 -0.000068770 43 1 0.000103810 -0.000017866 -0.000045298 44 1 -0.000100866 -0.000062914 0.000038281 45 1 -0.000062973 -0.000102993 -0.000032464 46 6 0.000001464 0.000072855 0.000101618 47 1 0.000062698 0.000062742 -0.000006141 48 1 0.000001015 -0.000010113 0.000025692 49 6 -0.000054263 -0.000006774 0.000068430 50 6 -0.000397475 -0.000166252 0.000626087 51 1 -0.000047898 0.000245436 0.000070707 52 1 0.000381325 -0.000152535 0.000015752 53 1 0.000034080 0.000057662 -0.000576635 54 6 0.000012025 -0.000070000 0.000125737 55 1 0.000071462 0.000052592 0.000014309 56 6 0.000312000 0.000291199 -0.000378864 57 1 -0.000030455 -0.000241429 0.000175437 58 1 -0.000286125 -0.000314010 -0.000065953 59 17 -0.000040734 0.000245239 -0.000028058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626087 RMS 0.000135899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt447 Step number 1 out of a maximum of 20 Point Number: 447 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14023 NET REACTION COORDINATE UP TO THIS POINT = 63.70682 # OF POINTS ALONG THE PATH = 447 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.680544 0.022015 -0.334692 2 6 0 -2.429631 0.959504 -0.470603 3 6 0 -1.191276 0.529418 0.353216 4 6 0 -0.820460 -0.919809 0.010904 5 6 0 -2.017624 -1.853917 0.228891 6 6 0 -3.217623 -1.422928 -0.600584 7 1 0 -2.130507 0.828108 -1.521819 8 1 0 -0.525829 -0.980778 -1.042756 9 1 0 0.031405 -1.250715 0.610990 10 1 0 -1.709453 -2.864647 -0.056841 11 1 0 -2.276778 -1.914148 1.290647 12 1 0 -2.957399 -1.512874 -1.664307 13 6 0 -4.692648 0.387104 -1.432805 14 1 0 -4.220568 0.441488 -2.419485 15 1 0 -5.462266 -0.387568 -1.476943 16 1 0 -5.199972 1.335034 -1.238646 17 6 0 -4.409471 0.118790 1.011795 18 1 0 -4.734216 1.140965 1.230986 19 1 0 -5.306161 -0.504517 0.963713 20 1 0 -3.822311 -0.237021 1.857582 21 6 0 -1.294729 0.709622 1.867311 22 1 0 -0.306319 0.696032 2.333836 23 1 0 -1.796588 1.631974 2.167634 24 1 0 -1.849274 -0.115705 2.311060 25 6 0 -2.742437 2.435200 -0.287721 26 1 0 -3.560107 2.760200 -0.931687 27 1 0 -3.033135 2.670064 0.738851 28 6 0 -1.500200 3.310013 -0.691681 29 1 0 -1.337697 3.176405 -1.765053 30 1 0 -1.696680 4.360776 -0.472109 31 6 0 0.102669 1.460903 -0.243885 32 1 0 0.003759 1.278028 -1.317789 33 6 0 -0.377326 2.775673 0.083189 34 6 0 0.106850 3.534805 1.244878 35 1 0 -0.682420 4.143749 1.694040 36 1 0 0.620954 2.932467 1.992580 37 1 0 0.843664 4.251246 0.841331 38 6 0 1.493218 1.050979 0.263493 39 1 0 1.422601 0.462382 1.182194 40 7 0 -6.413693 -3.170582 -0.216346 41 1 0 -7.054407 -3.033869 -0.989101 42 1 0 -6.075855 -4.124298 -0.285257 43 1 0 -6.966689 -3.120534 0.631931 44 1 0 -4.070116 -2.090670 -0.429142 45 1 0 2.062241 1.947439 0.526826 46 6 0 2.301997 0.257368 -0.776151 47 1 0 1.798681 -0.688092 -0.993048 48 1 0 2.333065 0.824396 -1.715545 49 6 0 3.714535 -0.013715 -0.307284 50 6 0 4.692265 1.105437 -0.522797 51 1 0 4.344082 2.038337 -0.064252 52 1 0 5.682244 0.898971 -0.119187 53 1 0 4.807403 1.305472 -1.595156 54 6 0 4.000786 -1.200331 0.249800 55 1 0 3.209943 -1.946388 0.307172 56 6 0 5.308873 -1.648962 0.795995 57 1 0 5.203422 -2.021205 1.817799 58 1 0 6.072945 -0.876823 0.779864 59 17 0 5.956246 -3.040175 -0.156469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559723 0.1069324 0.0880266 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2094570287 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000008 0.000013 0.000098 Rot= 1.000000 -0.000004 0.000005 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98377769 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19062750D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218994 -0.000032842 0.000069533 2 6 0.000255578 -0.000133369 -0.000315356 3 6 0.000157134 0.000011646 -0.000121462 4 6 -0.000389569 -0.000071091 -0.000065575 5 6 -0.000017043 0.000059004 -0.000086823 6 6 -0.000004978 -0.000047457 0.000344760 7 1 0.000027790 0.000065073 0.000068070 8 1 0.000013526 -0.000038964 -0.000089440 9 1 0.000218115 -0.000038965 0.000177249 10 1 0.000023186 -0.000007920 -0.000048513 11 1 -0.000003056 0.000017079 0.000067751 12 1 -0.000065536 -0.000070261 -0.000061942 13 6 0.000287077 -0.000633016 -0.000134035 14 1 -0.000026997 0.000042467 0.000042779 15 1 -0.000110776 0.000051783 0.000011916 16 1 -0.000274558 0.000574883 0.000038974 17 6 -0.000809326 0.000255527 -0.000378825 18 1 0.000210176 -0.000382209 0.000013588 19 1 0.000028705 0.000092226 -0.000000607 20 1 0.000354872 -0.000057468 0.000397063 21 6 -0.000276486 0.000173383 0.000286038 22 1 -0.000128413 0.000001155 -0.000119605 23 1 0.000121950 -0.000175583 0.000063471 24 1 0.000127658 0.000159350 -0.000104723 25 6 0.000576334 -0.000181499 -0.000056273 26 1 -0.000321372 0.000131801 -0.000296376 27 1 -0.000133372 0.000146658 0.000385795 28 6 0.000090433 -0.000250533 -0.000307203 29 1 -0.000116481 0.000038432 0.000351550 30 1 -0.000038311 0.000043849 -0.000038904 31 6 -0.000095166 0.000274828 -0.000142036 32 1 -0.000051645 0.000086001 0.000189565 33 6 -0.000139794 -0.000186445 -0.000136866 34 6 -0.000200002 0.000256495 0.000263523 35 1 0.000367286 -0.000168471 -0.000181657 36 1 -0.000121967 0.000133130 -0.000175061 37 1 -0.000091560 -0.000186201 0.000044582 38 6 -0.000209933 -0.000018310 -0.000041054 39 1 0.000095593 -0.000115694 0.000072749 40 7 0.000668861 0.000065433 0.000659947 41 1 -0.000601420 0.000076259 -0.000826508 42 1 0.000085489 -0.000163745 -0.000090067 43 1 -0.000168167 0.000031964 0.000301711 44 1 0.000201552 0.000181721 -0.000156976 45 1 0.000058290 0.000166423 0.000039485 46 6 -0.000008126 -0.000048072 0.000026726 47 1 0.000105022 -0.000002874 0.000001590 48 1 -0.000010534 0.000005878 0.000083811 49 6 0.000096833 0.000014349 -0.000154856 50 6 0.000068164 0.000632764 -0.000240925 51 1 -0.000012758 -0.000184981 -0.000167622 52 1 0.000152627 -0.000167475 -0.000056783 53 1 -0.000258153 -0.000362209 0.000802152 54 6 -0.000106963 0.000047195 -0.000103804 55 1 -0.000064610 -0.000024731 0.000025549 56 6 -0.000641383 -0.001097834 0.001033510 57 1 0.000165892 0.000636533 -0.000849804 58 1 0.000576240 0.000503913 0.000181866 59 17 0.000145075 -0.000128983 -0.000495624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097834 RMS 0.000277407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt448 Step number 1 out of a maximum of 20 Point Number: 448 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14617 NET REACTION COORDINATE UP TO THIS POINT = 63.85299 # OF POINTS ALONG THE PATH = 448 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679581 0.021923 -0.334817 2 6 0 -2.428634 0.959503 -0.471814 3 6 0 -1.190918 0.530472 0.353126 4 6 0 -0.819992 -0.919700 0.013042 5 6 0 -2.016892 -1.853637 0.229976 6 6 0 -3.216073 -1.422829 -0.599844 7 1 0 -2.129036 0.828194 -1.522646 8 1 0 -0.523348 -0.982605 -1.040235 9 1 0 0.031369 -1.249408 0.615658 10 1 0 -1.708037 -2.864005 -0.056091 11 1 0 -2.276757 -1.914091 1.291520 12 1 0 -2.955824 -1.513519 -1.663685 13 6 0 -4.691983 0.385657 -1.433635 14 1 0 -4.220015 0.439769 -2.420233 15 1 0 -5.461376 -0.389440 -1.477279 16 1 0 -5.201650 1.334904 -1.241922 17 6 0 -4.410866 0.118138 1.011094 18 1 0 -4.733294 1.139423 1.231110 19 1 0 -5.307490 -0.504325 0.962495 20 1 0 -3.822855 -0.237040 1.857619 21 6 0 -1.295980 0.712702 1.867368 22 1 0 -0.307714 0.699971 2.333287 23 1 0 -1.798031 1.634239 2.168052 24 1 0 -1.849470 -0.112676 2.311256 25 6 0 -2.742067 2.435052 -0.289143 26 1 0 -3.559730 2.759108 -0.935528 27 1 0 -3.035325 2.671567 0.737585 28 6 0 -1.500519 3.309281 -0.693515 29 1 0 -1.338543 3.173503 -1.765994 30 1 0 -1.698014 4.360567 -0.476640 31 6 0 0.102665 1.461893 -0.243165 32 1 0 0.004002 1.278919 -1.316664 33 6 0 -0.378348 2.776075 0.082608 34 6 0 0.104714 3.536045 1.244211 35 1 0 -0.684800 4.142100 1.694531 36 1 0 0.621022 2.934897 1.990371 37 1 0 0.838883 4.254678 0.840684 38 6 0 1.492828 1.051292 0.265120 39 1 0 1.423830 0.462529 1.183971 40 7 0 -6.413138 -3.170103 -0.215191 41 1 0 -7.056030 -3.031471 -0.988416 42 1 0 -6.077912 -4.125195 -0.285660 43 1 0 -6.966257 -3.119701 0.633958 44 1 0 -4.068222 -2.090108 -0.430236 45 1 0 2.061616 1.948595 0.528053 46 6 0 2.301645 0.256979 -0.774002 47 1 0 1.799369 -0.688984 -0.989775 48 1 0 2.331811 0.823557 -1.713472 49 6 0 3.714403 -0.014515 -0.306169 50 6 0 4.692539 1.104506 -0.519576 51 1 0 4.360879 2.029362 -0.031822 52 1 0 5.690977 0.881584 -0.144193 53 1 0 4.781261 1.325022 -1.588621 54 6 0 4.000349 -1.201647 0.249423 55 1 0 3.209451 -1.947286 0.305517 56 6 0 5.307791 -1.651925 0.797098 57 1 0 5.201346 -2.021236 1.816430 58 1 0 6.073485 -0.878352 0.785932 59 17 0 5.957106 -3.039695 -0.159549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559817 0.1069320 0.0880267 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2443528135 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000067 -0.000006 0.000113 Rot= 1.000000 0.000011 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98378441 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19094357D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198433 0.000013062 -0.000100091 2 6 -0.000099820 -0.000077703 0.000286148 3 6 -0.000084879 -0.000020285 0.000086253 4 6 0.000199928 0.000117286 0.000049065 5 6 -0.000015143 0.000005882 0.000115164 6 6 0.000081599 0.000149355 -0.000203345 7 1 -0.000020518 -0.000015746 -0.000060514 8 1 -0.000013694 0.000073140 0.000091207 9 1 -0.000091047 0.000022674 -0.000088688 10 1 -0.000003376 -0.000063048 -0.000009952 11 1 -0.000003041 -0.000009339 0.000096428 12 1 0.000019586 0.000033685 0.000021297 13 6 -0.000257783 0.000258769 0.000001428 14 1 0.000045783 -0.000021140 -0.000049061 15 1 -0.000021361 0.000079388 0.000012132 16 1 0.000350948 -0.000415086 0.000039522 17 6 0.000591522 -0.000169658 -0.000106377 18 1 -0.000187992 0.000441389 0.000056811 19 1 -0.000131473 -0.000110767 -0.000042233 20 1 -0.000030802 -0.000098825 0.000007550 21 6 -0.000032178 -0.000156009 -0.000116885 22 1 0.000088985 -0.000017415 0.000064811 23 1 -0.000053346 0.000121515 -0.000039300 24 1 -0.000037102 -0.000080055 0.000026471 25 6 -0.000510582 0.000103420 -0.000011072 26 1 0.000183423 -0.000054524 0.000198625 27 1 0.000146068 -0.000118674 -0.000329989 28 6 -0.000014870 0.000074083 -0.000067843 29 1 0.000051310 0.000012888 -0.000077112 30 1 0.000075235 -0.000052584 0.000042994 31 6 -0.000011053 -0.000256230 -0.000018826 32 1 0.000027596 -0.000022463 -0.000082509 33 6 0.000063371 0.000206510 0.000079355 34 6 -0.000011461 0.000032250 -0.000136376 35 1 -0.000137376 0.000179360 0.000030134 36 1 0.000062432 -0.000104997 0.000152062 37 1 0.000042352 -0.000061273 -0.000069341 38 6 0.000097998 0.000312311 0.000054223 39 1 -0.000134964 0.000025444 0.000051283 40 7 -0.000635404 0.000013244 -0.000162965 41 1 0.000479993 -0.000168133 0.000462265 42 1 -0.000076090 0.000230804 -0.000018107 43 1 0.000216977 -0.000059013 -0.000241877 44 1 -0.000187836 -0.000168501 0.000095225 45 1 -0.000004467 -0.000126837 -0.000053303 46 6 0.000074844 0.000083006 0.000053757 47 1 -0.000104951 -0.000075734 -0.000048057 48 1 0.000027675 -0.000004025 -0.000052141 49 6 0.000017990 0.000239397 -0.000002831 50 6 0.000185249 0.000347528 0.000997702 51 1 0.000151294 -0.000496953 -0.000372832 52 1 -0.000363160 0.000149654 -0.000315992 53 1 0.000133107 0.000056391 -0.000166083 54 6 0.000247401 -0.000131101 0.000108261 55 1 -0.000210400 -0.000209718 0.000031673 56 6 0.000527382 0.001031054 -0.001012252 57 1 -0.000115199 -0.000664573 0.000948780 58 1 -0.000421477 -0.000380280 -0.000120907 59 17 0.000031230 -0.000002799 -0.000083765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031054 RMS 0.000235368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt449 Step number 1 out of a maximum of 20 Point Number: 449 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13694 NET REACTION COORDINATE UP TO THIS POINT = 63.98993 # OF POINTS ALONG THE PATH = 449 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679634 0.021052 -0.336262 2 6 0 -2.428968 0.958613 -0.471983 3 6 0 -1.191619 0.530396 0.353893 4 6 0 -0.819748 -0.919140 0.014186 5 6 0 -2.016638 -1.853392 0.232385 6 6 0 -3.215612 -1.423949 -0.599272 7 1 0 -2.128453 0.826406 -1.522741 8 1 0 -0.523586 -0.981339 -1.038895 9 1 0 0.032100 -1.248039 0.616348 10 1 0 -1.707639 -2.864497 -0.051628 11 1 0 -2.276509 -1.911882 1.294371 12 1 0 -2.954433 -1.516110 -1.662754 13 6 0 -4.690964 0.384143 -1.435793 14 1 0 -4.218381 0.436479 -2.422385 15 1 0 -5.461009 -0.389930 -1.478680 16 1 0 -5.197376 1.332440 -1.243072 17 6 0 -4.409875 0.119190 1.009377 18 1 0 -4.735262 1.141546 1.226990 19 1 0 -5.306167 -0.504818 0.961444 20 1 0 -3.822355 -0.234368 1.857098 21 6 0 -1.297237 0.712179 1.867795 22 1 0 -0.309061 0.700314 2.334659 23 1 0 -1.799814 1.633934 2.167565 24 1 0 -1.850611 -0.113603 2.311356 25 6 0 -2.743054 2.434513 -0.291673 26 1 0 -3.560208 2.758274 -0.937590 27 1 0 -3.035134 2.671240 0.734244 28 6 0 -1.500778 3.309022 -0.695765 29 1 0 -1.337569 3.174051 -1.768371 30 1 0 -1.697667 4.360140 -0.478093 31 6 0 0.101981 1.461349 -0.243413 32 1 0 0.003853 1.277429 -1.316849 33 6 0 -0.378748 2.776337 0.081279 34 6 0 0.103605 3.537702 1.242331 35 1 0 -0.687235 4.144395 1.691342 36 1 0 0.619674 2.937280 1.990182 37 1 0 0.837736 4.256440 0.837934 38 6 0 1.492234 1.052913 0.266290 39 1 0 1.420910 0.465006 1.185910 40 7 0 -6.414140 -3.168117 -0.211931 41 1 0 -7.054634 -3.027728 -0.984858 42 1 0 -6.080723 -4.123304 -0.282063 43 1 0 -6.966898 -3.116603 0.636450 44 1 0 -4.067895 -2.092069 -0.428257 45 1 0 2.060840 1.949838 0.528982 46 6 0 2.302481 0.258103 -0.771767 47 1 0 1.799350 -0.687623 -0.988472 48 1 0 2.334117 0.824341 -1.711429 49 6 0 3.714752 -0.014145 -0.302560 50 6 0 4.692727 1.105962 -0.511399 51 1 0 4.372613 2.023808 -0.003967 52 1 0 5.697362 0.873156 -0.159940 53 1 0 4.765186 1.345262 -1.579605 54 6 0 4.000391 -1.203642 0.249627 55 1 0 3.209368 -1.950637 0.302175 56 6 0 5.307851 -1.654010 0.796188 57 1 0 5.200124 -2.033158 1.815691 58 1 0 6.071775 -0.880972 0.787547 59 17 0 5.958264 -3.039841 -0.163566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559853 0.1069188 0.0880148 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1883534175 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000023 0.000009 0.000138 Rot= 1.000000 0.000017 0.000007 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98378526 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19073260D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250384 -0.000168968 0.000068526 2 6 0.000057160 0.000042820 -0.000373095 3 6 0.000034164 0.000062918 -0.000086945 4 6 -0.000056148 -0.000094722 0.000188002 5 6 0.000063964 -0.000001582 0.000020116 6 6 -0.000115714 -0.000242066 0.000191567 7 1 0.000003913 0.000017633 0.000088207 8 1 0.000011995 -0.000075130 -0.000126116 9 1 -0.000053585 -0.000018273 -0.000032105 10 1 -0.000019151 0.000064398 -0.000002703 11 1 -0.000018285 -0.000010225 -0.000152886 12 1 -0.000015055 0.000009530 0.000046183 13 6 0.000505966 -0.000702830 -0.000092269 14 1 -0.000037237 0.000048868 0.000075571 15 1 -0.000162883 -0.000041513 0.000003502 16 1 -0.000419573 0.000772069 0.000004061 17 6 -0.000497726 0.000179364 0.000135887 18 1 0.000178071 -0.000395511 -0.000028071 19 1 0.000104173 0.000098751 0.000047080 20 1 -0.000042233 0.000060914 -0.000123857 21 6 0.000063542 0.000162658 0.000087524 22 1 -0.000077670 -0.000034642 -0.000047728 23 1 -0.000036593 -0.000000212 0.000027163 24 1 0.000020100 0.000038230 0.000013062 25 6 0.000417012 -0.000114564 -0.000121787 26 1 -0.000136077 0.000035536 -0.000121314 27 1 -0.000112721 0.000088608 0.000292447 28 6 0.000013582 -0.000065697 -0.000027126 29 1 -0.000026281 -0.000028308 0.000059860 30 1 -0.000056939 0.000026923 -0.000027781 31 6 0.000071044 0.000310882 0.000201370 32 1 0.000003962 -0.000015314 -0.000022894 33 6 -0.000137503 -0.000071592 -0.000110602 34 6 -0.000096116 0.000131705 0.000185929 35 1 0.000255002 -0.000093482 -0.000140282 36 1 -0.000121153 0.000157007 -0.000159526 37 1 -0.000086549 -0.000215231 0.000059479 38 6 -0.000064531 -0.000260200 0.000039462 39 1 0.000101782 0.000063496 -0.000153799 40 7 0.000389904 0.000131367 0.000321767 41 1 -0.000347630 0.000017946 -0.000486202 42 1 0.000101784 -0.000164193 -0.000077681 43 1 -0.000162626 0.000026634 0.000280719 44 1 0.000174182 0.000206630 -0.000080118 45 1 0.000008055 0.000166663 0.000018873 46 6 -0.000126702 -0.000126434 0.000197419 47 1 0.000075596 0.000080744 0.000038668 48 1 0.000003607 0.000040951 0.000009045 49 6 -0.000023902 -0.000311357 0.000130400 50 6 0.000335573 0.000387233 -0.000762891 51 1 0.000129449 -0.000371501 -0.000093844 52 1 -0.000332454 0.000154842 0.000069434 53 1 -0.000063115 -0.000259281 0.000961096 54 6 -0.000233386 0.000177494 -0.000235057 55 1 0.000222925 0.000229900 0.000007917 56 6 -0.000560728 -0.001286293 0.001134632 57 1 0.000191681 0.000779130 -0.001115602 58 1 0.000352910 0.000298346 0.000137839 59 17 0.000098784 0.000098928 -0.000340527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286293 RMS 0.000266191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt450 Step number 1 out of a maximum of 20 Point Number: 450 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13722 NET REACTION COORDINATE UP TO THIS POINT = 64.12715 # OF POINTS ALONG THE PATH = 450 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678627 0.019656 -0.336637 2 6 0 -2.428227 0.957895 -0.473919 3 6 0 -1.191301 0.531027 0.353618 4 6 0 -0.819011 -0.919060 0.016070 5 6 0 -2.015601 -1.853471 0.235019 6 6 0 -3.214096 -1.425614 -0.597547 7 1 0 -2.127006 0.824681 -1.524098 8 1 0 -0.522758 -0.983269 -1.037291 9 1 0 0.032308 -1.247506 0.618618 10 1 0 -1.706158 -2.864772 -0.047420 11 1 0 -2.276256 -1.910713 1.296671 12 1 0 -2.951910 -1.518644 -1.660595 13 6 0 -4.689705 0.380280 -1.437714 14 1 0 -4.216885 0.431394 -2.424043 15 1 0 -5.459595 -0.394432 -1.480013 16 1 0 -5.199035 1.330506 -1.249270 17 6 0 -4.410795 0.119079 1.008220 18 1 0 -4.733951 1.140946 1.225397 19 1 0 -5.307204 -0.503799 0.960182 20 1 0 -3.823684 -0.234620 1.855638 21 6 0 -1.298405 0.715260 1.867420 22 1 0 -0.310695 0.705331 2.335028 23 1 0 -1.802953 1.636673 2.165387 24 1 0 -1.850745 -0.110513 2.312199 25 6 0 -2.742811 2.433659 -0.294552 26 1 0 -3.559904 2.755991 -0.941819 27 1 0 -3.036975 2.671515 0.731285 28 6 0 -1.501225 3.308382 -0.698632 29 1 0 -1.337080 3.171113 -1.770737 30 1 0 -1.699638 4.359808 -0.483581 31 6 0 0.102543 1.462851 -0.241957 32 1 0 0.005746 1.277502 -1.315516 33 6 0 -0.379885 2.777533 0.080417 34 6 0 0.100940 3.540435 1.241092 35 1 0 -0.689593 4.148291 1.687793 36 1 0 0.615428 2.940907 1.990166 37 1 0 0.836271 4.257488 0.836781 38 6 0 1.492065 1.053999 0.269227 39 1 0 1.420788 0.466229 1.188429 40 7 0 -6.415233 -3.165356 -0.209529 41 1 0 -7.057457 -3.023820 -0.982027 42 1 0 -6.084530 -4.121829 -0.280448 43 1 0 -6.966981 -3.111558 0.640355 44 1 0 -4.066203 -2.092857 -0.427531 45 1 0 2.059593 1.951783 0.532445 46 6 0 2.302758 0.259259 -0.768069 47 1 0 1.799832 -0.686053 -0.985252 48 1 0 2.335085 0.826212 -1.707320 49 6 0 3.714656 -0.014637 -0.299286 50 6 0 4.693286 1.105989 -0.503608 51 1 0 4.376589 2.020290 0.011791 52 1 0 5.697926 0.869310 -0.155516 53 1 0 4.761632 1.350144 -1.568569 54 6 0 4.000091 -1.205304 0.249068 55 1 0 3.209447 -1.951634 0.299226 56 6 0 5.306537 -1.659291 0.795852 57 1 0 5.198228 -2.037141 1.811852 58 1 0 6.071407 -0.885593 0.792673 59 17 0 5.959071 -3.039203 -0.169043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559804 0.1069162 0.0880088 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2141615751 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000073 0.000006 0.000200 Rot= 1.000000 0.000041 0.000020 0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98379818 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19126490D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118875 0.000036233 -0.000202713 2 6 0.000036286 -0.000098599 0.000199634 3 6 -0.000046493 0.000075470 0.000090447 4 6 -0.000111379 -0.000027210 -0.000136591 5 6 0.000030286 0.000013642 0.000065666 6 6 0.000146747 0.000211041 -0.000064366 7 1 -0.000015565 -0.000006675 -0.000032282 8 1 -0.000017713 0.000025923 0.000118650 9 1 0.000134226 -0.000017829 0.000089402 10 1 0.000015157 0.000010912 -0.000026327 11 1 -0.000001055 -0.000005902 0.000001233 12 1 0.000000412 0.000016994 -0.000044598 13 6 -0.000338919 0.000365823 0.000050173 14 1 0.000083384 -0.000026551 -0.000040431 15 1 0.000009602 0.000077336 0.000042613 16 1 0.000360606 -0.000489481 0.000019006 17 6 0.000257097 -0.000144282 -0.000198513 18 1 -0.000120248 0.000309525 0.000076550 19 1 -0.000144830 -0.000088185 -0.000031462 20 1 0.000064080 -0.000070434 0.000160113 21 6 -0.000094531 0.000051013 0.000008116 22 1 -0.000013488 0.000008020 -0.000021575 23 1 0.000051754 -0.000053159 -0.000018030 24 1 -0.000028173 -0.000007893 -0.000001726 25 6 -0.000186972 0.000006854 0.000042665 26 1 0.000011293 0.000024962 0.000007124 27 1 0.000074738 -0.000056183 -0.000143866 28 6 0.000007145 -0.000035985 -0.000104243 29 1 0.000011708 0.000007500 0.000014396 30 1 0.000021262 -0.000018398 0.000019961 31 6 -0.000101012 -0.000213512 -0.000222547 32 1 0.000033307 0.000052768 0.000086187 33 6 0.000059962 0.000065657 0.000030784 34 6 -0.000099753 0.000009500 -0.000064602 35 1 0.000009610 0.000074356 -0.000004800 36 1 -0.000007312 0.000005616 0.000046854 37 1 0.000050277 -0.000065712 -0.000026669 38 6 0.000041839 0.000278319 0.000052448 39 1 -0.000026995 -0.000043325 0.000099079 40 7 -0.000354617 0.000073878 0.000169551 41 1 0.000127630 -0.000065369 0.000128968 42 1 -0.000031720 0.000122813 0.000059594 43 1 0.000238141 -0.000118466 -0.000321593 44 1 -0.000177490 -0.000156443 0.000101357 45 1 0.000056105 -0.000038357 -0.000031138 46 6 0.000029929 0.000051177 0.000003596 47 1 -0.000107951 -0.000073139 -0.000042972 48 1 0.000004747 -0.000023793 -0.000025020 49 6 0.000094034 0.000324536 0.000207143 50 6 0.000013556 -0.000183830 0.000597560 51 1 -0.000016300 -0.000204998 -0.000149042 52 1 -0.000129819 0.000083887 -0.000028555 53 1 0.000203759 0.000249255 -0.000404695 54 6 0.000165853 -0.000225365 0.000066556 55 1 -0.000242067 -0.000184101 -0.000010507 56 6 0.000351592 0.000896187 -0.000875634 57 1 -0.000173464 -0.000551794 0.000980632 58 1 -0.000161145 -0.000088454 -0.000097627 59 17 0.000071759 -0.000145775 -0.000263935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980632 RMS 0.000188171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt451 Step number 1 out of a maximum of 20 Point Number: 451 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13650 NET REACTION COORDINATE UP TO THIS POINT = 64.26365 # OF POINTS ALONG THE PATH = 451 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678161 0.018565 -0.337917 2 6 0 -2.427911 0.956932 -0.473994 3 6 0 -1.191515 0.531728 0.354843 4 6 0 -0.818161 -0.918760 0.019009 5 6 0 -2.014441 -1.853165 0.236769 6 6 0 -3.212503 -1.426271 -0.597235 7 1 0 -2.125562 0.822811 -1.523902 8 1 0 -0.519736 -0.983665 -1.033331 9 1 0 0.033033 -1.245611 0.623770 10 1 0 -1.703764 -2.864381 -0.044682 11 1 0 -2.276180 -1.909795 1.298124 12 1 0 -2.949703 -1.520607 -1.660096 13 6 0 -4.688582 0.378096 -1.439666 14 1 0 -4.214283 0.427596 -2.425592 15 1 0 -5.458260 -0.396455 -1.481590 16 1 0 -5.195701 1.326997 -1.251013 17 6 0 -4.411137 0.118655 1.006496 18 1 0 -4.736724 1.141031 1.222032 19 1 0 -5.307086 -0.505605 0.958104 20 1 0 -3.824671 -0.232943 1.855796 21 6 0 -1.300385 0.717797 1.868221 22 1 0 -0.313175 0.710097 2.336734 23 1 0 -1.806373 1.638942 2.164438 24 1 0 -1.852084 -0.107997 2.313568 25 6 0 -2.743406 2.432952 -0.296994 26 1 0 -3.559705 2.754560 -0.945849 27 1 0 -3.037858 2.671993 0.727934 28 6 0 -1.501289 3.307066 -0.701516 29 1 0 -1.336133 3.167715 -1.773224 30 1 0 -1.699994 4.358901 -0.488749 31 6 0 0.102106 1.462324 -0.241586 32 1 0 0.006404 1.276874 -1.314858 33 6 0 -0.380424 2.777508 0.079289 34 6 0 0.099000 3.541840 1.239409 35 1 0 -0.691043 4.154018 1.682035 36 1 0 0.609644 2.942826 1.991891 37 1 0 0.838529 4.254988 0.834956 38 6 0 1.491704 1.054844 0.271179 39 1 0 1.419363 0.465868 1.190028 40 7 0 -6.416711 -3.162296 -0.206229 41 1 0 -7.059465 -3.021033 -0.977806 42 1 0 -6.086628 -4.118662 -0.276324 43 1 0 -6.967277 -3.107402 0.643585 44 1 0 -4.064742 -2.094409 -0.426146 45 1 0 2.058994 1.952143 0.536044 46 6 0 2.303497 0.261216 -0.766659 47 1 0 1.799551 -0.683301 -0.986806 48 1 0 2.337684 0.830088 -1.704786 49 6 0 3.714598 -0.014309 -0.295843 50 6 0 4.693833 1.106174 -0.494579 51 1 0 4.367876 2.022784 0.008787 52 1 0 5.693100 0.875487 -0.130050 53 1 0 4.778824 1.345464 -1.560729 54 6 0 3.999119 -1.208035 0.247959 55 1 0 3.207820 -1.955446 0.292813 56 6 0 5.305285 -1.661749 0.795278 57 1 0 5.193565 -2.049545 1.811153 58 1 0 6.069338 -0.888105 0.796794 59 17 0 5.960495 -3.038844 -0.174169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560562 0.1069056 0.0880049 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2129439552 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000036 -0.000011 0.000210 Rot= 1.000000 0.000043 0.000024 0.000005 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98380944 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19155177D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068207 -0.000035466 0.000143353 2 6 -0.000058237 0.000053849 -0.000195254 3 6 -0.000033698 -0.000055384 -0.000055137 4 6 0.000234255 0.000111107 0.000327606 5 6 -0.000007727 -0.000042248 0.000075462 6 6 -0.000156389 -0.000375364 0.000078565 7 1 -0.000022486 0.000013181 0.000041107 8 1 0.000004002 0.000024271 -0.000095910 9 1 -0.000217475 0.000015378 -0.000140191 10 1 -0.000066671 -0.000003251 -0.000027240 11 1 -0.000032065 -0.000030063 0.000038039 12 1 -0.000032306 0.000031019 0.000010442 13 6 0.000597202 -0.000625354 -0.000154962 14 1 -0.000068612 0.000056405 0.000047614 15 1 -0.000121960 -0.000027490 0.000036670 16 1 -0.000364927 0.000683652 0.000044485 17 6 -0.000159734 0.000109041 0.000060135 18 1 0.000083379 -0.000189006 -0.000029243 19 1 0.000078968 0.000045819 0.000027583 20 1 -0.000054727 0.000009918 -0.000126128 21 6 -0.000024848 0.000095348 -0.000014327 22 1 0.000041123 -0.000029485 0.000017835 23 1 0.000030113 -0.000032020 -0.000019560 24 1 -0.000037544 -0.000061432 0.000013104 25 6 0.000047895 -0.000077310 -0.000306125 26 1 0.000054920 -0.000029519 0.000102700 27 1 -0.000066776 0.000043219 0.000141259 28 6 0.000055405 -0.000034443 -0.000122924 29 1 -0.000015892 0.000021286 0.000028828 30 1 0.000032283 -0.000019132 0.000043876 31 6 0.000122921 0.000178391 0.000233158 32 1 -0.000002021 -0.000078843 -0.000103524 33 6 -0.000161264 0.000047840 -0.000059676 34 6 -0.000071704 0.000238082 0.000082523 35 1 0.000236819 -0.000099563 -0.000105785 36 1 -0.000074337 0.000068726 -0.000073993 37 1 -0.000077991 -0.000156089 0.000058470 38 6 -0.000070179 -0.000182168 0.000059804 39 1 0.000037213 0.000081868 -0.000149000 40 7 -0.000006976 0.000264253 0.000035347 41 1 -0.000053052 -0.000032944 -0.000167072 42 1 0.000078612 -0.000158299 -0.000003512 43 1 -0.000041455 -0.000062403 0.000172778 44 1 0.000206081 0.000166605 -0.000067773 45 1 -0.000007579 0.000071326 -0.000041156 46 6 0.000009336 0.000019450 0.000092107 47 1 0.000070066 0.000104413 0.000045790 48 1 0.000017224 -0.000019794 0.000021459 49 6 -0.000073260 -0.000555337 0.000145906 50 6 -0.000050351 0.000117130 -0.000385913 51 1 -0.000206620 0.000293871 0.000190133 52 1 0.000380186 -0.000123712 0.000144971 53 1 -0.000044073 -0.000173856 0.000256455 54 6 -0.000268718 0.000288877 -0.000195058 55 1 0.000339403 0.000268517 0.000046543 56 6 -0.000446909 -0.001210299 0.001125512 57 1 0.000237086 0.000734378 -0.001155863 58 1 0.000063530 0.000092191 0.000071435 59 17 0.000072334 0.000170861 -0.000265727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210299 RMS 0.000228394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt452 Step number 1 out of a maximum of 20 Point Number: 452 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14293 NET REACTION COORDINATE UP TO THIS POINT = 64.40658 # OF POINTS ALONG THE PATH = 452 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.677921 0.018215 -0.337672 2 6 0 -2.427778 0.956476 -0.474714 3 6 0 -1.191664 0.531369 0.354933 4 6 0 -0.817975 -0.918571 0.019517 5 6 0 -2.014674 -1.853646 0.237801 6 6 0 -3.212695 -1.427331 -0.596539 7 1 0 -2.125086 0.821593 -1.524314 8 1 0 -0.520109 -0.983184 -1.033202 9 1 0 0.032103 -1.246519 0.623454 10 1 0 -1.704416 -2.865029 -0.043383 11 1 0 -2.276453 -1.909956 1.299420 12 1 0 -2.949579 -1.521106 -1.659327 13 6 0 -4.687106 0.377324 -1.440367 14 1 0 -4.213476 0.426899 -2.426363 15 1 0 -5.456737 -0.397592 -1.482036 16 1 0 -5.197535 1.327958 -1.254174 17 6 0 -4.411690 0.118901 1.006005 18 1 0 -4.737561 1.140957 1.220498 19 1 0 -5.307065 -0.505804 0.957517 20 1 0 -3.825563 -0.232352 1.855205 21 6 0 -1.300344 0.717317 1.868196 22 1 0 -0.313021 0.709358 2.336905 23 1 0 -1.805882 1.638763 2.164036 24 1 0 -1.852519 -0.108383 2.313672 25 6 0 -2.743261 2.432402 -0.298331 26 1 0 -3.559421 2.753557 -0.946480 27 1 0 -3.038849 2.671581 0.726758 28 6 0 -1.501134 3.307205 -0.701829 29 1 0 -1.336119 3.169795 -1.773494 30 1 0 -1.699318 4.358574 -0.486945 31 6 0 0.102622 1.462821 -0.241160 32 1 0 0.007050 1.275366 -1.314576 33 6 0 -0.380537 2.777933 0.079068 34 6 0 0.099579 3.542757 1.238791 35 1 0 -0.688203 4.158012 1.679277 36 1 0 0.606968 2.942823 1.992751 37 1 0 0.842763 4.251908 0.834983 38 6 0 1.491901 1.055040 0.271135 39 1 0 1.419746 0.465408 1.189100 40 7 0 -6.417268 -3.161531 -0.204747 41 1 0 -7.061254 -3.022256 -0.975638 42 1 0 -6.084359 -4.117350 -0.273875 43 1 0 -6.967374 -3.108056 0.646024 44 1 0 -4.064257 -2.094904 -0.426725 45 1 0 2.058285 1.952791 0.536841 46 6 0 2.304321 0.262601 -0.766801 47 1 0 1.799840 -0.680838 -0.988348 48 1 0 2.340126 0.832459 -1.704251 49 6 0 3.714403 -0.014798 -0.295105 50 6 0 4.693421 1.108167 -0.491059 51 1 0 4.345034 2.033481 -0.016044 52 1 0 5.683266 0.893407 -0.089694 53 1 0 4.808449 1.323277 -1.558518 54 6 0 3.998261 -1.208095 0.247786 55 1 0 3.207537 -1.954837 0.292083 56 6 0 5.303557 -1.665089 0.795005 57 1 0 5.193911 -2.046930 1.807909 58 1 0 6.067106 -0.890467 0.796470 59 17 0 5.960684 -3.038502 -0.175875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560022 0.1069148 0.0880063 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2170029819 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000003 0.000032 0.000082 Rot= 1.000000 0.000023 0.000012 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98380783 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19254439D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043439 -0.000027544 -0.000160758 2 6 0.000158663 -0.000052606 0.000116365 3 6 0.000052635 0.000105943 0.000015897 4 6 -0.000480430 -0.000188139 -0.000205858 5 6 0.000059984 0.000110679 0.000057289 6 6 0.000390701 0.000347709 -0.000061573 7 1 -0.000023536 0.000000921 -0.000005604 8 1 -0.000025494 -0.000061732 0.000026381 9 1 0.000330302 -0.000029133 0.000208289 10 1 0.000034012 0.000006382 -0.000018312 11 1 0.000020350 -0.000000499 -0.000120689 12 1 0.000031896 -0.000008381 -0.000009217 13 6 -0.000734318 0.000587312 0.000010596 14 1 0.000117103 -0.000024110 -0.000029043 15 1 -0.000052310 0.000051629 -0.000009240 16 1 0.000539711 -0.000741576 -0.000007566 17 6 -0.000061100 0.000004726 -0.000114822 18 1 0.000006904 0.000039155 0.000061362 19 1 -0.000052430 -0.000010458 -0.000006733 20 1 0.000073317 -0.000018131 0.000105030 21 6 -0.000071710 0.000083945 0.000095482 22 1 -0.000057621 -0.000040283 -0.000055357 23 1 -0.000001543 -0.000005066 0.000036167 24 1 0.000035711 0.000061469 -0.000040366 25 6 0.000160573 -0.000009549 0.000331864 26 1 -0.000203270 0.000103493 -0.000242201 27 1 0.000091246 -0.000047226 -0.000104703 28 6 -0.000123512 0.000016027 0.000146324 29 1 0.000067575 -0.000063739 -0.000145613 30 1 -0.000109914 0.000068924 -0.000051555 31 6 -0.000114181 -0.000071030 -0.000246282 32 1 -0.000052377 0.000136497 0.000162771 33 6 0.000152659 -0.000169669 -0.000086681 34 6 0.000098836 -0.000206068 -0.000033887 35 1 -0.000122776 0.000148855 0.000073653 36 1 -0.000063733 0.000046957 -0.000046993 37 1 0.000048872 -0.000013443 -0.000059223 38 6 0.000052191 0.000162218 0.000114213 39 1 0.000016547 -0.000039415 0.000085513 40 7 -0.000080396 0.000021376 0.000506041 41 1 -0.000043983 -0.000110818 -0.000186182 42 1 -0.000052473 0.000118395 -0.000106640 43 1 0.000153961 -0.000021576 -0.000176706 44 1 -0.000320328 -0.000192942 0.000145520 45 1 0.000038799 -0.000040696 -0.000003026 46 6 -0.000031877 0.000058434 -0.000060298 47 1 -0.000046955 -0.000140933 -0.000065463 48 1 -0.000002923 0.000017018 0.000000622 49 6 0.000353352 0.000901474 0.000037910 50 6 -0.000188255 -0.000003643 0.001263661 51 1 0.000178319 -0.000518737 -0.000481537 52 1 -0.000232994 -0.000035642 -0.000248436 53 1 -0.000027657 0.000112129 -0.000307164 54 6 0.000167276 -0.000558513 0.000133650 55 1 -0.000247127 -0.000110355 -0.000023959 56 6 0.000444583 0.001404696 -0.001671002 57 1 -0.000279527 -0.001003572 0.001763801 58 1 0.000019314 -0.000004924 -0.000066975 59 17 -0.000034086 -0.000146217 -0.000238738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763801 RMS 0.000309844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt453 Step number 1 out of a maximum of 20 Point Number: 453 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14194 NET REACTION COORDINATE UP TO THIS POINT = 64.54852 # OF POINTS ALONG THE PATH = 453 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.677760 0.018060 -0.338540 2 6 0 -2.427721 0.956855 -0.474825 3 6 0 -1.191819 0.532202 0.354765 4 6 0 -0.818529 -0.918787 0.020734 5 6 0 -2.014515 -1.853614 0.237725 6 6 0 -3.211787 -1.426986 -0.596968 7 1 0 -2.125438 0.821928 -1.524517 8 1 0 -0.519464 -0.984876 -1.031696 9 1 0 0.032351 -1.244828 0.626680 10 1 0 -1.703698 -2.864490 -0.044579 11 1 0 -2.277190 -1.911398 1.298650 12 1 0 -2.948914 -1.521777 -1.659799 13 6 0 -4.688454 0.376713 -1.441083 14 1 0 -4.213734 0.426657 -2.426797 15 1 0 -5.457734 -0.398343 -1.482919 16 1 0 -5.195992 1.325408 -1.252553 17 6 0 -4.411568 0.118324 1.005446 18 1 0 -4.735848 1.139964 1.221441 19 1 0 -5.307288 -0.505599 0.956910 20 1 0 -3.825343 -0.233685 1.854296 21 6 0 -1.300849 0.719138 1.868062 22 1 0 -0.313449 0.710264 2.336333 23 1 0 -1.805729 1.640827 2.164018 24 1 0 -1.853602 -0.106264 2.313608 25 6 0 -2.743212 2.432868 -0.298806 26 1 0 -3.559225 2.753919 -0.948840 27 1 0 -3.038474 2.672491 0.725857 28 6 0 -1.501172 3.307081 -0.703104 29 1 0 -1.334907 3.166923 -1.774991 30 1 0 -1.700534 4.358965 -0.490905 31 6 0 0.102366 1.462574 -0.241531 32 1 0 0.006442 1.276559 -1.314479 33 6 0 -0.380675 2.777599 0.078459 34 6 0 0.099437 3.542359 1.238061 35 1 0 -0.687275 4.160911 1.677292 36 1 0 0.604422 2.941954 1.992831 37 1 0 0.845431 4.248929 0.834100 38 6 0 1.491443 1.054051 0.272243 39 1 0 1.418981 0.463318 1.189370 40 7 0 -6.417544 -3.161567 -0.202836 41 1 0 -7.062916 -3.023763 -0.973455 42 1 0 -6.084128 -4.117294 -0.272470 43 1 0 -6.966954 -3.108774 0.648114 44 1 0 -4.064149 -2.094659 -0.425426 45 1 0 2.058268 1.950852 0.539650 46 6 0 2.305269 0.262897 -0.766013 47 1 0 1.801552 -0.680833 -0.989775 48 1 0 2.342675 0.834132 -1.702627 49 6 0 3.715108 -0.013793 -0.291649 50 6 0 4.693963 1.106138 -0.487460 51 1 0 4.329614 2.039866 -0.044825 52 1 0 5.674532 0.904156 -0.057721 53 1 0 4.835148 1.300025 -1.557552 54 6 0 3.998868 -1.208656 0.249744 55 1 0 3.207905 -1.954763 0.293315 56 6 0 5.304786 -1.664300 0.796045 57 1 0 5.193178 -2.056502 1.811036 58 1 0 6.069027 -0.890268 0.799966 59 17 0 5.959871 -3.037745 -0.179266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560471 0.1069107 0.0880066 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1982217776 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000053 -0.000123 0.000090 Rot= 1.000000 0.000040 0.000010 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98380822 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19248975D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179850 -0.000022391 -0.000032750 2 6 -0.000124705 -0.000049822 -0.000111993 3 6 -0.000058830 -0.000161927 0.000046156 4 6 0.000483953 0.000099890 0.000122507 5 6 0.000031021 -0.000035020 0.000020059 6 6 -0.000324062 -0.000171294 0.000016385 7 1 0.000047459 0.000018935 -0.000021235 8 1 0.000013017 0.000061318 0.000112776 9 1 -0.000288789 0.000020189 -0.000247200 10 1 0.000009147 -0.000036742 0.000009419 11 1 -0.000018762 0.000023461 0.000134993 12 1 -0.000020761 0.000009507 0.000040976 13 6 0.000778192 -0.000647202 0.000018533 14 1 -0.000085717 0.000023212 0.000045710 15 1 -0.000067391 0.000007764 0.000028951 16 1 -0.000379986 0.000684178 0.000045634 17 6 0.000252481 -0.000246094 -0.000147920 18 1 -0.000155995 0.000399487 0.000044149 19 1 -0.000128173 -0.000061712 -0.000017582 20 1 0.000066975 -0.000090818 0.000086947 21 6 -0.000082142 -0.000150660 0.000015017 22 1 -0.000022860 -0.000018772 0.000033580 23 1 -0.000009324 0.000036649 0.000000438 24 1 0.000068436 0.000100538 -0.000058217 25 6 -0.000234403 0.000006463 -0.000430000 26 1 0.000182269 -0.000072442 0.000263639 27 1 -0.000058388 0.000036174 0.000073245 28 6 0.000172262 -0.000195284 -0.000351899 29 1 -0.000110439 0.000091881 0.000297852 30 1 0.000103767 -0.000069148 0.000030334 31 6 0.000055337 -0.000074347 0.000299067 32 1 0.000058526 -0.000123166 -0.000234969 33 6 -0.000055959 0.000318767 0.000005979 34 6 -0.000112867 0.000272864 -0.000053881 35 1 0.000151529 -0.000109437 -0.000104499 36 1 0.000033427 -0.000045387 0.000118364 37 1 -0.000060887 -0.000105097 0.000008888 38 6 -0.000002227 0.000065639 -0.000271640 39 1 -0.000088944 -0.000065174 0.000085352 40 7 -0.000209297 -0.000084153 -0.000070336 41 1 0.000194991 -0.000090085 0.000116030 42 1 -0.000029474 0.000190219 -0.000045978 43 1 0.000024718 -0.000005360 0.000038932 44 1 0.000150025 0.000115525 -0.000109271 45 1 0.000001176 0.000103673 0.000004165 46 6 0.000078447 0.000004617 0.000099277 47 1 0.000062041 0.000073369 0.000003831 48 1 -0.000014000 -0.000001062 0.000020358 49 6 -0.000398817 -0.000907222 0.000125338 50 6 0.000672591 0.000694835 -0.000309273 51 1 0.000158711 0.000090497 0.000081776 52 1 -0.000257386 0.000118048 -0.000203687 53 1 -0.000163387 -0.000246793 0.000545776 54 6 0.000150643 0.000728561 0.000009249 55 1 -0.000227469 -0.000301113 0.000009980 56 6 -0.000280934 -0.001208213 0.001521263 57 1 0.000285943 0.000898285 -0.001622975 58 1 -0.000099784 -0.000177589 0.000064764 59 17 0.000064923 0.000278985 -0.000200385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622975 RMS 0.000291435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt454 Step number 1 out of a maximum of 20 Point Number: 454 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13500 NET REACTION COORDINATE UP TO THIS POINT = 64.68352 # OF POINTS ALONG THE PATH = 454 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.678129 0.017880 -0.338399 2 6 0 -2.427745 0.955726 -0.475451 3 6 0 -1.191827 0.531623 0.354865 4 6 0 -0.817666 -0.918537 0.020443 5 6 0 -2.014168 -1.853336 0.238305 6 6 0 -3.212505 -1.427578 -0.596364 7 1 0 -2.124517 0.820383 -1.524892 8 1 0 -0.518860 -0.983295 -1.031672 9 1 0 0.032513 -1.245833 0.624755 10 1 0 -1.703520 -2.864662 -0.043020 11 1 0 -2.276239 -1.909817 1.299853 12 1 0 -2.949569 -1.522382 -1.659077 13 6 0 -4.686950 0.376895 -1.440766 14 1 0 -4.213336 0.426809 -2.426698 15 1 0 -5.456615 -0.397910 -1.482341 16 1 0 -5.196507 1.326779 -1.253330 17 6 0 -4.411684 0.118808 1.005175 18 1 0 -4.739310 1.141507 1.219005 19 1 0 -5.306890 -0.506674 0.956705 20 1 0 -3.825277 -0.231508 1.855146 21 6 0 -1.301446 0.718536 1.868020 22 1 0 -0.314138 0.709606 2.336740 23 1 0 -1.805909 1.640658 2.163588 24 1 0 -1.854135 -0.106482 2.313512 25 6 0 -2.743432 2.431932 -0.300774 26 1 0 -3.559169 2.753046 -0.949346 27 1 0 -3.039118 2.672457 0.723920 28 6 0 -1.500903 3.305657 -0.705241 29 1 0 -1.335469 3.165892 -1.776389 30 1 0 -1.699546 4.357591 -0.493141 31 6 0 0.102588 1.462026 -0.241544 32 1 0 0.007965 1.273692 -1.315021 33 6 0 -0.380658 2.777865 0.077022 34 6 0 0.099268 3.543572 1.236111 35 1 0 -0.686064 4.164379 1.672990 36 1 0 0.601715 2.943210 1.993372 37 1 0 0.847709 4.247018 0.831645 38 6 0 1.491631 1.054871 0.272663 39 1 0 1.417658 0.462532 1.189591 40 7 0 -6.418546 -3.161125 -0.200356 41 1 0 -7.064219 -3.024663 -0.970161 42 1 0 -6.083579 -4.115798 -0.269271 43 1 0 -6.967012 -3.108575 0.651157 44 1 0 -4.064156 -2.095456 -0.425243 45 1 0 2.057424 1.952185 0.541770 46 6 0 2.306721 0.264773 -0.765161 47 1 0 1.802461 -0.678063 -0.991039 48 1 0 2.346117 0.837128 -1.701003 49 6 0 3.714958 -0.014359 -0.288558 50 6 0 4.694783 1.109267 -0.480230 51 1 0 4.315586 2.048806 -0.060331 52 1 0 5.667255 0.918551 -0.025763 53 1 0 4.857006 1.283558 -1.550264 54 6 0 3.997708 -1.209411 0.251086 55 1 0 3.205971 -1.957608 0.290824 56 6 0 5.303332 -1.668393 0.795816 57 1 0 5.195175 -2.056206 1.807058 58 1 0 6.066581 -0.894253 0.799563 59 17 0 5.960019 -3.037118 -0.182672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560610 0.1069144 0.0880051 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2184987595 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000002 0.000031 0.000107 Rot= 1.000000 0.000032 0.000010 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98380279 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19310609D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381927 -0.000123733 0.000009535 2 6 0.000092405 0.000122683 -0.000014588 3 6 0.000034332 0.000081366 0.000031293 4 6 -0.000413235 -0.000028674 -0.000031639 5 6 -0.000069131 -0.000058362 0.000013275 6 6 0.000250855 0.000050280 0.000080313 7 1 -0.000046236 -0.000039455 0.000013642 8 1 -0.000012741 -0.000081336 -0.000190146 9 1 0.000240224 -0.000042466 0.000220346 10 1 -0.000019760 0.000036416 0.000020261 11 1 0.000026683 -0.000002364 -0.000127870 12 1 0.000013219 0.000001158 -0.000019592 13 6 -0.000583138 0.000212325 -0.000073106 14 1 0.000100107 -0.000013823 -0.000059515 15 1 -0.000081993 0.000027241 -0.000039696 16 1 0.000239416 -0.000275118 -0.000031615 17 6 -0.000389557 0.000382521 0.000235657 18 1 0.000253632 -0.000537130 -0.000033890 19 1 0.000112782 0.000074536 0.000038870 20 1 -0.000114056 0.000096109 -0.000146830 21 6 0.000153250 0.000151809 -0.000010115 22 1 -0.000055299 -0.000019610 -0.000010240 23 1 -0.000029265 -0.000017741 -0.000001805 24 1 -0.000062255 -0.000044114 0.000020391 25 6 0.000296336 -0.000057101 0.000402074 26 1 -0.000239712 0.000062634 -0.000291231 27 1 0.000090510 -0.000056263 -0.000062164 28 6 -0.000139879 0.000202104 0.000157587 29 1 0.000076823 -0.000074287 -0.000244012 30 1 -0.000047878 0.000019437 -0.000003063 31 6 -0.000002415 0.000193166 -0.000179846 32 1 -0.000042678 0.000130380 0.000255287 33 6 0.000083921 -0.000391062 -0.000087855 34 6 0.000198877 -0.000181653 0.000018949 35 1 -0.000155576 0.000141554 0.000022772 36 1 -0.000080791 0.000108269 -0.000174764 37 1 0.000026372 -0.000020914 0.000026134 38 6 -0.000057322 -0.000193277 0.000397653 39 1 0.000096898 0.000247528 -0.000304829 40 7 0.000004874 0.000235973 0.000374031 41 1 -0.000133604 -0.000031155 -0.000262241 42 1 0.000119908 -0.000230622 -0.000120307 43 1 -0.000010169 0.000034589 0.000046628 44 1 -0.000087877 -0.000023580 0.000042423 45 1 -0.000080702 -0.000116345 -0.000014037 46 6 -0.000031637 -0.000109915 0.000052154 47 1 0.000014652 0.000007103 -0.000035176 48 1 0.000033033 0.000028225 0.000014656 49 6 0.000340049 0.001034318 0.000135848 50 6 -0.000052356 -0.000286819 0.000406465 51 1 0.000441118 -0.000622765 -0.000286056 52 1 -0.000696742 0.000200411 -0.000423270 53 1 -0.000043658 0.000110219 0.000346224 54 6 -0.000565937 -0.001115286 0.000062311 55 1 0.000543559 0.000604627 -0.000025569 56 6 0.000166791 0.000869065 -0.001358747 57 1 -0.000279904 -0.000857384 0.001500096 58 1 0.000240360 0.000257599 -0.000045456 59 17 -0.000047412 -0.000071293 -0.000235605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500096 RMS 0.000290234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt455 Step number 1 out of a maximum of 20 Point Number: 455 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13339 NET REACTION COORDINATE UP TO THIS POINT = 64.81691 # OF POINTS ALONG THE PATH = 455 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.677387 0.017032 -0.339329 2 6 0 -2.427343 0.955437 -0.476897 3 6 0 -1.191891 0.531729 0.353850 4 6 0 -0.818105 -0.918806 0.020322 5 6 0 -2.014087 -1.853845 0.240038 6 6 0 -3.211611 -1.428793 -0.595345 7 1 0 -2.124528 0.819055 -1.526263 8 1 0 -0.520475 -0.985058 -1.032500 9 1 0 0.033326 -1.244663 0.624880 10 1 0 -1.703610 -2.865572 -0.039719 11 1 0 -2.275861 -1.908736 1.301710 12 1 0 -2.948459 -1.525142 -1.657936 13 6 0 -4.687233 0.374168 -1.442860 14 1 0 -4.212615 0.422725 -2.428569 15 1 0 -5.456964 -0.400579 -1.483764 16 1 0 -5.195800 1.324178 -1.256889 17 6 0 -4.411744 0.119504 1.004163 18 1 0 -4.735529 1.141520 1.218812 19 1 0 -5.307687 -0.504080 0.955917 20 1 0 -3.826205 -0.232031 1.853596 21 6 0 -1.302058 0.719174 1.866861 22 1 0 -0.315103 0.711199 2.336328 23 1 0 -1.807542 1.640906 2.161653 24 1 0 -1.854689 -0.106171 2.312406 25 6 0 -2.743037 2.431549 -0.302957 26 1 0 -3.558780 2.751592 -0.953485 27 1 0 -3.038758 2.672330 0.721253 28 6 0 -1.500813 3.305576 -0.707816 29 1 0 -1.334125 3.163960 -1.779108 30 1 0 -1.700094 4.357638 -0.497152 31 6 0 0.102793 1.462442 -0.241309 32 1 0 0.008742 1.274309 -1.314288 33 6 0 -0.381110 2.777918 0.075817 34 6 0 0.098225 3.544969 1.234338 35 1 0 -0.687350 4.168153 1.668888 36 1 0 0.598714 2.944760 1.992548 37 1 0 0.848665 4.246503 0.830022 38 6 0 1.490960 1.055124 0.275241 39 1 0 1.416244 0.463901 1.191398 40 7 0 -6.420007 -3.159233 -0.196298 41 1 0 -7.067028 -3.023194 -0.965566 42 1 0 -6.085018 -4.114473 -0.265530 43 1 0 -6.967629 -3.106338 0.655831 44 1 0 -4.063680 -2.096121 -0.423505 45 1 0 2.056084 1.952297 0.545030 46 6 0 2.308157 0.265640 -0.761461 47 1 0 1.804352 -0.677064 -0.988834 48 1 0 2.349555 0.838628 -1.696908 49 6 0 3.716012 -0.012845 -0.282802 50 6 0 4.695653 1.108220 -0.472566 51 1 0 4.315546 2.048034 -0.058163 52 1 0 5.664907 0.919704 -0.013938 53 1 0 4.863549 1.280547 -1.541432 54 6 0 3.998181 -1.210423 0.253232 55 1 0 3.207321 -1.955900 0.292719 56 6 0 5.303613 -1.670503 0.797198 57 1 0 5.192738 -2.069036 1.808634 58 1 0 6.067855 -0.896163 0.806796 59 17 0 5.959413 -3.035882 -0.188881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561016 0.1069116 0.0880027 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2220411558 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000014 -0.000088 0.000211 Rot= 1.000000 0.000048 0.000018 0.000005 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98381678 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19358011D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178133 -0.000086358 -0.000084707 2 6 -0.000006970 -0.000042388 -0.000049448 3 6 0.000020437 -0.000037068 0.000065732 4 6 0.000155549 -0.000144754 0.000034406 5 6 0.000115146 0.000070200 0.000103565 6 6 -0.000088584 0.000061378 0.000006238 7 1 0.000034507 0.000013721 -0.000010854 8 1 -0.000002349 -0.000003269 0.000097768 9 1 -0.000097290 -0.000010529 -0.000078330 10 1 0.000031480 0.000014359 -0.000014216 11 1 -0.000012841 -0.000001416 -0.000122949 12 1 0.000000618 0.000012859 0.000022387 13 6 0.000169266 -0.000044700 0.000052154 14 1 0.000001196 -0.000024752 0.000000082 15 1 -0.000029460 0.000011328 0.000023490 16 1 0.000020584 0.000037380 0.000028158 17 6 0.000244624 -0.000298385 -0.000178077 18 1 -0.000166756 0.000426691 0.000048328 19 1 -0.000152280 -0.000059158 -0.000026974 20 1 0.000092933 -0.000083925 0.000123490 21 6 -0.000016475 -0.000015077 0.000080114 22 1 -0.000067456 -0.000026057 -0.000028421 23 1 -0.000028137 0.000036676 0.000025304 24 1 0.000033989 0.000086342 -0.000022323 25 6 -0.000111881 0.000053722 -0.000332012 26 1 0.000102264 -0.000021142 0.000170806 27 1 -0.000059069 0.000049477 0.000106603 28 6 0.000076136 -0.000193290 -0.000139882 29 1 -0.000036642 0.000037817 0.000106198 30 1 0.000007306 0.000016302 0.000012678 31 6 -0.000047303 -0.000089930 0.000075079 32 1 0.000036632 -0.000031634 -0.000115596 33 6 0.000044098 0.000192037 -0.000043134 34 6 -0.000164309 0.000116773 -0.000047620 35 1 0.000172271 -0.000118266 -0.000068184 36 1 -0.000020783 0.000046357 0.000062366 37 1 -0.000029515 -0.000053152 0.000016603 38 6 0.000023297 0.000237497 -0.000355323 39 1 -0.000026330 -0.000229226 0.000284371 40 7 -0.000078476 -0.000129965 0.000100882 41 1 0.000082471 -0.000076046 -0.000019643 42 1 -0.000060631 0.000220893 -0.000053668 43 1 0.000038422 -0.000006800 0.000008828 44 1 -0.000046273 0.000010594 0.000004642 45 1 0.000025639 0.000077761 0.000016331 46 6 0.000012363 0.000068600 0.000097736 47 1 0.000059340 -0.000006897 -0.000036597 48 1 -0.000034562 0.000005772 0.000034935 49 6 -0.000280817 -0.000757303 0.000242690 50 6 0.000093720 0.000121347 -0.000117011 51 1 0.000056800 0.000244560 0.000147971 52 1 0.000196179 -0.000070296 0.000048347 53 1 -0.000040873 0.000090258 -0.000126960 54 6 0.000514075 0.000912319 0.000123885 55 1 -0.000586972 -0.000581736 -0.000075964 56 6 0.000035867 -0.000549283 0.000954212 57 1 0.000135173 0.000523754 -0.001037258 58 1 -0.000191305 -0.000271135 0.000003445 59 17 0.000030089 0.000267160 -0.000144672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037258 RMS 0.000199983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt456 Step number 1 out of a maximum of 20 Point Number: 456 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13086 NET REACTION COORDINATE UP TO THIS POINT = 64.94776 # OF POINTS ALONG THE PATH = 456 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.677342 0.015886 -0.340121 2 6 0 -2.426974 0.954245 -0.477677 3 6 0 -1.191613 0.531724 0.353960 4 6 0 -0.817226 -0.919139 0.021456 5 6 0 -2.013157 -1.853769 0.240471 6 6 0 -3.211260 -1.429806 -0.595177 7 1 0 -2.123109 0.817372 -1.526754 8 1 0 -0.518682 -0.985780 -1.030761 9 1 0 0.033275 -1.245158 0.626300 10 1 0 -1.701928 -2.865369 -0.038688 11 1 0 -2.275950 -1.908625 1.301562 12 1 0 -2.947949 -1.527079 -1.657566 13 6 0 -4.685876 0.372146 -1.444032 14 1 0 -4.210985 0.418535 -2.429626 15 1 0 -5.455867 -0.402383 -1.484234 16 1 0 -5.194024 1.322460 -1.259604 17 6 0 -4.411281 0.119283 1.003050 18 1 0 -4.736673 1.142566 1.215946 19 1 0 -5.307560 -0.504186 0.954712 20 1 0 -3.826195 -0.231554 1.853362 21 6 0 -1.303088 0.720564 1.866753 22 1 0 -0.316547 0.714547 2.336429 23 1 0 -1.810096 1.642136 2.159861 24 1 0 -1.854887 -0.104626 2.312998 25 6 0 -2.743309 2.430685 -0.305442 26 1 0 -3.558427 2.750300 -0.955883 27 1 0 -3.040136 2.672802 0.718508 28 6 0 -1.500728 3.304269 -0.710347 29 1 0 -1.333353 3.161351 -1.781122 30 1 0 -1.700550 4.356716 -0.501667 31 6 0 0.102725 1.462310 -0.240746 32 1 0 0.010832 1.273319 -1.314200 33 6 0 -0.381456 2.778535 0.074663 34 6 0 0.096104 3.546725 1.232822 35 1 0 -0.690037 4.169253 1.665987 36 1 0 0.596800 2.948483 1.992596 37 1 0 0.845936 4.248602 0.827968 38 6 0 1.491105 1.056630 0.277089 39 1 0 1.415373 0.463979 1.193985 40 7 0 -6.421841 -3.157147 -0.192429 41 1 0 -7.069380 -3.020227 -0.960866 42 1 0 -6.089007 -4.112459 -0.261377 43 1 0 -6.968635 -3.102297 0.660062 44 1 0 -4.063076 -2.097337 -0.422096 45 1 0 2.055604 1.954394 0.547794 46 6 0 2.308938 0.267363 -0.759347 47 1 0 1.804713 -0.675099 -0.987664 48 1 0 2.350870 0.841192 -1.694319 49 6 0 3.716383 -0.013375 -0.280787 50 6 0 4.698161 1.109123 -0.464913 51 1 0 4.330217 2.041793 -0.024208 52 1 0 5.672767 0.907379 -0.023094 53 1 0 4.850723 1.302997 -1.532000 54 6 0 3.997842 -1.210963 0.253286 55 1 0 3.205017 -1.959226 0.286590 56 6 0 5.301971 -1.674637 0.797655 57 1 0 5.190569 -2.073458 1.805461 58 1 0 6.065887 -0.901117 0.811212 59 17 0 5.959336 -3.034915 -0.192997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561291 0.1069096 0.0880001 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2225355814 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000023 0.000006 0.000189 Rot= 1.000000 0.000013 0.000015 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98382954 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19359363D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388674 -0.000053506 -0.000006862 2 6 -0.000021780 0.000091116 -0.000144367 3 6 0.000019829 -0.000063240 0.000059428 4 6 -0.000158407 0.000151706 -0.000007361 5 6 -0.000117188 -0.000063567 -0.000020576 6 6 0.000123653 -0.000104721 0.000117102 7 1 -0.000034711 -0.000011216 0.000014379 8 1 0.000026472 0.000007465 -0.000110147 9 1 0.000160240 -0.000039059 0.000152466 10 1 -0.000021887 -0.000048417 -0.000036313 11 1 0.000012596 -0.000000148 0.000113973 12 1 -0.000051178 0.000019251 -0.000028797 13 6 -0.000081214 -0.000141093 -0.000115565 14 1 0.000033022 0.000034140 -0.000029254 15 1 -0.000073073 0.000026462 0.000023908 16 1 -0.000044830 0.000144858 0.000014823 17 6 -0.000354463 0.000358810 0.000057731 18 1 0.000171766 -0.000358278 -0.000001125 19 1 -0.000030621 -0.000038892 0.000027857 20 1 0.000007647 0.000037513 -0.000015614 21 6 -0.000083583 0.000157593 -0.000078855 22 1 0.000085210 -0.000025632 0.000093034 23 1 0.000024848 -0.000025669 0.000023076 24 1 -0.000040818 -0.000061531 0.000028578 25 6 0.000205639 -0.000092795 0.000205027 26 1 -0.000163117 0.000049465 -0.000170898 27 1 0.000074952 -0.000038057 -0.000061837 28 6 -0.000073506 0.000107815 -0.000120427 29 1 -0.000005722 -0.000009769 -0.000041929 30 1 0.000003375 -0.000026724 0.000031406 31 6 0.000137430 0.000101397 -0.000097313 32 1 -0.000045330 0.000041269 0.000150287 33 6 -0.000041203 -0.000287236 -0.000060054 34 6 0.000151470 0.000032291 -0.000040872 35 1 -0.000084247 0.000106699 0.000034901 36 1 -0.000041711 0.000008543 -0.000061187 37 1 -0.000007692 -0.000021784 0.000043116 38 6 -0.000015141 -0.000250159 0.000470072 39 1 0.000112408 0.000325111 -0.000464148 40 7 -0.000220566 0.000403498 0.000216902 41 1 0.000011282 -0.000051294 -0.000168308 42 1 0.000130604 -0.000314365 -0.000072996 43 1 0.000060654 -0.000028514 0.000060719 44 1 0.000029398 0.000042621 -0.000052857 45 1 -0.000123698 -0.000164473 -0.000058412 46 6 0.000047372 -0.000002924 -0.000000831 47 1 0.000067137 0.000105581 -0.000023302 48 1 -0.000005904 -0.000039250 0.000054656 49 6 0.000205902 0.001024264 -0.000102501 50 6 -0.000311982 -0.000445191 0.000594750 51 1 -0.000188787 0.000275584 0.000061510 52 1 0.000160620 -0.000128000 -0.000220885 53 1 -0.000005229 -0.000020840 -0.000253951 54 6 -0.000917937 -0.001666363 0.000198872 55 1 0.000884753 0.000842707 0.000057932 56 6 0.000030125 0.000401024 -0.000852172 57 1 -0.000195768 -0.000498269 0.000811371 58 1 0.000179492 0.000191400 -0.000052124 59 17 0.000014719 0.000032791 -0.000146033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666363 RMS 0.000255546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt457 Step number 1 out of a maximum of 20 Point Number: 457 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14326 NET REACTION COORDINATE UP TO THIS POINT = 65.09102 # OF POINTS ALONG THE PATH = 457 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.676567 0.016271 -0.340017 2 6 0 -2.426673 0.954214 -0.478063 3 6 0 -1.191641 0.531801 0.354352 4 6 0 -0.817013 -0.918788 0.022077 5 6 0 -2.013193 -1.854264 0.240690 6 6 0 -3.210756 -1.429733 -0.594977 7 1 0 -2.122948 0.816793 -1.526933 8 1 0 -0.517487 -0.985238 -1.029982 9 1 0 0.033772 -1.244217 0.628138 10 1 0 -1.702052 -2.865681 -0.039162 11 1 0 -2.275399 -1.909219 1.302414 12 1 0 -2.947880 -1.526393 -1.657602 13 6 0 -4.685565 0.372309 -1.444257 14 1 0 -4.210722 0.418479 -2.429974 15 1 0 -5.455578 -0.402136 -1.483517 16 1 0 -5.195057 1.323591 -1.261479 17 6 0 -4.412784 0.119311 1.002788 18 1 0 -4.737249 1.141435 1.216572 19 1 0 -5.308570 -0.505223 0.953965 20 1 0 -3.827706 -0.231124 1.853307 21 6 0 -1.303243 0.721116 1.867070 22 1 0 -0.316599 0.715166 2.337848 23 1 0 -1.810054 1.642724 2.160111 24 1 0 -1.855374 -0.104140 2.313782 25 6 0 -2.742739 2.430383 -0.305779 26 1 0 -3.558063 2.749752 -0.957225 27 1 0 -3.039018 2.672000 0.717919 28 6 0 -1.500603 3.304392 -0.710531 29 1 0 -1.333673 3.162618 -1.781279 30 1 0 -1.700143 4.356348 -0.499952 31 6 0 0.103327 1.462209 -0.240945 32 1 0 0.010454 1.272657 -1.313748 33 6 0 -0.381424 2.777842 0.074466 34 6 0 0.096483 3.546709 1.232593 35 1 0 -0.691151 4.166841 1.667915 36 1 0 0.599798 2.948465 1.990753 37 1 0 0.843455 4.251579 0.828202 38 6 0 1.491622 1.057151 0.276352 39 1 0 1.418002 0.468138 1.193042 40 7 0 -6.421786 -3.157256 -0.192087 41 1 0 -7.067960 -3.018045 -0.961278 42 1 0 -6.089277 -4.113615 -0.261524 43 1 0 -6.969612 -3.104098 0.659699 44 1 0 -4.062652 -2.097106 -0.423084 45 1 0 2.055284 1.955579 0.543923 46 6 0 2.308669 0.267036 -0.759488 47 1 0 1.803585 -0.675106 -0.986282 48 1 0 2.349805 0.839085 -1.695327 49 6 0 3.716187 -0.012743 -0.280667 50 6 0 4.696557 1.109130 -0.464046 51 1 0 4.344584 2.032528 0.013150 52 1 0 5.683680 0.891674 -0.059328 53 1 0 4.819726 1.331400 -1.530519 54 6 0 3.996593 -1.213246 0.252078 55 1 0 3.206666 -1.957151 0.289957 56 6 0 5.301123 -1.673796 0.797074 57 1 0 5.186383 -2.076512 1.806670 58 1 0 6.064714 -0.898525 0.812661 59 17 0 5.960133 -3.034965 -0.192680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561203 0.1069140 0.0880029 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2048823810 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000055 0.000050 0.000026 Rot= 1.000000 -0.000020 -0.000004 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98382615 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19342768D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365351 -0.000109149 0.000047221 2 6 0.000109328 0.000068383 0.000178240 3 6 0.000041560 -0.000025979 0.000003472 4 6 0.000136436 -0.000213262 0.000254835 5 6 0.000163616 0.000179586 0.000215207 6 6 -0.000004795 0.000106344 -0.000062096 7 1 0.000031370 -0.000014513 -0.000060422 8 1 -0.000027420 -0.000038795 -0.000030362 9 1 -0.000198671 0.000024898 -0.000128717 10 1 0.000024069 -0.000036719 -0.000000280 11 1 0.000007226 -0.000011728 -0.000218138 12 1 0.000056475 -0.000008519 0.000027922 13 6 -0.000265727 0.000448343 -0.000060854 14 1 0.000004713 -0.000038023 -0.000009603 15 1 -0.000077331 -0.000028837 -0.000042689 16 1 0.000401145 -0.000504583 0.000051275 17 6 0.000297667 -0.000375879 -0.000094333 18 1 -0.000161970 0.000345595 -0.000001527 19 1 0.000103945 0.000115333 -0.000021583 20 1 0.000002913 -0.000068711 0.000008178 21 6 0.000075059 -0.000073739 0.000219486 22 1 -0.000198075 -0.000043283 -0.000147262 23 1 -0.000016680 0.000019112 0.000010911 24 1 0.000070974 0.000126784 -0.000107052 25 6 -0.000133076 0.000087535 -0.000430474 26 1 0.000108467 -0.000040118 0.000205538 27 1 -0.000113369 0.000064419 0.000184119 28 6 0.000016437 -0.000114089 0.000216648 29 1 0.000063368 -0.000023130 -0.000175061 30 1 -0.000040850 0.000078526 -0.000037944 31 6 -0.000171156 0.000065245 0.000126301 32 1 -0.000035541 0.000003056 -0.000135853 33 6 0.000134208 0.000190096 -0.000089266 34 6 -0.000189216 -0.000062407 0.000098565 35 1 0.000153915 -0.000125183 -0.000084203 36 1 -0.000103231 0.000101131 -0.000046332 37 1 0.000040346 -0.000021873 -0.000069134 38 6 -0.000062756 0.000547411 -0.000710105 39 1 -0.000098277 -0.000556325 0.000739880 40 7 0.000154908 -0.000340805 0.000206734 41 1 0.000023058 -0.000157275 -0.000152354 42 1 -0.000148496 0.000444219 -0.000170995 43 1 -0.000045903 0.000066570 0.000147032 44 1 -0.000088464 -0.000019889 0.000062535 45 1 0.000138772 0.000188074 0.000046207 46 6 -0.000044448 0.000024325 0.000220340 47 1 0.000140879 -0.000080351 -0.000013711 48 1 0.000029820 0.000076490 -0.000001817 49 6 -0.000101921 -0.001603156 0.000091965 50 6 -0.000203713 0.001068261 0.000223989 51 1 0.000459008 -0.000748886 -0.000522460 52 1 0.000106372 -0.000053622 0.000121561 53 1 -0.000280290 -0.000132345 0.000430480 54 6 0.001450553 0.002884099 -0.000282484 55 1 -0.001485067 -0.001361241 -0.000159361 56 6 0.000042442 -0.000686363 0.001148262 57 1 0.000318786 0.000586392 -0.001136181 58 1 -0.000322659 -0.000448702 0.000018983 59 17 0.000076621 0.000257251 -0.000103234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884099 RMS 0.000401500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt458 Step number 1 out of a maximum of 20 Point Number: 458 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14226 NET REACTION COORDINATE UP TO THIS POINT = 65.23329 # OF POINTS ALONG THE PATH = 458 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.676875 0.015224 -0.340994 2 6 0 -2.426647 0.954253 -0.478075 3 6 0 -1.191799 0.532076 0.354545 4 6 0 -0.816735 -0.918986 0.023464 5 6 0 -2.012667 -1.854037 0.241530 6 6 0 -3.210246 -1.430494 -0.594986 7 1 0 -2.122270 0.816402 -1.526962 8 1 0 -0.516768 -0.986691 -1.028645 9 1 0 0.032706 -1.244262 0.630478 10 1 0 -1.701122 -2.865630 -0.037949 11 1 0 -2.275993 -1.909385 1.302471 12 1 0 -2.946710 -1.528200 -1.657377 13 6 0 -4.685567 0.371274 -1.445586 14 1 0 -4.210226 0.416268 -2.431255 15 1 0 -5.456080 -0.402964 -1.484500 16 1 0 -5.190964 1.320912 -1.260376 17 6 0 -4.411188 0.119152 1.001961 18 1 0 -4.735752 1.142202 1.214783 19 1 0 -5.307469 -0.503912 0.953666 20 1 0 -3.826300 -0.231820 1.852280 21 6 0 -1.303050 0.721300 1.867188 22 1 0 -0.316216 0.715360 2.336116 23 1 0 -1.809574 1.642749 2.160660 24 1 0 -1.854619 -0.104250 2.313513 25 6 0 -2.743325 2.430768 -0.307235 26 1 0 -3.558456 2.749585 -0.958123 27 1 0 -3.041184 2.673348 0.716627 28 6 0 -1.500844 3.304658 -0.711583 29 1 0 -1.332002 3.161995 -1.782803 30 1 0 -1.701062 4.357049 -0.502694 31 6 0 0.102893 1.462905 -0.240969 32 1 0 0.010253 1.273124 -1.313820 33 6 0 -0.381720 2.778785 0.073907 34 6 0 0.095513 3.547539 1.231797 35 1 0 -0.692712 4.165326 1.668072 36 1 0 0.600789 2.950755 1.989057 37 1 0 0.840317 4.254600 0.826377 38 6 0 1.491147 1.057913 0.277656 39 1 0 1.416393 0.466558 1.195957 40 7 0 -6.421871 -3.156880 -0.191047 41 1 0 -7.068148 -3.016275 -0.960228 42 1 0 -6.093394 -4.113837 -0.261301 43 1 0 -6.969251 -3.100743 0.661305 44 1 0 -4.062005 -2.097929 -0.422002 45 1 0 2.055762 1.956197 0.545801 46 6 0 2.308725 0.266649 -0.757242 47 1 0 1.805163 -0.676499 -0.982442 48 1 0 2.349435 0.838001 -1.693541 49 6 0 3.716452 -0.014059 -0.280534 50 6 0 4.696762 1.108886 -0.461593 51 1 0 4.364715 2.022502 0.044598 52 1 0 5.693384 0.874393 -0.086620 53 1 0 4.791928 1.355185 -1.525421 54 6 0 3.998168 -1.210789 0.253460 55 1 0 3.204650 -1.959813 0.284833 56 6 0 5.301687 -1.676226 0.797688 57 1 0 5.189563 -2.076699 1.804584 58 1 0 6.064874 -0.902770 0.813409 59 17 0 5.959198 -3.034579 -0.194534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560875 0.1069200 0.0880046 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2388320965 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000035 -0.000069 0.000042 Rot= 1.000000 -0.000002 -0.000003 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98382856 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19307853D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338075 0.000000936 -0.000058335 2 6 -0.000072459 -0.000121469 -0.000259692 3 6 -0.000003254 -0.000033394 -0.000025452 4 6 -0.000080719 0.000092079 -0.000185042 5 6 -0.000077925 -0.000115906 -0.000081770 6 6 0.000092885 0.000019076 0.000024072 7 1 -0.000015358 0.000027082 0.000058545 8 1 0.000004674 0.000034859 0.000137178 9 1 0.000131416 -0.000013136 0.000018211 10 1 -0.000008477 0.000056532 0.000018471 11 1 -0.000011062 0.000018102 0.000101224 12 1 -0.000019934 0.000012288 0.000038488 13 6 0.000739464 -0.001176442 -0.000015373 14 1 -0.000084391 0.000062739 0.000087413 15 1 -0.000026267 0.000119717 -0.000019476 16 1 -0.000664283 0.001078374 0.000024253 17 6 -0.000144218 0.000171644 -0.000023782 18 1 0.000054056 -0.000072584 0.000043028 19 1 -0.000156820 -0.000117443 0.000024994 20 1 0.000034235 0.000013401 0.000020860 21 6 -0.000093700 0.000006976 -0.000080882 22 1 0.000099482 -0.000046806 0.000141564 23 1 -0.000087658 0.000094078 0.000031585 24 1 0.000013094 0.000051388 0.000007675 25 6 0.000100887 -0.000074269 0.000367363 26 1 -0.000116223 0.000048347 -0.000181658 27 1 0.000162897 -0.000062148 -0.000217149 28 6 0.000009967 -0.000055895 -0.000394115 29 1 -0.000140900 0.000045962 0.000340495 30 1 0.000038048 -0.000064904 0.000008372 31 6 0.000097001 -0.000018399 0.000238881 32 1 0.000024458 -0.000033016 -0.000075373 33 6 -0.000030679 -0.000077525 -0.000090296 34 6 0.000092747 0.000212036 -0.000154765 35 1 -0.000101892 0.000122219 0.000027208 36 1 0.000063810 -0.000116114 0.000146497 37 1 -0.000068813 -0.000110205 0.000040045 38 6 0.000094723 -0.000373166 0.000580571 39 1 0.000032944 0.000523057 -0.000647957 40 7 -0.000387189 0.000266482 0.000158020 41 1 0.000107853 -0.000050249 0.000038732 42 1 0.000097257 -0.000140980 -0.000006271 43 1 0.000165304 -0.000060384 -0.000159065 44 1 -0.000033581 -0.000020193 -0.000033025 45 1 -0.000109129 -0.000093494 -0.000012935 46 6 -0.000085388 -0.000073215 0.000014923 47 1 -0.000143146 -0.000056122 -0.000105230 48 1 -0.000013745 -0.000004988 -0.000026934 49 6 -0.000084388 0.001735548 -0.000140967 50 6 0.000823896 -0.000049233 0.000089663 51 1 -0.000026425 -0.000113503 0.000054787 52 1 -0.000733546 0.000365946 -0.000432274 53 1 0.000124507 -0.000183583 0.000368369 54 6 -0.001374335 -0.003171164 0.000279242 55 1 0.001346626 0.001235104 0.000123425 56 6 -0.000228329 0.000425736 -0.000932664 57 1 -0.000239500 -0.000465285 0.000922852 58 1 0.000507537 0.000425043 0.000022405 59 17 0.000065888 -0.000099537 -0.000238930 ------------------------------------------------------------------- Cartesian Forces: Max 0.003171164 RMS 0.000407717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt459 Step number 1 out of a maximum of 20 Point Number: 459 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13522 NET REACTION COORDINATE UP TO THIS POINT = 65.36851 # OF POINTS ALONG THE PATH = 459 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.676082 0.015747 -0.340557 2 6 0 -2.426346 0.953792 -0.478903 3 6 0 -1.191571 0.532270 0.354388 4 6 0 -0.816682 -0.918658 0.023607 5 6 0 -2.012611 -1.853866 0.242171 6 6 0 -3.209843 -1.430157 -0.594366 7 1 0 -2.121948 0.816023 -1.527551 8 1 0 -0.516447 -0.985578 -1.027964 9 1 0 0.033944 -1.243401 0.630036 10 1 0 -1.701040 -2.865434 -0.036867 11 1 0 -2.275611 -1.908530 1.303511 12 1 0 -2.946160 -1.527935 -1.656575 13 6 0 -4.684581 0.370403 -1.445338 14 1 0 -4.210256 0.414825 -2.431162 15 1 0 -5.455342 -0.403030 -1.484241 16 1 0 -5.194978 1.323374 -1.264667 17 6 0 -4.411713 0.119716 1.002020 18 1 0 -4.736954 1.142748 1.214457 19 1 0 -5.307699 -0.504568 0.953894 20 1 0 -3.826345 -0.230425 1.852556 21 6 0 -1.304262 0.722642 1.867153 22 1 0 -0.317755 0.717113 2.338246 23 1 0 -1.811711 1.644371 2.159487 24 1 0 -1.855884 -0.102602 2.313967 25 6 0 -2.742811 2.430112 -0.307709 26 1 0 -3.558091 2.749018 -0.959254 27 1 0 -3.038835 2.672751 0.715562 28 6 0 -1.500926 3.303761 -0.713209 29 1 0 -1.333857 3.160348 -1.783403 30 1 0 -1.701074 4.356179 -0.504964 31 6 0 0.102806 1.462269 -0.240523 32 1 0 0.010994 1.271835 -1.313759 33 6 0 -0.382073 2.778534 0.072995 34 6 0 0.094220 3.548627 1.230956 35 1 0 -0.695817 4.164880 1.667380 36 1 0 0.600892 2.952563 1.989050 37 1 0 0.836576 4.257564 0.825116 38 6 0 1.491088 1.058347 0.277900 39 1 0 1.416728 0.470449 1.195790 40 7 0 -6.422201 -3.156550 -0.190109 41 1 0 -7.066669 -3.013409 -0.959756 42 1 0 -6.094397 -4.113968 -0.260971 43 1 0 -6.969827 -3.101365 0.661536 44 1 0 -4.061774 -2.097914 -0.421790 45 1 0 2.054600 1.957461 0.544445 46 6 0 2.308282 0.266894 -0.756749 47 1 0 1.803736 -0.676258 -0.982648 48 1 0 2.349078 0.837926 -1.693380 49 6 0 3.716118 -0.013075 -0.278678 50 6 0 4.697399 1.109612 -0.457421 51 1 0 4.380457 2.013873 0.079616 52 1 0 5.702873 0.862143 -0.115146 53 1 0 4.767172 1.377803 -1.518659 54 6 0 3.996591 -1.215358 0.251305 55 1 0 3.206688 -1.959793 0.286596 56 6 0 5.300703 -1.676720 0.796853 57 1 0 5.184894 -2.081927 1.804714 58 1 0 6.065309 -0.902195 0.817374 59 17 0 5.960818 -3.034465 -0.195771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561111 0.1069125 0.0879986 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2139507166 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000092 0.000073 0.000071 Rot= 1.000000 -0.000002 0.000005 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98381692 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19236452D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201142 -0.000083855 -0.000089928 2 6 0.000078574 0.000124549 0.000172134 3 6 -0.000026124 0.000014189 0.000146360 4 6 0.000167182 -0.000036779 0.000313509 5 6 0.000120473 0.000032470 0.000137482 6 6 -0.000147043 -0.000175403 0.000064499 7 1 0.000000561 -0.000037681 -0.000053109 8 1 -0.000010426 -0.000070269 -0.000197762 9 1 -0.000151795 0.000003899 -0.000049216 10 1 -0.000010366 -0.000016977 -0.000006374 11 1 0.000009533 0.000005813 -0.000081628 12 1 0.000011527 0.000013984 -0.000045107 13 6 -0.000891010 0.001424856 0.000013846 14 1 0.000140341 -0.000010251 -0.000092830 15 1 -0.000128023 -0.000186895 0.000043875 16 1 0.000913541 -0.001320968 -0.000035190 17 6 -0.000045471 0.000075586 0.000064133 18 1 0.000061050 -0.000152399 0.000000451 19 1 0.000109275 0.000073817 -0.000017868 20 1 -0.000077249 0.000040249 -0.000017901 21 6 0.000162574 0.000071537 0.000107277 22 1 -0.000211131 0.000004111 -0.000134863 23 1 0.000057356 -0.000107972 -0.000028621 24 1 -0.000023003 0.000037797 -0.000044029 25 6 -0.000051167 -0.000013250 -0.000483816 26 1 0.000054799 -0.000044662 0.000149978 27 1 -0.000177121 0.000058534 0.000338459 28 6 0.000021265 0.000076027 0.000261057 29 1 0.000128963 -0.000061439 -0.000372411 30 1 -0.000001245 0.000009944 0.000027802 31 6 -0.000106666 0.000113271 -0.000184734 32 1 -0.000003216 0.000062198 0.000155855 33 6 0.000060215 0.000041286 0.000013959 34 6 -0.000101709 -0.000154483 0.000187956 35 1 0.000115080 -0.000059813 -0.000091220 36 1 -0.000174993 0.000215299 -0.000279934 37 1 0.000079842 -0.000040265 0.000013350 38 6 -0.000049082 0.000503388 -0.000449542 39 1 -0.000020036 -0.000401885 0.000500805 40 7 0.000231250 -0.000056316 0.000164211 41 1 -0.000138709 -0.000068715 -0.000206494 42 1 0.000010995 0.000100342 -0.000101205 43 1 -0.000119407 0.000039068 0.000172240 44 1 0.000076265 0.000121109 -0.000023086 45 1 0.000061764 0.000052375 -0.000025856 46 6 -0.000030268 -0.000151955 0.000168125 47 1 0.000181045 0.000209388 0.000082414 48 1 0.000010191 0.000000959 0.000081096 49 6 0.000123848 -0.001882528 0.000448180 50 6 0.000242579 0.000748107 0.000157763 51 1 0.000619889 -0.001251319 -0.000855708 52 1 -0.001014787 0.000404168 -0.000155100 53 1 0.000055885 0.000006544 0.000931063 54 6 0.001351607 0.003348704 -0.000458409 55 1 -0.001321837 -0.001252216 -0.000177506 56 6 0.000187830 -0.000452782 0.000924071 57 1 0.000183002 0.000426958 -0.000781912 58 1 -0.000577833 -0.000391553 -0.000089117 59 17 0.000182559 0.000022102 -0.000211471 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348704 RMS 0.000454912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt460 Step number 1 out of a maximum of 20 Point Number: 460 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13469 NET REACTION COORDINATE UP TO THIS POINT = 65.50320 # OF POINTS ALONG THE PATH = 460 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.676112 0.014497 -0.342022 2 6 0 -2.426237 0.953518 -0.479275 3 6 0 -1.191792 0.532501 0.354932 4 6 0 -0.815636 -0.918286 0.024799 5 6 0 -2.011611 -1.853436 0.244458 6 6 0 -3.208828 -1.431505 -0.593722 7 1 0 -2.121174 0.814753 -1.527815 8 1 0 -0.516209 -0.986604 -1.027444 9 1 0 0.034262 -1.242723 0.631460 10 1 0 -1.700100 -2.865836 -0.032211 11 1 0 -2.274759 -1.905683 1.305978 12 1 0 -2.944018 -1.530387 -1.655675 13 6 0 -4.684594 0.369681 -1.447146 14 1 0 -4.209223 0.412964 -2.432879 15 1 0 -5.455870 -0.404597 -1.484377 16 1 0 -5.188386 1.319509 -1.263150 17 6 0 -4.412159 0.119609 1.000585 18 1 0 -4.735624 1.142410 1.213292 19 1 0 -5.308488 -0.503927 0.952393 20 1 0 -3.827401 -0.230432 1.851582 21 6 0 -1.305024 0.723409 1.867350 22 1 0 -0.318897 0.719832 2.338404 23 1 0 -1.813889 1.644188 2.159251 24 1 0 -1.855512 -0.102540 2.314021 25 6 0 -2.743401 2.429958 -0.309863 26 1 0 -3.558657 2.747748 -0.961380 27 1 0 -3.041500 2.673586 0.713839 28 6 0 -1.501222 3.303538 -0.715195 29 1 0 -1.331972 3.158681 -1.786013 30 1 0 -1.701861 4.356206 -0.508500 31 6 0 0.103023 1.463526 -0.240321 32 1 0 0.010995 1.272188 -1.312858 33 6 0 -0.382673 2.779372 0.072327 34 6 0 0.092427 3.550060 1.229956 35 1 0 -0.698418 4.165645 1.665562 36 1 0 0.599197 2.954712 1.987276 37 1 0 0.834942 4.259523 0.824594 38 6 0 1.490847 1.059966 0.279807 39 1 0 1.415462 0.471266 1.198985 40 7 0 -6.422601 -3.154905 -0.188902 41 1 0 -7.068337 -3.011812 -0.958212 42 1 0 -6.096926 -4.112949 -0.259565 43 1 0 -6.969823 -3.097256 0.663526 44 1 0 -4.060527 -2.098664 -0.421650 45 1 0 2.054458 1.958977 0.546001 46 6 0 2.308449 0.266482 -0.752885 47 1 0 1.804638 -0.676363 -0.976523 48 1 0 2.348695 0.836139 -1.689885 49 6 0 3.716142 -0.014816 -0.276568 50 6 0 4.695953 1.109045 -0.453784 51 1 0 4.395573 2.003777 0.103452 52 1 0 5.707530 0.852115 -0.138949 53 1 0 4.743897 1.395727 -1.510799 54 6 0 3.998110 -1.213510 0.253283 55 1 0 3.205840 -1.962734 0.282875 56 6 0 5.301433 -1.679719 0.796903 57 1 0 5.187497 -2.084702 1.802281 58 1 0 6.063843 -0.905559 0.816972 59 17 0 5.961367 -3.034558 -0.199287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561114 0.1069025 0.0879911 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2398947318 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000035 -0.000041 0.000089 Rot= 1.000000 0.000021 -0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98381867 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19258671D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077093 -0.000052884 0.000182978 2 6 -0.000009617 -0.000145085 -0.000102115 3 6 -0.000030710 0.000142077 -0.000041436 4 6 -0.000269314 -0.000056485 -0.000160481 5 6 -0.000060827 -0.000040873 0.000088623 6 6 0.000244881 0.000203518 -0.000024077 7 1 0.000004624 0.000025446 0.000052828 8 1 -0.000010383 0.000032600 0.000150520 9 1 0.000145823 -0.000031696 0.000083874 10 1 0.000003370 0.000095829 0.000001241 11 1 -0.000034647 -0.000035152 -0.000166091 12 1 0.000003880 0.000028366 0.000018242 13 6 0.000859430 -0.001888823 -0.000082127 14 1 -0.000103464 0.000025114 0.000070635 15 1 0.000191331 0.000392592 -0.000069130 16 1 -0.000957916 0.001477061 0.000095286 17 6 0.000218790 -0.000297824 -0.000062691 18 1 -0.000155712 0.000270333 -0.000007046 19 1 0.000018608 0.000046371 0.000008278 20 1 -0.000034194 -0.000051550 -0.000054724 21 6 0.000060599 0.000032724 0.000000242 22 1 -0.000013424 -0.000036182 -0.000011494 23 1 -0.000034958 0.000046835 -0.000019625 24 1 -0.000040244 0.000000838 0.000024057 25 6 -0.000052234 0.000029083 0.000341603 26 1 -0.000036339 0.000038829 -0.000095178 27 1 0.000173098 -0.000084752 -0.000319148 28 6 0.000029854 -0.000086971 -0.000356563 29 1 -0.000097868 0.000064509 0.000329772 30 1 0.000024071 -0.000016506 0.000022371 31 6 -0.000029919 -0.000033425 0.000210750 32 1 0.000057561 -0.000027250 -0.000141214 33 6 -0.000016038 0.000027878 -0.000122622 34 6 -0.000111267 0.000269429 -0.000181726 35 1 0.000104622 -0.000005304 -0.000009042 36 1 0.000042924 -0.000079544 0.000208894 37 1 -0.000076805 -0.000122082 0.000033628 38 6 -0.000032322 -0.000251115 0.000392009 39 1 0.000024031 0.000274663 -0.000268929 40 7 -0.000405434 0.000200003 0.000116692 41 1 0.000154371 -0.000087318 0.000118309 42 1 0.000039653 -0.000009111 0.000009353 43 1 0.000192451 -0.000085986 -0.000217942 44 1 -0.000175507 -0.000180461 0.000100734 45 1 0.000084787 0.000096479 0.000013058 46 6 -0.000033470 0.000022869 0.000205628 47 1 -0.000293281 -0.000324571 -0.000123733 48 1 0.000071002 0.000051831 -0.000185319 49 6 -0.000122307 0.001468000 -0.000049999 50 6 0.000781389 -0.000138665 -0.000764791 51 1 0.000021073 -0.000139403 0.000075110 52 1 -0.000713113 0.000331910 0.000059424 53 1 0.000218217 0.000041886 0.000548941 54 6 -0.000990741 -0.002712043 0.000180453 55 1 0.000910075 0.000919465 0.000050973 56 6 -0.000224025 0.000211319 -0.000713523 57 1 -0.000124347 -0.000280927 0.000677826 58 1 0.000515763 0.000414835 0.000059422 59 17 0.000017059 0.000019294 -0.000180986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712043 RMS 0.000385420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt461 Step number 1 out of a maximum of 20 Point Number: 461 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12959 NET REACTION COORDINATE UP TO THIS POINT = 65.63279 # OF POINTS ALONG THE PATH = 461 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.675305 0.013794 -0.342015 2 6 0 -2.425910 0.953024 -0.480380 3 6 0 -1.192167 0.533462 0.355315 4 6 0 -0.815859 -0.917922 0.027207 5 6 0 -2.011287 -1.853164 0.246480 6 6 0 -3.207637 -1.431974 -0.592650 7 1 0 -2.119821 0.813407 -1.528449 8 1 0 -0.515271 -0.987141 -1.024352 9 1 0 0.034472 -1.240972 0.635042 10 1 0 -1.698586 -2.865299 -0.029145 11 1 0 -2.276032 -1.905107 1.307159 12 1 0 -2.942104 -1.531540 -1.654228 13 6 0 -4.682702 0.366022 -1.448685 14 1 0 -4.207016 0.407234 -2.434195 15 1 0 -5.454068 -0.406545 -1.486538 16 1 0 -5.191265 1.319410 -1.270161 17 6 0 -4.411717 0.120190 0.999717 18 1 0 -4.736428 1.144057 1.210331 19 1 0 -5.308343 -0.502471 0.951294 20 1 0 -3.828014 -0.229657 1.851299 21 6 0 -1.307133 0.725782 1.867515 22 1 0 -0.321533 0.724270 2.339518 23 1 0 -1.817948 1.646115 2.157682 24 1 0 -1.856846 -0.100499 2.314531 25 6 0 -2.743464 2.429622 -0.312382 26 1 0 -3.558408 2.746733 -0.964934 27 1 0 -3.040856 2.673930 0.710396 28 6 0 -1.501353 3.303007 -0.718335 29 1 0 -1.332404 3.157163 -1.788174 30 1 0 -1.702141 4.355854 -0.512904 31 6 0 0.102790 1.463400 -0.239197 32 1 0 0.012952 1.271386 -1.312208 33 6 0 -0.383564 2.779894 0.070980 34 6 0 0.089572 3.552345 1.228300 35 1 0 -0.701287 4.170019 1.660653 36 1 0 0.593727 2.958037 1.989173 37 1 0 0.834163 4.259451 0.823131 38 6 0 1.490048 1.060121 0.282950 39 1 0 1.413535 0.472199 1.201655 40 7 0 -6.423570 -3.152425 -0.186573 41 1 0 -7.068929 -3.008545 -0.955423 42 1 0 -6.098807 -4.110789 -0.257026 43 1 0 -6.969898 -3.093896 0.665903 44 1 0 -4.059510 -2.099940 -0.419951 45 1 0 2.053448 1.959305 0.550208 46 6 0 2.308137 0.267180 -0.749847 47 1 0 1.803488 -0.675711 -0.975891 48 1 0 2.349915 0.838196 -1.686441 49 6 0 3.715720 -0.014600 -0.273330 50 6 0 4.697103 1.109107 -0.446280 51 1 0 4.399650 2.000349 0.119754 52 1 0 5.707678 0.848687 -0.133580 53 1 0 4.743381 1.403191 -1.500801 54 6 0 3.997064 -1.218426 0.250510 55 1 0 3.206446 -1.965304 0.278639 56 6 0 5.300561 -1.682834 0.795220 57 1 0 5.183696 -2.093402 1.799530 58 1 0 6.063749 -0.907901 0.821576 59 17 0 5.963613 -3.033744 -0.203627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561545 0.1068869 0.0879804 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2425299989 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000086 0.000029 0.000189 Rot= 1.000000 0.000032 0.000024 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98383752 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19259833D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001818 0.000098226 -0.000153380 2 6 0.000026798 -0.000010722 0.000024389 3 6 0.000005074 -0.000019724 -0.000017207 4 6 0.000212088 0.000054929 0.000216623 5 6 0.000040932 -0.000017969 0.000013302 6 6 -0.000148893 -0.000307202 0.000082854 7 1 -0.000041657 -0.000006094 0.000024706 8 1 0.000018056 0.000016567 -0.000038161 9 1 -0.000174840 0.000007056 -0.000096419 10 1 -0.000040695 -0.000026864 -0.000050404 11 1 -0.000017195 -0.000026876 0.000147399 12 1 -0.000026493 0.000015325 -0.000052363 13 6 -0.000406047 0.001126256 -0.000036331 14 1 0.000064003 0.000040263 0.000015587 15 1 -0.000209078 -0.000298368 0.000083253 16 1 0.000597275 -0.000875005 -0.000060462 17 6 -0.000184568 0.000394919 0.000006447 18 1 0.000153047 -0.000299854 0.000002278 19 1 -0.000085449 -0.000122117 -0.000005625 20 1 0.000003293 0.000034319 0.000045968 21 6 -0.000017816 0.000071137 -0.000041888 22 1 0.000015928 -0.000030611 0.000013551 23 1 0.000015356 0.000009808 0.000001639 24 1 -0.000026963 0.000000306 0.000023818 25 6 0.000023220 -0.000092970 -0.000260987 26 1 0.000007900 0.000000557 0.000045261 27 1 -0.000089946 0.000043323 0.000179789 28 6 0.000030470 -0.000033334 0.000118927 29 1 0.000073465 -0.000046649 -0.000200839 30 1 -0.000006914 0.000003523 0.000040041 31 6 -0.000078922 0.000102491 -0.000008451 32 1 0.000016736 -0.000013684 0.000102979 33 6 0.000018378 -0.000032644 -0.000075233 34 6 0.000050046 -0.000061099 0.000158475 35 1 0.000052694 0.000032706 -0.000016913 36 1 -0.000130749 0.000113622 -0.000173143 37 1 0.000016023 -0.000038620 0.000011011 38 6 0.000000918 0.000231776 -0.000008513 39 1 0.000010482 -0.000064944 0.000070606 40 7 0.000051802 0.000101213 0.000174724 41 1 -0.000104994 -0.000045883 -0.000175696 42 1 0.000032219 0.000005715 -0.000016787 43 1 0.000000686 -0.000050272 0.000045831 44 1 0.000137646 0.000145692 -0.000049188 45 1 -0.000002942 -0.000030855 -0.000093356 46 6 -0.000035428 -0.000060271 -0.000073511 47 1 0.000035915 0.000177568 0.000068773 48 1 -0.000038169 -0.000047884 0.000018187 49 6 0.000142763 -0.000857729 0.000364652 50 6 -0.000067290 0.000123757 0.000172658 51 1 0.000070014 -0.000473128 -0.000348439 52 1 -0.000231340 0.000156686 0.000001806 53 1 0.000225520 0.000095928 0.000307717 54 6 0.000384207 0.001353222 -0.000274002 55 1 -0.000349131 -0.000363351 -0.000032381 56 6 -0.000023980 -0.000166876 0.000258057 57 1 0.000043935 0.000180491 -0.000081352 58 1 -0.000254341 -0.000087765 -0.000056476 59 17 0.000215133 -0.000128020 -0.000343806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353222 RMS 0.000214983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt462 Step number 1 out of a maximum of 20 Point Number: 462 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13113 NET REACTION COORDINATE UP TO THIS POINT = 65.76392 # OF POINTS ALONG THE PATH = 462 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.675042 0.013125 -0.342992 2 6 0 -2.425458 0.952058 -0.480773 3 6 0 -1.191969 0.533464 0.356079 4 6 0 -0.814807 -0.917929 0.029216 5 6 0 -2.010524 -1.853290 0.248392 6 6 0 -3.206915 -1.433195 -0.591618 7 1 0 -2.118821 0.811496 -1.528560 8 1 0 -0.513186 -0.987805 -1.022069 9 1 0 0.034100 -1.241117 0.637887 10 1 0 -1.697747 -2.865728 -0.026259 11 1 0 -2.275336 -1.904186 1.309533 12 1 0 -2.940804 -1.533675 -1.653075 13 6 0 -4.682227 0.364870 -1.450529 14 1 0 -4.205104 0.403862 -2.435589 15 1 0 -5.453581 -0.409769 -1.486281 16 1 0 -5.187046 1.316010 -1.272349 17 6 0 -4.413093 0.120518 0.998516 18 1 0 -4.736757 1.143771 1.208664 19 1 0 -5.309488 -0.503539 0.949916 20 1 0 -3.829458 -0.227974 1.851121 21 6 0 -1.308348 0.728071 1.867984 22 1 0 -0.323235 0.728239 2.341502 23 1 0 -1.820478 1.648875 2.155666 24 1 0 -1.858008 -0.097498 2.316576 25 6 0 -2.743537 2.428702 -0.314497 26 1 0 -3.557732 2.744991 -0.968365 27 1 0 -3.043069 2.674468 0.708083 28 6 0 -1.501193 3.301990 -0.719890 29 1 0 -1.330573 3.154868 -1.789955 30 1 0 -1.702646 4.355038 -0.515849 31 6 0 0.102715 1.463618 -0.238421 32 1 0 0.013310 1.270460 -1.310931 33 6 0 -0.383867 2.780144 0.070704 34 6 0 0.088576 3.553944 1.227450 35 1 0 -0.701331 4.176305 1.655443 36 1 0 0.588473 2.959886 1.990771 37 1 0 0.837593 4.256574 0.822199 38 6 0 1.489872 1.060867 0.283821 39 1 0 1.413177 0.471294 1.201956 40 7 0 -6.424160 -3.150405 -0.184519 41 1 0 -7.071346 -3.007676 -0.952613 42 1 0 -6.099081 -4.108580 -0.254249 43 1 0 -6.969376 -3.090915 0.669105 44 1 0 -4.058371 -2.100509 -0.419482 45 1 0 2.052236 1.959904 0.552297 46 6 0 2.308652 0.268984 -0.749613 47 1 0 1.803294 -0.672199 -0.977544 48 1 0 2.351575 0.841947 -1.684745 49 6 0 3.715277 -0.015473 -0.271592 50 6 0 4.696744 1.109416 -0.439163 51 1 0 4.382691 2.007077 0.104365 52 1 0 5.699366 0.860223 -0.096823 53 1 0 4.769867 1.388879 -1.495526 54 6 0 3.996392 -1.218617 0.250089 55 1 0 3.204971 -1.967998 0.273153 56 6 0 5.298747 -1.686388 0.795067 57 1 0 5.180041 -2.099519 1.797148 58 1 0 6.061053 -0.911626 0.824555 59 17 0 5.965006 -3.033460 -0.207666 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561537 0.1068802 0.0879762 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2085804798 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000036 -0.000006 0.000175 Rot= 1.000000 0.000045 0.000021 0.000001 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98385338 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19328922D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086676 -0.000114020 0.000169821 2 6 -0.000015731 -0.000024769 -0.000004693 3 6 -0.000056234 0.000049793 0.000040761 4 6 -0.000257426 0.000019034 0.000031320 5 6 -0.000071860 0.000023450 0.000186726 6 6 0.000273590 0.000195866 -0.000088931 7 1 -0.000006837 0.000014868 0.000024051 8 1 -0.000017416 0.000019236 0.000003187 9 1 0.000162896 -0.000022741 0.000104291 10 1 -0.000024275 0.000017000 -0.000030790 11 1 0.000001094 -0.000028122 -0.000119939 12 1 -0.000007569 0.000030607 -0.000002304 13 6 0.000581606 -0.001703465 -0.000144495 14 1 -0.000108834 0.000046010 0.000043426 15 1 0.000308210 0.000511590 -0.000036268 16 1 -0.000696514 0.001107552 0.000165448 17 6 0.000151771 -0.000452311 -0.000100563 18 1 -0.000191010 0.000255877 0.000014311 19 1 0.000217114 0.000204323 0.000029276 20 1 -0.000088616 -0.000018587 -0.000139521 21 6 -0.000055294 0.000172888 0.000092943 22 1 -0.000076071 -0.000018899 -0.000093837 23 1 0.000150916 -0.000179843 -0.000031057 24 1 -0.000018748 -0.000004136 -0.000061447 25 6 -0.000100161 0.000044320 0.000106821 26 1 0.000016706 0.000002116 0.000014707 27 1 0.000103529 -0.000085655 -0.000238618 28 6 0.000047411 0.000008657 -0.000293462 29 1 -0.000048808 0.000030724 0.000198571 30 1 0.000014474 -0.000030465 0.000019224 31 6 -0.000006561 0.000009867 0.000119859 32 1 -0.000032533 0.000019812 -0.000113183 33 6 -0.000035898 0.000029484 -0.000060244 34 6 -0.000130623 0.000217910 -0.000125238 35 1 0.000228977 -0.000119123 -0.000032450 36 1 -0.000018954 -0.000025887 0.000054695 37 1 -0.000048905 -0.000065727 0.000049399 38 6 -0.000031968 -0.000227233 0.000252436 39 1 0.000037153 0.000123207 -0.000128017 40 7 -0.000414342 0.000335337 0.000220357 41 1 0.000142307 -0.000123126 0.000093559 42 1 0.000043535 -0.000106726 -0.000031113 43 1 0.000202493 -0.000094181 -0.000255543 44 1 -0.000225289 -0.000179672 0.000113456 45 1 0.000140675 0.000109983 -0.000012904 46 6 0.000113101 0.000237335 0.000167469 47 1 -0.000170191 -0.000262327 -0.000067863 48 1 0.000068631 -0.000007672 -0.000101978 49 6 0.000139214 0.001064798 -0.000163929 50 6 -0.000244539 -0.000288167 0.000076677 51 1 -0.000317432 0.000263315 0.000161898 52 1 0.000424244 -0.000196196 0.000172917 53 1 -0.000010783 -0.000021968 -0.000188923 54 6 -0.000566486 -0.001560540 0.000033142 55 1 0.000609753 0.000650760 0.000047941 56 6 -0.000144979 0.000054481 -0.000355282 57 1 0.000016108 -0.000131758 0.000391502 58 1 0.000133750 0.000166206 0.000024851 59 17 -0.000001696 0.000056911 -0.000202448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703465 RMS 0.000276111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt463 Step number 1 out of a maximum of 20 Point Number: 463 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14477 NET REACTION COORDINATE UP TO THIS POINT = 65.90869 # OF POINTS ALONG THE PATH = 463 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.675328 0.012954 -0.342534 2 6 0 -2.425984 0.952574 -0.480730 3 6 0 -1.192879 0.533858 0.356208 4 6 0 -0.815838 -0.917698 0.029762 5 6 0 -2.011227 -1.853430 0.247855 6 6 0 -3.207187 -1.432696 -0.592210 7 1 0 -2.119226 0.811715 -1.528445 8 1 0 -0.513928 -0.987774 -1.021505 9 1 0 0.033956 -1.240047 0.639232 10 1 0 -1.697947 -2.865219 -0.028649 11 1 0 -2.276751 -1.906415 1.308217 12 1 0 -2.941594 -1.532557 -1.653745 13 6 0 -4.681314 0.364192 -1.450184 14 1 0 -4.204916 0.404720 -2.435395 15 1 0 -5.452172 -0.407608 -1.488142 16 1 0 -5.191157 1.317978 -1.273281 17 6 0 -4.412605 0.119966 0.998415 18 1 0 -4.738601 1.144059 1.208161 19 1 0 -5.308842 -0.502343 0.949659 20 1 0 -3.829783 -0.229168 1.850674 21 6 0 -1.307702 0.727071 1.867990 22 1 0 -0.321728 0.724867 2.338746 23 1 0 -1.816670 1.647679 2.158327 24 1 0 -1.858039 -0.098864 2.315164 25 6 0 -2.743698 2.429234 -0.314437 26 1 0 -3.557971 2.745751 -0.967709 27 1 0 -3.042119 2.673707 0.707863 28 6 0 -1.501235 3.302659 -0.719540 29 1 0 -1.331601 3.156922 -1.789139 30 1 0 -1.702254 4.355306 -0.513731 31 6 0 0.103095 1.463647 -0.238972 32 1 0 0.013208 1.271078 -1.311757 33 6 0 -0.383760 2.780076 0.070580 34 6 0 0.089926 3.552990 1.227145 35 1 0 -0.697128 4.176896 1.655799 36 1 0 0.588316 2.957609 1.990735 37 1 0 0.841403 4.253244 0.822792 38 6 0 1.490179 1.060075 0.283655 39 1 0 1.413669 0.469800 1.200803 40 7 0 -6.424582 -3.150771 -0.183792 41 1 0 -7.071448 -3.009644 -0.951643 42 1 0 -6.096545 -4.108460 -0.253232 43 1 0 -6.969936 -3.094177 0.668973 44 1 0 -4.059426 -2.100643 -0.418999 45 1 0 2.053133 1.958914 0.553580 46 6 0 2.309545 0.269838 -0.750092 47 1 0 1.804104 -0.671892 -0.980150 48 1 0 2.354019 0.843538 -1.684930 49 6 0 3.715677 -0.014339 -0.271324 50 6 0 4.696395 1.109439 -0.439620 51 1 0 4.358653 2.019608 0.072027 52 1 0 5.690664 0.874351 -0.059078 53 1 0 4.800324 1.362908 -1.501187 54 6 0 3.995851 -1.219667 0.249968 55 1 0 3.204750 -1.965718 0.275142 56 6 0 5.298522 -1.685929 0.795279 57 1 0 5.180568 -2.099487 1.798076 58 1 0 6.060663 -0.910646 0.823932 59 17 0 5.964781 -3.033179 -0.207536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561454 0.1068830 0.0879776 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2166096907 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000046 -0.000021 -0.000010 Rot= 1.000000 0.000008 0.000006 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98385414 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19394525D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189027 0.000264697 -0.000119784 2 6 0.000105795 -0.000103722 -0.000024988 3 6 0.000098023 -0.000038492 -0.000188494 4 6 0.000328336 -0.000010606 0.000155976 5 6 0.000059617 -0.000060886 -0.000133294 6 6 -0.000311470 -0.000430308 0.000212588 7 1 -0.000021616 0.000008950 0.000030273 8 1 0.000014936 0.000026756 0.000057861 9 1 -0.000313180 0.000043941 -0.000228976 10 1 -0.000027480 0.000000454 0.000013262 11 1 -0.000027962 0.000006720 0.000186810 12 1 0.000003884 -0.000030517 -0.000021673 13 6 -0.000481344 0.001916849 -0.000119299 14 1 0.000080853 0.000047765 0.000035529 15 1 -0.000611516 -0.000763680 0.000055033 16 1 0.000871750 -0.001202088 -0.000085706 17 6 -0.000221003 0.000872059 0.000058290 18 1 0.000320381 -0.000517326 -0.000044187 19 1 -0.000338480 -0.000374130 -0.000029800 20 1 0.000086546 0.000020713 0.000135315 21 6 0.000046127 -0.000236075 -0.000118213 22 1 0.000108941 -0.000092373 0.000158039 23 1 -0.000232785 0.000323864 0.000058032 24 1 0.000023776 0.000072093 0.000040414 25 6 0.000127677 -0.000162276 -0.000151109 26 1 -0.000099066 0.000044637 -0.000058751 27 1 -0.000102292 0.000106972 0.000266167 28 6 -0.000034798 -0.000080101 0.000293496 29 1 0.000092029 -0.000051710 -0.000287289 30 1 -0.000030882 0.000057639 -0.000017704 31 6 -0.000131279 0.000108346 0.000113787 32 1 0.000004442 -0.000056646 0.000050914 33 6 0.000100283 -0.000120295 -0.000211595 34 6 0.000335654 -0.000147462 0.000079576 35 1 -0.000263819 0.000217142 0.000090197 36 1 -0.000058069 -0.000000055 -0.000053961 37 1 -0.000003715 -0.000005971 -0.000046096 38 6 0.000010902 0.000304015 0.000005790 39 1 -0.000050197 -0.000049622 0.000087932 40 7 0.000415967 -0.000272041 0.000131527 41 1 -0.000171317 -0.000078700 -0.000330348 42 1 -0.000062382 0.000288750 -0.000135245 43 1 -0.000200993 0.000068912 0.000362753 44 1 0.000327787 0.000262273 -0.000129582 45 1 -0.000097222 -0.000100588 -0.000080620 46 6 -0.000146237 -0.000251151 -0.000283155 47 1 0.000123071 0.000260405 0.000071835 48 1 -0.000046589 0.000008412 0.000000703 49 6 0.000054701 -0.001194083 0.000362800 50 6 0.000688685 0.000842790 0.000647067 51 1 0.000386333 -0.000711093 -0.000540093 52 1 -0.000708044 0.000278734 -0.000340448 53 1 -0.000128461 -0.000178022 0.000520594 54 6 0.000424231 0.001516589 -0.000252293 55 1 -0.000477110 -0.000515244 -0.000030814 56 6 -0.000154339 -0.000276906 0.000015280 57 1 0.000059985 0.000075096 -0.000047503 58 1 -0.000004217 0.000009218 0.000011603 59 17 0.000068126 0.000057380 -0.000198421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001916849 RMS 0.000336784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt464 Step number 1 out of a maximum of 20 Point Number: 464 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14175 NET REACTION COORDINATE UP TO THIS POINT = 66.05045 # OF POINTS ALONG THE PATH = 464 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.675039 0.013356 -0.343021 2 6 0 -2.425273 0.951558 -0.481166 3 6 0 -1.192150 0.533472 0.356224 4 6 0 -0.815535 -0.918189 0.030561 5 6 0 -2.011240 -1.853659 0.249399 6 6 0 -3.207266 -1.433429 -0.590798 7 1 0 -2.118667 0.810346 -1.528745 8 1 0 -0.513704 -0.987972 -1.020573 9 1 0 0.033280 -1.241306 0.639127 10 1 0 -1.698672 -2.865719 -0.026616 11 1 0 -2.276372 -1.905874 1.310324 12 1 0 -2.941259 -1.534455 -1.652294 13 6 0 -4.682077 0.364676 -1.450880 14 1 0 -4.205164 0.404491 -2.435866 15 1 0 -5.453189 -0.410596 -1.486259 16 1 0 -5.187734 1.315613 -1.272064 17 6 0 -4.413619 0.120828 0.998010 18 1 0 -4.738110 1.143711 1.208069 19 1 0 -5.309473 -0.504664 0.949340 20 1 0 -3.830036 -0.227397 1.850587 21 6 0 -1.308257 0.728632 1.868063 22 1 0 -0.322649 0.725563 2.341076 23 1 0 -1.817446 1.651329 2.155544 24 1 0 -1.860246 -0.095513 2.317073 25 6 0 -2.743666 2.428364 -0.316254 26 1 0 -3.557371 2.744459 -0.970962 27 1 0 -3.043824 2.674979 0.705868 28 6 0 -1.501032 3.301678 -0.721162 29 1 0 -1.329740 3.154792 -1.791191 30 1 0 -1.702718 4.354699 -0.516985 31 6 0 0.102488 1.463056 -0.238729 32 1 0 0.012999 1.269166 -1.311285 33 6 0 -0.383865 2.780049 0.069707 34 6 0 0.090076 3.554205 1.225822 35 1 0 -0.696556 4.181724 1.651971 36 1 0 0.585892 2.958753 1.991048 37 1 0 0.843748 4.251579 0.820551 38 6 0 1.489809 1.060251 0.283730 39 1 0 1.413078 0.468635 1.200234 40 7 0 -6.424560 -3.150684 -0.182354 41 1 0 -7.073741 -3.010952 -0.949478 42 1 0 -6.096118 -4.107668 -0.252034 43 1 0 -6.968947 -3.093887 0.672111 44 1 0 -4.058762 -2.100527 -0.418541 45 1 0 2.051687 1.958806 0.554567 46 6 0 2.310449 0.271075 -0.750845 47 1 0 1.804640 -0.669113 -0.983155 48 1 0 2.357097 0.846702 -1.684563 49 6 0 3.715656 -0.015019 -0.268415 50 6 0 4.697648 1.110318 -0.431783 51 1 0 4.344730 2.027322 0.053829 52 1 0 5.683587 0.885927 -0.025134 53 1 0 4.824648 1.344697 -1.494872 54 6 0 3.995291 -1.219793 0.251100 55 1 0 3.203977 -1.967935 0.273040 56 6 0 5.297440 -1.688723 0.795378 57 1 0 5.179209 -2.105194 1.796709 58 1 0 6.059818 -0.913222 0.827230 59 17 0 5.964969 -3.032240 -0.211354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561395 0.1068807 0.0879744 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1399661915 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000001 -0.000051 0.000138 Rot= 1.000000 0.000047 0.000013 -0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98386581 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19429352D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143459 -0.000331026 0.000070747 2 6 -0.000145743 0.000149187 0.000051559 3 6 -0.000079816 0.000006910 0.000141886 4 6 -0.000234035 0.000023309 -0.000076083 5 6 -0.000040592 0.000037537 0.000070289 6 6 0.000216126 0.000318634 -0.000195622 7 1 0.000041004 -0.000015514 -0.000036836 8 1 -0.000001709 -0.000064034 -0.000070728 9 1 0.000233987 -0.000043160 0.000172044 10 1 0.000038270 -0.000033299 0.000018526 11 1 0.000025400 0.000028089 -0.000070454 12 1 0.000010996 0.000035069 0.000037599 13 6 0.000309427 -0.001637487 0.000043728 14 1 -0.000075198 0.000013640 -0.000019229 15 1 0.000428673 0.000638791 -0.000092223 16 1 -0.000604823 0.000938554 0.000104950 17 6 -0.000018960 -0.000677775 -0.000089918 18 1 -0.000222178 0.000314154 0.000019198 19 1 0.000376734 0.000398962 0.000018485 20 1 -0.000034118 -0.000009758 -0.000044059 21 6 -0.000040947 0.000161127 0.000191391 22 1 -0.000222632 0.000031394 -0.000110691 23 1 0.000186797 -0.000292667 -0.000018805 24 1 0.000051310 0.000147627 -0.000156274 25 6 -0.000022195 0.000076573 0.000088278 26 1 0.000060711 -0.000046598 0.000041581 27 1 0.000086054 -0.000101323 -0.000186996 28 6 0.000054937 0.000073270 -0.000260606 29 1 -0.000078139 0.000009981 0.000215180 30 1 0.000027944 -0.000055977 -0.000007598 31 6 0.000054257 0.000019877 0.000071335 32 1 -0.000016718 0.000064164 -0.000000639 33 6 0.000058565 0.000024992 -0.000005126 34 6 -0.000116282 0.000016167 -0.000049107 35 1 0.000123306 -0.000138469 -0.000076995 36 1 -0.000050102 0.000049236 -0.000038439 37 1 0.000033574 -0.000004742 0.000000022 38 6 -0.000052459 -0.000234333 -0.000101381 39 1 0.000006563 0.000034341 -0.000024701 40 7 -0.000555132 0.000316639 0.000291995 41 1 0.000212085 -0.000126892 0.000159733 42 1 0.000094832 -0.000163907 -0.000105939 43 1 0.000223653 -0.000015084 -0.000316708 44 1 -0.000282908 -0.000174039 0.000125425 45 1 0.000103188 0.000147477 0.000033379 46 6 0.000193046 0.000236491 0.000207125 47 1 -0.000023002 -0.000146362 -0.000035227 48 1 0.000018169 -0.000035514 0.000101350 49 6 0.000102682 0.000726983 -0.000029827 50 6 0.000126304 -0.000263366 0.000043083 51 1 0.000160787 -0.000161562 -0.000041601 52 1 -0.000541295 0.000178202 -0.000196453 53 1 -0.000061617 -0.000040452 0.000235006 54 6 -0.000189871 -0.000675300 0.000033353 55 1 0.000172190 0.000211603 -0.000069169 56 6 0.000193204 0.000198166 0.000124536 57 1 0.000013011 -0.000035455 0.000050773 58 1 -0.000170516 -0.000195062 -0.000022446 59 17 -0.000013342 0.000092011 -0.000212676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637487 RMS 0.000235260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt465 Step number 1 out of a maximum of 20 Point Number: 465 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13620 NET REACTION COORDINATE UP TO THIS POINT = 66.18665 # OF POINTS ALONG THE PATH = 465 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.675031 0.011919 -0.343502 2 6 0 -2.425788 0.951706 -0.482098 3 6 0 -1.192984 0.534181 0.355985 4 6 0 -0.815204 -0.917529 0.031323 5 6 0 -2.010507 -1.853252 0.250501 6 6 0 -3.206412 -1.434152 -0.590756 7 1 0 -2.118353 0.809558 -1.529476 8 1 0 -0.512728 -0.988820 -1.019722 9 1 0 0.034311 -1.238969 0.641383 10 1 0 -1.697153 -2.865828 -0.023668 11 1 0 -2.275892 -1.903858 1.311468 12 1 0 -2.940320 -1.535698 -1.651968 13 6 0 -4.680874 0.361699 -1.452024 14 1 0 -4.203819 0.401098 -2.436987 15 1 0 -5.451865 -0.410568 -1.489034 16 1 0 -5.189646 1.315070 -1.276087 17 6 0 -4.413000 0.120801 0.996993 18 1 0 -4.738457 1.145005 1.205084 19 1 0 -5.309087 -0.501379 0.948622 20 1 0 -3.830119 -0.226603 1.850470 21 6 0 -1.309403 0.729359 1.867514 22 1 0 -0.324015 0.727204 2.339900 23 1 0 -1.818293 1.650599 2.156313 24 1 0 -1.860406 -0.095585 2.315119 25 6 0 -2.743242 2.428323 -0.317837 26 1 0 -3.556955 2.744088 -0.972133 27 1 0 -3.042584 2.674258 0.703955 28 6 0 -1.500620 3.300981 -0.723804 29 1 0 -1.329764 3.151890 -1.793075 30 1 0 -1.702238 4.354238 -0.521486 31 6 0 0.103302 1.463502 -0.238633 32 1 0 0.014291 1.269161 -1.311007 33 6 0 -0.383879 2.780220 0.068288 34 6 0 0.089164 3.554920 1.223870 35 1 0 -0.696267 4.184976 1.647105 36 1 0 0.581747 2.959604 1.991015 37 1 0 0.846300 4.248999 0.818912 38 6 0 1.489837 1.060897 0.285812 39 1 0 1.411583 0.468823 1.201943 40 7 0 -6.425816 -3.149923 -0.178779 41 1 0 -7.074650 -3.011242 -0.945471 42 1 0 -6.096065 -4.106990 -0.248270 43 1 0 -6.969434 -3.093643 0.675105 44 1 0 -4.058554 -2.101614 -0.416521 45 1 0 2.051269 1.959886 0.558482 46 6 0 2.312345 0.272821 -0.747285 47 1 0 1.806986 -0.667565 -0.981176 48 1 0 2.360409 0.848793 -1.680164 49 6 0 3.716465 -0.013987 -0.263916 50 6 0 4.697221 1.110454 -0.425060 51 1 0 4.332458 2.032782 0.041920 52 1 0 5.676001 0.895350 0.002647 53 1 0 4.843032 1.331095 -1.488815 54 6 0 3.995128 -1.221065 0.252087 55 1 0 3.202968 -1.968006 0.270794 56 6 0 5.296659 -1.692023 0.796545 57 1 0 5.178529 -2.112954 1.796105 58 1 0 6.058205 -0.917354 0.830724 59 17 0 5.964225 -3.031380 -0.216597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561454 0.1068926 0.0879803 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2650867237 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000023 -0.000035 0.000168 Rot= 1.000000 0.000047 0.000019 0.000001 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98386841 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19473033D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191633 0.000229842 -0.000078077 2 6 0.000239307 -0.000270418 -0.000102418 3 6 0.000093234 -0.000023599 -0.000039875 4 6 0.000211157 -0.000062146 0.000127851 5 6 0.000024739 -0.000102056 0.000087316 6 6 -0.000189285 -0.000274988 0.000304914 7 1 -0.000027949 0.000011063 0.000035428 8 1 -0.000008749 0.000039653 0.000057609 9 1 -0.000236892 0.000020799 -0.000169607 10 1 -0.000042397 0.000115383 0.000018171 11 1 -0.000027878 -0.000016921 -0.000109959 12 1 -0.000008638 -0.000039626 -0.000038712 13 6 -0.000172538 0.001202691 -0.000120524 14 1 0.000036778 0.000023135 0.000031210 15 1 -0.000434432 -0.000553547 0.000040361 16 1 0.000512560 -0.000668286 -0.000024771 17 6 0.000159622 0.000706586 0.000217504 18 1 0.000196143 -0.000293924 -0.000022878 19 1 -0.000436664 -0.000454721 0.000005268 20 1 -0.000102542 0.000034016 -0.000109066 21 6 0.000217200 -0.000147663 -0.000096122 22 1 0.000046858 -0.000078372 0.000064372 23 1 -0.000211152 0.000278523 0.000015690 24 1 -0.000063500 -0.000042497 0.000090804 25 6 -0.000029140 -0.000033222 -0.000110784 26 1 -0.000132480 0.000056237 -0.000065010 27 1 -0.000055853 0.000108711 0.000204301 28 6 -0.000008738 -0.000079021 -0.000011933 29 1 0.000023244 0.000025216 -0.000099057 30 1 0.000013082 0.000012727 0.000023698 31 6 -0.000098136 0.000016525 0.000019680 32 1 0.000025577 -0.000045289 -0.000073358 33 6 0.000043921 -0.000025055 -0.000126041 34 6 0.000145834 0.000123940 -0.000097118 35 1 -0.000085127 0.000080197 0.000055151 36 1 0.000020887 -0.000040967 0.000066411 37 1 -0.000056894 -0.000030378 0.000052057 38 6 0.000044510 0.000122690 0.000221420 39 1 0.000025932 0.000057724 -0.000039128 40 7 0.000396926 -0.000275204 0.000042632 41 1 -0.000169075 -0.000029866 -0.000289574 42 1 -0.000034398 0.000255155 -0.000086207 43 1 -0.000209846 0.000058381 0.000361853 44 1 0.000245627 0.000166535 -0.000133278 45 1 -0.000104967 -0.000141614 -0.000045786 46 6 -0.000118342 -0.000227784 0.000009341 47 1 0.000006258 0.000038587 -0.000027511 48 1 0.000011806 0.000133479 -0.000195025 49 6 -0.000196678 -0.000471033 0.000275384 50 6 0.000559049 0.000526147 0.000149407 51 1 0.000281217 -0.000261980 -0.000172392 52 1 -0.000317558 0.000127520 -0.000170772 53 1 -0.000124984 -0.000015027 0.000276449 54 6 -0.000154588 -0.000000894 0.000135554 55 1 0.000119055 0.000046812 -0.000026342 56 6 -0.000368856 -0.000378336 -0.000222405 57 1 -0.000045069 0.000006285 -0.000034069 58 1 0.000370495 0.000324902 0.000050505 59 17 0.000010696 0.000134972 -0.000102539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202691 RMS 0.000211231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt466 Step number 1 out of a maximum of 20 Point Number: 466 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13710 NET REACTION COORDINATE UP TO THIS POINT = 66.32374 # OF POINTS ALONG THE PATH = 466 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.674464 0.011790 -0.344424 2 6 0 -2.424610 0.950314 -0.482839 3 6 0 -1.192305 0.533811 0.356352 4 6 0 -0.814892 -0.918142 0.032821 5 6 0 -2.010386 -1.853593 0.251954 6 6 0 -3.206081 -1.435096 -0.589612 7 1 0 -2.116928 0.807242 -1.529905 8 1 0 -0.512171 -0.989637 -1.018009 9 1 0 0.033607 -1.240032 0.642641 10 1 0 -1.696910 -2.865773 -0.022076 11 1 0 -2.276683 -1.904242 1.312335 12 1 0 -2.939604 -1.537952 -1.650783 13 6 0 -4.679984 0.361158 -1.453651 14 1 0 -4.202314 0.398808 -2.438383 15 1 0 -5.451522 -0.412851 -1.488767 16 1 0 -5.185874 1.313249 -1.277462 17 6 0 -4.414245 0.121268 0.995830 18 1 0 -4.739060 1.144718 1.204173 19 1 0 -5.310244 -0.503836 0.947073 20 1 0 -3.832089 -0.226433 1.848981 21 6 0 -1.309844 0.730450 1.867635 22 1 0 -0.324961 0.728430 2.341128 23 1 0 -1.819636 1.652880 2.153787 24 1 0 -1.862041 -0.093521 2.316375 25 6 0 -2.743500 2.427565 -0.321005 26 1 0 -3.556786 2.742198 -0.976912 27 1 0 -3.044153 2.676053 0.700379 28 6 0 -1.500455 3.300134 -0.727107 29 1 0 -1.328669 3.150475 -1.796291 30 1 0 -1.702192 4.353567 -0.525756 31 6 0 0.103091 1.463165 -0.238302 32 1 0 0.015886 1.267246 -1.310800 33 6 0 -0.384205 2.780617 0.066470 34 6 0 0.088069 3.557082 1.221460 35 1 0 -0.697332 4.189203 1.642175 36 1 0 0.578716 2.962477 1.990694 37 1 0 0.846880 4.249150 0.816730 38 6 0 1.489453 1.061486 0.287714 39 1 0 1.410696 0.469157 1.203376 40 7 0 -6.427025 -3.148587 -0.174711 41 1 0 -7.078553 -3.011427 -0.940218 42 1 0 -6.096252 -4.104933 -0.243836 43 1 0 -6.969525 -3.091958 0.680813 44 1 0 -4.057697 -2.102116 -0.416023 45 1 0 2.049865 1.960395 0.561157 46 6 0 2.313060 0.274245 -0.745672 47 1 0 1.806894 -0.665196 -0.982283 48 1 0 2.363735 0.852391 -1.678006 49 6 0 3.716187 -0.014239 -0.259394 50 6 0 4.699247 1.111148 -0.414701 51 1 0 4.334487 2.032230 0.051647 52 1 0 5.675331 0.895322 0.016712 53 1 0 4.848805 1.333119 -1.476705 54 6 0 3.993876 -1.223031 0.252645 55 1 0 3.202309 -1.970415 0.267854 56 6 0 5.294791 -1.695972 0.796259 57 1 0 5.174631 -2.121766 1.793637 58 1 0 6.057162 -0.920268 0.836915 59 17 0 5.964941 -3.029705 -0.222108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561521 0.1068879 0.0879755 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1693070166 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000022 -0.000062 0.000221 Rot= 1.000000 0.000041 0.000020 0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98387833 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19498227D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009489 -0.000199217 0.000187071 2 6 -0.000189336 0.000175840 -0.000010143 3 6 -0.000019456 0.000014329 -0.000027635 4 6 -0.000147805 0.000058292 -0.000080960 5 6 -0.000060413 0.000068391 -0.000040987 6 6 0.000129109 0.000148191 -0.000135128 7 1 0.000029026 0.000001282 -0.000009968 8 1 -0.000000522 -0.000017010 -0.000033135 9 1 0.000184179 -0.000050427 0.000132793 10 1 0.000015015 -0.000120593 -0.000017731 11 1 0.000016603 0.000008641 0.000140924 12 1 -0.000011357 0.000027920 0.000027661 13 6 0.000159877 -0.000912259 -0.000088319 14 1 -0.000047512 0.000034995 0.000002851 15 1 0.000188680 0.000304531 -0.000045568 16 1 -0.000368625 0.000577145 0.000053435 17 6 -0.000251664 -0.000431667 -0.000326203 18 1 -0.000110190 0.000140407 0.000005675 19 1 0.000316315 0.000343267 -0.000017448 20 1 0.000161455 -0.000045819 0.000215709 21 6 -0.000194566 0.000129590 0.000030997 22 1 0.000012679 -0.000006079 0.000054533 23 1 0.000087685 -0.000113687 0.000013155 24 1 0.000039991 0.000089221 -0.000063690 25 6 0.000094972 -0.000031671 0.000040996 26 1 0.000061897 -0.000036261 0.000045589 27 1 0.000052775 -0.000076921 -0.000110538 28 6 -0.000000325 0.000008359 -0.000026750 29 1 -0.000000463 -0.000024807 -0.000002207 30 1 -0.000020367 0.000012569 0.000002051 31 6 0.000042188 -0.000015959 0.000026127 32 1 -0.000047500 0.000045708 0.000079999 33 6 0.000021438 -0.000079125 -0.000101676 34 6 0.000004621 -0.000007432 -0.000027306 35 1 0.000009999 -0.000020186 0.000011533 36 1 -0.000053665 0.000016274 -0.000026625 37 1 0.000020459 0.000041965 -0.000014564 38 6 -0.000075735 -0.000012933 -0.000143167 39 1 0.000019773 -0.000054482 0.000037845 40 7 -0.000449067 0.000227361 0.000260435 41 1 0.000206238 -0.000135696 0.000080195 42 1 0.000034996 -0.000066503 -0.000114480 43 1 0.000188811 -0.000015117 -0.000197296 44 1 -0.000145994 -0.000084435 0.000050592 45 1 0.000043361 0.000046313 -0.000003127 46 6 0.000071539 0.000149874 -0.000049009 47 1 0.000115708 0.000098046 0.000007533 48 1 -0.000025852 -0.000130372 0.000240127 49 6 0.000135034 0.000178178 0.000029050 50 6 -0.000279965 -0.000567564 0.000175507 51 1 -0.000166931 0.000367744 0.000212352 52 1 0.000159713 -0.000112914 -0.000031892 53 1 0.000007358 0.000052874 -0.000297044 54 6 0.000001245 0.000011299 0.000053820 55 1 -0.000012931 0.000005360 -0.000082947 56 6 0.000396132 0.000281624 0.000203617 57 1 0.000019755 -0.000024941 -0.000092709 58 1 -0.000387039 -0.000389729 -0.000066456 59 17 0.000009166 0.000118216 -0.000137460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912259 RMS 0.000164581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt467 Step number 1 out of a maximum of 20 Point Number: 467 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13653 NET REACTION COORDINATE UP TO THIS POINT = 66.46027 # OF POINTS ALONG THE PATH = 467 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.673805 0.010180 -0.344921 2 6 0 -2.424653 0.949887 -0.484046 3 6 0 -1.192578 0.534226 0.356201 4 6 0 -0.814194 -0.917996 0.033994 5 6 0 -2.009482 -1.853861 0.253067 6 6 0 -3.204757 -1.436220 -0.589664 7 1 0 -2.116074 0.805871 -1.530782 8 1 0 -0.510387 -0.990470 -1.016545 9 1 0 0.034693 -1.238639 0.645329 10 1 0 -1.695556 -2.866691 -0.019260 11 1 0 -2.275740 -1.902981 1.314052 12 1 0 -2.937771 -1.539156 -1.650467 13 6 0 -4.678684 0.357894 -1.455175 14 1 0 -4.200334 0.393260 -2.439760 15 1 0 -5.450408 -0.414060 -1.490114 16 1 0 -5.186558 1.312372 -1.283481 17 6 0 -4.413725 0.120816 0.994488 18 1 0 -4.739059 1.145387 1.200622 19 1 0 -5.309827 -0.500988 0.945544 20 1 0 -3.831819 -0.224755 1.849972 21 6 0 -1.311410 0.732679 1.867227 22 1 0 -0.327070 0.733171 2.342049 23 1 0 -1.822735 1.654184 2.152212 24 1 0 -1.862429 -0.091476 2.316576 25 6 0 -2.742517 2.426522 -0.322607 26 1 0 -3.555519 2.740819 -0.978499 27 1 0 -3.043155 2.674274 0.698386 28 6 0 -1.499887 3.299126 -0.728864 29 1 0 -1.327189 3.147566 -1.797867 30 1 0 -1.702500 4.352691 -0.529047 31 6 0 0.103217 1.463340 -0.237547 32 1 0 0.016357 1.267215 -1.309556 33 6 0 -0.384267 2.780806 0.065776 34 6 0 0.086850 3.558936 1.220018 35 1 0 -0.699133 4.191604 1.638817 36 1 0 0.576654 2.965754 1.990395 37 1 0 0.846007 4.250598 0.814781 38 6 0 1.489391 1.063245 0.288933 39 1 0 1.410374 0.470819 1.205098 40 7 0 -6.428539 -3.146985 -0.171181 41 1 0 -7.079361 -3.009391 -0.936337 42 1 0 -6.098413 -4.103826 -0.239788 43 1 0 -6.970555 -3.089802 0.683667 44 1 0 -4.056770 -2.103418 -0.415145 45 1 0 2.049084 1.962955 0.562431 46 6 0 2.313947 0.276038 -0.743447 47 1 0 1.807586 -0.662923 -0.979924 48 1 0 2.364432 0.853521 -1.675080 49 6 0 3.716663 -0.013743 -0.257232 50 6 0 4.699988 1.110677 -0.407598 51 1 0 4.348053 2.023041 0.086430 52 1 0 5.681806 0.883347 0.003069 53 1 0 4.833668 1.356772 -1.466666 54 6 0 3.993014 -1.223722 0.252066 55 1 0 3.200057 -1.971190 0.262132 56 6 0 5.292700 -1.699061 0.797212 57 1 0 5.170666 -2.129377 1.792389 58 1 0 6.053232 -0.924607 0.840674 59 17 0 5.964617 -3.028998 -0.226255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561397 0.1069035 0.0879834 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2797998809 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000016 0.000022 0.000186 Rot= 1.000000 0.000019 0.000016 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98388203 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19497098D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060553 0.000225707 -0.000089876 2 6 0.000291972 -0.000326517 0.000014462 3 6 0.000093129 -0.000084751 0.000026533 4 6 0.000206970 -0.000028263 0.000197022 5 6 0.000048063 -0.000025483 0.000267936 6 6 -0.000113563 -0.000171844 0.000283616 7 1 -0.000025208 0.000013952 0.000006974 8 1 -0.000015394 0.000034747 0.000019649 9 1 -0.000222748 0.000035848 -0.000153079 10 1 -0.000034704 0.000085833 -0.000003610 11 1 -0.000016805 -0.000012459 -0.000202358 12 1 -0.000004800 -0.000051369 -0.000068636 13 6 -0.000111930 0.000954988 -0.000205607 14 1 -0.000025832 0.000024030 0.000053820 15 1 -0.000343359 -0.000426144 0.000011890 16 1 0.000482298 -0.000623469 0.000060469 17 6 0.000494768 0.000788836 0.000429224 18 1 0.000147885 -0.000238775 -0.000036921 19 1 -0.000486175 -0.000551012 0.000033280 20 1 -0.000272026 0.000041616 -0.000380186 21 6 0.000019536 -0.000072242 0.000031027 22 1 0.000005767 -0.000053271 -0.000034028 23 1 -0.000040410 0.000103615 0.000012723 24 1 -0.000021672 -0.000033171 0.000000684 25 6 -0.000109000 0.000050379 -0.000168690 26 1 -0.000134763 0.000079045 -0.000049130 27 1 -0.000056073 0.000107796 0.000180654 28 6 -0.000040307 -0.000013468 -0.000308427 29 1 -0.000057537 0.000073365 0.000124054 30 1 0.000005629 -0.000001604 -0.000014923 31 6 -0.000017936 0.000063665 0.000077211 32 1 -0.000023938 -0.000042152 -0.000238222 33 6 0.000004770 0.000075169 -0.000002765 34 6 -0.000005627 0.000168340 -0.000190841 35 1 0.000024127 -0.000019557 0.000028055 36 1 0.000061856 -0.000103042 0.000142273 37 1 -0.000046064 -0.000021431 0.000031296 38 6 0.000134180 -0.000121164 0.000404731 39 1 0.000078150 0.000139825 -0.000178371 40 7 0.000318077 -0.000109632 0.000136934 41 1 -0.000139711 -0.000078895 -0.000363694 42 1 -0.000020246 0.000135666 -0.000147850 43 1 -0.000172124 0.000063704 0.000399439 44 1 0.000148132 0.000093678 -0.000106494 45 1 -0.000064004 -0.000123217 -0.000045704 46 6 -0.000023883 -0.000012429 0.000265189 47 1 0.000009713 -0.000119498 -0.000052733 48 1 0.000062820 0.000187182 -0.000267885 49 6 -0.000116692 0.000121011 -0.000184750 50 6 -0.000159013 0.000489898 0.000437345 51 1 -0.000197066 0.000169154 -0.000050795 52 1 0.000541934 -0.000306671 0.000013922 53 1 -0.000169306 -0.000169077 -0.000111009 54 6 -0.000430780 -0.000894651 0.000188031 55 1 0.000527785 0.000420863 0.000067446 56 6 -0.000666656 -0.000729653 -0.000363307 57 1 0.000024583 0.000060273 -0.000094309 58 1 0.000638293 0.000532033 0.000154037 59 17 -0.000045635 0.000224696 0.000014272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954988 RMS 0.000242100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt468 Step number 1 out of a maximum of 20 Point Number: 468 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14448 NET REACTION COORDINATE UP TO THIS POINT = 66.60476 # OF POINTS ALONG THE PATH = 468 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.673851 0.010704 -0.345663 2 6 0 -2.423852 0.949326 -0.483675 3 6 0 -1.192350 0.533972 0.357166 4 6 0 -0.813928 -0.918182 0.035391 5 6 0 -2.009424 -1.853781 0.253756 6 6 0 -3.204855 -1.436366 -0.589096 7 1 0 -2.115034 0.804975 -1.530291 8 1 0 -0.509820 -0.990594 -1.015029 9 1 0 0.033669 -1.239559 0.646743 10 1 0 -1.695249 -2.865880 -0.019853 11 1 0 -2.276915 -1.904392 1.313613 12 1 0 -2.937649 -1.540177 -1.650131 13 6 0 -4.677963 0.358823 -1.456337 14 1 0 -4.199300 0.393493 -2.440780 15 1 0 -5.450300 -0.414260 -1.490318 16 1 0 -5.182051 1.311403 -1.281828 17 6 0 -4.414234 0.121556 0.994016 18 1 0 -4.739350 1.144993 1.201517 19 1 0 -5.310146 -0.504829 0.945038 20 1 0 -3.833195 -0.226588 1.846831 21 6 0 -1.310936 0.732007 1.867998 22 1 0 -0.326097 0.732215 2.340955 23 1 0 -1.821747 1.653730 2.153200 24 1 0 -1.861881 -0.092496 2.317198 25 6 0 -2.743707 2.426923 -0.324250 26 1 0 -3.556384 2.740547 -0.981435 27 1 0 -3.045806 2.676532 0.696622 28 6 0 -1.500393 3.299670 -0.729944 29 1 0 -1.328137 3.149755 -1.798522 30 1 0 -1.702828 4.353093 -0.529264 31 6 0 0.103650 1.463716 -0.237622 32 1 0 0.017691 1.266511 -1.310150 33 6 0 -0.384464 2.781249 0.065179 34 6 0 0.086729 3.558892 1.219447 35 1 0 -0.699822 4.189229 1.640012 36 1 0 0.578563 2.966058 1.989363 37 1 0 0.843965 4.252753 0.814935 38 6 0 1.490062 1.063562 0.289711 39 1 0 1.412178 0.472735 1.205951 40 7 0 -6.428261 -3.147343 -0.170367 41 1 0 -7.079652 -3.008495 -0.935878 42 1 0 -6.100276 -4.104937 -0.239630 43 1 0 -6.970391 -3.088954 0.685336 44 1 0 -4.056333 -2.103731 -0.415460 45 1 0 2.049569 1.963531 0.561546 46 6 0 2.313304 0.275759 -0.742902 47 1 0 1.806407 -0.663765 -0.979130 48 1 0 2.364117 0.853369 -1.675738 49 6 0 3.716033 -0.014204 -0.257683 50 6 0 4.699211 1.111914 -0.405996 51 1 0 4.364687 2.013136 0.121913 52 1 0 5.691985 0.868215 -0.030118 53 1 0 4.803684 1.384287 -1.461897 54 6 0 3.992688 -1.225594 0.250335 55 1 0 3.201737 -1.972015 0.262345 56 6 0 5.292063 -1.700170 0.795737 57 1 0 5.168031 -2.129314 1.790779 58 1 0 6.054924 -0.923741 0.843896 59 17 0 5.965244 -3.028724 -0.225961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560890 0.1069030 0.0879809 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1657881941 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000010 -0.000023 0.000026 Rot= 1.000000 -0.000019 -0.000002 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98388078 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19431526D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228918 -0.000250340 0.000181769 2 6 -0.000258848 0.000247851 -0.000158329 3 6 0.000032178 0.000092115 -0.000166077 4 6 -0.000194948 0.000116169 -0.000135683 5 6 -0.000151978 0.000022504 -0.000240824 6 6 0.000196452 0.000118202 -0.000156481 7 1 0.000023582 0.000022248 0.000016690 8 1 -0.000012003 -0.000011771 0.000012132 9 1 0.000205732 -0.000010416 0.000125480 10 1 0.000004672 -0.000120479 0.000005222 11 1 0.000016958 0.000021687 0.000287909 12 1 -0.000022115 0.000045574 0.000115639 13 6 0.000405113 -0.001206665 -0.000097510 14 1 -0.000090065 0.000088300 0.000054136 15 1 0.000122335 0.000256413 -0.000052519 16 1 -0.000623908 0.000941489 0.000019215 17 6 -0.000883433 -0.000810859 -0.000745009 18 1 -0.000130121 0.000143630 0.000038246 19 1 0.000578251 0.000680752 -0.000011762 20 1 0.000472844 -0.000073586 0.000618380 21 6 -0.000140526 0.000005541 -0.000098296 22 1 0.000142273 -0.000056502 0.000205818 23 1 -0.000058382 0.000088592 0.000044225 24 1 0.000031389 0.000074511 -0.000017811 25 6 0.000211485 -0.000093225 0.000176050 26 1 0.000094003 -0.000069979 0.000045221 27 1 0.000105691 -0.000096565 -0.000203494 28 6 -0.000099420 -0.000003118 0.000391686 29 1 0.000099696 -0.000105540 -0.000287474 30 1 -0.000013438 0.000024718 0.000000404 31 6 -0.000013638 -0.000069228 -0.000004076 32 1 -0.000089560 0.000041837 0.000195315 33 6 -0.000031691 -0.000206173 -0.000300140 34 6 0.000123442 0.000032398 0.000174289 35 1 -0.000127870 0.000125159 0.000074075 36 1 -0.000077696 -0.000022395 -0.000094749 37 1 0.000013935 0.000034159 -0.000066605 38 6 -0.000174218 0.000317649 -0.000333586 39 1 -0.000070191 -0.000206076 0.000260149 40 7 -0.000455754 0.000034203 0.000149792 41 1 0.000269635 -0.000143588 0.000183057 42 1 -0.000039718 0.000163819 -0.000066772 43 1 0.000210235 -0.000040615 -0.000240044 44 1 -0.000098399 -0.000027993 0.000059159 45 1 0.000063283 0.000025400 -0.000022036 46 6 -0.000096156 -0.000075097 -0.000334063 47 1 0.000179612 0.000280088 0.000055813 48 1 -0.000064462 -0.000186535 0.000341634 49 6 0.000293789 -0.000380489 0.000037237 50 6 -0.000137103 0.000149761 0.000789826 51 1 0.000095560 -0.000427789 -0.000318225 52 1 -0.000039777 0.000037573 -0.000105955 53 1 -0.000101029 -0.000123158 -0.000031421 54 6 0.000520356 0.001249515 -0.000153647 55 1 -0.000583621 -0.000493302 -0.000127475 56 6 0.000916966 0.001013915 0.000156093 57 1 0.000026629 -0.000198190 0.000148483 58 1 -0.000948824 -0.000884242 -0.000177423 59 17 0.000143877 -0.000101858 -0.000215658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249515 RMS 0.000307431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt469 Step number 1 out of a maximum of 20 Point Number: 469 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13928 NET REACTION COORDINATE UP TO THIS POINT = 66.74403 # OF POINTS ALONG THE PATH = 469 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.672957 0.010251 -0.345357 2 6 0 -2.424012 0.949543 -0.484795 3 6 0 -1.192188 0.534665 0.356527 4 6 0 -0.814093 -0.917748 0.035763 5 6 0 -2.009419 -1.853860 0.254825 6 6 0 -3.203661 -1.436415 -0.588884 7 1 0 -2.115185 0.805137 -1.531319 8 1 0 -0.510049 -0.990652 -1.014607 9 1 0 0.034672 -1.237615 0.647654 10 1 0 -1.695524 -2.866659 -0.017490 11 1 0 -2.276368 -1.903011 1.315633 12 1 0 -2.935826 -1.539875 -1.649433 13 6 0 -4.677967 0.357145 -1.456275 14 1 0 -4.199970 0.391057 -2.440886 15 1 0 -5.450529 -0.415152 -1.489489 16 1 0 -5.185598 1.312535 -1.286109 17 6 0 -4.414339 0.120871 0.993503 18 1 0 -4.740435 1.145294 1.199028 19 1 0 -5.309924 -0.501625 0.944531 20 1 0 -3.831906 -0.223223 1.849997 21 6 0 -1.311817 0.733940 1.867552 22 1 0 -0.327333 0.734126 2.343298 23 1 0 -1.823014 1.656358 2.151370 24 1 0 -1.863447 -0.089956 2.317680 25 6 0 -2.742337 2.426231 -0.324354 26 1 0 -3.555276 2.739981 -0.980554 27 1 0 -3.043203 2.674850 0.696298 28 6 0 -1.500250 3.299062 -0.730626 29 1 0 -1.326692 3.147444 -1.799805 30 1 0 -1.703162 4.352661 -0.531109 31 6 0 0.102715 1.462963 -0.237726 32 1 0 0.015815 1.265936 -1.309615 33 6 0 -0.384773 2.781082 0.064366 34 6 0 0.086286 3.560811 1.218239 35 1 0 -0.701245 4.190035 1.639569 36 1 0 0.579742 2.968782 1.987374 37 1 0 0.840796 4.256513 0.811616 38 6 0 1.489252 1.064103 0.289402 39 1 0 1.411226 0.472967 1.206680 40 7 0 -6.428790 -3.147070 -0.169736 41 1 0 -7.078523 -3.006596 -0.935347 42 1 0 -6.101644 -4.104446 -0.239043 43 1 0 -6.970935 -3.089282 0.685304 44 1 0 -4.055570 -2.103650 -0.415494 45 1 0 2.049264 1.963875 0.560504 46 6 0 2.313236 0.275200 -0.742112 47 1 0 1.807051 -0.663805 -0.976589 48 1 0 2.363311 0.851139 -1.674752 49 6 0 3.716113 -0.014869 -0.256149 50 6 0 4.699457 1.110798 -0.400838 51 1 0 4.382395 2.001296 0.155323 52 1 0 5.701479 0.853383 -0.056832 53 1 0 4.778368 1.407635 -1.453656 54 6 0 3.992696 -1.224902 0.251835 55 1 0 3.200455 -1.973316 0.260054 56 6 0 5.292274 -1.700395 0.796289 57 1 0 5.169418 -2.133459 1.790453 58 1 0 6.051674 -0.926085 0.842248 59 17 0 5.965552 -3.028553 -0.228434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561146 0.1069040 0.0879801 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2606258942 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000047 0.000026 0.000066 Rot= 1.000000 0.000010 -0.000001 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98387649 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19431102D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267163 0.000055861 -0.000156113 2 6 0.000191848 -0.000194842 0.000232408 3 6 -0.000077033 -0.000117858 0.000079156 4 6 0.000237306 -0.000147929 0.000231432 5 6 0.000195573 0.000063119 0.000270924 6 6 -0.000224165 -0.000052137 0.000079010 7 1 0.000008102 -0.000024190 -0.000019537 8 1 0.000013704 -0.000027105 -0.000016087 9 1 -0.000210692 -0.000003377 -0.000167031 10 1 0.000014402 0.000067375 0.000018127 11 1 0.000000604 0.000016446 -0.000203187 12 1 0.000031950 -0.000025226 -0.000076560 13 6 -0.000497947 0.000777046 0.000009376 14 1 0.000028590 -0.000022025 -0.000046004 15 1 0.000013142 -0.000040044 -0.000031626 16 1 0.000603923 -0.000894681 0.000074153 17 6 0.000917733 0.000817480 0.000722683 18 1 0.000124221 -0.000204462 -0.000061177 19 1 -0.000445955 -0.000583229 0.000023646 20 1 -0.000536223 0.000103157 -0.000681319 21 6 0.000067834 -0.000005725 0.000277994 22 1 -0.000290503 -0.000003921 -0.000214361 23 1 0.000089613 -0.000141890 0.000007573 24 1 0.000089161 0.000199270 -0.000166728 25 6 -0.000153960 0.000044220 -0.000199917 26 1 -0.000147589 0.000063199 -0.000061451 27 1 -0.000083780 0.000069020 0.000228600 28 6 0.000137843 0.000005009 -0.000524192 29 1 -0.000129714 0.000081811 0.000303295 30 1 0.000017135 -0.000023945 -0.000017173 31 6 0.000046394 0.000265323 0.000284433 32 1 0.000041566 -0.000020937 -0.000211157 33 6 0.000144431 0.000238856 0.000215874 34 6 -0.000107498 -0.000145523 -0.000243389 35 1 -0.000015356 -0.000059443 -0.000045068 36 1 0.000052386 0.000003414 0.000044424 37 1 0.000047031 -0.000045720 0.000014425 38 6 0.000052968 -0.000325173 0.000261300 39 1 0.000007404 0.000220714 -0.000252409 40 7 0.000110704 0.000209156 0.000338157 41 1 -0.000156237 -0.000083679 -0.000278706 42 1 0.000126298 -0.000198480 -0.000194779 43 1 -0.000094186 0.000089114 0.000154962 44 1 0.000008125 0.000030023 -0.000017934 45 1 -0.000018878 0.000112173 0.000008301 46 6 0.000154778 0.000142724 0.000467004 47 1 -0.000166800 -0.000373774 -0.000116314 48 1 0.000075062 0.000148693 -0.000211972 49 6 -0.000161675 0.000823320 -0.000230011 50 6 0.000608093 0.000493147 -0.000225904 51 1 0.000126198 -0.000453113 -0.000201867 52 1 -0.000749083 0.000325837 -0.000229170 53 1 0.000002012 -0.000311012 0.000761896 54 6 -0.000494478 -0.001481605 0.000037300 55 1 0.000564326 0.000481249 0.000051271 56 6 -0.000992117 -0.001289143 -0.000076322 57 1 0.000073377 0.000251983 -0.000184009 58 1 0.001030910 0.000895604 0.000233983 59 17 -0.000033715 0.000205844 -0.000070232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481605 RMS 0.000331582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt470 Step number 1 out of a maximum of 20 Point Number: 470 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13536 NET REACTION COORDINATE UP TO THIS POINT = 66.87940 # OF POINTS ALONG THE PATH = 470 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.673546 0.009686 -0.346572 2 6 0 -2.424040 0.949051 -0.484860 3 6 0 -1.192875 0.534903 0.357146 4 6 0 -0.813338 -0.917527 0.037491 5 6 0 -2.008753 -1.852854 0.257046 6 6 0 -3.203644 -1.437314 -0.587911 7 1 0 -2.114243 0.803819 -1.531156 8 1 0 -0.508700 -0.991352 -1.012685 9 1 0 0.034295 -1.237540 0.649656 10 1 0 -1.694470 -2.866130 -0.013351 11 1 0 -2.276411 -1.900412 1.317460 12 1 0 -2.934995 -1.542294 -1.648341 13 6 0 -4.677253 0.356196 -1.458188 14 1 0 -4.198316 0.389421 -2.442570 15 1 0 -5.450207 -0.415354 -1.491869 16 1 0 -5.180664 1.309588 -1.285006 17 6 0 -4.413578 0.122771 0.992538 18 1 0 -4.739110 1.146695 1.197672 19 1 0 -5.309313 -0.503171 0.944497 20 1 0 -3.832635 -0.223614 1.846329 21 6 0 -1.312706 0.734848 1.867833 22 1 0 -0.328209 0.736310 2.341667 23 1 0 -1.824333 1.656187 2.152326 24 1 0 -1.862730 -0.089695 2.317292 25 6 0 -2.743685 2.426479 -0.326784 26 1 0 -3.556412 2.739382 -0.984158 27 1 0 -3.045678 2.676711 0.693767 28 6 0 -1.500672 3.298829 -0.733707 29 1 0 -1.327452 3.145721 -1.801895 30 1 0 -1.704007 4.352773 -0.536288 31 6 0 0.103325 1.464635 -0.236915 32 1 0 0.017479 1.266490 -1.309143 33 6 0 -0.385334 2.782282 0.063541 34 6 0 0.084284 3.561576 1.217082 35 1 0 -0.704103 4.190536 1.637123 36 1 0 0.577435 2.970365 1.987099 37 1 0 0.839368 4.257361 0.811198 38 6 0 1.489233 1.065314 0.291631 39 1 0 1.410579 0.476065 1.208911 40 7 0 -6.428388 -3.147161 -0.167857 41 1 0 -7.078224 -3.005490 -0.933876 42 1 0 -6.103399 -4.106014 -0.238353 43 1 0 -6.970048 -3.087463 0.687651 44 1 0 -4.055099 -2.104929 -0.414073 45 1 0 2.048181 1.966304 0.562205 46 6 0 2.313520 0.275925 -0.738691 47 1 0 1.807193 -0.664253 -0.973797 48 1 0 2.364197 0.851765 -1.671878 49 6 0 3.716150 -0.014548 -0.254004 50 6 0 4.698467 1.112278 -0.395705 51 1 0 4.393174 1.993139 0.183228 52 1 0 5.705951 0.846194 -0.076428 53 1 0 4.758149 1.425148 -1.443715 54 6 0 3.992939 -1.228653 0.249002 55 1 0 3.202233 -1.975581 0.256702 56 6 0 5.291706 -1.704884 0.794879 57 1 0 5.166612 -2.138177 1.787634 58 1 0 6.054185 -0.928442 0.848458 59 17 0 5.966886 -3.028621 -0.231016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560202 0.1068944 0.0879666 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1896640495 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000027 -0.000012 0.000122 Rot= 1.000000 0.000017 0.000009 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98387589 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19335564D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375578 -0.000122960 0.000017219 2 6 -0.000018915 0.000008090 -0.000288877 3 6 0.000082004 0.000157169 0.000024001 4 6 -0.000192998 0.000159039 -0.000114723 5 6 -0.000171411 -0.000173946 -0.000052181 6 6 0.000193063 0.000007265 0.000099306 7 1 -0.000012032 0.000026367 0.000048576 8 1 -0.000025049 0.000005273 0.000012287 9 1 0.000144576 -0.000000942 0.000110563 10 1 -0.000039723 0.000093005 0.000016668 11 1 -0.000015425 -0.000010790 -0.000023900 12 1 -0.000027036 0.000023196 0.000054524 13 6 0.000624942 -0.000702219 -0.000077418 14 1 -0.000071621 0.000089241 0.000080070 15 1 -0.000110804 -0.000112266 0.000009424 16 1 -0.000570817 0.000859973 -0.000025908 17 6 -0.000907883 -0.000628377 -0.000545028 18 1 -0.000077125 0.000071752 0.000066482 19 1 0.000352904 0.000474114 0.000023060 20 1 0.000391496 -0.000032814 0.000512915 21 6 0.000090664 -0.000039315 -0.000166083 22 1 0.000124134 -0.000053053 0.000154689 23 1 -0.000114892 0.000158016 -0.000009641 24 1 -0.000092886 -0.000061249 0.000101116 25 6 0.000086162 -0.000028200 0.000066536 26 1 0.000047429 -0.000040184 0.000031191 27 1 0.000069580 -0.000023880 -0.000104166 28 6 -0.000060749 -0.000039218 0.000241746 29 1 0.000066942 -0.000028044 -0.000153575 30 1 0.000039974 -0.000031917 0.000040216 31 6 -0.000116833 -0.000212086 -0.000188922 32 1 0.000013937 -0.000009119 0.000087079 33 6 -0.000128079 -0.000147261 -0.000318535 34 6 -0.000009237 0.000354657 0.000088604 35 1 0.000037273 0.000022625 0.000028890 36 1 -0.000009310 -0.000037148 0.000009853 37 1 -0.000053797 -0.000058030 0.000046496 38 6 0.000015110 0.000485876 -0.000074731 39 1 -0.000036006 -0.000157246 0.000257485 40 7 -0.000002292 -0.000294311 -0.000071184 41 1 0.000080847 -0.000069564 0.000122372 42 1 -0.000109248 0.000432963 0.000033557 43 1 0.000017079 -0.000053565 -0.000062349 44 1 -0.000013981 0.000023828 0.000025838 45 1 0.000032036 -0.000123726 -0.000051835 46 6 -0.000276522 -0.000407465 -0.000178527 47 1 0.000103029 0.000345236 0.000081433 48 1 -0.000028109 -0.000001207 -0.000008137 49 6 0.000161240 -0.001252498 0.000535675 50 6 0.000301021 0.000232062 0.000597102 51 1 0.000304815 -0.000721594 -0.000546612 52 1 -0.000497879 0.000279575 0.000049412 53 1 0.000077965 0.000189236 0.000042441 54 6 0.000412878 0.001684033 -0.000265490 55 1 -0.000500736 -0.000427251 -0.000140901 56 6 0.000870181 0.001198240 -0.000067058 57 1 -0.000099883 -0.000246073 0.000351261 58 1 -0.000957673 -0.000792305 -0.000223703 59 17 0.000232093 -0.000241006 -0.000308605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684033 RMS 0.000318465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt471 Step number 1 out of a maximum of 20 Point Number: 471 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13160 NET REACTION COORDINATE UP TO THIS POINT = 67.01099 # OF POINTS ALONG THE PATH = 471 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.672134 0.009083 -0.346520 2 6 0 -2.423276 0.948588 -0.485810 3 6 0 -1.192531 0.535789 0.357851 4 6 0 -0.813346 -0.916945 0.039956 5 6 0 -2.008669 -1.852797 0.259935 6 6 0 -3.201979 -1.437881 -0.586441 7 1 0 -2.112851 0.802248 -1.531613 8 1 0 -0.508359 -0.992056 -1.010052 9 1 0 0.034710 -1.235524 0.653289 10 1 0 -1.693942 -2.866130 -0.008836 11 1 0 -2.277359 -1.898891 1.320131 12 1 0 -2.932458 -1.543871 -1.646453 13 6 0 -4.675715 0.354016 -1.459144 14 1 0 -4.196858 0.385777 -2.443421 15 1 0 -5.448884 -0.418266 -1.491638 16 1 0 -5.182181 1.309636 -1.290375 17 6 0 -4.415188 0.121970 0.991525 18 1 0 -4.741448 1.146323 1.195156 19 1 0 -5.310440 -0.501939 0.943018 20 1 0 -3.833624 -0.221045 1.848235 21 6 0 -1.314192 0.737176 1.868324 22 1 0 -0.330410 0.739855 2.344841 23 1 0 -1.827307 1.658976 2.150291 24 1 0 -1.864836 -0.086945 2.318632 25 6 0 -2.743247 2.425951 -0.329293 26 1 0 -3.555803 2.737439 -0.987615 27 1 0 -3.045650 2.677549 0.690576 28 6 0 -1.500669 3.298064 -0.736693 29 1 0 -1.326847 3.143988 -1.804888 30 1 0 -1.703727 4.352165 -0.540377 31 6 0 0.102977 1.463872 -0.236734 32 1 0 0.018421 1.264080 -1.308723 33 6 0 -0.386057 2.782362 0.061403 34 6 0 0.082175 3.564468 1.214595 35 1 0 -0.706328 4.195229 1.631718 36 1 0 0.573051 2.974069 1.987136 37 1 0 0.838761 4.258222 0.808589 38 6 0 1.488718 1.065966 0.293869 39 1 0 1.408907 0.476158 1.211509 40 7 0 -6.429352 -3.144929 -0.166743 41 1 0 -7.080320 -3.004212 -0.931614 42 1 0 -6.104728 -4.103038 -0.236333 43 1 0 -6.969975 -3.084016 0.689533 44 1 0 -4.053776 -2.105248 -0.413256 45 1 0 2.047948 1.966047 0.564884 46 6 0 2.313199 0.276023 -0.736392 47 1 0 1.806323 -0.662459 -0.971978 48 1 0 2.364940 0.852837 -1.668979 49 6 0 3.715410 -0.016242 -0.250704 50 6 0 4.698337 1.111417 -0.386460 51 1 0 4.397912 1.987281 0.199692 52 1 0 5.706345 0.842306 -0.073308 53 1 0 4.754132 1.435061 -1.432342 54 6 0 3.992563 -1.229531 0.249260 55 1 0 3.201626 -1.978646 0.251395 56 6 0 5.291218 -1.707060 0.794079 57 1 0 5.164979 -2.146871 1.785144 58 1 0 6.050673 -0.932381 0.848876 59 17 0 5.968733 -3.028006 -0.236319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560694 0.1068826 0.0879601 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2060005461 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000111 0.000011 0.000189 Rot= 1.000000 0.000040 0.000017 0.000007 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98388826 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19403820D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264161 0.000002383 -0.000048696 2 6 -0.000020852 0.000013339 0.000194436 3 6 -0.000064261 -0.000007025 -0.000049250 4 6 0.000153333 -0.000151823 0.000191580 5 6 0.000148343 0.000107249 0.000107280 6 6 -0.000141886 -0.000097954 -0.000055023 7 1 -0.000008261 -0.000003880 -0.000011408 8 1 -0.000003442 0.000003072 0.000034406 9 1 -0.000141314 -0.000004770 -0.000129866 10 1 0.000008837 -0.000019018 -0.000028559 11 1 -0.000005144 -0.000014038 -0.000011885 12 1 0.000013518 0.000039828 -0.000010282 13 6 -0.000514411 0.000313226 0.000002594 14 1 0.000030713 0.000003859 -0.000030621 15 1 0.000187052 0.000161695 -0.000012687 16 1 0.000360024 -0.000623004 0.000022551 17 6 0.000647844 0.000393493 0.000284569 18 1 0.000018587 -0.000022784 -0.000023226 19 1 -0.000227063 -0.000308443 -0.000021620 20 1 -0.000293770 0.000044716 -0.000316741 21 6 0.000041026 0.000129636 0.000116991 22 1 -0.000138544 -0.000025251 -0.000100333 23 1 0.000057471 -0.000072087 -0.000001282 24 1 0.000019545 0.000085532 -0.000064310 25 6 -0.000104725 -0.000040375 -0.000130107 26 1 0.000055416 0.000002653 0.000072922 27 1 0.000000309 -0.000038997 0.000016532 28 6 0.000055598 -0.000021673 -0.000134469 29 1 0.000019801 -0.000026929 -0.000023611 30 1 -0.000016698 0.000017912 0.000040354 31 6 0.000018160 0.000186436 0.000144145 32 1 0.000003309 0.000027056 0.000065452 33 6 0.000121321 0.000060770 0.000077895 34 6 -0.000030281 -0.000176677 -0.000025977 35 1 0.000021877 -0.000026362 -0.000005241 36 1 -0.000063257 0.000092074 -0.000137409 37 1 0.000041702 -0.000007769 0.000008626 38 6 -0.000123578 -0.000221076 0.000022271 39 1 0.000016082 0.000085971 -0.000118457 40 7 -0.000243949 0.000393943 0.000296449 41 1 -0.000043746 -0.000029892 -0.000084766 42 1 0.000149150 -0.000289672 -0.000024374 43 1 0.000122164 -0.000059928 -0.000165764 44 1 -0.000015525 0.000032189 0.000039045 45 1 0.000064637 0.000193947 -0.000007807 46 6 0.000170786 0.000241733 0.000168083 47 1 -0.000192623 -0.000281885 -0.000085680 48 1 0.000017941 -0.000054561 0.000010981 49 6 0.000000224 0.000942535 -0.000103641 50 6 0.000157447 0.000017087 -0.000573819 51 1 -0.000140949 -0.000044088 0.000107028 52 1 -0.000153498 0.000107341 0.000049944 53 1 0.000109042 -0.000196473 0.000517147 54 6 -0.000254030 -0.001155626 0.000027958 55 1 0.000311031 0.000274743 0.000035261 56 6 -0.000707430 -0.001041024 0.000222142 57 1 0.000104166 0.000344417 -0.000301024 58 1 0.000634937 0.000647282 0.000147344 59 17 0.000032004 0.000096967 -0.000186053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155626 RMS 0.000229906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt472 Step number 1 out of a maximum of 20 Point Number: 472 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13217 NET REACTION COORDINATE UP TO THIS POINT = 67.14316 # OF POINTS ALONG THE PATH = 472 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.672482 0.007962 -0.347300 2 6 0 -2.423375 0.947727 -0.486096 3 6 0 -1.192961 0.536041 0.358642 4 6 0 -0.812639 -0.917110 0.042707 5 6 0 -2.007965 -1.852559 0.261999 6 6 0 -3.201282 -1.438925 -0.585744 7 1 0 -2.112033 0.800275 -1.531627 8 1 0 -0.506127 -0.993030 -1.006761 9 1 0 0.034192 -1.235487 0.657147 10 1 0 -1.692626 -2.866314 -0.005369 11 1 0 -2.277527 -1.897745 1.322158 12 1 0 -2.930280 -1.544937 -1.645295 13 6 0 -4.675083 0.351587 -1.461170 14 1 0 -4.194468 0.381378 -2.444989 15 1 0 -5.448206 -0.419600 -1.493519 16 1 0 -5.179016 1.306263 -1.292783 17 6 0 -4.415268 0.123039 0.990222 18 1 0 -4.742958 1.147439 1.191788 19 1 0 -5.310273 -0.503399 0.941344 20 1 0 -3.835648 -0.219503 1.847239 21 6 0 -1.315747 0.740294 1.868706 22 1 0 -0.332589 0.744182 2.345791 23 1 0 -1.829684 1.662390 2.148365 24 1 0 -1.866559 -0.082917 2.320313 25 6 0 -2.743195 2.425050 -0.331381 26 1 0 -3.555086 2.736301 -0.990253 27 1 0 -3.046041 2.677183 0.688040 28 6 0 -1.500223 3.296893 -0.739180 29 1 0 -1.324709 3.140107 -1.807089 30 1 0 -1.704342 4.351318 -0.545213 31 6 0 0.102922 1.464453 -0.235432 32 1 0 0.018510 1.264241 -1.306934 33 6 0 -0.386176 2.782896 0.061064 34 6 0 0.081073 3.566198 1.213193 35 1 0 -0.706522 4.201026 1.626170 36 1 0 0.568033 2.976554 1.988105 37 1 0 0.841728 4.255949 0.807289 38 6 0 1.488082 1.066244 0.295218 39 1 0 1.408231 0.475926 1.212016 40 7 0 -6.430208 -3.143099 -0.164233 41 1 0 -7.082546 -3.003762 -0.928303 42 1 0 -6.103358 -4.101236 -0.233318 43 1 0 -6.969745 -3.082605 0.692388 44 1 0 -4.052865 -2.106472 -0.412720 45 1 0 2.046325 1.967212 0.567802 46 6 0 2.313971 0.277989 -0.734987 47 1 0 1.806380 -0.660405 -0.973700 48 1 0 2.367375 0.856230 -1.666323 49 6 0 3.715406 -0.015276 -0.248145 50 6 0 4.698703 1.112362 -0.378582 51 1 0 4.386213 1.991979 0.196665 52 1 0 5.699947 0.849457 -0.042997 53 1 0 4.773399 1.426227 -1.424132 54 6 0 3.991330 -1.233264 0.245929 55 1 0 3.200760 -1.981234 0.244123 56 6 0 5.288786 -1.712092 0.792823 57 1 0 5.160021 -2.153748 1.781361 58 1 0 6.049299 -0.935248 0.854731 59 17 0 5.970450 -3.027107 -0.240225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560547 0.1068749 0.0879525 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.2016749390 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000025 -0.000005 0.000198 Rot= 1.000000 0.000044 0.000027 0.000001 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98390035 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19390630D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208662 0.000043769 -0.000036268 2 6 0.000126292 -0.000162798 -0.000174560 3 6 -0.000005603 0.000020127 0.000076126 4 6 -0.000084457 0.000144903 0.000034949 5 6 -0.000115250 -0.000128307 0.000158150 6 6 0.000114956 -0.000022241 0.000148483 7 1 -0.000025431 0.000022239 0.000052087 8 1 -0.000019967 0.000014815 0.000001564 9 1 0.000058408 0.000007059 0.000029487 10 1 -0.000062611 0.000100906 -0.000012551 11 1 -0.000000693 -0.000011299 -0.000085392 12 1 -0.000036259 -0.000011740 -0.000055677 13 6 0.000649260 -0.000334293 -0.000156288 14 1 -0.000126044 0.000077151 0.000129301 15 1 -0.000168385 -0.000216870 0.000011795 16 1 -0.000329380 0.000520524 0.000028544 17 6 -0.000653387 -0.000226098 -0.000230851 18 1 0.000029052 -0.000139511 0.000011081 19 1 0.000273046 0.000292032 0.000072650 20 1 0.000171028 -0.000001421 0.000142743 21 6 -0.000154903 0.000033015 0.000014436 22 1 0.000041876 -0.000015233 -0.000003227 23 1 0.000106321 -0.000086983 -0.000005151 24 1 -0.000001374 0.000012291 -0.000051477 25 6 0.000055569 0.000016317 -0.000149546 26 1 -0.000073635 0.000018200 -0.000021051 27 1 -0.000025690 0.000062202 0.000103648 28 6 0.000059070 -0.000111696 -0.000236067 29 1 -0.000082316 0.000081788 0.000211489 30 1 0.000044783 -0.000040304 0.000012827 31 6 -0.000082450 -0.000100177 0.000070271 32 1 0.000007395 -0.000051340 -0.000210950 33 6 -0.000130456 0.000094558 -0.000127982 34 6 -0.000081962 0.000324217 -0.000141039 35 1 0.000136243 -0.000093446 0.000007704 36 1 0.000070552 -0.000098515 0.000128939 37 1 -0.000069149 -0.000054030 0.000058023 38 6 0.000187997 0.000357468 0.000154953 39 1 -0.000019740 -0.000072546 0.000113932 40 7 0.000059720 -0.000123587 0.000041950 41 1 0.000045177 -0.000117931 -0.000059575 42 1 -0.000112203 0.000301030 -0.000045911 43 1 -0.000010177 -0.000047882 0.000086730 44 1 -0.000018758 -0.000019671 0.000020542 45 1 -0.000039443 -0.000175458 -0.000091053 46 6 -0.000116615 -0.000156243 -0.000049236 47 1 0.000141527 0.000206463 0.000085878 48 1 -0.000013363 0.000078022 -0.000144505 49 6 0.000155046 -0.001299370 0.000346568 50 6 -0.000538574 0.000125651 0.001253456 51 1 -0.000104299 -0.000188259 -0.000348062 52 1 0.000557843 -0.000226635 0.000091139 53 1 0.000023990 0.000221289 -0.000688723 54 6 0.000177541 0.001445560 -0.000302887 55 1 -0.000183642 -0.000154000 -0.000046000 56 6 0.000492791 0.000801666 -0.000168678 57 1 -0.000044251 -0.000190823 0.000406264 58 1 -0.000654178 -0.000544563 -0.000126029 59 17 0.000190500 -0.000199994 -0.000336975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445560 RMS 0.000263337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt473 Step number 1 out of a maximum of 20 Point Number: 473 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14210 NET REACTION COORDINATE UP TO THIS POINT = 67.28526 # OF POINTS ALONG THE PATH = 473 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671772 0.008376 -0.347167 2 6 0 -2.422727 0.947546 -0.486294 3 6 0 -1.193144 0.536063 0.359137 4 6 0 -0.813098 -0.917008 0.043568 5 6 0 -2.008503 -1.853055 0.262431 6 6 0 -3.201274 -1.438969 -0.585278 7 1 0 -2.111344 0.799648 -1.531536 8 1 0 -0.506299 -0.993057 -1.005845 9 1 0 0.033983 -1.235207 0.658531 10 1 0 -1.693217 -2.866013 -0.006570 11 1 0 -2.278358 -1.899612 1.322135 12 1 0 -2.931316 -1.545956 -1.645320 13 6 0 -4.673882 0.351744 -1.461337 14 1 0 -4.194239 0.381766 -2.445128 15 1 0 -5.446946 -0.421108 -1.493090 16 1 0 -5.180937 1.307724 -1.294820 17 6 0 -4.416170 0.122281 0.989973 18 1 0 -4.742296 1.146312 1.192561 19 1 0 -5.310999 -0.501732 0.941231 20 1 0 -3.835450 -0.220323 1.847052 21 6 0 -1.315680 0.739746 1.868959 22 1 0 -0.331998 0.742653 2.345056 23 1 0 -1.827757 1.661940 2.149692 24 1 0 -1.866968 -0.083512 2.319820 25 6 0 -2.743620 2.425272 -0.332228 26 1 0 -3.555331 2.735546 -0.992597 27 1 0 -3.048280 2.678468 0.687100 28 6 0 -1.500432 3.297349 -0.738917 29 1 0 -1.327044 3.143701 -1.806183 30 1 0 -1.703674 4.351325 -0.542542 31 6 0 0.103021 1.463941 -0.235806 32 1 0 0.019830 1.262547 -1.308101 33 6 0 -0.386264 2.782952 0.060401 34 6 0 0.082123 3.566007 1.212526 35 1 0 -0.703197 4.203075 1.624797 36 1 0 0.566547 2.975315 1.989435 37 1 0 0.845695 4.252707 0.807962 38 6 0 1.488820 1.066568 0.295512 39 1 0 1.409062 0.474622 1.211599 40 7 0 -6.430230 -3.143148 -0.163782 41 1 0 -7.083742 -3.006015 -0.927254 42 1 0 -6.102645 -4.100444 -0.232301 43 1 0 -6.969438 -3.082998 0.693655 44 1 0 -4.052912 -2.106631 -0.412161 45 1 0 2.046505 1.966493 0.568553 46 6 0 2.314458 0.279220 -0.736185 47 1 0 1.806781 -0.657716 -0.975965 48 1 0 2.369057 0.859645 -1.666875 49 6 0 3.714862 -0.016825 -0.248124 50 6 0 4.697865 1.111933 -0.376565 51 1 0 4.363560 2.004119 0.164200 52 1 0 5.690868 0.862985 -0.004110 53 1 0 4.804913 1.404361 -1.428966 54 6 0 3.990869 -1.231462 0.247518 55 1 0 3.199756 -1.980517 0.244348 56 6 0 5.288194 -1.711441 0.793548 57 1 0 5.158965 -2.156406 1.782559 58 1 0 6.046852 -0.936954 0.853091 59 17 0 5.970516 -3.027244 -0.241571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560207 0.1068800 0.0879561 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1425107823 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000004 -0.000017 0.000025 Rot= 1.000000 0.000018 0.000007 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98389733 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19520875D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211243 -0.000168156 -0.000072387 2 6 -0.000178524 0.000189506 0.000199557 3 6 0.000129396 0.000047755 -0.000166795 4 6 0.000137298 -0.000134338 0.000170279 5 6 0.000106395 0.000160060 -0.000087242 6 6 -0.000099259 -0.000074467 -0.000163055 7 1 0.000009928 0.000024754 -0.000037984 8 1 -0.000024198 -0.000011495 0.000033803 9 1 -0.000153922 0.000053378 -0.000141773 10 1 0.000045023 -0.000115271 0.000002976 11 1 -0.000009498 0.000017960 0.000103610 12 1 0.000032073 0.000056853 0.000144248 13 6 -0.000867595 0.000270782 0.000071559 14 1 0.000086659 0.000013980 -0.000101066 15 1 0.000288779 0.000328502 -0.000038848 16 1 0.000431355 -0.000765120 0.000019712 17 6 0.000816757 0.000231461 0.000117071 18 1 -0.000095381 0.000290243 0.000044094 19 1 -0.000390941 -0.000391856 -0.000062009 20 1 -0.000172345 0.000006824 -0.000146335 21 6 0.000102021 -0.000082412 -0.000008790 22 1 0.000004142 -0.000083793 0.000052516 23 1 -0.000135113 0.000187288 0.000032131 24 1 0.000006444 0.000031349 0.000009926 25 6 -0.000176243 -0.000028675 0.000064825 26 1 0.000207200 -0.000041843 0.000173005 27 1 0.000131012 -0.000144718 -0.000271263 28 6 -0.000229495 0.000203047 0.000566755 29 1 0.000239721 -0.000194794 -0.000643769 30 1 -0.000078560 0.000081239 0.000001506 31 6 0.000064941 0.000136957 -0.000144178 32 1 -0.000090577 0.000121561 0.000376827 33 6 0.000210888 -0.000319905 -0.000115446 34 6 0.000214084 -0.000303185 0.000278105 35 1 -0.000189197 0.000128912 0.000065971 36 1 -0.000140966 0.000112985 -0.000333489 37 1 0.000068669 0.000066168 -0.000080057 38 6 -0.000334660 -0.000450359 -0.000188648 39 1 -0.000014789 0.000057108 -0.000039149 40 7 -0.000368515 0.000310905 0.000417621 41 1 0.000027385 -0.000049126 -0.000062571 42 1 0.000117154 -0.000213877 -0.000063459 43 1 0.000206577 -0.000038463 -0.000268436 44 1 -0.000017837 0.000109306 0.000056926 45 1 0.000210729 0.000354068 0.000094615 46 6 0.000153078 0.000342013 -0.000019503 47 1 -0.000234558 -0.000299875 -0.000143642 48 1 0.000022450 -0.000185142 0.000220411 49 6 0.000204615 0.001968031 -0.000456113 50 6 0.000518221 0.000285670 -0.000851406 51 1 -0.000190891 0.000104994 0.000207097 52 1 -0.000202530 0.000004967 -0.000117177 53 1 -0.000321205 -0.000719423 0.001097157 54 6 -0.000237827 -0.001876868 0.000204971 55 1 0.000349867 0.000293231 0.000076820 56 6 -0.000890526 -0.001465770 0.000380989 57 1 0.000221095 0.000476449 -0.000669341 58 1 0.000841265 0.000786202 0.000247244 59 17 -0.000148826 0.000304426 -0.000038392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968031 RMS 0.000363481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt474 Step number 1 out of a maximum of 20 Point Number: 474 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14203 NET REACTION COORDINATE UP TO THIS POINT = 67.42730 # OF POINTS ALONG THE PATH = 474 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.672737 0.008124 -0.347576 2 6 0 -2.423748 0.947992 -0.486346 3 6 0 -1.193086 0.536463 0.358786 4 6 0 -0.813375 -0.916711 0.043510 5 6 0 -2.008635 -1.852733 0.262248 6 6 0 -3.201533 -1.438882 -0.585593 7 1 0 -2.112522 0.800209 -1.531825 8 1 0 -0.506896 -0.992874 -1.005960 9 1 0 0.033509 -1.234725 0.658167 10 1 0 -1.693175 -2.866073 -0.006721 11 1 0 -2.278544 -1.899421 1.322197 12 1 0 -2.930987 -1.545122 -1.645173 13 6 0 -4.675227 0.351664 -1.461446 14 1 0 -4.194619 0.382284 -2.445200 15 1 0 -5.448035 -0.419802 -1.493706 16 1 0 -5.179861 1.306115 -1.292698 17 6 0 -4.416346 0.122870 0.989598 18 1 0 -4.745596 1.147378 1.191048 19 1 0 -5.310763 -0.504417 0.940622 20 1 0 -3.836161 -0.218474 1.847415 21 6 0 -1.315482 0.740376 1.868800 22 1 0 -0.331730 0.740491 2.345632 23 1 0 -1.825835 1.664509 2.148616 24 1 0 -1.869151 -0.081407 2.320527 25 6 0 -2.743038 2.425244 -0.332066 26 1 0 -3.554751 2.736993 -0.990045 27 1 0 -3.045047 2.676936 0.687146 28 6 0 -1.500158 3.296813 -0.739724 29 1 0 -1.322734 3.139284 -1.808354 30 1 0 -1.704407 4.351346 -0.546173 31 6 0 0.102949 1.464086 -0.236105 32 1 0 0.017521 1.264094 -1.307146 33 6 0 -0.386028 2.782478 0.060512 34 6 0 0.082579 3.566311 1.212397 35 1 0 -0.701831 4.205485 1.623917 36 1 0 0.566005 2.975250 1.988078 37 1 0 0.847275 4.251403 0.806299 38 6 0 1.488068 1.065328 0.295044 39 1 0 1.407775 0.472264 1.210408 40 7 0 -6.430475 -3.144069 -0.162184 41 1 0 -7.083718 -3.007296 -0.925716 42 1 0 -6.099298 -4.100560 -0.231140 43 1 0 -6.969577 -3.087762 0.694591 44 1 0 -4.053467 -2.105911 -0.411849 45 1 0 2.046725 1.965338 0.570910 46 6 0 2.315619 0.279845 -0.736037 47 1 0 1.807983 -0.657415 -0.978389 48 1 0 2.371888 0.860096 -1.665814 49 6 0 3.715854 -0.014811 -0.245551 50 6 0 4.698725 1.112760 -0.374309 51 1 0 4.344398 2.015995 0.137666 52 1 0 5.682416 0.875316 0.030684 53 1 0 4.830373 1.376089 -1.428328 54 6 0 3.990834 -1.233517 0.247281 55 1 0 3.200116 -1.980872 0.244667 56 6 0 5.288084 -1.713906 0.793331 57 1 0 5.160259 -2.156644 1.781033 58 1 0 6.048236 -0.937164 0.855593 59 17 0 5.970501 -3.026439 -0.242783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560103 0.1068704 0.0879473 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1319159902 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000041 -0.000056 0.000051 Rot= 1.000000 0.000034 0.000008 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98390241 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19487804D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156185 0.000092681 0.000065597 2 6 0.000255259 -0.000270962 -0.000115546 3 6 -0.000255528 -0.000097318 -0.000011500 4 6 0.000003636 -0.000035028 -0.000039331 5 6 0.000020826 -0.000090306 0.000068342 6 6 -0.000109415 0.000056470 0.000169548 7 1 0.000024479 -0.000001755 0.000041019 8 1 0.000019702 -0.000008877 0.000007298 9 1 0.000025041 -0.000034892 -0.000019042 10 1 -0.000021043 0.000122133 0.000054482 11 1 0.000019486 0.000033664 -0.000053132 12 1 -0.000005548 -0.000046378 -0.000075020 13 6 0.000559900 -0.000219971 -0.000134423 14 1 -0.000129090 0.000042110 0.000101759 15 1 -0.000178568 -0.000233954 -0.000041343 16 1 -0.000253441 0.000432138 0.000019380 17 6 -0.000503094 0.000048682 0.000137929 18 1 0.000168326 -0.000437799 -0.000085425 19 1 0.000308412 0.000263593 0.000081258 20 1 -0.000066016 0.000075738 -0.000136169 21 6 -0.000045167 0.000009819 0.000221228 22 1 -0.000203474 0.000014726 -0.000085972 23 1 0.000096935 -0.000164251 0.000042134 24 1 0.000129908 0.000238582 -0.000206395 25 6 0.000291873 -0.000093059 -0.000161350 26 1 -0.000342424 0.000073552 -0.000253469 27 1 -0.000151036 0.000181588 0.000435296 28 6 0.000398279 -0.000309424 -0.000881455 29 1 -0.000349783 0.000239665 0.000864043 30 1 0.000108472 -0.000089389 -0.000003803 31 6 0.000006519 0.000007464 0.000506705 32 1 0.000084239 -0.000161982 -0.000447007 33 6 -0.000101176 0.000539951 0.000107385 34 6 -0.000067241 0.000082950 -0.000525484 35 1 -0.000050490 -0.000067624 0.000007449 36 1 0.000177631 -0.000159393 0.000311028 37 1 -0.000040775 -0.000044342 0.000041661 38 6 0.000237895 0.000289695 0.000214258 39 1 -0.000052409 0.000055360 -0.000092026 40 7 0.000285548 -0.000156147 0.000088374 41 1 -0.000042478 -0.000137655 -0.000160651 42 1 -0.000023931 0.000166288 -0.000238241 43 1 -0.000232839 0.000140306 0.000333615 44 1 0.000028115 -0.000018293 -0.000043326 45 1 -0.000264097 -0.000244582 -0.000117286 46 6 0.000031150 -0.000230215 0.000120699 47 1 0.000146186 0.000080249 0.000048087 48 1 -0.000009972 0.000206561 -0.000190355 49 6 -0.000075807 -0.001541308 0.000398281 50 6 0.000140019 0.000215118 0.001621574 51 1 0.000472889 -0.000563899 -0.000491996 52 1 -0.000559979 0.000255799 -0.000282465 53 1 0.000038604 0.000292590 -0.000716002 54 6 0.000227170 0.001546727 -0.000218132 55 1 -0.000355045 -0.000288464 -0.000124906 56 6 0.000524078 0.000942723 -0.000373883 57 1 -0.000109580 -0.000424157 0.000597410 58 1 -0.000482469 -0.000448296 -0.000115685 59 17 0.000095149 -0.000127205 -0.000265020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621574 RMS 0.000327589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt475 Step number 1 out of a maximum of 20 Point Number: 475 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13360 NET REACTION COORDINATE UP TO THIS POINT = 67.56090 # OF POINTS ALONG THE PATH = 475 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.672440 0.008629 -0.347119 2 6 0 -2.422985 0.947290 -0.486932 3 6 0 -1.193722 0.536022 0.358278 4 6 0 -0.813561 -0.917190 0.043291 5 6 0 -2.008840 -1.852539 0.263510 6 6 0 -3.202183 -1.439048 -0.584139 7 1 0 -2.111770 0.799376 -1.532218 8 1 0 -0.507488 -0.993195 -1.006230 9 1 0 0.033859 -1.235345 0.657100 10 1 0 -1.694141 -2.866143 -0.004442 11 1 0 -2.277821 -1.897832 1.323836 12 1 0 -2.932188 -1.546742 -1.643984 13 6 0 -4.674816 0.351503 -1.461323 14 1 0 -4.195189 0.382955 -2.445079 15 1 0 -5.447434 -0.421221 -1.493939 16 1 0 -5.181562 1.306477 -1.293100 17 6 0 -4.415668 0.123813 0.990081 18 1 0 -4.741450 1.147767 1.192353 19 1 0 -5.310637 -0.500738 0.941948 20 1 0 -3.835481 -0.219416 1.846332 21 6 0 -1.316277 0.740467 1.868270 22 1 0 -0.332616 0.740509 2.344287 23 1 0 -1.825908 1.663961 2.149340 24 1 0 -1.869334 -0.081428 2.318606 25 6 0 -2.743362 2.425088 -0.333364 26 1 0 -3.555111 2.735600 -0.994017 27 1 0 -3.047998 2.679157 0.686074 28 6 0 -1.499960 3.296734 -0.741037 29 1 0 -1.327635 3.142090 -1.807637 30 1 0 -1.703231 4.350948 -0.545817 31 6 0 0.102877 1.463544 -0.235931 32 1 0 0.019976 1.261410 -1.308360 33 6 0 -0.386089 2.783249 0.058928 34 6 0 0.082826 3.566027 1.210320 35 1 0 -0.700631 4.207200 1.620301 36 1 0 0.563954 2.974615 1.988642 37 1 0 0.849858 4.248584 0.805357 38 6 0 1.488197 1.065619 0.295827 39 1 0 1.407358 0.472431 1.210385 40 7 0 -6.430236 -3.144740 -0.161795 41 1 0 -7.085151 -3.009801 -0.924790 42 1 0 -6.099793 -4.101376 -0.231671 43 1 0 -6.968433 -3.086582 0.696619 44 1 0 -4.053740 -2.106319 -0.410198 45 1 0 2.044335 1.965866 0.571333 46 6 0 2.316952 0.280715 -0.735304 47 1 0 1.809768 -0.656073 -0.979357 48 1 0 2.374904 0.863229 -1.664523 49 6 0 3.715835 -0.016046 -0.242971 50 6 0 4.698631 1.112672 -0.368932 51 1 0 4.328759 2.025606 0.112372 52 1 0 5.673424 0.887998 0.064619 53 1 0 4.856816 1.356439 -1.428009 54 6 0 3.990964 -1.232582 0.249787 55 1 0 3.199438 -1.981401 0.244393 56 6 0 5.288292 -1.714415 0.794321 57 1 0 5.160851 -2.162983 1.781843 58 1 0 6.047631 -0.939319 0.856655 59 17 0 5.969929 -3.025954 -0.246192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3560117 0.1068772 0.0879504 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1435901763 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000005 -0.000028 0.000068 Rot= 1.000000 0.000034 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98389603 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19586890D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003560 -0.000286717 -0.000225178 2 6 -0.000253596 0.000279041 0.000058233 3 6 0.000346060 0.000115112 0.000150407 4 6 -0.000033222 0.000059110 0.000026441 5 6 -0.000065538 -0.000054031 0.000059172 6 6 0.000090924 0.000025284 -0.000040049 7 1 -0.000001073 -0.000022088 -0.000046433 8 1 -0.000020759 -0.000046626 -0.000057462 9 1 0.000015679 0.000019420 0.000046719 10 1 0.000015824 -0.000013265 0.000016313 11 1 -0.000005338 0.000003524 -0.000117532 12 1 0.000010770 0.000029970 0.000073256 13 6 -0.000429038 0.000166285 0.000128894 14 1 0.000090198 0.000008905 -0.000089365 15 1 0.000152389 0.000126478 0.000005402 16 1 0.000158669 -0.000325591 -0.000015610 17 6 0.000226173 -0.000091741 -0.000181787 18 1 -0.000146064 0.000397290 0.000095769 19 1 -0.000274217 -0.000169080 -0.000058840 20 1 0.000125339 -0.000049545 0.000235719 21 6 0.000228854 -0.000056051 -0.000197188 22 1 0.000043276 -0.000049750 0.000082737 23 1 -0.000140253 0.000149643 -0.000024615 24 1 -0.000116645 -0.000100552 0.000142860 25 6 -0.000379657 0.000166643 0.000150602 26 1 0.000319440 -0.000102167 0.000279644 27 1 0.000196599 -0.000205001 -0.000452110 28 6 -0.000421042 0.000379628 0.000958920 29 1 0.000392244 -0.000280411 -0.001048818 30 1 -0.000088138 0.000065007 0.000020338 31 6 -0.000067276 0.000050478 -0.000600453 32 1 -0.000068453 0.000181450 0.000495236 33 6 0.000231188 -0.000786881 -0.000297082 34 6 0.000084574 0.000017831 0.000420886 35 1 -0.000064454 0.000032087 0.000034132 36 1 -0.000116579 0.000114185 -0.000278668 37 1 0.000113003 0.000128165 -0.000037446 38 6 -0.000273170 -0.000155193 -0.000291063 39 1 -0.000000822 -0.000115238 0.000235300 40 7 -0.000401907 -0.000008521 0.000256807 41 1 0.000110932 0.000000393 0.000150242 42 1 0.000021989 0.000094255 0.000051126 43 1 0.000255570 -0.000076009 -0.000432928 44 1 -0.000086300 0.000035567 0.000057216 45 1 0.000265230 0.000238096 0.000138795 46 6 -0.000038931 0.000076863 -0.000127421 47 1 -0.000047716 0.000014862 -0.000054853 48 1 0.000009836 -0.000146934 0.000210373 49 6 0.000037239 0.001163599 -0.000019930 50 6 0.000735002 0.000425581 -0.001086982 51 1 0.000321791 -0.000410762 -0.000088057 52 1 -0.000767449 0.000273896 -0.000320821 53 1 -0.000322725 -0.000385128 0.001500850 54 6 -0.000399406 -0.001348480 0.000231261 55 1 0.000447466 0.000361953 0.000001451 56 6 -0.000369166 -0.000875532 0.000538014 57 1 0.000073598 0.000414913 -0.000652223 58 1 0.000348742 0.000281284 0.000091786 59 17 -0.000066105 0.000264495 -0.000101986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500850 RMS 0.000326397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt476 Step number 1 out of a maximum of 20 Point Number: 476 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13446 NET REACTION COORDINATE UP TO THIS POINT = 67.69536 # OF POINTS ALONG THE PATH = 476 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.672944 0.008233 -0.347409 2 6 0 -2.423767 0.947582 -0.487610 3 6 0 -1.193247 0.536806 0.357936 4 6 0 -0.813817 -0.916605 0.043244 5 6 0 -2.009182 -1.852043 0.264575 6 6 0 -3.202517 -1.439370 -0.583343 7 1 0 -2.112543 0.798314 -1.532817 8 1 0 -0.508789 -0.993630 -1.006638 9 1 0 0.034055 -1.234129 0.656893 10 1 0 -1.694397 -2.865920 -0.002265 11 1 0 -2.278495 -1.896323 1.324574 12 1 0 -2.932852 -1.548100 -1.643036 13 6 0 -4.675578 0.351006 -1.461288 14 1 0 -4.195549 0.382549 -2.444989 15 1 0 -5.448146 -0.421521 -1.493693 16 1 0 -5.181531 1.305518 -1.292545 17 6 0 -4.416312 0.124698 0.989813 18 1 0 -4.743347 1.149441 1.190924 19 1 0 -5.311475 -0.500471 0.941779 20 1 0 -3.836218 -0.216838 1.847592 21 6 0 -1.316239 0.741014 1.867708 22 1 0 -0.332985 0.740004 2.345082 23 1 0 -1.825693 1.665252 2.147814 24 1 0 -1.870935 -0.080207 2.318487 25 6 0 -2.743435 2.425379 -0.335511 26 1 0 -3.555319 2.735919 -0.994050 27 1 0 -3.045386 2.679105 0.683454 28 6 0 -1.500005 3.295689 -0.744909 29 1 0 -1.323370 3.136269 -1.812993 30 1 0 -1.703635 4.350631 -0.553405 31 6 0 0.103609 1.463908 -0.236986 32 1 0 0.020515 1.261243 -1.308218 33 6 0 -0.386359 2.782616 0.056883 34 6 0 0.080978 3.568092 1.208236 35 1 0 -0.703061 4.208865 1.617170 36 1 0 0.562306 2.977893 1.986435 37 1 0 0.847590 4.250958 0.802081 38 6 0 1.487989 1.066142 0.298083 39 1 0 1.404879 0.471857 1.212764 40 7 0 -6.429943 -3.146655 -0.159270 41 1 0 -7.083700 -3.010988 -0.922416 42 1 0 -6.097448 -4.102292 -0.229521 43 1 0 -6.968005 -3.091112 0.698088 44 1 0 -4.054313 -2.106357 -0.408219 45 1 0 2.045296 1.965862 0.576526 46 6 0 2.318938 0.282018 -0.731719 47 1 0 1.811827 -0.654459 -0.977436 48 1 0 2.378915 0.864246 -1.660288 49 6 0 3.717215 -0.014832 -0.236925 50 6 0 4.700953 1.112694 -0.362063 51 1 0 4.328058 2.027453 0.110583 52 1 0 5.670904 0.891163 0.080215 53 1 0 4.865364 1.347346 -1.418469 54 6 0 3.991410 -1.234159 0.252298 55 1 0 3.200538 -1.981308 0.246215 56 6 0 5.288415 -1.718709 0.795241 57 1 0 5.161780 -2.169104 1.780269 58 1 0 6.048414 -0.943192 0.861151 59 17 0 5.969117 -3.025039 -0.251683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559243 0.1068676 0.0879367 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0488934015 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000042 -0.000070 0.000188 Rot= 1.000000 0.000052 0.000016 -0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98390930 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19544478D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074677 0.000016587 0.000074904 2 6 0.000158387 -0.000109018 -0.000043311 3 6 -0.000256011 -0.000055563 -0.000081690 4 6 0.000022044 -0.000059747 -0.000003627 5 6 0.000042357 0.000041691 -0.000058761 6 6 -0.000078225 -0.000056137 0.000040380 7 1 0.000018942 0.000016540 0.000002566 8 1 0.000019128 -0.000005270 0.000030920 9 1 -0.000028854 -0.000041200 -0.000019875 10 1 0.000028926 0.000006673 -0.000005613 11 1 -0.000001160 0.000007578 0.000058942 12 1 0.000014941 0.000024768 -0.000000499 13 6 -0.000030565 -0.000127561 -0.000005136 14 1 -0.000012445 -0.000000265 -0.000044740 15 1 0.000080300 0.000045378 -0.000024680 16 1 -0.000061657 0.000051862 -0.000001141 17 6 -0.000045561 0.000096639 0.000148426 18 1 0.000055787 -0.000119120 -0.000043697 19 1 0.000005105 -0.000006808 0.000026497 20 1 -0.000093595 0.000029763 -0.000130687 21 6 0.000034927 0.000032413 0.000129348 22 1 -0.000083743 0.000007265 -0.000024891 23 1 0.000000081 -0.000000076 0.000012361 24 1 0.000066704 0.000120810 -0.000085964 25 6 0.000400401 -0.000190962 -0.000077525 26 1 -0.000252870 0.000067035 -0.000215437 27 1 -0.000097003 0.000105649 0.000311621 28 6 0.000290233 -0.000301552 -0.000660499 29 1 -0.000230123 0.000164883 0.000652307 30 1 0.000071666 -0.000034909 0.000020554 31 6 0.000129917 -0.000043259 0.000367028 32 1 0.000036035 -0.000043590 -0.000127871 33 6 -0.000063072 0.000421112 0.000055942 34 6 0.000116364 -0.000150300 -0.000392383 35 1 -0.000183668 0.000059104 0.000047832 36 1 0.000069983 -0.000049206 0.000096140 37 1 -0.000031509 -0.000012185 0.000056787 38 6 0.000028388 -0.000053404 0.000131707 39 1 0.000027971 0.000161808 -0.000286883 40 7 0.000350679 0.000008396 -0.000035853 41 1 -0.000156036 -0.000026815 -0.000170368 42 1 0.000082416 -0.000070641 -0.000129769 43 1 -0.000289064 0.000100015 0.000358507 44 1 0.000028201 0.000075243 0.000002316 45 1 -0.000211089 -0.000105490 -0.000066379 46 6 0.000014830 -0.000152449 0.000243476 47 1 0.000036962 0.000007341 -0.000022311 48 1 0.000008524 0.000125835 -0.000084515 49 6 -0.000078978 -0.000396788 0.000245577 50 6 -0.000185709 -0.000444475 0.000418898 51 1 0.000008341 0.000254947 0.000180058 52 1 0.000135764 -0.000009640 0.000013564 53 1 0.000138618 0.000304888 -0.000704949 54 6 0.000173908 0.000479723 0.000132253 55 1 -0.000389109 -0.000311883 -0.000140886 56 6 0.000261430 0.000375725 -0.000249981 57 1 -0.000110577 -0.000229544 0.000206852 58 1 -0.000065623 -0.000140377 -0.000066939 59 17 0.000003306 0.000138566 -0.000058898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704949 RMS 0.000177254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt477 Step number 1 out of a maximum of 20 Point Number: 477 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12741 NET REACTION COORDINATE UP TO THIS POINT = 67.82277 # OF POINTS ALONG THE PATH = 477 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.672672 0.008109 -0.347320 2 6 0 -2.422766 0.946472 -0.488390 3 6 0 -1.193447 0.536557 0.357561 4 6 0 -0.813698 -0.917113 0.043962 5 6 0 -2.009010 -1.851984 0.265040 6 6 0 -3.202372 -1.439594 -0.582764 7 1 0 -2.111555 0.796508 -1.533381 8 1 0 -0.507659 -0.994356 -1.005460 9 1 0 0.033469 -1.235008 0.657805 10 1 0 -1.694080 -2.865849 -0.001262 11 1 0 -2.278384 -1.895784 1.325181 12 1 0 -2.932306 -1.548185 -1.642237 13 6 0 -4.674867 0.350049 -1.461769 14 1 0 -4.194500 0.380680 -2.445352 15 1 0 -5.447445 -0.421924 -1.494094 16 1 0 -5.180971 1.304912 -1.294195 17 6 0 -4.416921 0.125483 0.989384 18 1 0 -4.744069 1.150115 1.189305 19 1 0 -5.311935 -0.500088 0.941085 20 1 0 -3.837944 -0.215695 1.847260 21 6 0 -1.317273 0.743276 1.867061 22 1 0 -0.334718 0.742967 2.344973 23 1 0 -1.827223 1.667996 2.145010 24 1 0 -1.872427 -0.076822 2.318568 25 6 0 -2.742264 2.424400 -0.337770 26 1 0 -3.554022 2.734121 -0.998421 27 1 0 -3.045662 2.680619 0.681056 28 6 0 -1.498861 3.293950 -0.748829 29 1 0 -1.324422 3.132694 -1.814972 30 1 0 -1.702649 4.349290 -0.559793 31 6 0 0.103838 1.463491 -0.235592 32 1 0 0.022989 1.259745 -1.307391 33 6 0 -0.386363 2.783521 0.055096 34 6 0 0.078738 3.570002 1.205572 35 1 0 -0.706774 4.211347 1.611791 36 1 0 0.559434 2.981775 1.985764 37 1 0 0.845112 4.252552 0.799551 38 6 0 1.487934 1.066788 0.299939 39 1 0 1.404966 0.473246 1.213961 40 7 0 -6.430299 -3.147045 -0.155450 41 1 0 -7.086930 -3.013187 -0.917339 42 1 0 -6.095605 -4.102290 -0.225942 43 1 0 -6.967747 -3.092645 0.703487 44 1 0 -4.053924 -2.106450 -0.407344 45 1 0 2.042745 1.967631 0.578143 46 6 0 2.320207 0.283535 -0.729426 47 1 0 1.812758 -0.652522 -0.977313 48 1 0 2.381809 0.867890 -1.657326 49 6 0 3.717615 -0.014966 -0.233589 50 6 0 4.702988 1.112586 -0.351720 51 1 0 4.334980 2.022700 0.134432 52 1 0 5.674002 0.885537 0.086109 53 1 0 4.865531 1.361558 -1.407087 54 6 0 3.990411 -1.235537 0.252094 55 1 0 3.198104 -1.983922 0.239264 56 6 0 5.286382 -1.722238 0.795390 57 1 0 5.156970 -2.179433 1.778360 58 1 0 6.046453 -0.947570 0.866876 59 17 0 5.968944 -3.023675 -0.256768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3559062 0.1068768 0.0879379 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0900552441 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000034 -0.000017 0.000205 Rot= 1.000000 0.000029 0.000021 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98391726 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19539696D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060796 -0.000094317 -0.000050583 2 6 -0.000197811 0.000140530 0.000018567 3 6 0.000263134 -0.000021919 0.000215033 4 6 -0.000051299 0.000151668 -0.000005060 5 6 -0.000061834 -0.000040884 0.000150730 6 6 0.000024994 0.000015756 0.000091645 7 1 0.000014964 -0.000025503 -0.000059982 8 1 -0.000004118 -0.000011101 -0.000086673 9 1 0.000146367 -0.000018740 0.000151019 10 1 -0.000001113 -0.000073964 -0.000023505 11 1 0.000014933 -0.000004084 -0.000001568 12 1 -0.000022451 -0.000020186 -0.000086591 13 6 0.000045489 0.000206413 -0.000069410 14 1 -0.000007697 0.000013139 -0.000040045 15 1 -0.000077828 -0.000158699 0.000001345 16 1 0.000011752 -0.000041498 -0.000005372 17 6 -0.000176086 -0.000032356 -0.000211047 18 1 -0.000001911 0.000037364 0.000014667 19 1 0.000042570 0.000068250 -0.000006237 20 1 0.000163312 -0.000057450 0.000210193 21 6 -0.000193427 0.000022529 -0.000073849 22 1 0.000131806 0.000014594 0.000082004 23 1 0.000060902 -0.000049546 0.000005935 24 1 -0.000037353 -0.000056626 0.000033422 25 6 -0.000348064 0.000162627 -0.000049575 26 1 0.000172938 -0.000078793 0.000208912 27 1 0.000087393 -0.000099740 -0.000211018 28 6 -0.000154771 0.000262167 0.000391977 29 1 0.000196820 -0.000094300 -0.000524562 30 1 -0.000007903 -0.000004739 0.000051160 31 6 -0.000129894 0.000044653 -0.000400785 32 1 -0.000036960 0.000067562 0.000183173 33 6 0.000099780 -0.000539846 -0.000217580 34 6 -0.000114814 0.000186993 0.000055724 35 1 0.000031734 -0.000056615 0.000036766 36 1 0.000006101 -0.000060324 0.000031215 37 1 0.000166575 0.000189084 -0.000018240 38 6 -0.000044234 0.000194824 -0.000159892 39 1 0.000001748 -0.000196066 0.000248581 40 7 -0.000370188 -0.000067443 0.000238491 41 1 0.000254825 -0.000152299 0.000196913 42 1 -0.000070853 0.000208822 -0.000130660 43 1 0.000178774 0.000024606 -0.000281246 44 1 -0.000074958 -0.000008636 -0.000014216 45 1 0.000098882 0.000003308 0.000025459 46 6 -0.000024799 0.000127185 -0.000229364 47 1 0.000125673 0.000175376 0.000004549 48 1 -0.000033942 -0.000149683 0.000218178 49 6 0.000094187 0.000273324 -0.000022313 50 6 -0.000001377 0.000133941 -0.000048703 51 1 -0.000136758 0.000114417 -0.000032815 52 1 0.000023991 -0.000157684 -0.000240648 53 1 -0.000183935 -0.000201049 0.000468531 54 6 -0.000574367 -0.000761838 0.000054089 55 1 0.000622610 0.000538318 0.000058067 56 6 -0.000040498 -0.000429671 0.000435733 57 1 0.000043997 0.000269940 -0.000503478 58 1 -0.000035544 -0.000050105 0.000002611 59 17 0.000029741 0.000168317 -0.000079674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761838 RMS 0.000183017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt478 Step number 1 out of a maximum of 20 Point Number: 478 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14028 NET REACTION COORDINATE UP TO THIS POINT = 67.96305 # OF POINTS ALONG THE PATH = 478 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.672372 0.007626 -0.348018 2 6 0 -2.423024 0.946394 -0.488563 3 6 0 -1.193116 0.536890 0.358626 4 6 0 -0.812878 -0.916821 0.045633 5 6 0 -2.008510 -1.852385 0.266025 6 6 0 -3.201920 -1.440385 -0.582648 7 1 0 -2.110673 0.795225 -1.533271 8 1 0 -0.505840 -0.994703 -1.003587 9 1 0 0.034272 -1.233596 0.661539 10 1 0 -1.693372 -2.866191 -0.000469 11 1 0 -2.278384 -1.896471 1.325915 12 1 0 -2.932150 -1.549977 -1.642519 13 6 0 -4.674149 0.349275 -1.463206 14 1 0 -4.193496 0.378017 -2.446701 15 1 0 -5.447341 -0.423546 -1.494196 16 1 0 -5.179617 1.304652 -1.297164 17 6 0 -4.416535 0.125330 0.988483 18 1 0 -4.743443 1.149966 1.187794 19 1 0 -5.311369 -0.499475 0.940433 20 1 0 -3.837175 -0.215057 1.847229 21 6 0 -1.317847 0.743311 1.867878 22 1 0 -0.335054 0.744679 2.346390 23 1 0 -1.828235 1.667399 2.145826 24 1 0 -1.872187 -0.077556 2.319572 25 6 0 -2.743179 2.424564 -0.339305 26 1 0 -3.554395 2.733564 -0.999130 27 1 0 -3.046380 2.679967 0.678978 28 6 0 -1.499013 3.294459 -0.748859 29 1 0 -1.321692 3.134082 -1.816419 30 1 0 -1.702249 4.349460 -0.558338 31 6 0 0.103905 1.463688 -0.236594 32 1 0 0.022679 1.258846 -1.307663 33 6 0 -0.386321 2.782695 0.054648 34 6 0 0.079297 3.570801 1.204982 35 1 0 -0.706260 4.210968 1.611724 36 1 0 0.560403 2.982860 1.985632 37 1 0 0.845657 4.254338 0.798922 38 6 0 1.488451 1.068688 0.300027 39 1 0 1.405470 0.474394 1.215378 40 7 0 -6.430761 -3.146802 -0.154347 41 1 0 -7.085846 -3.012767 -0.916171 42 1 0 -6.098448 -4.102342 -0.223880 43 1 0 -6.968102 -3.090040 0.703243 44 1 0 -4.053455 -2.107661 -0.407489 45 1 0 2.044338 1.969289 0.577554 46 6 0 2.320061 0.284558 -0.729384 47 1 0 1.811778 -0.650921 -0.975688 48 1 0 2.380823 0.866938 -1.657504 49 6 0 3.717339 -0.015078 -0.233578 50 6 0 4.702183 1.112987 -0.349087 51 1 0 4.351308 2.010095 0.172443 52 1 0 5.683448 0.870505 0.053016 53 1 0 4.835362 1.389782 -1.398965 54 6 0 3.989656 -1.236407 0.250992 55 1 0 3.199227 -1.982426 0.239841 56 6 0 5.285041 -1.723866 0.795238 57 1 0 5.154495 -2.179496 1.776947 58 1 0 6.044238 -0.948539 0.868189 59 17 0 5.969255 -3.023674 -0.257519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558246 0.1068836 0.0879399 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0264746699 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000009 0.000012 0.000098 Rot= 1.000000 -0.000008 0.000001 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98392203 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19494719D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094009 -0.000144123 -0.000070799 2 6 0.000229009 -0.000024471 -0.000116011 3 6 -0.000252794 -0.000032398 -0.000187880 4 6 0.000144378 -0.000095514 0.000237694 5 6 -0.000019404 0.000114418 -0.000083462 6 6 0.000117131 -0.000033339 -0.000081119 7 1 -0.000025947 0.000057230 0.000049741 8 1 -0.000004468 -0.000004312 0.000037216 9 1 -0.000257839 0.000026932 -0.000217609 10 1 0.000036505 -0.000023564 -0.000001243 11 1 -0.000011690 0.000011224 0.000047268 12 1 0.000018056 0.000056592 0.000178789 13 6 -0.000294914 -0.000433342 0.000039290 14 1 -0.000013946 0.000012675 -0.000031581 15 1 0.000314483 0.000367357 -0.000043409 16 1 -0.000040547 -0.000047122 0.000024996 17 6 0.000228276 0.000069806 0.000127296 18 1 -0.000046655 0.000166597 0.000046037 19 1 -0.000239505 -0.000198126 0.000020004 20 1 -0.000081905 0.000014054 -0.000157982 21 6 0.000240543 -0.000015487 0.000132903 22 1 -0.000114071 -0.000058040 -0.000058162 23 1 -0.000109666 0.000135541 0.000031179 24 1 0.000062133 0.000062280 -0.000073356 25 6 0.000621406 -0.000243514 0.000012759 26 1 -0.000288720 0.000124774 -0.000288653 27 1 -0.000054954 0.000095930 0.000255148 28 6 0.000078826 -0.000331194 -0.000509109 29 1 -0.000199241 0.000105936 0.000500837 30 1 -0.000034206 0.000089268 -0.000013979 31 6 0.000285664 -0.000035960 0.000417316 32 1 -0.000063837 0.000021086 -0.000060828 33 6 -0.000087428 0.000466877 0.000035420 34 6 0.000351697 -0.000275437 -0.000170730 35 1 -0.000214452 0.000126957 0.000072899 36 1 -0.000049209 0.000050330 -0.000155047 37 1 -0.000148313 -0.000120470 0.000068836 38 6 -0.000067221 -0.000456125 0.000293692 39 1 0.000078962 0.000376034 -0.000553218 40 7 0.000416187 0.000130124 0.000071042 41 1 -0.000313618 0.000054703 -0.000487517 42 1 0.000158094 -0.000241190 -0.000086662 43 1 -0.000267655 0.000070703 0.000522856 44 1 0.000004826 0.000111077 0.000057816 45 1 -0.000158548 -0.000021189 -0.000011339 46 6 -0.000045565 -0.000177176 0.000539301 47 1 0.000006014 -0.000129605 -0.000058977 48 1 0.000080841 0.000214024 -0.000178413 49 6 0.000041247 0.000118971 -0.000175247 50 6 -0.000732305 -0.000244541 0.000965750 51 1 -0.000121552 0.000215047 0.000074027 52 1 0.000759995 -0.000238412 0.000215879 53 1 0.000006605 0.000180013 -0.001075339 54 6 0.000770200 0.000669643 0.000154019 55 1 -0.000911897 -0.000802262 -0.000149811 56 6 0.000107019 0.000414575 -0.000553752 57 1 -0.000047962 -0.000359760 0.000409379 58 1 0.000070030 -0.000059204 -0.000002523 59 17 -0.000002097 0.000115100 0.000014369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075339 RMS 0.000268047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt479 Step number 1 out of a maximum of 20 Point Number: 479 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14356 NET REACTION COORDINATE UP TO THIS POINT = 68.10661 # OF POINTS ALONG THE PATH = 479 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.672248 0.007659 -0.347817 2 6 0 -2.422245 0.946305 -0.489008 3 6 0 -1.193078 0.536740 0.358107 4 6 0 -0.813546 -0.917184 0.046086 5 6 0 -2.009074 -1.852551 0.265909 6 6 0 -3.201333 -1.439961 -0.582833 7 1 0 -2.110749 0.795480 -1.533805 8 1 0 -0.506116 -0.995276 -1.003058 9 1 0 0.032277 -1.235154 0.661315 10 1 0 -1.693583 -2.866205 -0.001349 11 1 0 -2.279413 -1.897581 1.325740 12 1 0 -2.930257 -1.547983 -1.642004 13 6 0 -4.673691 0.349155 -1.463132 14 1 0 -4.192518 0.377300 -2.446678 15 1 0 -5.447024 -0.421221 -1.494702 16 1 0 -5.178704 1.304940 -1.297703 17 6 0 -4.417170 0.125346 0.988501 18 1 0 -4.746639 1.149982 1.187292 19 1 0 -5.311146 -0.502438 0.940259 20 1 0 -3.837614 -0.214027 1.847178 21 6 0 -1.316571 0.744386 1.867358 22 1 0 -0.333716 0.745292 2.344606 23 1 0 -1.826885 1.669240 2.144359 24 1 0 -1.871181 -0.075907 2.319921 25 6 0 -2.741487 2.424178 -0.339572 26 1 0 -3.552640 2.733462 -1.001008 27 1 0 -3.045745 2.680416 0.678761 28 6 0 -1.498525 3.294574 -0.749641 29 1 0 -1.322705 3.134056 -1.816281 30 1 0 -1.703145 4.349685 -0.559552 31 6 0 0.103612 1.463319 -0.235671 32 1 0 0.021953 1.259972 -1.306923 33 6 0 -0.386143 2.783720 0.054287 34 6 0 0.079708 3.570654 1.204280 35 1 0 -0.706538 4.209794 1.612137 36 1 0 0.562456 2.982723 1.982751 37 1 0 0.844085 4.255610 0.798806 38 6 0 1.487896 1.067124 0.299708 39 1 0 1.406981 0.475724 1.214607 40 7 0 -6.430638 -3.147039 -0.153231 41 1 0 -7.086978 -3.011820 -0.915312 42 1 0 -6.098171 -4.103218 -0.223609 43 1 0 -6.967941 -3.090849 0.705664 44 1 0 -4.053167 -2.106780 -0.408107 45 1 0 2.043031 1.968739 0.575136 46 6 0 2.319005 0.282630 -0.728778 47 1 0 1.811428 -0.653770 -0.974434 48 1 0 2.379500 0.865286 -1.657719 49 6 0 3.716912 -0.015098 -0.234579 50 6 0 4.700661 1.114078 -0.345994 51 1 0 4.366283 1.999183 0.209976 52 1 0 5.693583 0.856518 0.023858 53 1 0 4.807842 1.421171 -1.394343 54 6 0 3.989665 -1.236876 0.249297 55 1 0 3.197267 -1.986191 0.232876 56 6 0 5.284509 -1.723466 0.794906 57 1 0 5.152059 -2.181735 1.776855 58 1 0 6.044006 -0.948440 0.870177 59 17 0 5.969513 -3.023082 -0.257272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558507 0.1068998 0.0879489 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.1295474287 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000044 0.000007 -0.000014 Rot= 1.000000 -0.000015 -0.000003 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98392054 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19438101D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138918 0.000078477 -0.000093185 2 6 -0.000106745 -0.000068398 0.000135157 3 6 0.000118173 -0.000049746 0.000045990 4 6 -0.000142934 0.000010771 -0.000230255 5 6 0.000119048 -0.000039751 0.000086595 6 6 -0.000230072 0.000064897 0.000134624 7 1 0.000051196 -0.000041161 -0.000032480 8 1 -0.000030069 -0.000017331 0.000034234 9 1 0.000320881 -0.000014992 0.000210293 10 1 -0.000017320 0.000040824 0.000042474 11 1 0.000028092 0.000047281 0.000012509 12 1 -0.000020285 -0.000069710 -0.000135396 13 6 0.000375800 0.000429654 -0.000204285 14 1 -0.000093857 0.000033810 0.000097501 15 1 -0.000340721 -0.000476132 -0.000003855 16 1 0.000038418 -0.000016331 0.000021468 17 6 -0.000312845 -0.000022996 -0.000047503 18 1 0.000109041 -0.000265060 -0.000047256 19 1 0.000244122 0.000244781 0.000041899 20 1 0.000022686 0.000037147 0.000028386 21 6 -0.000387719 -0.000002611 -0.000000696 22 1 0.000117759 -0.000004230 0.000112006 23 1 0.000055828 -0.000082746 0.000058257 24 1 0.000055451 0.000095986 -0.000046264 25 6 -0.000436950 0.000150203 -0.000116043 26 1 0.000098490 -0.000064360 0.000194247 27 1 0.000033548 -0.000027982 -0.000077542 28 6 0.000026943 0.000125158 0.000137144 29 1 0.000060858 -0.000019651 -0.000171283 30 1 0.000051628 -0.000082556 -0.000013713 31 6 -0.000206713 0.000125501 -0.000020078 32 1 0.000037103 -0.000094931 -0.000158323 33 6 0.000214855 -0.000310743 -0.000135407 34 6 -0.000198731 0.000195850 -0.000118617 35 1 -0.000059053 0.000018622 0.000095043 36 1 0.000107430 -0.000211190 0.000305693 37 1 0.000155471 0.000170361 -0.000140840 38 6 0.000072368 0.000738979 -0.000406182 39 1 -0.000171623 -0.000402414 0.000570559 40 7 -0.000391724 -0.000131815 0.000094285 41 1 0.000325235 -0.000165618 0.000290598 42 1 -0.000116229 0.000328085 -0.000087309 43 1 0.000178904 -0.000011189 -0.000274552 44 1 -0.000031107 -0.000003730 -0.000063405 45 1 0.000052585 -0.000027987 0.000007228 46 6 0.000015098 0.000101297 -0.000423042 47 1 0.000097639 0.000078057 -0.000014485 48 1 -0.000073209 -0.000139756 0.000187063 49 6 -0.000049639 -0.000226759 0.000058538 50 6 0.000650602 0.000931011 -0.000025352 51 1 0.000307626 -0.000778743 -0.000505248 52 1 -0.000797453 0.000351436 -0.000413512 53 1 -0.000234441 -0.000608239 0.001279241 54 6 -0.000908509 -0.000620437 -0.000255377 55 1 0.001015420 0.000885183 0.000114202 56 6 -0.000074965 -0.000395278 0.000367299 57 1 0.000095593 0.000245707 -0.000414536 58 1 -0.000081263 -0.000090510 0.000013160 59 17 0.000121368 0.000056004 -0.000099672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279241 RMS 0.000278808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt480 Step number 1 out of a maximum of 20 Point Number: 480 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13920 NET REACTION COORDINATE UP TO THIS POINT = 68.24581 # OF POINTS ALONG THE PATH = 480 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671635 0.007719 -0.349083 2 6 0 -2.422370 0.946114 -0.489223 3 6 0 -1.193639 0.537244 0.358903 4 6 0 -0.812599 -0.916718 0.047907 5 6 0 -2.008218 -1.851814 0.268282 6 6 0 -3.200945 -1.440574 -0.581916 7 1 0 -2.109302 0.794440 -1.533645 8 1 0 -0.504581 -0.995544 -1.000783 9 1 0 0.034308 -1.232365 0.665109 10 1 0 -1.692987 -2.866057 0.003057 11 1 0 -2.278629 -1.894687 1.328350 12 1 0 -2.930020 -1.551176 -1.641398 13 6 0 -4.672984 0.348228 -1.465169 14 1 0 -4.192263 0.375475 -2.448534 15 1 0 -5.446724 -0.424423 -1.495312 16 1 0 -5.177848 1.304066 -1.300222 17 6 0 -4.416750 0.126131 0.987077 18 1 0 -4.744014 1.150547 1.185712 19 1 0 -5.311126 -0.499246 0.939612 20 1 0 -3.837388 -0.213515 1.845664 21 6 0 -1.319146 0.745576 1.868110 22 1 0 -0.336221 0.747803 2.346760 23 1 0 -1.829838 1.669772 2.145267 24 1 0 -1.872824 -0.075229 2.320341 25 6 0 -2.742957 2.424336 -0.341279 26 1 0 -3.553928 2.732542 -1.002465 27 1 0 -3.047383 2.681313 0.676687 28 6 0 -1.498933 3.294142 -0.751102 29 1 0 -1.322976 3.133955 -1.817783 30 1 0 -1.702531 4.349312 -0.561276 31 6 0 0.103572 1.463840 -0.236347 32 1 0 0.022805 1.257426 -1.307643 33 6 0 -0.386444 2.783434 0.053090 34 6 0 0.078525 3.572167 1.202955 35 1 0 -0.708609 4.211023 1.610223 36 1 0 0.560943 2.985282 1.984008 37 1 0 0.842554 4.257864 0.796208 38 6 0 1.488100 1.070329 0.300303 39 1 0 1.405440 0.477766 1.216848 40 7 0 -6.430470 -3.147392 -0.151546 41 1 0 -7.085298 -3.011947 -0.913602 42 1 0 -6.099202 -4.103403 -0.221281 43 1 0 -6.967646 -3.090038 0.706639 44 1 0 -4.052783 -2.107374 -0.406988 45 1 0 2.043119 1.971872 0.575310 46 6 0 2.319316 0.284194 -0.727522 47 1 0 1.811059 -0.651653 -0.972584 48 1 0 2.380072 0.865465 -1.656482 49 6 0 3.716189 -0.016330 -0.231969 50 6 0 4.700027 1.113285 -0.339661 51 1 0 4.379268 1.987472 0.239138 52 1 0 5.699451 0.846513 0.002418 53 1 0 4.785134 1.436946 -1.381957 54 6 0 3.989060 -1.238901 0.249063 55 1 0 3.199746 -1.985950 0.234480 56 6 0 5.284249 -1.726626 0.793341 57 1 0 5.152166 -2.185878 1.773493 58 1 0 6.042855 -0.951642 0.870414 59 17 0 5.971125 -3.023320 -0.260248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557775 0.1068873 0.0879366 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0835864761 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000036 0.000005 0.000166 Rot= 1.000000 0.000023 0.000005 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98392838 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19419913D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111480 -0.000309970 -0.000011238 2 6 0.000047344 0.000088798 -0.000214729 3 6 0.000018136 0.000109225 0.000073178 4 6 0.000254524 0.000029291 0.000379009 5 6 -0.000123929 -0.000055660 0.000053506 6 6 0.000155871 0.000025097 -0.000070614 7 1 -0.000032704 0.000053419 0.000042005 8 1 0.000021417 -0.000020911 -0.000060616 9 1 -0.000373838 0.000048698 -0.000295375 10 1 0.000005742 0.000043146 0.000026548 11 1 -0.000019399 -0.000002599 -0.000128710 12 1 0.000008712 0.000055875 0.000181021 13 6 -0.000361453 -0.000549616 0.000168968 14 1 0.000037713 0.000019308 -0.000095603 15 1 0.000431687 0.000484949 -0.000031459 16 1 -0.000083055 -0.000038682 0.000001317 17 6 0.000291188 0.000015686 -0.000096942 18 1 -0.000088404 0.000298338 0.000058535 19 1 -0.000278955 -0.000212849 -0.000041618 20 1 0.000029050 -0.000029417 0.000053094 21 6 0.000458464 -0.000026379 0.000048682 22 1 -0.000215166 -0.000058045 -0.000100065 23 1 -0.000118255 0.000099364 -0.000021879 24 1 -0.000017101 0.000007046 -0.000001441 25 6 0.000309256 -0.000076728 0.000085684 26 1 -0.000091477 0.000049405 -0.000110535 27 1 0.000036312 -0.000034738 0.000012405 28 6 -0.000150599 0.000054218 0.000099909 29 1 0.000066074 -0.000080430 -0.000156375 30 1 -0.000038974 0.000032425 0.000016994 31 6 0.000167951 -0.000043267 -0.000058066 32 1 -0.000068015 0.000136434 0.000219391 33 6 -0.000151264 0.000162727 -0.000050571 34 6 0.000142256 -0.000042734 0.000181925 35 1 0.000025951 -0.000061735 -0.000059099 36 1 -0.000104541 0.000168834 -0.000354851 37 1 -0.000097998 -0.000137462 0.000107106 38 6 -0.000153755 -0.000622549 0.000447390 39 1 0.000111574 0.000417067 -0.000510593 40 7 0.000218406 0.000118255 0.000280396 41 1 -0.000228142 -0.000003504 -0.000312791 42 1 0.000099157 -0.000139952 -0.000096611 43 1 -0.000092429 0.000044364 0.000145419 44 1 -0.000011464 0.000039444 0.000076338 45 1 0.000011378 0.000072016 0.000046997 46 6 -0.000126636 -0.000259125 0.000430515 47 1 -0.000083055 -0.000075209 -0.000038539 48 1 0.000105458 0.000115815 -0.000118468 49 6 0.000102135 0.000243574 -0.000000363 50 6 0.000173289 -0.000148324 0.000614586 51 1 0.000136502 -0.000275286 -0.000165056 52 1 -0.000307384 0.000200434 0.000021185 53 1 0.000070291 0.000202993 -0.000431088 54 6 0.000833897 0.000603778 -0.000020751 55 1 -0.000946665 -0.000820502 -0.000175857 56 6 -0.000112513 0.000102975 -0.000161409 57 1 -0.000040358 -0.000123744 0.000321266 58 1 0.000176880 0.000191706 0.000048236 59 17 0.000082394 -0.000085285 -0.000250294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946665 RMS 0.000220646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt481 Step number 1 out of a maximum of 20 Point Number: 481 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13383 NET REACTION COORDINATE UP TO THIS POINT = 68.37964 # OF POINTS ALONG THE PATH = 481 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671923 0.006838 -0.348708 2 6 0 -2.422392 0.946109 -0.490207 3 6 0 -1.193538 0.538218 0.359077 4 6 0 -0.813166 -0.916019 0.049684 5 6 0 -2.008859 -1.851280 0.271120 6 6 0 -3.200412 -1.441054 -0.580188 7 1 0 -2.109520 0.793617 -1.534472 8 1 0 -0.505614 -0.996230 -0.999348 9 1 0 0.032567 -1.232487 0.665687 10 1 0 -1.693069 -2.865867 0.007769 11 1 0 -2.280278 -1.892622 1.330785 12 1 0 -2.928084 -1.551673 -1.638846 13 6 0 -4.672649 0.346072 -1.465557 14 1 0 -4.191064 0.372306 -2.448971 15 1 0 -5.446297 -0.424308 -1.496158 16 1 0 -5.177449 1.302457 -1.302392 17 6 0 -4.417113 0.127555 0.986963 18 1 0 -4.746145 1.152648 1.183189 19 1 0 -5.311169 -0.499773 0.939980 20 1 0 -3.837665 -0.209729 1.846886 21 6 0 -1.318781 0.747604 1.868019 22 1 0 -0.336468 0.750659 2.346579 23 1 0 -1.830887 1.671832 2.143625 24 1 0 -1.872446 -0.073055 2.320812 25 6 0 -2.742118 2.424191 -0.343288 26 1 0 -3.553231 2.732154 -1.004963 27 1 0 -3.046254 2.681557 0.674452 28 6 0 -1.498853 3.293959 -0.754323 29 1 0 -1.321178 3.130441 -1.821070 30 1 0 -1.703522 4.349451 -0.567100 31 6 0 0.103312 1.464101 -0.235661 32 1 0 0.022248 1.258767 -1.306407 33 6 0 -0.386955 2.784668 0.051522 34 6 0 0.077520 3.574184 1.200730 35 1 0 -0.709775 4.213026 1.606717 36 1 0 0.559695 2.987619 1.980581 37 1 0 0.841806 4.259285 0.794700 38 6 0 1.486842 1.068778 0.302282 39 1 0 1.404362 0.479098 1.218220 40 7 0 -6.429840 -3.147106 -0.151705 41 1 0 -7.085570 -3.010856 -0.913775 42 1 0 -6.100146 -4.104001 -0.222551 43 1 0 -6.966295 -3.088390 0.707392 44 1 0 -4.052466 -2.107563 -0.405450 45 1 0 2.042036 1.970586 0.576940 46 6 0 2.318616 0.282184 -0.724303 47 1 0 1.810981 -0.653993 -0.969536 48 1 0 2.380306 0.863793 -1.653474 49 6 0 3.716175 -0.016630 -0.229872 50 6 0 4.698892 1.114376 -0.332191 51 1 0 4.388901 1.978774 0.267608 52 1 0 5.703795 0.840011 -0.011122 53 1 0 4.768470 1.458351 -1.371742 54 6 0 3.989625 -1.241028 0.247137 55 1 0 3.198534 -1.991071 0.225124 56 6 0 5.283750 -1.729211 0.793549 57 1 0 5.149120 -2.192595 1.772366 58 1 0 6.042771 -0.953786 0.875919 59 17 0 5.972796 -3.022742 -0.264033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557450 0.1068806 0.0879277 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0535010378 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000080 0.000003 0.000102 Rot= 1.000000 0.000026 0.000013 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98392801 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19351851D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201063 0.000221266 -0.000150783 2 6 0.000095257 -0.000218302 0.000112201 3 6 -0.000074480 -0.000016931 -0.000099284 4 6 -0.000309879 -0.000104379 -0.000293046 5 6 0.000113961 0.000056500 0.000010514 6 6 -0.000119178 0.000014107 0.000108238 7 1 0.000026477 -0.000014709 0.000036002 8 1 -0.000036821 0.000008054 0.000091443 9 1 0.000338035 -0.000042757 0.000238077 10 1 -0.000011229 0.000068723 0.000002811 11 1 0.000011412 0.000007425 0.000019780 12 1 -0.000005287 -0.000021745 -0.000091209 13 6 0.000294863 0.000398742 -0.000151558 14 1 -0.000061461 0.000011833 0.000128697 15 1 -0.000245211 -0.000384030 0.000019666 16 1 0.000037663 -0.000078438 0.000020198 17 6 -0.000200326 -0.000066692 0.000115174 18 1 0.000053266 -0.000167575 -0.000022584 19 1 0.000120318 0.000136432 0.000059875 20 1 -0.000099904 0.000063382 -0.000141253 21 6 -0.000257306 0.000095886 -0.000035851 22 1 0.000083298 -0.000008400 0.000058261 23 1 0.000046621 -0.000042163 0.000037423 24 1 0.000033287 0.000059097 -0.000009533 25 6 -0.000163588 0.000015117 -0.000212393 26 1 0.000000371 -0.000001176 0.000069431 27 1 -0.000030211 0.000059659 0.000110980 28 6 0.000170031 -0.000178230 -0.000386460 29 1 -0.000119360 0.000113772 0.000338685 30 1 0.000041207 -0.000021700 0.000006088 31 6 -0.000158976 0.000085652 0.000215371 32 1 0.000078377 -0.000144379 -0.000243756 33 6 0.000146955 -0.000034363 0.000024972 34 6 -0.000126872 0.000085061 -0.000331290 35 1 -0.000099273 0.000078250 0.000126647 36 1 0.000132708 -0.000180893 0.000311841 37 1 0.000049179 0.000057858 -0.000070893 38 6 0.000162170 0.000679643 -0.000466735 39 1 -0.000142039 -0.000409299 0.000534498 40 7 -0.000215261 -0.000036190 0.000004619 41 1 0.000119246 -0.000028972 0.000176771 42 1 -0.000028071 0.000171311 0.000064509 43 1 0.000118090 -0.000087111 -0.000223776 44 1 -0.000021600 -0.000032746 0.000005932 45 1 0.000034135 -0.000003451 -0.000045979 46 6 0.000090448 0.000144367 -0.000182811 47 1 -0.000036884 -0.000040206 -0.000017946 48 1 -0.000092643 -0.000054937 0.000022809 49 6 -0.000068089 -0.000314900 0.000289289 50 6 0.000490699 0.000511957 -0.000565205 51 1 0.000172570 -0.000487578 -0.000281562 52 1 -0.000620268 0.000282834 -0.000065105 53 1 -0.000036602 -0.000378885 0.001083530 54 6 -0.000675929 -0.000485118 -0.000203434 55 1 0.000844893 0.000736169 0.000089643 56 6 0.000144682 -0.000083410 0.000032027 57 1 0.000037053 0.000115132 -0.000197993 58 1 -0.000314375 -0.000243266 -0.000070483 59 17 0.000082786 0.000134700 -0.000005082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083530 RMS 0.000228340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt482 Step number 1 out of a maximum of 20 Point Number: 482 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13551 NET REACTION COORDINATE UP TO THIS POINT = 68.51515 # OF POINTS ALONG THE PATH = 482 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671484 0.006816 -0.349549 2 6 0 -2.422110 0.945472 -0.490469 3 6 0 -1.194272 0.538662 0.360032 4 6 0 -0.812942 -0.915824 0.052340 5 6 0 -2.008566 -1.850694 0.273756 6 6 0 -3.199796 -1.441519 -0.579005 7 1 0 -2.108179 0.791889 -1.534349 8 1 0 -0.504432 -0.997073 -0.996198 9 1 0 0.033158 -1.230572 0.670349 10 1 0 -1.692444 -2.865470 0.011901 11 1 0 -2.280724 -1.890627 1.333382 12 1 0 -2.926780 -1.553565 -1.637600 13 6 0 -4.671612 0.344806 -1.467435 14 1 0 -4.189552 0.369857 -2.450489 15 1 0 -5.445282 -0.427084 -1.496905 16 1 0 -5.176448 1.301021 -1.305201 17 6 0 -4.418670 0.128358 0.985448 18 1 0 -4.747854 1.153327 1.180229 19 1 0 -5.312420 -0.498874 0.938372 20 1 0 -3.840093 -0.207576 1.846287 21 6 0 -1.321142 0.750376 1.868554 22 1 0 -0.339205 0.754098 2.348498 23 1 0 -1.833249 1.675052 2.142396 24 1 0 -1.875300 -0.069483 2.322069 25 6 0 -2.742521 2.423879 -0.345753 26 1 0 -3.553313 2.730841 -1.008213 27 1 0 -3.047406 2.683075 0.671631 28 6 0 -1.498457 3.292640 -0.757389 29 1 0 -1.321261 3.128349 -1.823231 30 1 0 -1.702529 4.348474 -0.571638 31 6 0 0.103495 1.463958 -0.235167 32 1 0 0.023877 1.255971 -1.305905 33 6 0 -0.387201 2.784454 0.050055 34 6 0 0.075876 3.575997 1.198463 35 1 0 -0.711396 4.217907 1.600913 36 1 0 0.554815 2.990509 1.982252 37 1 0 0.843070 4.258254 0.792311 38 6 0 1.486611 1.070032 0.304393 39 1 0 1.402375 0.478514 1.220630 40 7 0 -6.430434 -3.145705 -0.149461 41 1 0 -7.087367 -3.011509 -0.910410 42 1 0 -6.098191 -4.101619 -0.219223 43 1 0 -6.966195 -3.087985 0.709861 44 1 0 -4.051987 -2.107922 -0.404087 45 1 0 2.041274 1.971632 0.580329 46 6 0 2.318870 0.283604 -0.721923 47 1 0 1.810252 -0.651492 -0.968945 48 1 0 2.381919 0.866183 -1.650194 49 6 0 3.715089 -0.017971 -0.225910 50 6 0 4.697929 1.113734 -0.323372 51 1 0 4.381230 1.979484 0.268601 52 1 0 5.697894 0.843643 0.010589 53 1 0 4.778652 1.451542 -1.361260 54 6 0 3.988679 -1.244402 0.245923 55 1 0 3.199869 -1.993558 0.222022 56 6 0 5.283192 -1.733131 0.790866 57 1 0 5.147839 -2.199696 1.767446 58 1 0 6.040449 -0.957529 0.875913 59 17 0 5.975896 -3.021793 -0.268686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557994 0.1068540 0.0879113 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0748210145 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000098 -0.000011 0.000218 Rot= 1.000000 0.000054 0.000020 0.000003 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98394552 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19415098D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077979 -0.000074622 0.000048684 2 6 0.000000255 0.000029243 -0.000085962 3 6 0.000067443 0.000044290 -0.000038284 4 6 0.000098612 -0.000031698 0.000181564 5 6 -0.000043222 0.000021746 0.000081362 6 6 -0.000032779 -0.000006749 0.000019225 7 1 -0.000001620 0.000014303 0.000066885 8 1 0.000005230 0.000016109 0.000038447 9 1 -0.000148287 0.000016391 -0.000137221 10 1 -0.000024518 0.000004703 -0.000006655 11 1 0.000001262 -0.000012461 -0.000046809 12 1 -0.000025381 0.000007069 0.000059952 13 6 -0.000015445 -0.000297909 -0.000015741 14 1 -0.000045647 0.000018413 0.000042028 15 1 0.000189044 0.000167553 -0.000026223 16 1 -0.000085962 0.000032579 0.000004200 17 6 0.000112752 -0.000030090 -0.000070191 18 1 -0.000016431 0.000046625 0.000007160 19 1 -0.000002695 0.000002377 -0.000004982 20 1 -0.000037080 0.000000223 -0.000062366 21 6 0.000007462 0.000035209 0.000027786 22 1 -0.000046132 -0.000026778 -0.000038676 23 1 0.000010142 -0.000017486 0.000007945 24 1 0.000008763 0.000020759 -0.000008929 25 6 -0.000001965 0.000038178 -0.000008231 26 1 0.000019394 0.000001670 0.000022933 27 1 0.000043410 -0.000030817 -0.000065708 28 6 -0.000083463 0.000008397 0.000110367 29 1 0.000054619 -0.000046689 -0.000159401 30 1 -0.000016978 0.000003476 0.000032412 31 6 -0.000061698 0.000032270 0.000062505 32 1 -0.000010473 0.000014122 0.000005463 33 6 0.000017400 0.000047136 -0.000118600 34 6 -0.000033416 0.000109599 0.000129332 35 1 0.000136831 -0.000109997 -0.000016450 36 1 -0.000051864 0.000063525 -0.000133602 37 1 -0.000069646 -0.000053487 0.000029454 38 6 -0.000054798 -0.000121854 0.000251639 39 1 0.000030594 0.000135851 -0.000158609 40 7 -0.000029093 0.000051040 0.000190764 41 1 -0.000008580 -0.000059972 -0.000099663 42 1 -0.000002958 0.000041587 -0.000060996 43 1 0.000033355 -0.000016435 -0.000009073 44 1 0.000029099 0.000009342 0.000017491 45 1 0.000019823 0.000027388 -0.000011791 46 6 0.000023981 0.000013458 0.000049708 47 1 -0.000079585 -0.000088439 -0.000021278 48 1 0.000014946 0.000009819 -0.000072357 49 6 0.000147781 -0.000203610 0.000151658 50 6 -0.000318639 -0.000357143 0.000449016 51 1 -0.000189437 0.000157116 0.000087083 52 1 0.000457639 -0.000153216 0.000209709 53 1 0.000019131 0.000192936 -0.000583830 54 6 0.000334346 0.000609487 -0.000221768 55 1 -0.000285645 -0.000233880 -0.000053468 56 6 -0.000218925 -0.000155676 -0.000011694 57 1 0.000058765 0.000006231 0.000187616 58 1 0.000074111 0.000177315 0.000065630 59 17 0.000104150 -0.000098528 -0.000289460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609487 RMS 0.000128014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt483 Step number 1 out of a maximum of 20 Point Number: 483 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13817 NET REACTION COORDINATE UP TO THIS POINT = 68.65332 # OF POINTS ALONG THE PATH = 483 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671755 0.006073 -0.349334 2 6 0 -2.422258 0.945338 -0.490724 3 6 0 -1.194178 0.539219 0.360698 4 6 0 -0.812961 -0.915666 0.054290 5 6 0 -2.008790 -1.850904 0.274703 6 6 0 -3.199859 -1.442112 -0.578249 7 1 0 -2.107907 0.790609 -1.534245 8 1 0 -0.503301 -0.997251 -0.993949 9 1 0 0.031732 -1.231352 0.672271 10 1 0 -1.692227 -2.865464 0.012290 11 1 0 -2.281447 -1.891645 1.333926 12 1 0 -2.926976 -1.554194 -1.636766 13 6 0 -4.671162 0.343398 -1.467961 14 1 0 -4.188606 0.368416 -2.450895 15 1 0 -5.444412 -0.427348 -1.498258 16 1 0 -5.176780 1.300002 -1.306803 17 6 0 -4.418770 0.128525 0.984990 18 1 0 -4.748168 1.153524 1.179366 19 1 0 -5.312550 -0.498651 0.937344 20 1 0 -3.841339 -0.207713 1.846170 21 6 0 -1.321781 0.751873 1.869060 22 1 0 -0.340200 0.754843 2.349290 23 1 0 -1.833216 1.677309 2.141743 24 1 0 -1.877357 -0.066976 2.323022 25 6 0 -2.742409 2.423644 -0.346686 26 1 0 -3.553160 2.730421 -1.008851 27 1 0 -3.046581 2.682218 0.670342 28 6 0 -1.498371 3.292519 -0.758092 29 1 0 -1.318934 3.127057 -1.824625 30 1 0 -1.702646 4.348205 -0.572358 31 6 0 0.103175 1.464110 -0.234853 32 1 0 0.023445 1.256455 -1.305216 33 6 0 -0.387336 2.784862 0.049766 34 6 0 0.075736 3.577048 1.197878 35 1 0 -0.709992 4.220612 1.598445 36 1 0 0.552822 2.991915 1.981822 37 1 0 0.845029 4.256750 0.792054 38 6 0 1.486191 1.069626 0.304689 39 1 0 1.402603 0.478061 1.219413 40 7 0 -6.430086 -3.145515 -0.148999 41 1 0 -7.088083 -3.013066 -0.909428 42 1 0 -6.096013 -4.100843 -0.218841 43 1 0 -6.965421 -3.088736 0.710819 44 1 0 -4.051819 -2.108502 -0.403464 45 1 0 2.040226 1.971331 0.581958 46 6 0 2.319697 0.285010 -0.722724 47 1 0 1.810308 -0.649206 -0.972695 48 1 0 2.384712 0.869819 -1.649899 49 6 0 3.715556 -0.017786 -0.225331 50 6 0 4.699161 1.112891 -0.320339 51 1 0 4.361365 1.991513 0.241951 52 1 0 5.689502 0.854338 0.053461 53 1 0 4.813129 1.430967 -1.364656 54 6 0 3.988194 -1.244197 0.245602 55 1 0 3.197260 -1.994017 0.217548 56 6 0 5.281342 -1.735286 0.792598 57 1 0 5.144524 -2.204111 1.768244 58 1 0 6.039665 -0.958911 0.881606 59 17 0 5.976168 -3.021457 -0.271260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3557187 0.1068525 0.0879089 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9527375945 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000021 -0.000011 0.000079 Rot= 1.000000 0.000034 0.000020 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98394107 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19408202D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208337 0.000206128 -0.000183307 2 6 0.000166562 -0.000297945 0.000028061 3 6 -0.000158071 -0.000079645 -0.000093173 4 6 -0.000329784 -0.000006605 -0.000255574 5 6 0.000049274 0.000042723 -0.000083920 6 6 0.000064947 0.000082890 -0.000005662 7 1 -0.000002542 0.000045348 0.000035066 8 1 -0.000049521 0.000005177 0.000047876 9 1 0.000288431 -0.000001565 0.000215796 10 1 -0.000013518 0.000037599 0.000022274 11 1 -0.000008380 0.000016406 0.000118249 12 1 0.000023895 -0.000012256 0.000008257 13 6 0.000191932 0.000555209 -0.000112063 14 1 -0.000031661 0.000014117 0.000121819 15 1 -0.000270096 -0.000394834 0.000016503 16 1 0.000123830 -0.000227080 0.000002870 17 6 -0.000236515 -0.000070725 -0.000031161 18 1 0.000011273 0.000034245 0.000009686 19 1 -0.000045471 0.000024869 0.000037897 20 1 0.000098151 -0.000013735 0.000049765 21 6 -0.000165970 0.000022896 -0.000030203 22 1 0.000061944 -0.000010821 0.000042025 23 1 0.000046032 -0.000030530 0.000043027 24 1 0.000077874 0.000063052 -0.000083694 25 6 0.000192239 -0.000130147 -0.000293957 26 1 -0.000104999 0.000067349 -0.000077376 27 1 -0.000126647 0.000149442 0.000316996 28 6 0.000152825 -0.000246809 -0.000603184 29 1 -0.000237278 0.000174463 0.000561906 30 1 -0.000033547 0.000070093 -0.000067235 31 6 -0.000017327 -0.000010331 0.000302866 32 1 -0.000007711 -0.000097419 -0.000254591 33 6 0.000062070 0.000085368 0.000083544 34 6 0.000064419 -0.000024309 -0.000497977 35 1 -0.000246444 0.000179485 0.000183415 36 1 0.000174212 -0.000279476 0.000345193 37 1 0.000010458 0.000068439 -0.000068174 38 6 0.000244781 0.000439895 -0.000480376 39 1 -0.000108854 -0.000379337 0.000476012 40 7 -0.000124010 0.000013437 0.000234954 41 1 0.000029799 -0.000049135 -0.000063770 42 1 -0.000016394 0.000073563 -0.000044220 43 1 0.000101095 -0.000026371 -0.000104129 44 1 -0.000079999 -0.000060228 0.000058460 45 1 0.000025426 -0.000028723 -0.000044697 46 6 0.000059757 0.000165985 -0.000139249 47 1 0.000098280 0.000016273 0.000025731 48 1 -0.000059575 -0.000076389 0.000128842 49 6 -0.000024367 0.000231478 -0.000171059 50 6 0.000489817 0.000959659 -0.000283629 51 1 0.000040401 -0.000264217 -0.000244297 52 1 -0.000345411 0.000027980 -0.000301204 53 1 -0.000317364 -0.000694240 0.001208383 54 6 -0.000556870 -0.001047009 0.000008062 55 1 0.000780227 0.000652157 0.000142546 56 6 0.000494929 0.000394976 -0.000184960 57 1 0.000023041 -0.000062760 -0.000126342 58 1 -0.000623300 -0.000649278 -0.000122662 59 17 -0.000114636 0.000351218 0.000175763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208383 RMS 0.000261393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt484 Step number 1 out of a maximum of 20 Point Number: 484 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14570 NET REACTION COORDINATE UP TO THIS POINT = 68.79902 # OF POINTS ALONG THE PATH = 484 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671549 0.007025 -0.349504 2 6 0 -2.421700 0.945089 -0.491239 3 6 0 -1.194644 0.538748 0.360085 4 6 0 -0.813645 -0.915938 0.054047 5 6 0 -2.009358 -1.850593 0.275788 6 6 0 -3.199997 -1.441759 -0.577490 7 1 0 -2.107601 0.790653 -1.534759 8 1 0 -0.504561 -0.997926 -0.994255 9 1 0 0.032078 -1.230356 0.672645 10 1 0 -1.693593 -2.865449 0.014014 11 1 0 -2.281828 -1.890460 1.335442 12 1 0 -2.926833 -1.554833 -1.635805 13 6 0 -4.670790 0.344311 -1.468293 14 1 0 -4.187694 0.369353 -2.450832 15 1 0 -5.444014 -0.427978 -1.498121 16 1 0 -5.176306 1.300102 -1.306609 17 6 0 -4.419560 0.129439 0.984652 18 1 0 -4.750113 1.154599 1.177866 19 1 0 -5.312758 -0.498677 0.937285 20 1 0 -3.841121 -0.204965 1.846633 21 6 0 -1.321069 0.751503 1.868112 22 1 0 -0.339161 0.752512 2.347658 23 1 0 -1.830110 1.677751 2.141565 24 1 0 -1.877700 -0.066605 2.321746 25 6 0 -2.742096 2.423667 -0.348332 26 1 0 -3.552230 2.730044 -1.012585 27 1 0 -3.049017 2.684520 0.668790 28 6 0 -1.497942 3.292362 -0.759586 29 1 0 -1.320976 3.127896 -1.824863 30 1 0 -1.702723 4.348280 -0.574362 31 6 0 0.103656 1.463632 -0.234474 32 1 0 0.024631 1.254804 -1.305190 33 6 0 -0.387011 2.785035 0.048777 34 6 0 0.076620 3.577260 1.196192 35 1 0 -0.708115 4.223674 1.595673 36 1 0 0.551543 2.991465 1.982323 37 1 0 0.847988 4.254434 0.790478 38 6 0 1.486557 1.069626 0.305842 39 1 0 1.402097 0.475846 1.220330 40 7 0 -6.429006 -3.147887 -0.146880 41 1 0 -7.086880 -3.015630 -0.907739 42 1 0 -6.093638 -4.102874 -0.217649 43 1 0 -6.964304 -3.093366 0.712764 44 1 0 -4.051934 -2.108335 -0.401381 45 1 0 2.040080 1.971023 0.584374 46 6 0 2.320643 0.285962 -0.721254 47 1 0 1.811916 -0.648000 -0.971979 48 1 0 2.386534 0.871068 -1.647648 49 6 0 3.715302 -0.017564 -0.222096 50 6 0 4.698093 1.115058 -0.315009 51 1 0 4.342508 2.003147 0.220153 52 1 0 5.679858 0.867420 0.086514 53 1 0 4.834367 1.408242 -1.360783 54 6 0 3.987604 -1.246238 0.245695 55 1 0 3.198336 -1.995164 0.217977 56 6 0 5.281316 -1.736819 0.790344 57 1 0 5.145997 -2.207840 1.765450 58 1 0 6.037381 -0.961870 0.877335 59 17 0 5.975306 -3.020779 -0.273188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556662 0.1068765 0.0879164 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0768558784 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000020 -0.000054 0.000073 Rot= 1.000000 0.000044 0.000006 -0.000005 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98394653 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19524416D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039134 -0.000197495 -0.000110229 2 6 -0.000156283 0.000135665 0.000099501 3 6 0.000258197 0.000096194 -0.000030306 4 6 0.000184314 -0.000092719 0.000129059 5 6 0.000043565 0.000047067 0.000112823 6 6 -0.000213097 -0.000004821 0.000112520 7 1 0.000032191 -0.000044202 -0.000019309 8 1 -0.000002607 -0.000034741 0.000019125 9 1 -0.000103065 0.000017486 -0.000127560 10 1 0.000023954 -0.000024134 0.000015138 11 1 0.000031062 0.000028217 -0.000107666 12 1 -0.000027748 -0.000018622 -0.000011479 13 6 -0.000014899 -0.000404041 -0.000020200 14 1 -0.000077602 0.000016433 0.000028457 15 1 0.000172319 0.000156450 -0.000055088 16 1 -0.000110399 0.000121793 0.000003488 17 6 0.000113043 0.000127679 0.000183251 18 1 0.000061420 -0.000139990 0.000001283 19 1 0.000035546 0.000019837 0.000037895 20 1 -0.000191151 0.000071087 -0.000244737 21 6 -0.000151282 -0.000035103 0.000072254 22 1 0.000062279 -0.000036917 0.000047873 23 1 -0.000095726 0.000087246 0.000045056 24 1 0.000018215 0.000037765 0.000036275 25 6 -0.000418601 0.000233979 0.000271135 26 1 0.000215283 -0.000088281 0.000203538 27 1 0.000217044 -0.000188883 -0.000470959 28 6 -0.000164659 0.000197582 0.000481681 29 1 0.000195344 -0.000138778 -0.000499980 30 1 0.000028962 -0.000070095 0.000019299 31 6 -0.000182005 0.000154089 -0.000135882 32 1 0.000002465 0.000030011 0.000038281 33 6 0.000133498 -0.000288409 -0.000200563 34 6 -0.000051078 -0.000007208 0.000295537 35 1 0.000010998 -0.000044379 0.000020774 36 1 -0.000070403 0.000057471 -0.000162595 37 1 0.000097373 0.000118697 -0.000075098 38 6 -0.000127980 -0.000085990 0.000092459 39 1 -0.000013923 0.000093973 -0.000053561 40 7 -0.000004908 -0.000191572 -0.000108718 41 1 0.000115877 -0.000057476 0.000126103 42 1 -0.000027954 0.000208239 -0.000073345 43 1 -0.000090013 0.000055271 0.000078968 44 1 0.000011204 0.000114704 -0.000082659 45 1 0.000037612 0.000033465 0.000045803 46 6 0.000067053 0.000058024 0.000100402 47 1 -0.000078446 -0.000142120 -0.000076970 48 1 0.000002724 0.000088053 -0.000133130 49 6 0.000259310 -0.000500351 0.000288343 50 6 -0.000206613 -0.000419338 0.000999866 51 1 0.000173720 -0.000201615 -0.000189174 52 1 -0.000115396 0.000061882 -0.000072194 53 1 -0.000030935 0.000195484 -0.000593368 54 6 0.000060095 0.001013889 -0.000218767 55 1 -0.000154892 -0.000086176 -0.000088849 56 6 -0.000689655 -0.000792947 0.000355415 57 1 0.000052371 0.000252015 -0.000142946 58 1 0.000620286 0.000675567 0.000221606 59 17 0.000194861 -0.000268911 -0.000477878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013889 RMS 0.000221153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt485 Step number 1 out of a maximum of 20 Point Number: 485 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13259 NET REACTION COORDINATE UP TO THIS POINT = 68.93161 # OF POINTS ALONG THE PATH = 485 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671796 0.006697 -0.349835 2 6 0 -2.422157 0.945054 -0.491291 3 6 0 -1.194391 0.539516 0.360692 4 6 0 -0.813334 -0.915687 0.055509 5 6 0 -2.009155 -1.850054 0.277094 6 6 0 -3.200386 -1.442138 -0.576470 7 1 0 -2.107401 0.789370 -1.534568 8 1 0 -0.503998 -0.998103 -0.992605 9 1 0 0.032188 -1.230185 0.673699 10 1 0 -1.693114 -2.865204 0.016110 11 1 0 -2.281625 -1.889195 1.336555 12 1 0 -2.927642 -1.556217 -1.634918 13 6 0 -4.670774 0.342778 -1.469087 14 1 0 -4.187883 0.368046 -2.451573 15 1 0 -5.443628 -0.429114 -1.499430 16 1 0 -5.177320 1.299078 -1.308317 17 6 0 -4.419640 0.130350 0.984229 18 1 0 -4.748388 1.155233 1.178251 19 1 0 -5.313453 -0.496660 0.937109 20 1 0 -3.842755 -0.206056 1.844904 21 6 0 -1.323039 0.753593 1.869011 22 1 0 -0.341473 0.753812 2.350112 23 1 0 -1.831890 1.680828 2.140936 24 1 0 -1.880946 -0.063437 2.323100 25 6 0 -2.742114 2.423643 -0.348940 26 1 0 -3.552439 2.730326 -1.010935 27 1 0 -3.045500 2.683187 0.667499 28 6 0 -1.497738 3.291449 -0.761426 29 1 0 -1.318590 3.124441 -1.827496 30 1 0 -1.701884 4.347592 -0.577916 31 6 0 0.103172 1.463369 -0.235305 32 1 0 0.024638 1.253766 -1.305815 33 6 0 -0.386968 2.784552 0.047414 34 6 0 0.076471 3.578300 1.194474 35 1 0 -0.707576 4.226103 1.592595 36 1 0 0.550321 2.993237 1.980983 37 1 0 0.848991 4.254151 0.787191 38 6 0 1.485851 1.069345 0.306181 39 1 0 1.400096 0.474935 1.220116 40 7 0 -6.429009 -3.148109 -0.146121 41 1 0 -7.087260 -3.017428 -0.906259 42 1 0 -6.091128 -4.101731 -0.216655 43 1 0 -6.963924 -3.094433 0.714209 44 1 0 -4.052627 -2.107912 -0.400642 45 1 0 2.039360 1.970431 0.586713 46 6 0 2.321849 0.286988 -0.720983 47 1 0 1.812591 -0.646560 -0.975015 48 1 0 2.390359 0.874127 -1.646701 49 6 0 3.715693 -0.018124 -0.219051 50 6 0 4.698886 1.112577 -0.309629 51 1 0 4.330547 2.009591 0.201845 52 1 0 5.672981 0.873414 0.117645 53 1 0 4.857773 1.391033 -1.359587 54 6 0 3.987444 -1.245215 0.248178 55 1 0 3.197197 -1.993677 0.217895 56 6 0 5.280012 -1.739735 0.793540 57 1 0 5.143557 -2.212964 1.766618 58 1 0 6.038504 -0.963281 0.887074 59 17 0 5.976049 -3.019644 -0.278210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556639 0.1068626 0.0879126 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9767333089 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000020 -0.000040 0.000147 Rot= 1.000000 0.000054 0.000020 0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98393732 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19462843D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032135 -0.000025752 0.000017557 2 6 0.000168252 -0.000160015 -0.000143711 3 6 -0.000246882 -0.000021358 0.000020851 4 6 -0.000075613 0.000095138 -0.000023267 5 6 -0.000105977 -0.000113226 -0.000007617 6 6 0.000153536 0.000094221 -0.000043550 7 1 -0.000006822 0.000044014 0.000029251 8 1 -0.000006439 0.000000237 -0.000048039 9 1 0.000032664 -0.000021223 0.000063366 10 1 -0.000021155 0.000067297 0.000029051 11 1 -0.000017457 0.000000792 0.000028881 12 1 0.000023234 0.000013875 0.000065978 13 6 -0.000119689 0.000406100 0.000006130 14 1 0.000033405 0.000000395 -0.000028799 15 1 -0.000038141 -0.000125731 0.000017608 16 1 0.000140159 -0.000291748 -0.000016779 17 6 -0.000221805 -0.000183342 -0.000397421 18 1 -0.000058262 0.000253353 0.000033371 19 1 -0.000112290 0.000020915 -0.000043910 20 1 0.000319840 -0.000098076 0.000412630 21 6 0.000186166 0.000087290 -0.000033100 22 1 -0.000132167 0.000031869 -0.000051376 23 1 0.000066752 -0.000123251 -0.000003042 24 1 0.000019675 0.000026568 -0.000079341 25 6 0.000575929 -0.000283457 -0.000340674 26 1 -0.000333821 0.000095917 -0.000266267 27 1 -0.000256409 0.000232497 0.000640877 28 6 0.000155210 -0.000154082 -0.000519648 29 1 -0.000170784 0.000107865 0.000400944 30 1 -0.000001220 0.000038613 0.000005781 31 6 0.000227281 -0.000102327 0.000171094 32 1 -0.000041489 0.000013549 0.000016778 33 6 -0.000079756 0.000286437 0.000076510 34 6 0.000079940 0.000090772 -0.000393079 35 1 -0.000072937 -0.000017558 0.000027980 36 1 0.000122631 -0.000111214 0.000140289 37 1 -0.000125231 -0.000084097 0.000096859 38 6 0.000075614 -0.000057513 -0.000007337 39 1 0.000019300 0.000033731 -0.000093511 40 7 -0.000003245 0.000158263 0.000513254 41 1 -0.000154683 -0.000018973 -0.000190104 42 1 0.000076814 -0.000165232 -0.000111545 43 1 0.000074255 0.000036525 -0.000190469 44 1 -0.000056782 -0.000060261 0.000077321 45 1 -0.000093928 -0.000061067 -0.000023316 46 6 -0.000027462 -0.000074820 -0.000118850 47 1 0.000158100 0.000186293 0.000037783 48 1 -0.000026655 -0.000118777 0.000247830 49 6 -0.000269253 0.000939028 -0.000301568 50 6 0.000872235 0.000898132 -0.000626794 51 1 0.000285823 -0.000325885 -0.000148809 52 1 -0.000723152 0.000216836 -0.000425605 53 1 -0.000279923 -0.000457709 0.001257795 54 6 0.000046100 -0.001441009 0.000434493 55 1 0.000090424 0.000001547 0.000004276 56 6 0.000980228 0.000957988 -0.000376127 57 1 -0.000063089 -0.000356339 0.000023886 58 1 -0.000816506 -0.000939721 -0.000243585 59 17 -0.000256680 0.000557709 0.000398813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441009 RMS 0.000305323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt486 Step number 1 out of a maximum of 20 Point Number: 486 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13470 NET REACTION COORDINATE UP TO THIS POINT = 69.06631 # OF POINTS ALONG THE PATH = 486 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671729 0.006180 -0.349801 2 6 0 -2.422022 0.944776 -0.491987 3 6 0 -1.195043 0.539730 0.360192 4 6 0 -0.814098 -0.915566 0.055857 5 6 0 -2.009904 -1.850027 0.278848 6 6 0 -3.200419 -1.442662 -0.575148 7 1 0 -2.107416 0.788790 -1.535144 8 1 0 -0.505375 -0.998802 -0.992478 9 1 0 0.031443 -1.229744 0.674119 10 1 0 -1.693911 -2.865379 0.019231 11 1 0 -2.282358 -1.887721 1.338411 12 1 0 -2.927455 -1.557892 -1.633173 13 6 0 -4.670974 0.341599 -1.469358 14 1 0 -4.187801 0.366962 -2.451682 15 1 0 -5.443434 -0.431217 -1.499567 16 1 0 -5.177226 1.297012 -1.308227 17 6 0 -4.419962 0.131142 0.983910 18 1 0 -4.748660 1.157007 1.176039 19 1 0 -5.314203 -0.494968 0.937185 20 1 0 -3.842073 -0.202825 1.846748 21 6 0 -1.323134 0.754366 1.868103 22 1 0 -0.341917 0.754046 2.349244 23 1 0 -1.831078 1.681544 2.140425 24 1 0 -1.881846 -0.062197 2.321695 25 6 0 -2.742116 2.423612 -0.350985 26 1 0 -3.552553 2.728883 -1.015714 27 1 0 -3.048731 2.686296 0.665907 28 6 0 -1.497632 3.291034 -0.764222 29 1 0 -1.319792 3.122861 -1.829272 30 1 0 -1.702033 4.347501 -0.582288 31 6 0 0.103671 1.463700 -0.234598 32 1 0 0.025265 1.253600 -1.304939 33 6 0 -0.387244 2.785437 0.046119 34 6 0 0.075486 3.579533 1.192627 35 1 0 -0.708506 4.227818 1.589512 36 1 0 0.548459 2.994721 1.980198 37 1 0 0.848344 4.254354 0.786277 38 6 0 1.486033 1.070092 0.307559 39 1 0 1.400296 0.475944 1.220866 40 7 0 -6.428451 -3.149482 -0.144511 41 1 0 -7.088173 -3.020024 -0.904355 42 1 0 -6.089753 -4.103266 -0.216120 43 1 0 -6.962845 -3.096244 0.715824 44 1 0 -4.052878 -2.108129 -0.398116 45 1 0 2.037806 1.971757 0.588419 46 6 0 2.324139 0.288613 -0.718554 47 1 0 1.816022 -0.644739 -0.973390 48 1 0 2.393946 0.875866 -1.643224 49 6 0 3.716942 -0.016733 -0.214550 50 6 0 4.701206 1.114677 -0.302143 51 1 0 4.323126 2.017339 0.190498 52 1 0 5.667402 0.882020 0.144224 53 1 0 4.875248 1.375096 -1.351180 54 6 0 3.987741 -1.248436 0.247689 55 1 0 3.197564 -1.997124 0.214234 56 6 0 5.280684 -1.742760 0.790877 57 1 0 5.145127 -2.221432 1.762761 58 1 0 6.037209 -0.969297 0.883575 59 17 0 5.974526 -3.019105 -0.281357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3555436 0.1068669 0.0879019 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9507586349 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000011 -0.000067 0.000098 Rot= 1.000000 0.000042 0.000011 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98393634 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19503773D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027271 0.000081849 -0.000064191 2 6 -0.000069891 0.000012252 0.000028404 3 6 0.000137054 -0.000010566 0.000116038 4 6 -0.000047711 -0.000023497 -0.000020712 5 6 0.000124450 0.000074844 0.000088957 6 6 -0.000143068 -0.000036605 0.000076619 7 1 0.000021496 0.000008973 -0.000027301 8 1 0.000011149 -0.000004412 0.000018680 9 1 0.000090220 -0.000005097 0.000041561 10 1 0.000014195 -0.000009866 -0.000005944 11 1 -0.000005641 -0.000000919 -0.000003160 12 1 0.000007900 -0.000011021 -0.000077860 13 6 0.000103217 -0.000258710 0.000051884 14 1 0.000011815 0.000000201 -0.000048353 15 1 0.000114859 0.000073728 0.000012220 16 1 -0.000156336 0.000164533 0.000005946 17 6 0.000303987 0.000196026 0.000375071 18 1 0.000032845 -0.000070008 -0.000016428 19 1 -0.000105432 -0.000142561 0.000040801 20 1 -0.000312039 0.000059917 -0.000396168 21 6 0.000017967 -0.000060311 0.000002907 22 1 0.000043416 -0.000026206 0.000003960 23 1 -0.000084411 0.000109296 -0.000017988 24 1 0.000016484 -0.000033357 0.000050691 25 6 -0.000568648 0.000254329 0.000164577 26 1 0.000311804 -0.000077444 0.000286319 27 1 0.000241421 -0.000220188 -0.000564823 28 6 -0.000057907 0.000030338 0.000208186 29 1 0.000100378 -0.000031253 -0.000196523 30 1 0.000004100 -0.000021046 0.000032464 31 6 -0.000125733 0.000023523 -0.000142575 32 1 0.000026348 -0.000032982 -0.000069361 33 6 0.000047664 -0.000220330 -0.000167010 34 6 -0.000057616 -0.000087807 0.000024251 35 1 -0.000165369 0.000077140 0.000101441 36 1 0.000028424 -0.000045259 0.000021369 37 1 0.000186756 0.000199632 -0.000086316 38 6 0.000014225 0.000145458 -0.000252584 39 1 -0.000041513 -0.000197487 0.000266760 40 7 -0.000091547 -0.000172240 -0.000233976 41 1 0.000165309 -0.000015770 0.000150604 42 1 -0.000058662 0.000225410 0.000035018 43 1 -0.000021208 -0.000024935 0.000070933 44 1 0.000002092 0.000004257 -0.000035354 45 1 0.000094093 0.000062551 0.000069952 46 6 -0.000026313 0.000032283 0.000305578 47 1 -0.000037326 -0.000064667 -0.000087538 48 1 -0.000004501 0.000140702 -0.000180566 49 6 0.000134421 -0.001317031 0.000595438 50 6 -0.000221988 -0.000583387 0.000668455 51 1 0.000185309 -0.000056509 -0.000035027 52 1 -0.000242952 0.000119998 -0.000218776 53 1 0.000162014 0.000359728 -0.000511483 54 6 -0.000418648 0.001372961 -0.000266552 55 1 0.000204994 0.000208072 -0.000069266 56 6 -0.000879090 -0.001085921 0.000682010 57 1 0.000003179 0.000447739 -0.000417276 58 1 0.000693439 0.000857903 0.000224294 59 17 0.000313798 -0.000396251 -0.000608276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372961 RMS 0.000273867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt487 Step number 1 out of a maximum of 20 Point Number: 487 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12840 NET REACTION COORDINATE UP TO THIS POINT = 69.19471 # OF POINTS ALONG THE PATH = 487 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671813 0.006653 -0.349528 2 6 0 -2.421761 0.944408 -0.492812 3 6 0 -1.194794 0.540079 0.360295 4 6 0 -0.813853 -0.915481 0.057060 5 6 0 -2.009828 -1.849228 0.281053 6 6 0 -3.200638 -1.442717 -0.573441 7 1 0 -2.106943 0.787247 -1.535725 8 1 0 -0.505129 -0.999395 -0.991170 9 1 0 0.032069 -1.229059 0.675529 10 1 0 -1.694210 -2.864977 0.022650 11 1 0 -2.282382 -1.885682 1.340641 12 1 0 -2.927458 -1.558842 -1.631490 13 6 0 -4.670448 0.341169 -1.469673 14 1 0 -4.186842 0.365753 -2.451828 15 1 0 -5.442990 -0.431433 -1.499624 16 1 0 -5.177261 1.297091 -1.309687 17 6 0 -4.420322 0.132905 0.983905 18 1 0 -4.749092 1.158666 1.175412 19 1 0 -5.314524 -0.493685 0.937376 20 1 0 -3.843733 -0.201519 1.846144 21 6 0 -1.323490 0.756075 1.867934 22 1 0 -0.342539 0.756508 2.349422 23 1 0 -1.832296 1.683501 2.138712 24 1 0 -1.881967 -0.060196 2.322374 25 6 0 -2.741917 2.423387 -0.353250 26 1 0 -3.552331 2.728763 -1.016559 27 1 0 -3.046474 2.685963 0.663098 28 6 0 -1.497258 3.290040 -0.767551 29 1 0 -1.318599 3.120463 -1.832491 30 1 0 -1.701593 4.346688 -0.586933 31 6 0 0.103993 1.463661 -0.234972 32 1 0 0.027196 1.251792 -1.305359 33 6 0 -0.387366 2.785594 0.043949 34 6 0 0.073821 3.581609 1.190096 35 1 0 -0.711308 4.229398 1.585965 36 1 0 0.547142 2.998353 1.978712 37 1 0 0.846131 4.257176 0.783030 38 6 0 1.485915 1.070979 0.309494 39 1 0 1.398526 0.476333 1.223304 40 7 0 -6.426690 -3.151676 -0.143730 41 1 0 -7.084776 -3.020532 -0.904114 42 1 0 -6.088262 -4.105147 -0.215702 43 1 0 -6.961344 -3.099355 0.716388 44 1 0 -4.052686 -2.108713 -0.396485 45 1 0 2.037924 1.972472 0.591149 46 6 0 2.324263 0.289000 -0.715973 47 1 0 1.815016 -0.643799 -0.971956 48 1 0 2.395183 0.876718 -1.640748 49 6 0 3.716590 -0.018114 -0.211351 50 6 0 4.701217 1.112965 -0.295188 51 1 0 4.333442 2.007462 0.217335 52 1 0 5.671992 0.873187 0.133679 53 1 0 4.862698 1.392534 -1.341506 54 6 0 3.986986 -1.248603 0.249434 55 1 0 3.197056 -1.996853 0.213538 56 6 0 5.278917 -1.746053 0.792869 57 1 0 5.141862 -2.227137 1.762528 58 1 0 6.036070 -0.971032 0.891066 59 17 0 5.974982 -3.018242 -0.286627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3554712 0.1068781 0.0879065 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9503637384 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000001 -0.000003 0.000195 Rot= 1.000000 0.000031 0.000017 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98395621 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19480567D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025844 -0.000117205 -0.000099270 2 6 -0.000046688 0.000032749 0.000073446 3 6 0.000029411 0.000045834 -0.000023116 4 6 0.000069272 0.000048479 0.000097788 5 6 -0.000024194 0.000018727 0.000036976 6 6 0.000023479 -0.000014333 -0.000011577 7 1 0.000014743 -0.000010229 -0.000016619 8 1 -0.000001643 -0.000027532 -0.000013238 9 1 -0.000054607 0.000007815 -0.000028584 10 1 0.000017924 -0.000028713 -0.000015288 11 1 0.000004663 -0.000001390 -0.000006382 12 1 0.000008032 0.000020790 0.000018124 13 6 -0.000092518 0.000074281 0.000025742 14 1 -0.000003767 0.000000638 -0.000036390 15 1 0.000078926 0.000013693 0.000006286 16 1 0.000030341 -0.000120234 -0.000028585 17 6 -0.000129919 0.000042148 -0.000144536 18 1 0.000017630 0.000025436 0.000015892 19 1 -0.000046011 0.000004568 -0.000015719 20 1 0.000121410 -0.000037530 0.000156042 21 6 -0.000120538 0.000053866 -0.000005313 22 1 0.000077675 0.000023424 0.000031869 23 1 0.000024185 -0.000024692 0.000001998 24 1 -0.000006554 -0.000027639 0.000018250 25 6 0.000193229 -0.000070815 -0.000011656 26 1 -0.000080063 0.000011408 -0.000084979 27 1 -0.000028735 0.000009326 0.000085870 28 6 -0.000022561 0.000039923 -0.000009821 29 1 0.000019067 -0.000006804 -0.000050350 30 1 -0.000010650 0.000023759 0.000011271 31 6 0.000032715 0.000039111 -0.000054425 32 1 -0.000023064 0.000046675 0.000111658 33 6 0.000040290 -0.000134681 -0.000057757 34 6 0.000050155 -0.000068289 -0.000080690 35 1 -0.000100482 0.000018797 0.000042077 36 1 0.000010218 -0.000021128 -0.000031196 37 1 0.000042498 0.000072220 0.000003726 38 6 -0.000048310 -0.000160955 0.000082898 39 1 0.000049775 0.000099134 -0.000172088 40 7 0.000172058 0.000004583 0.000078438 41 1 -0.000107945 -0.000000862 -0.000060844 42 1 0.000051502 -0.000048041 -0.000066858 43 1 -0.000123811 0.000053727 0.000070124 44 1 -0.000036896 0.000068328 0.000036945 45 1 -0.000034018 -0.000011326 0.000001619 46 6 -0.000020515 -0.000032332 0.000088043 47 1 0.000080666 0.000079081 -0.000000662 48 1 0.000014304 0.000002149 0.000055067 49 6 0.000003404 0.000484766 -0.000106589 50 6 -0.000455643 -0.000351214 0.000010014 51 1 -0.000274795 0.000552751 0.000318223 52 1 0.000597175 -0.000302498 0.000143535 53 1 -0.000012384 0.000077655 -0.000450189 54 6 -0.000016146 -0.000561153 0.000239855 55 1 -0.000031631 -0.000029536 -0.000022164 56 6 0.000236482 0.000116094 -0.000076211 57 1 -0.000022172 -0.000046642 -0.000173022 58 1 -0.000110711 -0.000220512 -0.000031569 59 17 -0.000050098 0.000264353 0.000123917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597175 RMS 0.000128595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt488 Step number 1 out of a maximum of 20 Point Number: 488 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13357 NET REACTION COORDINATE UP TO THIS POINT = 69.32828 # OF POINTS ALONG THE PATH = 488 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671558 0.005823 -0.350084 2 6 0 -2.421775 0.944359 -0.492498 3 6 0 -1.194803 0.540337 0.360747 4 6 0 -0.813533 -0.915247 0.057900 5 6 0 -2.009446 -1.849694 0.280132 6 6 0 -3.199934 -1.442980 -0.574299 7 1 0 -2.106598 0.786541 -1.535284 8 1 0 -0.503828 -0.999551 -0.990111 9 1 0 0.031301 -1.229349 0.676801 10 1 0 -1.692649 -2.864650 0.020016 11 1 0 -2.282482 -1.887927 1.339215 12 1 0 -2.926697 -1.558053 -1.632298 13 6 0 -4.670360 0.340746 -1.469990 14 1 0 -4.187265 0.364899 -2.452420 15 1 0 -5.443231 -0.431515 -1.499043 16 1 0 -5.175886 1.296598 -1.309740 17 6 0 -4.420789 0.132034 0.983192 18 1 0 -4.749316 1.157614 1.174637 19 1 0 -5.314772 -0.494015 0.936340 20 1 0 -3.843551 -0.200898 1.847091 21 6 0 -1.324217 0.756820 1.868424 22 1 0 -0.343114 0.758332 2.350393 23 1 0 -1.833427 1.683871 2.138930 24 1 0 -1.882254 -0.059651 2.323405 25 6 0 -2.741457 2.423209 -0.353525 26 1 0 -3.552140 2.727808 -1.018326 27 1 0 -3.047714 2.686350 0.663202 28 6 0 -1.497004 3.290222 -0.767559 29 1 0 -1.317928 3.121338 -1.832629 30 1 0 -1.701286 4.346675 -0.585710 31 6 0 0.104264 1.463772 -0.234966 32 1 0 0.026839 1.252090 -1.304737 33 6 0 -0.387252 2.785116 0.043971 34 6 0 0.073724 3.580896 1.189995 35 1 0 -0.712563 4.226698 1.586860 36 1 0 0.548529 2.997814 1.977410 37 1 0 0.844513 4.258452 0.783889 38 6 0 1.486183 1.071738 0.308930 39 1 0 1.400480 0.479525 1.223040 40 7 0 -6.427624 -3.150476 -0.142429 41 1 0 -7.087676 -3.020305 -0.902139 42 1 0 -6.089347 -4.104465 -0.213780 43 1 0 -6.962405 -3.097436 0.717919 44 1 0 -4.052527 -2.107985 -0.397316 45 1 0 2.037666 1.974177 0.588052 46 6 0 2.324050 0.288764 -0.715794 47 1 0 1.814349 -0.644076 -0.970182 48 1 0 2.394118 0.875182 -1.641260 49 6 0 3.716738 -0.017351 -0.212056 50 6 0 4.701303 1.113080 -0.294866 51 1 0 4.350936 1.994482 0.257330 52 1 0 5.684215 0.856484 0.100504 53 1 0 4.833291 1.423579 -1.337530 54 6 0 3.986672 -1.250696 0.247686 55 1 0 3.196434 -1.999014 0.211071 56 6 0 5.279169 -1.745700 0.791135 57 1 0 5.141618 -2.226658 1.761093 58 1 0 6.034774 -0.971881 0.887864 59 17 0 5.974957 -3.017734 -0.285301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3555274 0.1068771 0.0879076 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9890183571 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000037 0.000011 0.000017 Rot= 1.000000 -0.000021 -0.000008 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98395235 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19405273D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011482 0.000257448 0.000134653 2 6 0.000141756 -0.000172447 -0.000078559 3 6 -0.000045085 -0.000061871 0.000095149 4 6 -0.000163483 0.000036879 -0.000155849 5 6 0.000100326 0.000025093 -0.000075610 6 6 -0.000056710 0.000126166 -0.000007307 7 1 0.000014559 0.000059526 -0.000005061 8 1 -0.000013144 0.000047643 0.000041095 9 1 0.000187886 -0.000001591 0.000155390 10 1 -0.000020547 -0.000051091 0.000033145 11 1 -0.000028817 0.000006288 0.000192306 12 1 0.000006732 -0.000074086 -0.000056605 13 6 0.000154110 -0.000250694 0.000006397 14 1 0.000002439 -0.000018564 -0.000027644 15 1 0.000048399 0.000016263 -0.000038603 16 1 -0.000192066 0.000200762 0.000008255 17 6 0.000650206 -0.000017659 0.000440710 18 1 -0.000068506 0.000213817 -0.000044441 19 1 -0.000230626 -0.000233248 0.000050784 20 1 -0.000336545 0.000023736 -0.000511768 21 6 0.000198893 -0.000110486 0.000076704 22 1 -0.000104525 -0.000014135 -0.000072630 23 1 -0.000053743 0.000087813 -0.000010510 24 1 0.000048363 0.000006270 -0.000066336 25 6 -0.000627962 0.000284245 0.000050570 26 1 0.000334725 -0.000073556 0.000310361 27 1 0.000189530 -0.000113464 -0.000497317 28 6 0.000001097 -0.000112244 0.000104616 29 1 -0.000024230 0.000012441 0.000007750 30 1 -0.000016754 0.000016585 -0.000051781 31 6 -0.000118555 -0.000077951 0.000157791 32 1 -0.000029856 -0.000083901 -0.000255469 33 6 -0.000003465 0.000137257 -0.000184047 34 6 -0.000059445 0.000050059 0.000029837 35 1 -0.000074221 0.000039043 0.000084951 36 1 0.000058782 -0.000120457 0.000160575 37 1 0.000079118 0.000125544 -0.000108709 38 6 0.000096322 0.000367236 -0.000421966 39 1 -0.000092346 -0.000351854 0.000485236 40 7 -0.000323451 -0.000125128 -0.000129157 41 1 0.000319668 -0.000107257 0.000235805 42 1 -0.000086656 0.000252238 -0.000047232 43 1 0.000087012 -0.000002823 -0.000039321 44 1 -0.000034260 -0.000132787 -0.000011779 45 1 0.000074063 0.000046617 0.000035416 46 6 -0.000086963 0.000059062 0.000091121 47 1 0.000116113 -0.000026202 -0.000008088 48 1 0.000000390 0.000056587 -0.000032484 49 6 -0.000025168 -0.002108849 0.000159025 50 6 0.000231854 0.000825716 0.001373244 51 1 0.000399532 -0.000748807 -0.000691316 52 1 -0.000533712 0.000252134 -0.000539606 53 1 -0.000064430 -0.000187564 0.000248027 54 6 -0.000353242 0.001956735 -0.000532150 55 1 0.000185127 0.000163301 0.000012511 56 6 -0.000980362 -0.001044407 0.000289848 57 1 0.000081420 0.000209989 -0.000179971 58 1 0.000720566 0.000838951 0.000245926 59 17 0.000308405 -0.000378320 -0.000435877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108849 RMS 0.000348272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt489 Step number 1 out of a maximum of 20 Point Number: 489 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14685 NET REACTION COORDINATE UP TO THIS POINT = 69.47513 # OF POINTS ALONG THE PATH = 489 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671533 0.007049 -0.349881 2 6 0 -2.421277 0.944364 -0.493371 3 6 0 -1.195063 0.540432 0.360566 4 6 0 -0.813750 -0.915237 0.058825 5 6 0 -2.009769 -1.849216 0.282190 6 6 0 -3.200248 -1.442712 -0.572982 7 1 0 -2.105957 0.786636 -1.536139 8 1 0 -0.503737 -1.000076 -0.988916 9 1 0 0.031651 -1.227741 0.679250 10 1 0 -1.693899 -2.864908 0.023446 11 1 0 -2.282698 -1.886169 1.341900 12 1 0 -2.926500 -1.559244 -1.630952 13 6 0 -4.669937 0.340539 -1.470958 14 1 0 -4.185957 0.363160 -2.453183 15 1 0 -5.443104 -0.431340 -1.500066 16 1 0 -5.176493 1.297417 -1.313133 17 6 0 -4.420059 0.133721 0.983398 18 1 0 -4.750916 1.159627 1.173635 19 1 0 -5.313541 -0.494921 0.937191 20 1 0 -3.843379 -0.200109 1.845341 21 6 0 -1.323152 0.757127 1.868005 22 1 0 -0.341880 0.758657 2.348576 23 1 0 -1.832237 1.684413 2.138448 24 1 0 -1.880811 -0.059647 2.323006 25 6 0 -2.741484 2.423347 -0.354658 26 1 0 -3.551866 2.728447 -1.017816 27 1 0 -3.045956 2.686080 0.661500 28 6 0 -1.496948 3.290039 -0.768828 29 1 0 -1.318103 3.120648 -1.833661 30 1 0 -1.701559 4.346825 -0.588427 31 6 0 0.103738 1.463404 -0.235282 32 1 0 0.026496 1.250845 -1.305328 33 6 0 -0.387123 2.785944 0.042655 34 6 0 0.074257 3.582614 1.188367 35 1 0 -0.712129 4.227722 1.585915 36 1 0 0.549867 3.000201 1.976223 37 1 0 0.843881 4.261015 0.780913 38 6 0 1.485576 1.071751 0.309300 39 1 0 1.398986 0.478753 1.224478 40 7 0 -6.426406 -3.152654 -0.142390 41 1 0 -7.083834 -3.019941 -0.902909 42 1 0 -6.089945 -4.106860 -0.214316 43 1 0 -6.961479 -3.099424 0.717550 44 1 0 -4.052483 -2.108768 -0.395782 45 1 0 2.037498 1.974114 0.588072 46 6 0 2.323200 0.287372 -0.714524 47 1 0 1.814295 -0.645762 -0.967578 48 1 0 2.393564 0.872591 -1.640522 49 6 0 3.715662 -0.019851 -0.211330 50 6 0 4.699142 1.114056 -0.289465 51 1 0 4.363082 1.983466 0.286949 52 1 0 5.691319 0.848579 0.073087 53 1 0 4.807513 1.446449 -1.328353 54 6 0 3.986413 -1.249415 0.249111 55 1 0 3.196950 -1.998335 0.211469 56 6 0 5.278012 -1.747818 0.792645 57 1 0 5.139641 -2.230856 1.761394 58 1 0 6.035672 -0.972254 0.894905 59 17 0 5.975908 -3.017587 -0.288217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3554178 0.1068903 0.0879107 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9703993411 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000004 -0.000009 0.000090 Rot= 1.000000 0.000014 0.000006 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98396376 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19400853D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000231 -0.000271772 -0.000279009 2 6 -0.000168369 0.000048563 0.000018814 3 6 0.000186677 0.000035209 -0.000073086 4 6 0.000224914 -0.000063508 0.000247149 5 6 -0.000036214 0.000025007 0.000109683 6 6 -0.000058519 -0.000036978 0.000033832 7 1 -0.000011742 -0.000021665 0.000039907 8 1 0.000015501 -0.000038961 -0.000013346 9 1 -0.000231775 0.000022535 -0.000226112 10 1 0.000003668 0.000030208 0.000017133 11 1 0.000020757 0.000023926 -0.000153102 12 1 -0.000029400 0.000018662 0.000091779 13 6 -0.000048162 0.000336552 0.000029895 14 1 -0.000042041 -0.000002016 0.000078667 15 1 0.000065425 -0.000051621 0.000028142 16 1 0.000175884 -0.000336384 -0.000012862 17 6 -0.000713613 0.000087304 -0.000383744 18 1 0.000166100 -0.000332984 0.000035180 19 1 0.000201272 0.000269753 -0.000011252 20 1 0.000264556 0.000027844 0.000379513 21 6 -0.000287082 -0.000006442 0.000003819 22 1 0.000116952 -0.000003236 0.000088012 23 1 -0.000028314 -0.000003168 0.000041284 24 1 0.000050105 0.000095276 0.000010102 25 6 0.000283280 -0.000117923 0.000033886 26 1 -0.000159341 0.000038113 -0.000177824 27 1 -0.000072316 0.000041436 0.000190901 28 6 -0.000089276 0.000227024 -0.000023714 29 1 0.000026171 -0.000043073 -0.000125791 30 1 0.000014276 -0.000065903 0.000009892 31 6 -0.000083446 0.000234979 0.000035733 32 1 0.000021151 0.000023729 0.000004717 33 6 0.000121163 -0.000256394 0.000023450 34 6 0.000069696 -0.000129125 -0.000050191 35 1 -0.000159292 0.000094386 0.000038140 36 1 0.000025478 -0.000023893 -0.000059724 37 1 0.000024328 0.000031869 -0.000011796 38 6 0.000059407 -0.000210718 0.000209063 39 1 0.000031571 0.000223459 -0.000213691 40 7 0.000182613 -0.000018968 0.000256250 41 1 -0.000169390 0.000000530 -0.000152345 42 1 0.000045550 -0.000017084 -0.000075788 43 1 -0.000063003 0.000049935 -0.000006589 44 1 0.000061915 0.000155693 -0.000024822 45 1 0.000017860 -0.000020442 0.000034716 46 6 0.000029948 -0.000007127 0.000159350 47 1 -0.000177758 -0.000196225 -0.000098714 48 1 -0.000002155 0.000080885 -0.000104538 49 6 0.000269194 0.002110757 -0.000217341 50 6 -0.000136633 -0.000270658 -0.000385915 51 1 0.000039418 -0.000160827 0.000051782 52 1 -0.000148970 0.000056298 0.000081768 53 1 -0.000123441 -0.000210351 0.000329592 54 6 0.000191287 -0.001713776 0.000271491 55 1 0.000042402 0.000027213 0.000001272 56 6 0.000731101 0.000627268 0.000213668 57 1 -0.000024036 0.000024930 -0.000293108 58 1 -0.000640680 -0.000694646 -0.000142476 59 17 -0.000074421 0.000256526 0.000118302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110757 RMS 0.000272952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt490 Step number 1 out of a maximum of 20 Point Number: 490 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13394 NET REACTION COORDINATE UP TO THIS POINT = 69.60907 # OF POINTS ALONG THE PATH = 490 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671370 0.005783 -0.350552 2 6 0 -2.421708 0.944171 -0.493242 3 6 0 -1.194701 0.540939 0.361101 4 6 0 -0.813378 -0.914786 0.059917 5 6 0 -2.009605 -1.848492 0.283589 6 6 0 -3.199553 -1.443269 -0.572538 7 1 0 -2.106017 0.785747 -1.535730 8 1 0 -0.503460 -0.999922 -0.987815 9 1 0 0.031075 -1.228423 0.678827 10 1 0 -1.693304 -2.864667 0.026602 11 1 0 -2.283026 -1.883708 1.342998 12 1 0 -2.925595 -1.560442 -1.630175 13 6 0 -4.668982 0.339659 -1.471201 14 1 0 -4.185338 0.361624 -2.453310 15 1 0 -5.442195 -0.432396 -1.499555 16 1 0 -5.174026 1.295808 -1.312645 17 6 0 -4.420824 0.133490 0.982447 18 1 0 -4.748046 1.158924 1.172916 19 1 0 -5.314789 -0.491764 0.936857 20 1 0 -3.843185 -0.198440 1.846379 21 6 0 -1.324699 0.758906 1.868655 22 1 0 -0.343427 0.762247 2.350600 23 1 0 -1.835129 1.685900 2.137988 24 1 0 -1.881195 -0.057773 2.324654 25 6 0 -2.741708 2.423320 -0.355896 26 1 0 -3.551898 2.727512 -1.021092 27 1 0 -3.047576 2.687388 0.660125 28 6 0 -1.497133 3.289962 -0.770508 29 1 0 -1.317613 3.119411 -1.835467 30 1 0 -1.701734 4.346635 -0.590623 31 6 0 0.104042 1.464027 -0.234988 32 1 0 0.027712 1.250360 -1.305098 33 6 0 -0.387453 2.785688 0.042066 34 6 0 0.072891 3.583055 1.187644 35 1 0 -0.715211 4.227703 1.584569 36 1 0 0.549004 3.001294 1.975529 37 1 0 0.841603 4.262633 0.779770 38 6 0 1.485779 1.072441 0.310403 39 1 0 1.399246 0.481764 1.225828 40 7 0 -6.426048 -3.151743 -0.142113 41 1 0 -7.084599 -3.019249 -0.902364 42 1 0 -6.090623 -4.106478 -0.213845 43 1 0 -6.960993 -3.096940 0.717972 44 1 0 -4.051948 -2.108298 -0.395574 45 1 0 2.038034 1.974969 0.588067 46 6 0 2.322873 0.287345 -0.712980 47 1 0 1.813022 -0.646565 -0.966408 48 1 0 2.392954 0.872762 -1.639745 49 6 0 3.715938 -0.018057 -0.209657 50 6 0 4.698577 1.112578 -0.286850 51 1 0 4.380156 1.969086 0.321945 52 1 0 5.700118 0.833829 0.044824 53 1 0 4.779758 1.469875 -1.320597 54 6 0 3.986518 -1.252728 0.246882 55 1 0 3.197091 -2.001113 0.207729 56 6 0 5.278359 -1.748853 0.791229 57 1 0 5.139339 -2.231993 1.758909 58 1 0 6.033602 -0.975036 0.892486 59 17 0 5.976673 -3.017237 -0.289194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3554560 0.1068844 0.0879082 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0168111566 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000057 0.000011 0.000053 Rot= 1.000000 0.000007 -0.000003 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98395008 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19313977D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138199 0.000181053 0.000235788 2 6 0.000247001 -0.000102793 0.000014238 3 6 -0.000238762 0.000114021 0.000083938 4 6 -0.000377189 0.000040183 -0.000248335 5 6 0.000062335 -0.000121617 0.000004630 6 6 0.000059990 0.000068175 -0.000012929 7 1 0.000033640 0.000017525 -0.000018608 8 1 -0.000037751 -0.000014433 -0.000054981 9 1 0.000398836 -0.000046751 0.000339029 10 1 -0.000035491 0.000123340 0.000030200 11 1 -0.000021301 -0.000013034 -0.000019438 12 1 0.000038547 -0.000003807 -0.000028028 13 6 -0.000010872 -0.000465441 -0.000065234 14 1 0.000020527 0.000025266 -0.000081239 15 1 0.000051780 0.000066666 -0.000045441 16 1 -0.000256567 0.000312657 -0.000001135 17 6 0.001087546 -0.000134580 0.000398951 18 1 -0.000251276 0.000639254 0.000015135 19 1 -0.000484014 -0.000436431 0.000001867 20 1 -0.000339853 -0.000030721 -0.000467364 21 6 0.000333262 0.000131654 0.000036816 22 1 -0.000196726 0.000009224 -0.000103591 23 1 0.000012087 -0.000054910 -0.000029698 24 1 -0.000062239 -0.000065760 -0.000021384 25 6 -0.000272566 0.000117263 -0.000107399 26 1 0.000205940 -0.000074010 0.000227834 27 1 0.000048710 -0.000032134 -0.000178268 28 6 0.000143300 -0.000271834 -0.000050991 29 1 -0.000039743 0.000044196 0.000142979 30 1 0.000012350 0.000043584 0.000005392 31 6 0.000031607 -0.000261558 -0.000097014 32 1 -0.000035815 0.000066829 0.000142255 33 6 -0.000138858 0.000324067 -0.000101985 34 6 -0.000237745 0.000267596 -0.000021241 35 1 0.000230335 -0.000188573 -0.000060709 36 1 0.000039116 -0.000004129 0.000015808 37 1 -0.000074102 -0.000065590 0.000064189 38 6 -0.000044260 0.000346489 -0.000314643 39 1 -0.000055816 -0.000246185 0.000308210 40 7 -0.000187741 0.000012062 -0.000047712 41 1 0.000135178 -0.000044889 0.000111813 42 1 -0.000013535 0.000086594 0.000006944 43 1 0.000059646 -0.000037387 -0.000052455 44 1 -0.000132819 -0.000163788 0.000065267 45 1 0.000007646 0.000032069 -0.000021267 46 6 -0.000131500 -0.000139284 -0.000242723 47 1 0.000308733 0.000425467 0.000168525 48 1 -0.000053173 -0.000170469 0.000260067 49 6 -0.000473621 -0.003009929 0.000297758 50 6 0.001288530 0.001337379 0.000685086 51 1 0.000528199 -0.000917482 -0.000795875 52 1 -0.001286183 0.000603958 -0.000499223 53 1 0.000096408 -0.000252637 0.000875908 54 6 -0.000166232 0.002198974 -0.000540116 55 1 -0.000030604 -0.000044149 -0.000037344 56 6 -0.000800806 -0.000678917 -0.000454383 57 1 0.000002386 -0.000146747 0.000269720 58 1 0.000662494 0.000815699 0.000188698 59 17 0.000202832 -0.000211277 -0.000176292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009929 RMS 0.000423860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt491 Step number 1 out of a maximum of 20 Point Number: 491 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13755 NET REACTION COORDINATE UP TO THIS POINT = 69.74662 # OF POINTS ALONG THE PATH = 491 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.670601 0.006337 -0.350714 2 6 0 -2.420947 0.944267 -0.494002 3 6 0 -1.195518 0.541860 0.361384 4 6 0 -0.813478 -0.914362 0.062147 5 6 0 -2.009361 -1.848217 0.285954 6 6 0 -3.199027 -1.443517 -0.571041 7 1 0 -2.104446 0.785357 -1.536215 8 1 0 -0.502857 -1.001313 -0.985377 9 1 0 0.031884 -1.225247 0.683924 10 1 0 -1.692864 -2.864064 0.029706 11 1 0 -2.283695 -1.883138 1.344994 12 1 0 -2.923976 -1.561669 -1.628292 13 6 0 -4.668806 0.337201 -1.473089 14 1 0 -4.184439 0.357941 -2.455096 15 1 0 -5.441754 -0.434895 -1.501199 16 1 0 -5.175546 1.294468 -1.317672 17 6 0 -4.420098 0.135481 0.981898 18 1 0 -4.751015 1.162061 1.170420 19 1 0 -5.314072 -0.493260 0.936220 20 1 0 -3.844137 -0.197170 1.844584 21 6 0 -1.326037 0.760792 1.868641 22 1 0 -0.345343 0.765565 2.350870 23 1 0 -1.837619 1.687049 2.137439 24 1 0 -1.882261 -0.056489 2.324226 25 6 0 -2.741721 2.423277 -0.357275 26 1 0 -3.552006 2.726677 -1.021498 27 1 0 -3.047129 2.687649 0.658393 28 6 0 -1.497264 3.289475 -0.772242 29 1 0 -1.317952 3.118057 -1.836765 30 1 0 -1.701918 4.346560 -0.594014 31 6 0 0.103338 1.464224 -0.234848 32 1 0 0.026028 1.251224 -1.304297 33 6 0 -0.388074 2.786627 0.040995 34 6 0 0.071544 3.584500 1.186273 35 1 0 -0.716214 4.227898 1.583157 36 1 0 0.547974 3.003202 1.973871 37 1 0 0.839747 4.264421 0.779066 38 6 0 1.485070 1.073651 0.310820 39 1 0 1.397912 0.483238 1.227484 40 7 0 -6.426261 -3.151889 -0.141385 41 1 0 -7.084235 -3.018689 -0.901636 42 1 0 -6.091630 -4.106794 -0.213027 43 1 0 -6.961065 -3.096439 0.718742 44 1 0 -4.051814 -2.108788 -0.393272 45 1 0 2.036937 1.976557 0.587464 46 6 0 2.322556 0.286498 -0.711004 47 1 0 1.813764 -0.646515 -0.961828 48 1 0 2.392211 0.869913 -1.637501 49 6 0 3.714912 -0.021838 -0.208800 50 6 0 4.698626 1.113566 -0.279145 51 1 0 4.392838 1.958786 0.348027 52 1 0 5.705202 0.828482 0.026256 53 1 0 4.761386 1.486700 -1.307416 54 6 0 3.986657 -1.252879 0.246538 55 1 0 3.198442 -2.003231 0.204610 56 6 0 5.278101 -1.751534 0.789527 57 1 0 5.138121 -2.239330 1.756020 58 1 0 6.034798 -0.975776 0.896802 59 17 0 5.978489 -3.017163 -0.292338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3554056 0.1068699 0.0878941 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0103627041 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000073 -0.000017 0.000136 Rot= 1.000000 0.000020 0.000012 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98395497 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19286275D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252626 -0.000088277 -0.000231630 2 6 -0.000180328 -0.000037474 -0.000095743 3 6 0.000150675 -0.000019425 0.000081103 4 6 0.000370228 -0.000008353 0.000315590 5 6 -0.000058010 0.000113036 0.000066632 6 6 -0.000062241 -0.000023595 0.000144545 7 1 -0.000026695 0.000012612 0.000003869 8 1 0.000028380 0.000045636 0.000075636 9 1 -0.000385846 0.000028550 -0.000334964 10 1 0.000034683 -0.000128964 -0.000039514 11 1 -0.000000565 0.000004681 0.000087553 12 1 -0.000059907 -0.000011227 -0.000032869 13 6 0.000051621 0.000462756 0.000083163 14 1 0.000001263 -0.000002724 0.000043966 15 1 0.000065572 -0.000062964 0.000070316 16 1 0.000183889 -0.000390207 -0.000001153 17 6 -0.001076831 0.000064367 -0.000450009 18 1 0.000239088 -0.000554455 -0.000021665 19 1 0.000427641 0.000437902 -0.000003979 20 1 0.000304593 0.000012255 0.000466105 21 6 0.000020941 -0.000060213 -0.000035089 22 1 0.000018671 -0.000038403 -0.000003168 23 1 -0.000056895 0.000075377 -0.000016633 24 1 0.000031289 0.000023592 0.000024854 25 6 0.000098268 -0.000086977 0.000022060 26 1 -0.000109255 0.000068256 -0.000134815 27 1 -0.000018417 -0.000012487 0.000065459 28 6 -0.000064945 0.000168880 -0.000092556 29 1 0.000045574 -0.000018430 -0.000058887 30 1 -0.000002251 -0.000032964 0.000040282 31 6 -0.000019023 0.000168909 0.000220575 32 1 0.000096224 -0.000154216 -0.000295953 33 6 0.000023983 -0.000084742 -0.000002647 34 6 0.000077430 -0.000083757 -0.000192353 35 1 -0.000272153 0.000213231 0.000137119 36 1 0.000123884 -0.000136100 0.000176593 37 1 0.000075230 0.000081074 -0.000061172 38 6 0.000063509 -0.000227368 0.000241500 39 1 0.000039617 0.000158801 -0.000130714 40 7 -0.000036413 0.000059518 0.000145808 41 1 -0.000031027 -0.000011655 -0.000048814 42 1 0.000015984 0.000006420 0.000001655 43 1 0.000047998 -0.000037470 -0.000075710 44 1 0.000137476 0.000100363 -0.000068456 45 1 0.000083222 0.000062369 0.000007297 46 6 0.000062856 0.000089462 0.000516318 47 1 -0.000468607 -0.000528406 -0.000201817 48 1 0.000093248 0.000213130 -0.000437843 49 6 0.000502259 0.002647229 0.000099755 50 6 -0.000220186 -0.000926549 -0.000556671 51 1 -0.000001894 -0.000218532 0.000025753 52 1 -0.000547149 0.000233504 0.000085754 53 1 0.000190811 0.000146411 0.000252227 54 6 0.000007260 -0.001991580 0.000109498 55 1 0.000142199 0.000149766 0.000005630 56 6 0.000618891 0.000460270 0.000774722 57 1 -0.000007832 0.000342623 -0.000335485 58 1 -0.000652824 -0.000622750 -0.000114949 59 17 0.000137466 -0.000050717 -0.000316078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647229 RMS 0.000343991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt492 Step number 1 out of a maximum of 20 Point Number: 492 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13019 NET REACTION COORDINATE UP TO THIS POINT = 69.87681 # OF POINTS ALONG THE PATH = 492 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671208 0.005356 -0.351422 2 6 0 -2.421371 0.943508 -0.494662 3 6 0 -1.195287 0.542068 0.361942 4 6 0 -0.813183 -0.913982 0.063964 5 6 0 -2.009692 -1.847174 0.289271 6 6 0 -3.198707 -1.444240 -0.569417 7 1 0 -2.104371 0.783934 -1.536674 8 1 0 -0.502346 -1.001387 -0.983188 9 1 0 0.030562 -1.225896 0.684738 10 1 0 -1.693127 -2.864477 0.036757 11 1 0 -2.284142 -1.878318 1.348914 12 1 0 -2.923237 -1.564433 -1.626463 13 6 0 -4.667492 0.336133 -1.474126 14 1 0 -4.182420 0.355100 -2.455725 15 1 0 -5.440368 -0.436609 -1.501219 16 1 0 -5.173084 1.292599 -1.319295 17 6 0 -4.422075 0.135971 0.980515 18 1 0 -4.749505 1.162150 1.167692 19 1 0 -5.316143 -0.489033 0.935558 20 1 0 -3.845247 -0.193591 1.846025 21 6 0 -1.326526 0.762473 1.868719 22 1 0 -0.346164 0.769856 2.351413 23 1 0 -1.840423 1.688576 2.135203 24 1 0 -1.881346 -0.054830 2.325517 25 6 0 -2.742022 2.422789 -0.359562 26 1 0 -3.551683 2.726033 -1.025394 27 1 0 -3.048222 2.688066 0.655645 28 6 0 -1.497191 3.289137 -0.774615 29 1 0 -1.316705 3.116520 -1.839059 30 1 0 -1.702334 4.346189 -0.597322 31 6 0 0.103859 1.464606 -0.234066 32 1 0 0.028950 1.248602 -1.304323 33 6 0 -0.388198 2.787073 0.039914 34 6 0 0.070307 3.586703 1.184919 35 1 0 -0.718921 4.232164 1.579240 36 1 0 0.545053 3.006392 1.975598 37 1 0 0.839655 4.265673 0.776904 38 6 0 1.485109 1.074079 0.313183 39 1 0 1.397160 0.485162 1.230033 40 7 0 -6.425893 -3.151046 -0.141117 41 1 0 -7.084022 -3.018291 -0.901258 42 1 0 -6.091616 -4.106036 -0.211921 43 1 0 -6.960533 -3.094704 0.718830 44 1 0 -4.051115 -2.109281 -0.392054 45 1 0 2.037096 1.977346 0.589536 46 6 0 2.322079 0.286435 -0.708059 47 1 0 1.811233 -0.647378 -0.960829 48 1 0 2.393282 0.870790 -1.635689 49 6 0 3.715281 -0.019577 -0.205336 50 6 0 4.696513 1.112676 -0.274321 51 1 0 4.402640 1.947211 0.375590 52 1 0 5.707821 0.821342 0.010298 53 1 0 4.742932 1.505978 -1.297469 54 6 0 3.986951 -1.256584 0.243737 55 1 0 3.198947 -2.005769 0.198650 56 6 0 5.277724 -1.754169 0.789911 57 1 0 5.135873 -2.242230 1.754116 58 1 0 6.032018 -0.979670 0.898580 59 17 0 5.980435 -3.017022 -0.295924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3553612 0.1068545 0.0878817 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9061623600 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000078 0.000041 0.000129 Rot= 1.000000 0.000028 0.000010 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98394706 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19289315D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252596 0.000034255 0.000204487 2 6 0.000192833 -0.000008676 0.000071882 3 6 -0.000103050 0.000134063 -0.000095986 4 6 -0.000452063 -0.000034820 -0.000125679 5 6 0.000053930 -0.000068675 0.000201429 6 6 0.000073850 -0.000066831 -0.000038225 7 1 -0.000005382 -0.000025843 0.000057995 8 1 -0.000026586 -0.000042619 -0.000110397 9 1 0.000413377 -0.000066127 0.000294383 10 1 -0.000073117 0.000195025 -0.000021702 11 1 0.000003384 -0.000043661 -0.000254457 12 1 0.000011438 0.000062943 0.000044190 13 6 -0.000039838 -0.000617700 -0.000156922 14 1 -0.000024425 0.000041794 -0.000016135 15 1 0.000124135 0.000190114 -0.000049926 16 1 -0.000244660 0.000310439 0.000024500 17 6 0.001116151 0.000081816 0.000417771 18 1 -0.000222940 0.000519900 0.000038094 19 1 -0.000499168 -0.000495177 -0.000005194 20 1 -0.000377242 -0.000012814 -0.000524843 21 6 -0.000159028 0.000328877 -0.000007725 22 1 0.000049743 -0.000007333 0.000016323 23 1 0.000109248 -0.000136755 0.000021797 24 1 -0.000060946 -0.000074869 0.000054716 25 6 0.000008807 0.000035115 -0.000212515 26 1 0.000080919 -0.000042257 0.000102725 27 1 -0.000028608 0.000027665 0.000035169 28 6 0.000067579 -0.000171811 -0.000143648 29 1 -0.000032550 0.000031930 0.000131439 30 1 0.000002354 0.000014320 0.000027979 31 6 -0.000044326 -0.000174948 -0.000435544 32 1 -0.000033893 0.000193917 0.000441688 33 6 -0.000049276 0.000050828 0.000041920 34 6 -0.000225096 0.000192846 0.000216099 35 1 0.000401009 -0.000314957 -0.000145116 36 1 -0.000117064 0.000205065 -0.000347379 37 1 -0.000113262 -0.000120858 0.000123122 38 6 -0.000094521 0.000327451 -0.000005497 39 1 0.000026368 -0.000122627 0.000151149 40 7 0.000005548 0.000124048 0.000047083 41 1 -0.000037726 -0.000016224 -0.000094768 42 1 0.000045938 -0.000069620 -0.000016194 43 1 -0.000024545 -0.000024208 0.000083287 44 1 -0.000113542 -0.000105266 0.000078248 45 1 0.000010964 -0.000061395 -0.000070063 46 6 -0.000046702 -0.000121461 -0.000510573 47 1 0.000395447 0.000547352 0.000250305 48 1 -0.000127358 -0.000261632 0.000348635 49 6 -0.000670331 -0.003029714 0.000280120 50 6 0.000915642 0.001583129 -0.000027008 51 1 0.000349536 -0.000775208 -0.000765665 52 1 -0.000684132 0.000298879 -0.000098425 53 1 0.000148524 -0.000261453 0.001172022 54 6 0.000052921 0.002040572 -0.000280008 55 1 -0.000161817 -0.000141153 -0.000038658 56 6 -0.000540466 -0.000361230 -0.001101816 57 1 -0.000050659 -0.000347352 0.000535857 58 1 0.000464546 0.000570766 0.000064498 59 17 0.000107531 0.000082163 0.000121160 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029714 RMS 0.000412508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt493 Step number 1 out of a maximum of 20 Point Number: 493 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13322 NET REACTION COORDINATE UP TO THIS POINT = 70.01003 # OF POINTS ALONG THE PATH = 493 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.669991 0.005157 -0.351360 2 6 0 -2.420423 0.943264 -0.495035 3 6 0 -1.195574 0.543007 0.362931 4 6 0 -0.813069 -0.913622 0.066932 5 6 0 -2.009200 -1.846634 0.292597 6 6 0 -3.197747 -1.445024 -0.567378 7 1 0 -2.102628 0.782036 -1.536414 8 1 0 -0.501871 -1.002587 -0.980180 9 1 0 0.031892 -1.223481 0.689251 10 1 0 -1.692567 -2.863755 0.041563 11 1 0 -2.285011 -1.876653 1.351419 12 1 0 -2.921269 -1.565942 -1.623909 13 6 0 -4.666063 0.333088 -1.475953 14 1 0 -4.180067 0.350913 -2.457234 15 1 0 -5.438387 -0.439292 -1.503102 16 1 0 -5.173252 1.290355 -1.323924 17 6 0 -4.421793 0.138107 0.979709 18 1 0 -4.751548 1.165116 1.164812 19 1 0 -5.316222 -0.489351 0.934229 20 1 0 -3.847564 -0.191990 1.844634 21 6 0 -1.328806 0.765381 1.869498 22 1 0 -0.349018 0.774694 2.353778 23 1 0 -1.843928 1.690765 2.134762 24 1 0 -1.883240 -0.051970 2.326886 25 6 0 -2.741940 2.422559 -0.362163 26 1 0 -3.551214 2.724187 -1.028951 27 1 0 -3.049402 2.689262 0.652493 28 6 0 -1.496938 3.288236 -0.777084 29 1 0 -1.315579 3.114234 -1.841068 30 1 0 -1.702310 4.345581 -0.601594 31 6 0 0.103701 1.465010 -0.233392 32 1 0 0.028288 1.249488 -1.302459 33 6 0 -0.388792 2.787272 0.039234 34 6 0 0.068339 3.588080 1.183625 35 1 0 -0.720145 4.233553 1.576212 36 1 0 0.542107 3.008715 1.973873 37 1 0 0.838544 4.265958 0.776383 38 6 0 1.484803 1.075557 0.314724 39 1 0 1.396674 0.486680 1.232157 40 7 0 -6.425491 -3.150340 -0.140913 41 1 0 -7.084046 -3.017535 -0.900895 42 1 0 -6.091613 -4.105647 -0.211723 43 1 0 -6.959606 -3.093077 0.719616 44 1 0 -4.050450 -2.110097 -0.389278 45 1 0 2.036903 1.978525 0.590645 46 6 0 2.321475 0.286706 -0.706667 47 1 0 1.810851 -0.645597 -0.957711 48 1 0 2.391814 0.870222 -1.633268 49 6 0 3.713379 -0.023242 -0.204749 50 6 0 4.696732 1.113084 -0.265461 51 1 0 4.409966 1.939179 0.394955 52 1 0 5.708750 0.817216 0.008059 53 1 0 4.734874 1.516465 -1.282743 54 6 0 3.986013 -1.257932 0.241208 55 1 0 3.199268 -2.009346 0.191388 56 6 0 5.276332 -1.757172 0.785617 57 1 0 5.132321 -2.250330 1.748752 58 1 0 6.030928 -0.981221 0.900056 59 17 0 5.982196 -3.016411 -0.298889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3553678 0.1068570 0.0878826 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.0408250024 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000080 -0.000018 0.000155 Rot= 1.000000 0.000023 0.000020 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98396064 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19247153D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139648 -0.000003185 -0.000096230 2 6 -0.000072298 -0.000062945 0.000007957 3 6 -0.000047319 0.000094898 0.000049058 4 6 0.000278713 0.000010418 0.000262223 5 6 -0.000078393 0.000075656 0.000079698 6 6 0.000011733 -0.000011569 0.000189060 7 1 0.000010097 0.000020569 -0.000033432 8 1 -0.000008309 0.000019243 0.000020717 9 1 -0.000248543 0.000017958 -0.000180208 10 1 0.000037302 -0.000101676 -0.000084586 11 1 -0.000006555 -0.000041223 0.000073107 12 1 -0.000028562 -0.000001609 -0.000048126 13 6 0.000107109 0.000372043 -0.000054712 14 1 -0.000013071 0.000035654 0.000051457 15 1 -0.000095639 -0.000167670 0.000040931 16 1 0.000115888 -0.000238653 0.000003189 17 6 -0.000715244 -0.000030399 -0.000447815 18 1 0.000091806 -0.000225141 0.000008837 19 1 0.000274351 0.000261343 -0.000006893 20 1 0.000295392 -0.000060822 0.000399144 21 6 0.000087095 0.000054959 0.000023100 22 1 -0.000026060 -0.000049198 -0.000082759 23 1 -0.000003361 0.000069708 -0.000020842 24 1 -0.000015104 -0.000060249 0.000006431 25 6 0.000006688 -0.000029516 -0.000049865 26 1 0.000032502 0.000008395 0.000018399 27 1 0.000026773 -0.000031956 -0.000068081 28 6 0.000014475 -0.000031346 -0.000135410 29 1 -0.000000556 0.000024418 0.000081417 30 1 0.000017485 -0.000002562 0.000042884 31 6 0.000030721 -0.000009721 0.000322517 32 1 0.000043286 -0.000115519 -0.000302554 33 6 -0.000149612 0.000259049 -0.000051106 34 6 -0.000032568 0.000076929 -0.000414714 35 1 -0.000146986 0.000111398 0.000126102 36 1 0.000199410 -0.000228971 0.000331320 37 1 0.000007134 0.000033350 -0.000027141 38 6 0.000006115 -0.000245180 0.000067884 39 1 0.000043447 0.000059983 -0.000093728 40 7 -0.000118757 0.000054003 0.000095997 41 1 0.000040712 -0.000028099 0.000029862 42 1 -0.000025307 0.000065485 0.000033955 43 1 0.000092192 -0.000080785 -0.000134895 44 1 0.000067027 0.000062415 -0.000026083 45 1 0.000071265 0.000110358 -0.000058760 46 6 0.000027888 0.000120703 0.000508717 47 1 -0.000329797 -0.000382176 -0.000114801 48 1 0.000085564 0.000154352 -0.000359072 49 6 0.000480339 0.002056782 0.000017793 50 6 -0.000549555 -0.000986147 -0.000060964 51 1 -0.000246183 -0.000041938 0.000055602 52 1 -0.000099647 0.000078202 -0.000010678 53 1 0.000362091 0.000252457 -0.000039582 54 6 -0.000152688 -0.001446780 -0.000053478 55 1 0.000150137 0.000181422 0.000057222 56 6 0.000264034 0.000121709 0.000845975 57 1 0.000084839 0.000407243 -0.000228701 58 1 -0.000382764 -0.000327939 -0.000044498 59 17 0.000268914 -0.000228131 -0.000520846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056782 RMS 0.000274850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt494 Step number 1 out of a maximum of 20 Point Number: 494 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12938 NET REACTION COORDINATE UP TO THIS POINT = 70.13941 # OF POINTS ALONG THE PATH = 494 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.670028 0.004433 -0.352284 2 6 0 -2.420500 0.942700 -0.495499 3 6 0 -1.196156 0.543905 0.364253 4 6 0 -0.812822 -0.913115 0.070904 5 6 0 -2.009156 -1.846353 0.295692 6 6 0 -3.196844 -1.445662 -0.565772 7 1 0 -2.101297 0.780307 -1.536472 8 1 0 -0.500119 -1.003757 -0.975625 9 1 0 0.030371 -1.222609 0.694762 10 1 0 -1.691308 -2.863348 0.045079 11 1 0 -2.286050 -1.876328 1.354233 12 1 0 -2.919359 -1.567933 -1.622044 13 6 0 -4.664920 0.331123 -1.478056 14 1 0 -4.178069 0.347675 -2.458925 15 1 0 -5.437104 -0.442386 -1.504303 16 1 0 -5.171829 1.287972 -1.327103 17 6 0 -4.423885 0.138433 0.977807 18 1 0 -4.753687 1.165228 1.161154 19 1 0 -5.317527 -0.488687 0.932426 20 1 0 -3.849339 -0.188746 1.845040 21 6 0 -1.330326 0.768563 1.870295 22 1 0 -0.350864 0.777941 2.354791 23 1 0 -1.845326 1.694986 2.133264 24 1 0 -1.885691 -0.047849 2.328517 25 6 0 -2.742101 2.422133 -0.364555 26 1 0 -3.551004 2.723089 -1.031927 27 1 0 -3.049761 2.689463 0.649487 28 6 0 -1.496931 3.287935 -0.779337 29 1 0 -1.314616 3.113391 -1.843072 30 1 0 -1.702379 4.345264 -0.604308 31 6 0 0.103305 1.465135 -0.232753 32 1 0 0.028969 1.247685 -1.302165 33 6 0 -0.389222 2.787983 0.037942 34 6 0 0.067523 3.589918 1.181674 35 1 0 -0.720737 4.238998 1.570966 36 1 0 0.537848 3.010809 1.975657 37 1 0 0.841149 4.264588 0.774811 38 6 0 1.484157 1.076083 0.315882 39 1 0 1.395801 0.487070 1.232968 40 7 0 -6.425853 -3.148953 -0.139467 41 1 0 -7.085469 -3.018260 -0.898597 42 1 0 -6.089717 -4.103346 -0.209288 43 1 0 -6.959411 -3.092731 0.721221 44 1 0 -4.049796 -2.110143 -0.388000 45 1 0 2.035246 1.979831 0.592364 46 6 0 2.321740 0.287986 -0.704654 47 1 0 1.809846 -0.644101 -0.958667 48 1 0 2.394667 0.873333 -1.631153 49 6 0 3.713437 -0.022126 -0.201049 50 6 0 4.695215 1.112050 -0.257752 51 1 0 4.398735 1.941256 0.394239 52 1 0 5.702988 0.821554 0.031700 53 1 0 4.749175 1.511997 -1.276076 54 6 0 3.985144 -1.261477 0.238882 55 1 0 3.198537 -2.011630 0.184957 56 6 0 5.274823 -1.761324 0.785825 57 1 0 5.129546 -2.255815 1.746232 58 1 0 6.027603 -0.985273 0.903175 59 17 0 5.985433 -3.016209 -0.303912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3553009 0.1068287 0.0878618 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8906090185 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000079 0.000018 0.000187 Rot= 1.000000 0.000044 0.000024 0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98397853 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19285199D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042962 0.000059593 0.000136135 2 6 0.000092299 -0.000067873 -0.000065863 3 6 -0.000013925 0.000007481 -0.000080327 4 6 -0.000151964 0.000036002 0.000026966 5 6 -0.000008359 0.000066018 0.000069741 6 6 0.000031443 -0.000011294 -0.000046533 7 1 -0.000047295 0.000026736 0.000076860 8 1 -0.000002228 0.000052403 0.000030286 9 1 0.000080504 -0.000007929 0.000021028 10 1 -0.000041043 -0.000041883 -0.000046735 11 1 -0.000004087 -0.000016645 0.000078109 12 1 -0.000039000 0.000017082 0.000035293 13 6 0.000016407 -0.000379538 -0.000074603 14 1 -0.000037170 0.000038812 0.000043230 15 1 0.000155468 0.000205064 -0.000024502 16 1 -0.000115956 0.000087835 0.000009929 17 6 0.000348829 0.000042886 0.000088080 18 1 -0.000053880 0.000104552 0.000000415 19 1 -0.000086876 -0.000115363 -0.000003207 20 1 -0.000136102 -0.000010314 -0.000212650 21 6 -0.000170614 0.000148536 -0.000028651 22 1 0.000065671 -0.000023080 0.000014496 23 1 0.000101037 -0.000099089 0.000014997 24 1 0.000019336 -0.000004121 -0.000018253 25 6 0.000122950 -0.000080929 -0.000175178 26 1 -0.000010243 0.000031946 -0.000025494 27 1 -0.000077012 0.000053019 0.000135695 28 6 0.000007564 -0.000076378 -0.000156147 29 1 -0.000029567 0.000018976 0.000078617 30 1 -0.000037745 0.000041476 0.000006765 31 6 -0.000033290 -0.000079261 -0.000133231 32 1 -0.000026514 0.000035815 0.000094791 33 6 -0.000030841 0.000017361 -0.000007392 34 6 -0.000069469 0.000203930 0.000211885 35 1 0.000266549 -0.000194583 -0.000045738 36 1 -0.000079061 0.000107803 -0.000242837 37 1 -0.000116045 -0.000068239 0.000053968 38 6 -0.000002120 0.000104841 0.000247384 39 1 0.000028259 0.000011632 0.000041120 40 7 0.000000411 0.000143416 0.000195247 41 1 -0.000043827 -0.000045658 -0.000157042 42 1 0.000029287 -0.000082538 -0.000074564 43 1 0.000000044 -0.000005480 0.000060167 44 1 0.000002059 -0.000077046 0.000012630 45 1 0.000034321 -0.000082737 -0.000071702 46 6 0.000052866 0.000094791 -0.000325294 47 1 0.000147203 0.000174585 0.000103144 48 1 -0.000042616 -0.000177390 0.000145860 49 6 -0.000252832 -0.001457401 0.000052295 50 6 -0.000210617 0.000534755 0.000023200 51 1 -0.000249546 0.000176560 0.000051842 52 1 0.000677659 -0.000359523 0.000225636 53 1 -0.000002309 -0.000039220 0.000040292 54 6 0.000230933 0.001056313 -0.000166445 55 1 -0.000163030 -0.000114875 0.000021374 56 6 -0.000096751 0.000126704 -0.000888671 57 1 -0.000026056 -0.000334069 0.000559868 58 1 0.000042843 0.000059526 0.000001992 59 17 -0.000002989 0.000166007 0.000061722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457401 RMS 0.000203624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt495 Step number 1 out of a maximum of 20 Point Number: 495 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13923 NET REACTION COORDINATE UP TO THIS POINT = 70.27865 # OF POINTS ALONG THE PATH = 495 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.670255 0.004384 -0.352020 2 6 0 -2.420448 0.942448 -0.495495 3 6 0 -1.196199 0.543799 0.364436 4 6 0 -0.813228 -0.913143 0.071423 5 6 0 -2.009439 -1.846432 0.296143 6 6 0 -3.197170 -1.445795 -0.565702 7 1 0 -2.101830 0.779812 -1.536310 8 1 0 -0.499795 -1.002943 -0.974693 9 1 0 0.030394 -1.222521 0.695414 10 1 0 -1.692016 -2.863619 0.044960 11 1 0 -2.286007 -1.876657 1.355149 12 1 0 -2.919546 -1.567530 -1.621905 13 6 0 -4.664509 0.331025 -1.478053 14 1 0 -4.177693 0.348619 -2.458939 15 1 0 -5.436603 -0.440988 -1.505427 16 1 0 -5.172228 1.288277 -1.326957 17 6 0 -4.424057 0.138508 0.977701 18 1 0 -4.755131 1.165057 1.161070 19 1 0 -5.317454 -0.490020 0.931627 20 1 0 -3.850867 -0.189638 1.844048 21 6 0 -1.330110 0.768818 1.870364 22 1 0 -0.350303 0.775353 2.354860 23 1 0 -1.842112 1.696383 2.133981 24 1 0 -1.887388 -0.046107 2.328759 25 6 0 -2.742217 2.421867 -0.365089 26 1 0 -3.550808 2.722983 -1.033128 27 1 0 -3.050857 2.689603 0.649087 28 6 0 -1.496794 3.287612 -0.779532 29 1 0 -1.314280 3.113382 -1.843328 30 1 0 -1.702609 4.344899 -0.604145 31 6 0 0.103642 1.465080 -0.232594 32 1 0 0.028933 1.247442 -1.301536 33 6 0 -0.389024 2.787627 0.037998 34 6 0 0.067983 3.590406 1.181500 35 1 0 -0.718149 4.240683 1.570166 36 1 0 0.537105 3.011237 1.974336 37 1 0 0.843033 4.262967 0.774357 38 6 0 1.484503 1.075736 0.316717 39 1 0 1.395828 0.484801 1.232746 40 7 0 -6.425850 -3.148948 -0.139075 41 1 0 -7.087245 -3.020039 -0.897377 42 1 0 -6.087208 -4.102737 -0.209508 43 1 0 -6.958700 -3.094116 0.722477 44 1 0 -4.049824 -2.111064 -0.388674 45 1 0 2.035939 1.978175 0.595127 46 6 0 2.322329 0.289205 -0.705897 47 1 0 1.810607 -0.641495 -0.961764 48 1 0 2.395974 0.875868 -1.630486 49 6 0 3.712682 -0.024433 -0.202163 50 6 0 4.695734 1.112625 -0.255655 51 1 0 4.375913 1.956660 0.366674 52 1 0 5.694446 0.830460 0.075831 53 1 0 4.781352 1.487454 -1.280892 54 6 0 3.984994 -1.260511 0.238907 55 1 0 3.198402 -2.011773 0.183923 56 6 0 5.274355 -1.761951 0.783805 57 1 0 5.128141 -2.260006 1.745033 58 1 0 6.028472 -0.986250 0.903149 59 17 0 5.985154 -3.015517 -0.304087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3553149 0.1068330 0.0878651 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.9176836488 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000032 -0.000040 0.000052 Rot= 1.000000 0.000014 0.000013 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98397952 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19344874D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076032 -0.000000364 -0.000001948 2 6 -0.000038517 -0.000011959 0.000084046 3 6 -0.000125838 0.000111547 0.000000016 4 6 0.000184153 -0.000008467 0.000243412 5 6 -0.000096750 -0.000069561 0.000082831 6 6 0.000066673 -0.000026041 0.000135671 7 1 0.000064346 -0.000006447 -0.000064554 8 1 -0.000023304 -0.000072559 -0.000142118 9 1 -0.000125215 0.000031531 -0.000090641 10 1 -0.000010663 0.000078436 0.000023823 11 1 0.000008538 -0.000003853 -0.000179991 12 1 0.000029494 -0.000004613 0.000001030 13 6 0.000054348 0.000669099 -0.000124454 14 1 0.000011203 0.000014372 0.000072848 15 1 -0.000276670 -0.000388864 0.000013937 16 1 0.000151815 -0.000274379 -0.000032952 17 6 -0.000543288 -0.000128777 -0.000410884 18 1 0.000031962 -0.000015438 0.000009875 19 1 0.000154187 0.000189826 -0.000002981 20 1 0.000328816 -0.000090347 0.000400307 21 6 0.000117445 0.000018220 0.000086056 22 1 -0.000083534 -0.000017728 -0.000067642 23 1 -0.000027786 0.000059527 -0.000003224 24 1 -0.000021024 -0.000045305 -0.000029590 25 6 -0.000017359 0.000072462 0.000019516 26 1 0.000089656 -0.000044959 0.000063194 27 1 0.000052753 -0.000028509 -0.000151010 28 6 0.000003544 -0.000074895 -0.000044236 29 1 -0.000037039 0.000013347 0.000108243 30 1 0.000013171 -0.000009249 -0.000026467 31 6 0.000112760 -0.000115884 0.000252498 32 1 0.000013590 -0.000021170 -0.000143785 33 6 -0.000159015 0.000426630 0.000020394 34 6 0.000055724 -0.000021733 -0.000741862 35 1 -0.000264529 0.000142415 0.000141246 36 1 0.000285768 -0.000325022 0.000486334 37 1 -0.000042976 0.000013425 -0.000018494 38 6 -0.000061300 -0.000407209 -0.000077330 39 1 0.000021062 0.000055726 -0.000105805 40 7 -0.000210983 -0.000019432 0.000172850 41 1 0.000141560 -0.000082504 0.000020867 42 1 -0.000090052 0.000154894 -0.000037365 43 1 0.000145196 -0.000048923 -0.000130772 44 1 0.000024894 0.000054385 0.000048121 45 1 0.000047443 0.000169443 -0.000036098 46 6 0.000006401 0.000011802 0.000329761 47 1 -0.000248512 -0.000266406 -0.000061642 48 1 0.000041647 0.000155553 -0.000256081 49 6 0.000637126 0.002788017 -0.000211202 50 6 -0.000407236 -0.000711786 0.000903992 51 1 -0.000101673 -0.000235234 -0.000263688 52 1 -0.000194636 0.000090367 -0.000284365 53 1 0.000076181 0.000035058 -0.000198725 54 6 -0.000165514 -0.001919054 0.000022288 55 1 0.000167588 0.000165392 0.000099266 56 6 0.000271336 -0.000108231 0.001355578 57 1 0.000164660 0.000656135 -0.000715100 58 1 -0.000434728 -0.000374435 0.000011710 59 17 0.000157070 -0.000198272 -0.000554705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788017 RMS 0.000348915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt496 Step number 1 out of a maximum of 20 Point Number: 496 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14384 NET REACTION COORDINATE UP TO THIS POINT = 70.42249 # OF POINTS ALONG THE PATH = 496 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.670024 0.005004 -0.351896 2 6 0 -2.420529 0.942984 -0.495801 3 6 0 -1.197002 0.544472 0.364528 4 6 0 -0.813680 -0.912876 0.072769 5 6 0 -2.009833 -1.846495 0.296613 6 6 0 -3.196998 -1.445336 -0.565118 7 1 0 -2.101183 0.780104 -1.536525 8 1 0 -0.500333 -1.004258 -0.973795 9 1 0 0.029446 -1.221892 0.697328 10 1 0 -1.692134 -2.862847 0.043718 11 1 0 -2.287344 -1.878765 1.354677 12 1 0 -2.919176 -1.567302 -1.621315 13 6 0 -4.665041 0.331477 -1.478251 14 1 0 -4.177646 0.349429 -2.458768 15 1 0 -5.437158 -0.442252 -1.505443 16 1 0 -5.172485 1.288000 -1.326434 17 6 0 -4.423796 0.138712 0.977805 18 1 0 -4.755241 1.165181 1.161061 19 1 0 -5.316624 -0.489689 0.932165 20 1 0 -3.849377 -0.188602 1.844724 21 6 0 -1.330706 0.769893 1.870459 22 1 0 -0.350788 0.773600 2.354437 23 1 0 -1.840376 1.698854 2.134146 24 1 0 -1.889984 -0.044249 2.328251 25 6 0 -2.742021 2.422434 -0.365389 26 1 0 -3.550729 2.723401 -1.032900 27 1 0 -3.050308 2.689965 0.648682 28 6 0 -1.497041 3.288423 -0.779878 29 1 0 -1.315320 3.114516 -1.843470 30 1 0 -1.702867 4.345678 -0.604311 31 6 0 0.102627 1.464548 -0.233239 32 1 0 0.027417 1.247226 -1.302285 33 6 0 -0.389120 2.788390 0.036930 34 6 0 0.069533 3.589797 1.179773 35 1 0 -0.715773 4.241762 1.568764 36 1 0 0.537742 3.009799 1.974304 37 1 0 0.845615 4.260903 0.773141 38 6 0 1.483359 1.074632 0.315196 39 1 0 1.395305 0.483450 1.230443 40 7 0 -6.424710 -3.150976 -0.138426 41 1 0 -7.084548 -3.021334 -0.897525 42 1 0 -6.085979 -4.104457 -0.210119 43 1 0 -6.957710 -3.098089 0.722735 44 1 0 -4.049810 -2.110213 -0.387520 45 1 0 2.033629 1.977957 0.593981 46 6 0 2.323073 0.289356 -0.706100 47 1 0 1.811774 -0.641496 -0.963960 48 1 0 2.398881 0.877092 -1.630636 49 6 0 3.713406 -0.022045 -0.198577 50 6 0 4.694982 1.112143 -0.252381 51 1 0 4.355926 1.969461 0.339958 52 1 0 5.686903 0.840693 0.108686 53 1 0 4.806916 1.465267 -1.284804 54 6 0 3.984080 -1.262632 0.240064 55 1 0 3.196765 -2.012373 0.184914 56 6 0 5.273725 -1.763587 0.786387 57 1 0 5.129579 -2.258940 1.746163 58 1 0 6.026086 -0.987745 0.903903 59 17 0 5.985902 -3.015397 -0.306746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3552186 0.1068334 0.0878607 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8538000619 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000014 -0.000025 0.000014 Rot= 1.000000 0.000032 0.000007 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98398679 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19385097D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182351 -0.000086196 -0.000222405 2 6 -0.000054616 -0.000040578 0.000054189 3 6 0.000170119 -0.000030111 -0.000035183 4 6 0.000017960 -0.000043406 -0.000127942 5 6 0.000016703 0.000087080 -0.000141505 6 6 -0.000076798 0.000052476 -0.000067597 7 1 -0.000036410 0.000001554 0.000015528 8 1 -0.000021203 0.000070936 0.000193468 9 1 -0.000036871 0.000023319 -0.000066494 10 1 0.000044119 -0.000125155 0.000019910 11 1 0.000006681 0.000056760 0.000238693 12 1 -0.000031564 -0.000015732 0.000025169 13 6 0.000027813 -0.000338826 0.000145618 14 1 -0.000043627 0.000007882 0.000014048 15 1 0.000262858 0.000236711 -0.000006659 16 1 -0.000097315 0.000056790 -0.000025162 17 6 0.000043785 0.000089693 0.000052278 18 1 0.000033913 -0.000004441 0.000021740 19 1 -0.000093180 -0.000058363 -0.000003685 20 1 -0.000050239 0.000028312 -0.000050909 21 6 -0.000006279 -0.000070493 -0.000007803 22 1 -0.000017263 0.000017066 0.000020197 23 1 -0.000007215 -0.000038000 0.000008222 24 1 0.000052801 0.000092126 -0.000030456 25 6 -0.000012661 -0.000051127 0.000053332 26 1 -0.000037049 0.000025435 -0.000066809 27 1 -0.000007500 0.000000710 0.000001216 28 6 -0.000032996 0.000064063 0.000052775 29 1 0.000049934 -0.000037012 -0.000135703 30 1 0.000003815 -0.000009433 -0.000005395 31 6 -0.000137527 0.000187722 0.000034579 32 1 0.000014868 -0.000056912 -0.000104234 33 6 0.000114194 -0.000398826 -0.000112589 34 6 -0.000025014 0.000016297 0.000422630 35 1 -0.000015465 -0.000012038 0.000012923 36 1 -0.000051300 0.000057370 -0.000216581 37 1 0.000117980 0.000144345 -0.000095797 38 6 0.000036839 0.000182167 -0.000037209 39 1 -0.000061491 -0.000078211 0.000236392 40 7 0.000174747 -0.000083435 0.000102705 41 1 -0.000123436 0.000026096 -0.000082533 42 1 0.000040650 0.000017346 -0.000045009 43 1 -0.000104191 0.000047742 0.000048790 44 1 0.000005414 0.000028847 -0.000029857 45 1 0.000062578 -0.000032109 0.000012225 46 6 0.000241280 0.000307816 -0.000077489 47 1 0.000048742 -0.000084112 0.000026054 48 1 -0.000028304 -0.000062895 0.000049238 49 6 -0.000247826 -0.001989310 0.000184534 50 6 0.000811501 0.000501478 -0.000439297 51 1 0.000167614 0.000012736 0.000047806 52 1 -0.000604319 0.000202654 -0.000116411 53 1 -0.000206893 -0.000372303 0.000740389 54 6 0.000052240 0.001455090 -0.000228482 55 1 -0.000000985 0.000020914 -0.000040443 56 6 -0.000148045 0.000108730 -0.001136315 57 1 -0.000081732 -0.000594382 0.000641282 58 1 0.000222943 0.000216195 0.000048456 59 17 -0.000160425 0.000268945 0.000231570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989310 RMS 0.000265265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt497 Step number 1 out of a maximum of 20 Point Number: 497 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13441 NET REACTION COORDINATE UP TO THIS POINT = 70.55689 # OF POINTS ALONG THE PATH = 497 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671208 0.004431 -0.352113 2 6 0 -2.421222 0.942422 -0.495553 3 6 0 -1.196549 0.544008 0.364250 4 6 0 -0.813998 -0.912812 0.071442 5 6 0 -2.010325 -1.845817 0.297430 6 6 0 -3.197840 -1.445678 -0.564805 7 1 0 -2.102616 0.779278 -1.536425 8 1 0 -0.501840 -1.002396 -0.974843 9 1 0 0.029709 -1.222592 0.693833 10 1 0 -1.693068 -2.863721 0.047359 11 1 0 -2.286269 -1.874589 1.357033 12 1 0 -2.920153 -1.568288 -1.620879 13 6 0 -4.665041 0.331355 -1.477802 14 1 0 -4.178288 0.350121 -2.458427 15 1 0 -5.437004 -0.441321 -1.505524 16 1 0 -5.173172 1.288085 -1.326074 17 6 0 -4.424973 0.139013 0.977617 18 1 0 -4.755650 1.165518 1.160444 19 1 0 -5.317964 -0.489280 0.932351 20 1 0 -3.850405 -0.187404 1.845085 21 6 0 -1.329927 0.769391 1.870067 22 1 0 -0.350105 0.771525 2.354336 23 1 0 -1.837967 1.699198 2.133804 24 1 0 -1.890518 -0.043410 2.327881 25 6 0 -2.742288 2.422031 -0.366453 26 1 0 -3.550390 2.723127 -1.035350 27 1 0 -3.050826 2.690921 0.647254 28 6 0 -1.496473 3.286579 -0.781947 29 1 0 -1.313837 3.110407 -1.845616 30 1 0 -1.702047 4.344366 -0.608684 31 6 0 0.103917 1.464345 -0.233042 32 1 0 0.030159 1.245060 -1.302439 33 6 0 -0.388744 2.787297 0.036131 34 6 0 0.069399 3.590898 1.178812 35 1 0 -0.715294 4.244481 1.566090 36 1 0 0.536354 3.011228 1.973474 37 1 0 0.846793 4.260408 0.770161 38 6 0 1.484298 1.074473 0.317634 39 1 0 1.394133 0.481572 1.232310 40 7 0 -6.425495 -3.150851 -0.137495 41 1 0 -7.087758 -3.023493 -0.895456 42 1 0 -6.084065 -4.103348 -0.209519 43 1 0 -6.957620 -3.098884 0.724650 44 1 0 -4.050615 -2.110342 -0.387248 45 1 0 2.034655 1.976939 0.599003 46 6 0 2.325171 0.290915 -0.704533 47 1 0 1.814139 -0.639904 -0.964962 48 1 0 2.402295 0.880140 -1.627737 49 6 0 3.714113 -0.023569 -0.197146 50 6 0 4.695393 1.112931 -0.248854 51 1 0 4.338161 1.982043 0.318648 52 1 0 5.677771 0.850775 0.144622 53 1 0 4.831865 1.442561 -1.284754 54 6 0 3.985528 -1.260847 0.241596 55 1 0 3.198377 -2.010866 0.185387 56 6 0 5.274494 -1.765052 0.785403 57 1 0 5.129699 -2.267156 1.745245 58 1 0 6.028938 -0.990187 0.906859 59 17 0 5.984406 -3.014214 -0.309021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3552807 0.1068280 0.0878600 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8635033454 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000041 -0.000047 0.000104 Rot= 1.000000 0.000044 0.000013 0.000004 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98397887 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19394395D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329671 0.000108131 0.000278452 2 6 0.000137987 -0.000024809 -0.000052471 3 6 -0.000205255 0.000162836 -0.000002444 4 6 -0.000211680 -0.000041439 0.000041196 5 6 0.000018002 -0.000220497 0.000237866 6 6 0.000013187 -0.000016447 0.000120300 7 1 0.000059005 -0.000015624 0.000000148 8 1 0.000023375 -0.000135067 -0.000292992 9 1 0.000225553 -0.000051353 0.000209174 10 1 -0.000079208 0.000302758 0.000067587 11 1 0.000012010 -0.000028231 -0.000443610 12 1 0.000030037 -0.000006175 -0.000003508 13 6 -0.000258551 0.000381458 -0.000130738 14 1 0.000068857 -0.000031810 -0.000074217 15 1 -0.000119339 -0.000199275 -0.000030428 16 1 0.000093741 -0.000180424 -0.000005369 17 6 0.000198869 -0.000134884 0.000166692 18 1 -0.000066392 0.000154340 -0.000008054 19 1 -0.000065502 -0.000027607 0.000026854 20 1 -0.000128361 -0.000004033 -0.000201844 21 6 0.000112818 0.000119498 0.000020109 22 1 -0.000034084 0.000018198 -0.000003840 23 1 -0.000032875 -0.000009324 -0.000005051 24 1 -0.000055121 -0.000067397 0.000034089 25 6 -0.000075049 0.000091904 -0.000132610 26 1 0.000121589 -0.000092645 0.000167656 27 1 0.000005853 0.000009509 -0.000041804 28 6 0.000087733 -0.000050209 -0.000187601 29 1 -0.000070332 0.000042123 0.000232596 30 1 0.000058338 -0.000079684 0.000018042 31 6 0.000118441 -0.000256013 -0.000208634 32 1 -0.000024779 0.000129672 0.000292574 33 6 -0.000033214 0.000400130 0.000071085 34 6 0.000013896 0.000025495 -0.000526368 35 1 -0.000051364 -0.000050161 0.000013875 36 1 0.000142854 -0.000050520 0.000147707 37 1 -0.000152952 -0.000110123 0.000137330 38 6 -0.000099410 -0.000216364 0.000043193 39 1 0.000053976 0.000094954 -0.000157860 40 7 -0.000263646 0.000055861 0.000039154 41 1 0.000160176 -0.000032877 0.000146983 42 1 -0.000003041 0.000006471 -0.000013188 43 1 0.000094620 -0.000023262 -0.000148266 44 1 -0.000047736 -0.000066310 0.000044543 45 1 -0.000058262 0.000007144 -0.000012146 46 6 -0.000210907 -0.000366679 -0.000090906 47 1 -0.000007994 0.000206281 0.000047531 48 1 -0.000031127 0.000048454 -0.000047043 49 6 0.000152546 0.001956888 -0.000015741 50 6 0.000115542 0.000291608 0.001000840 51 1 0.000614108 -0.000973711 -0.000778672 52 1 -0.000718364 0.000356726 -0.000355441 53 1 -0.000010120 0.000167131 0.000110831 54 6 -0.000063565 -0.001655161 0.000317695 55 1 0.000003886 -0.000028430 -0.000004981 56 6 0.000260680 -0.000225050 0.001424823 57 1 0.000070347 0.000747653 -0.001046489 58 1 -0.000340839 -0.000328048 -0.000017415 59 17 0.000121371 -0.000085583 -0.000419196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956888 RMS 0.000316783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt498 Step number 1 out of a maximum of 20 Point Number: 498 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13538 NET REACTION COORDINATE UP TO THIS POINT = 70.69228 # OF POINTS ALONG THE PATH = 498 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671001 0.005626 -0.351195 2 6 0 -2.420830 0.942564 -0.496758 3 6 0 -1.197072 0.544520 0.363356 4 6 0 -0.814743 -0.913106 0.071704 5 6 0 -2.011092 -1.845541 0.298691 6 6 0 -3.198889 -1.445372 -0.562897 7 1 0 -2.102146 0.778400 -1.537382 8 1 0 -0.503383 -1.005059 -0.975458 9 1 0 0.029852 -1.221676 0.694932 10 1 0 -1.694677 -2.862855 0.048391 11 1 0 -2.287479 -1.874691 1.357231 12 1 0 -2.921837 -1.569190 -1.619083 13 6 0 -4.666159 0.331246 -1.477736 14 1 0 -4.178508 0.350269 -2.458048 15 1 0 -5.437564 -0.442667 -1.505816 16 1 0 -5.174553 1.287262 -1.325692 17 6 0 -4.424334 0.141010 0.978513 18 1 0 -4.753940 1.167891 1.161881 19 1 0 -5.318319 -0.485854 0.933177 20 1 0 -3.851157 -0.187998 1.844439 21 6 0 -1.331147 0.770505 1.869230 22 1 0 -0.351716 0.771753 2.354505 23 1 0 -1.838751 1.700712 2.132403 24 1 0 -1.893019 -0.041883 2.326722 25 6 0 -2.741898 2.422333 -0.368366 26 1 0 -3.550244 2.722605 -1.036347 27 1 0 -3.050217 2.691905 0.645190 28 6 0 -1.496204 3.286643 -0.784497 29 1 0 -1.314450 3.109633 -1.847461 30 1 0 -1.701399 4.344396 -0.611968 31 6 0 0.103243 1.463721 -0.233669 32 1 0 0.029110 1.245196 -1.302375 33 6 0 -0.388911 2.787996 0.034171 34 6 0 0.068850 3.591597 1.176091 35 1 0 -0.716022 4.244430 1.563609 36 1 0 0.536747 3.012963 1.971129 37 1 0 0.844902 4.261482 0.767919 38 6 0 1.483084 1.073816 0.317777 39 1 0 1.392954 0.481362 1.231927 40 7 0 -6.424607 -3.153468 -0.136247 41 1 0 -7.085353 -3.025191 -0.894745 42 1 0 -6.082412 -4.105669 -0.209534 43 1 0 -6.956885 -3.103387 0.725502 44 1 0 -4.051717 -2.110089 -0.384051 45 1 0 2.032578 1.976548 0.599546 46 6 0 2.326230 0.290966 -0.703023 47 1 0 1.815929 -0.639263 -0.964374 48 1 0 2.405285 0.880798 -1.625944 49 6 0 3.714753 -0.021840 -0.191194 50 6 0 4.697172 1.112480 -0.240820 51 1 0 4.333772 1.987791 0.306952 52 1 0 5.673540 0.855767 0.168770 53 1 0 4.848718 1.430788 -1.279331 54 6 0 3.984832 -1.263785 0.243444 55 1 0 3.197302 -2.013506 0.184853 56 6 0 5.274369 -1.767850 0.786736 57 1 0 5.131248 -2.268700 1.743799 58 1 0 6.027099 -0.993205 0.907882 59 17 0 5.985307 -3.013311 -0.313765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3551933 0.1068141 0.0878436 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.7743066749 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000016 -0.000055 0.000094 Rot= 1.000000 0.000044 0.000012 -0.000003 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98398433 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19435619D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190774 -0.000261471 -0.000330084 2 6 -0.000146478 0.000078011 0.000095519 3 6 0.000102095 -0.000045154 0.000089104 4 6 0.000214467 -0.000032680 0.000002737 5 6 -0.000049102 0.000081361 -0.000099111 6 6 -0.000049358 -0.000003849 -0.000003131 7 1 -0.000008799 -0.000018519 -0.000040424 8 1 -0.000009961 0.000060339 0.000214864 9 1 -0.000195364 0.000003721 -0.000151947 10 1 0.000079833 -0.000151330 -0.000026974 11 1 -0.000004111 0.000015819 0.000166779 12 1 -0.000014440 0.000022203 0.000023021 13 6 0.000166108 -0.000078534 0.000151849 14 1 -0.000026205 -0.000005118 -0.000022636 15 1 0.000136868 0.000046651 0.000041554 16 1 -0.000080023 0.000066114 -0.000028854 17 6 -0.000296440 0.000074002 -0.000391991 18 1 0.000029039 0.000079458 0.000050952 19 1 -0.000099090 -0.000019175 -0.000062953 20 1 0.000300712 -0.000075307 0.000458060 21 6 0.000071297 -0.000053242 0.000040842 22 1 -0.000079755 0.000035269 -0.000066101 23 1 -0.000018373 -0.000006543 -0.000010015 24 1 0.000040680 0.000056163 -0.000011771 25 6 0.000141049 -0.000050350 0.000136325 26 1 -0.000120690 0.000053853 -0.000148085 27 1 0.000023582 -0.000036553 0.000001353 28 6 -0.000013877 -0.000017264 0.000116323 29 1 0.000085853 -0.000027557 -0.000195969 30 1 -0.000016351 0.000064709 0.000031759 31 6 -0.000113941 0.000244645 0.000218201 32 1 0.000064476 -0.000085567 -0.000218973 33 6 0.000077797 -0.000323133 -0.000100508 34 6 -0.000079440 -0.000135927 0.000018915 35 1 -0.000192296 0.000073822 0.000059009 36 1 0.000075093 -0.000076979 0.000052682 37 1 0.000232501 0.000237807 -0.000102728 38 6 0.000023788 0.000146515 -0.000276670 39 1 -0.000050363 -0.000142934 0.000191964 40 7 0.000263916 -0.000154849 0.000076955 41 1 -0.000154707 0.000041681 -0.000076025 42 1 0.000000517 0.000076941 -0.000017586 43 1 -0.000120777 0.000040003 0.000040543 44 1 0.000040940 0.000121532 0.000002126 45 1 0.000017687 0.000064180 0.000038414 46 6 0.000248023 0.000367893 0.000204475 47 1 -0.000024773 -0.000168845 -0.000062127 48 1 -0.000026742 -0.000034189 0.000047023 49 6 -0.000138978 -0.001627165 0.000327389 50 6 0.000512405 -0.000222943 -0.000972277 51 1 -0.000100267 0.000407454 0.000454272 52 1 -0.000328472 0.000129807 -0.000131680 53 1 -0.000064354 -0.000191871 0.000582253 54 6 -0.000210192 0.001209122 -0.000195614 55 1 0.000148132 0.000169267 -0.000078335 56 6 -0.000153530 0.000083326 -0.000895847 57 1 -0.000137394 -0.000599565 0.000637365 58 1 0.000300366 0.000331334 0.000035230 59 17 -0.000081807 0.000163610 0.000110558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627165 RMS 0.000247891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt499 Step number 1 out of a maximum of 20 Point Number: 499 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12891 NET REACTION COORDINATE UP TO THIS POINT = 70.82119 # OF POINTS ALONG THE PATH = 499 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671545 0.004773 -0.351589 2 6 0 -2.421330 0.942324 -0.496606 3 6 0 -1.197264 0.544837 0.363811 4 6 0 -0.814888 -0.912850 0.072641 5 6 0 -2.011431 -1.845265 0.299479 6 6 0 -3.199272 -1.445803 -0.562067 7 1 0 -2.102348 0.777043 -1.537150 8 1 0 -0.503025 -1.004569 -0.973744 9 1 0 0.028480 -1.222466 0.695318 10 1 0 -1.694176 -2.862974 0.050405 11 1 0 -2.287750 -1.873214 1.358325 12 1 0 -2.923031 -1.570549 -1.618144 13 6 0 -4.665736 0.330488 -1.477678 14 1 0 -4.178669 0.349722 -2.458087 15 1 0 -5.436642 -0.443992 -1.505294 16 1 0 -5.175162 1.286384 -1.326071 17 6 0 -4.425652 0.142272 0.977849 18 1 0 -4.754205 1.169955 1.159484 19 1 0 -5.320162 -0.483662 0.932809 20 1 0 -3.851832 -0.183765 1.847092 21 6 0 -1.331901 0.772407 1.869183 22 1 0 -0.353065 0.773667 2.354609 23 1 0 -1.839337 1.703374 2.130637 24 1 0 -1.894731 -0.038724 2.327093 25 6 0 -2.741639 2.422317 -0.369971 26 1 0 -3.549733 2.721913 -1.039788 27 1 0 -3.050103 2.693257 0.643050 28 6 0 -1.495517 3.285414 -0.787156 29 1 0 -1.312350 3.106178 -1.850297 30 1 0 -1.700311 4.343831 -0.617008 31 6 0 0.103981 1.463973 -0.233735 32 1 0 0.031834 1.243158 -1.302991 33 6 0 -0.388787 2.787434 0.032757 34 6 0 0.067611 3.592613 1.174350 35 1 0 -0.718680 4.246405 1.559032 36 1 0 0.534672 3.015236 1.971214 37 1 0 0.844802 4.262042 0.764990 38 6 0 1.483486 1.074987 0.319445 39 1 0 1.391344 0.481032 1.233633 40 7 0 -6.423559 -3.155285 -0.134839 41 1 0 -7.085742 -3.028747 -0.892924 42 1 0 -6.078999 -4.106449 -0.208415 43 1 0 -6.955872 -3.107091 0.727222 44 1 0 -4.052342 -2.109257 -0.381782 45 1 0 2.031607 1.978352 0.603223 46 6 0 2.328565 0.293342 -0.700477 47 1 0 1.817768 -0.636777 -0.964700 48 1 0 2.409522 0.884292 -1.622340 49 6 0 3.715543 -0.023293 -0.188312 50 6 0 4.698733 1.111492 -0.235080 51 1 0 4.322496 1.994927 0.296860 52 1 0 5.666461 0.861827 0.200309 53 1 0 4.870635 1.413347 -1.274148 54 6 0 3.985176 -1.263049 0.244828 55 1 0 3.197807 -2.012079 0.183726 56 6 0 5.273790 -1.771144 0.786451 57 1 0 5.128949 -2.280851 1.742371 58 1 0 6.028347 -0.997041 0.913525 59 17 0 5.984223 -3.012281 -0.318101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3551264 0.1068169 0.0878414 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.7412652943 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000023 -0.000046 0.000190 Rot= 1.000000 0.000049 0.000023 0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98397125 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19371868D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170639 0.000335610 0.000304785 2 6 0.000171061 -0.000103830 -0.000154703 3 6 -0.000021878 -0.000058371 -0.000017317 4 6 -0.000338028 0.000096954 -0.000040388 5 6 0.000063189 -0.000017904 0.000118796 6 6 -0.000022867 0.000004233 0.000048486 7 1 -0.000009640 0.000035089 0.000042466 8 1 0.000043948 -0.000000684 -0.000183242 9 1 0.000304922 -0.000038280 0.000260889 10 1 -0.000045925 0.000044634 -0.000012086 11 1 0.000004782 -0.000021612 0.000014021 12 1 0.000020353 -0.000022484 -0.000085497 13 6 -0.000336422 -0.000000648 -0.000053971 14 1 0.000060147 -0.000037686 -0.000109780 15 1 0.000086490 0.000087683 -0.000044207 16 1 0.000049686 -0.000112693 0.000002848 17 6 0.000527688 -0.000015811 0.000627862 18 1 -0.000028684 0.000011419 -0.000070059 19 1 -0.000081327 -0.000118661 0.000067555 20 1 -0.000470305 0.000071990 -0.000717586 21 6 -0.000115696 0.000164242 -0.000113547 22 1 0.000166781 0.000037846 0.000109893 23 1 0.000054720 -0.000095751 0.000002753 24 1 -0.000020391 -0.000106895 0.000061112 25 6 -0.000227155 0.000041884 -0.000364742 26 1 0.000183126 -0.000048863 0.000246321 27 1 -0.000039125 0.000025996 0.000033083 28 6 0.000099955 -0.000082778 -0.000377320 29 1 -0.000090303 0.000069293 0.000276962 30 1 0.000012206 -0.000074397 0.000053313 31 6 0.000131559 -0.000325324 -0.000346983 32 1 -0.000070987 0.000109620 0.000329599 33 6 0.000001748 0.000155543 -0.000047325 34 6 0.000035184 0.000257542 -0.000096158 35 1 0.000178870 -0.000144770 0.000012219 36 1 -0.000035814 0.000065505 -0.000093214 37 1 -0.000186115 -0.000088598 0.000171913 38 6 0.000008699 -0.000131334 0.000476427 39 1 0.000110598 0.000232292 -0.000328027 40 7 -0.000141422 0.000036498 -0.000009402 41 1 0.000101165 -0.000014046 0.000145809 42 1 0.000046369 -0.000062023 -0.000054655 43 1 -0.000015209 0.000047675 -0.000058019 44 1 -0.000069991 -0.000126375 -0.000018903 45 1 -0.000062822 -0.000181177 -0.000000333 46 6 -0.000279739 -0.000436163 -0.000167359 47 1 0.000085863 0.000289589 0.000035131 48 1 0.000007563 0.000038438 -0.000034957 49 6 0.000028030 0.001648910 -0.000012386 50 6 -0.000036495 0.000547684 0.001144832 51 1 0.000555291 -0.001023896 -0.000860080 52 1 -0.000612038 0.000174815 -0.000523576 53 1 0.000040865 0.000305024 0.000083181 54 6 0.000132372 -0.001458133 0.000445824 55 1 -0.000108671 -0.000137636 -0.000024557 56 6 0.000288453 -0.000282860 0.001323855 57 1 0.000062923 0.000773935 -0.001132545 58 1 -0.000412875 -0.000452257 -0.000050082 59 17 0.000044679 0.000111993 -0.000236927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648910 RMS 0.000321725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt500 Step number 1 out of a maximum of 20 Point Number: 500 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13344 NET REACTION COORDINATE UP TO THIS POINT = 70.95462 # OF POINTS ALONG THE PATH = 500 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.671373 0.005030 -0.351616 2 6 0 -2.420663 0.941662 -0.497697 3 6 0 -1.197044 0.545110 0.363923 4 6 0 -0.814611 -0.912704 0.074064 5 6 0 -2.011277 -1.844798 0.301522 6 6 0 -3.199097 -1.446057 -0.560695 7 1 0 -2.101434 0.775329 -1.537840 8 1 0 -0.502346 -1.005084 -0.972284 9 1 0 0.029089 -1.221346 0.697548 10 1 0 -1.694419 -2.862672 0.053003 11 1 0 -2.287622 -1.872159 1.360446 12 1 0 -2.922273 -1.571593 -1.616651 13 6 0 -4.665133 0.329456 -1.478771 14 1 0 -4.177132 0.347612 -2.458849 15 1 0 -5.435932 -0.444853 -1.506339 16 1 0 -5.174530 1.285402 -1.328338 17 6 0 -4.425969 0.142998 0.977234 18 1 0 -4.754884 1.170483 1.158389 19 1 0 -5.320326 -0.483195 0.931939 20 1 0 -3.853389 -0.183917 1.845391 21 6 0 -1.332261 0.773577 1.869118 22 1 0 -0.353467 0.776116 2.355100 23 1 0 -1.840568 1.704079 2.129985 24 1 0 -1.894395 -0.037876 2.327701 25 6 0 -2.741422 2.421754 -0.372795 26 1 0 -3.549124 2.721057 -1.042528 27 1 0 -3.050556 2.693498 0.640006 28 6 0 -1.495097 3.284754 -0.789776 29 1 0 -1.311637 3.105290 -1.852348 30 1 0 -1.700527 4.342995 -0.619799 31 6 0 0.104520 1.463899 -0.233136 32 1 0 0.032780 1.242518 -1.301995 33 6 0 -0.388868 2.788021 0.031574 34 6 0 0.066563 3.594388 1.172809 35 1 0 -0.719502 4.247443 1.557732 36 1 0 0.533853 3.017738 1.969790 37 1 0 0.842962 4.264166 0.764163 38 6 0 1.483891 1.075802 0.321194 39 1 0 1.392419 0.483008 1.235455 40 7 0 -6.423266 -3.156282 -0.133287 41 1 0 -7.085155 -3.029433 -0.891378 42 1 0 -6.079030 -4.107651 -0.206713 43 1 0 -6.955480 -3.107735 0.728629 44 1 0 -4.051796 -2.110269 -0.380527 45 1 0 2.032176 1.979123 0.603936 46 6 0 2.328432 0.293431 -0.698683 47 1 0 1.816995 -0.636233 -0.962320 48 1 0 2.409545 0.884087 -1.620952 49 6 0 3.715498 -0.022640 -0.185800 50 6 0 4.698859 1.111516 -0.228583 51 1 0 4.337126 1.982277 0.327744 52 1 0 5.673262 0.852543 0.180357 53 1 0 4.851785 1.437676 -1.262399 54 6 0 3.984495 -1.265064 0.243910 55 1 0 3.197054 -2.014138 0.179512 56 6 0 5.272527 -1.773366 0.786512 57 1 0 5.126848 -2.282763 1.740526 58 1 0 6.025437 -0.999307 0.915080 59 17 0 5.984109 -3.011667 -0.321396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3550363 0.1068282 0.0878446 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.7326562497 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000001 -0.000009 0.000122 Rot= 1.000000 0.000019 0.000008 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98399711 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19380526D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142310 -0.000040283 0.000013199 2 6 0.000005092 0.000063076 0.000047444 3 6 -0.000005183 0.000008150 0.000007960 4 6 -0.000074087 0.000035958 0.000051043 5 6 0.000007934 -0.000007410 0.000082376 6 6 0.000028630 -0.000016967 0.000014144 7 1 0.000018501 -0.000014547 -0.000023551 8 1 0.000010811 -0.000031692 -0.000098347 9 1 0.000073331 -0.000020745 0.000088713 10 1 0.000002698 -0.000006774 -0.000006948 11 1 0.000006270 -0.000005908 -0.000036171 12 1 0.000011254 -0.000003404 -0.000018389 13 6 -0.000090262 0.000036646 -0.000042729 14 1 0.000008507 -0.000011881 -0.000060349 15 1 0.000017333 -0.000015399 -0.000014862 16 1 0.000008498 -0.000030330 -0.000010541 17 6 0.000097801 0.000050640 0.000031489 18 1 -0.000015791 0.000094440 0.000012531 19 1 -0.000106987 -0.000074894 -0.000003270 20 1 0.000007576 -0.000029710 -0.000012586 21 6 -0.000080714 0.000031523 0.000016195 22 1 0.000056472 0.000031729 0.000013973 23 1 0.000006841 -0.000007178 0.000000864 24 1 0.000010620 -0.000027666 0.000003800 25 6 0.000013391 0.000016009 0.000014861 26 1 0.000012158 -0.000025370 0.000015320 27 1 0.000024983 -0.000014858 -0.000046613 28 6 0.000010363 0.000010520 0.000011046 29 1 0.000007677 0.000000083 0.000002222 30 1 0.000009218 -0.000002667 0.000000078 31 6 -0.000062244 0.000066793 -0.000055620 32 1 -0.000018198 0.000048282 0.000135176 33 6 0.000076462 -0.000107885 -0.000080041 34 6 0.000045745 -0.000110978 -0.000099388 35 1 -0.000147771 0.000038471 0.000047479 36 1 0.000027739 -0.000034973 0.000002531 37 1 0.000070230 0.000106486 -0.000018704 38 6 -0.000067690 0.000012191 -0.000070105 39 1 -0.000000518 -0.000016479 -0.000013981 40 7 0.000038482 -0.000048133 -0.000026204 41 1 0.000019961 -0.000005964 0.000053803 42 1 0.000020044 0.000003293 -0.000057619 43 1 -0.000087015 0.000057440 0.000053307 44 1 -0.000042825 0.000017227 0.000003550 45 1 -0.000038054 -0.000015722 0.000000787 46 6 -0.000023501 -0.000036519 -0.000028370 47 1 0.000123599 0.000135218 0.000026569 48 1 -0.000015641 -0.000019654 0.000080965 49 6 -0.000047971 -0.000052755 -0.000101211 50 6 -0.000389964 -0.000141732 0.000276704 51 1 -0.000262244 0.000450298 0.000243162 52 1 0.000618160 -0.000321053 0.000122008 53 1 -0.000051855 0.000110657 -0.000559116 54 6 -0.000106796 -0.000185568 0.000146226 55 1 0.000041125 0.000038980 0.000004167 56 6 -0.000056607 -0.000195832 0.000044247 57 1 -0.000003910 0.000053285 -0.000253065 58 1 0.000100123 -0.000009952 0.000019191 59 17 0.000015890 0.000173483 0.000050650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618160 RMS 0.000106413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt501 Step number 1 out of a maximum of 20 Point Number: 501 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13252 NET REACTION COORDINATE UP TO THIS POINT = 71.08714 # OF POINTS ALONG THE PATH = 501 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.670515 0.004535 -0.352174 2 6 0 -2.420286 0.941818 -0.497479 3 6 0 -1.197167 0.545290 0.364308 4 6 0 -0.814283 -0.912784 0.075271 5 6 0 -2.010774 -1.845630 0.300826 6 6 0 -3.198106 -1.446338 -0.561483 7 1 0 -2.100263 0.775482 -1.537503 8 1 0 -0.500997 -1.006320 -0.971097 9 1 0 0.028574 -1.221196 0.700026 10 1 0 -1.692900 -2.862408 0.049849 11 1 0 -2.288245 -1.875794 1.358824 12 1 0 -2.920796 -1.570992 -1.617401 13 6 0 -4.664305 0.328956 -1.479592 14 1 0 -4.176372 0.346391 -2.459757 15 1 0 -5.435533 -0.445242 -1.506496 16 1 0 -5.173114 1.285209 -1.329485 17 6 0 -4.425854 0.142232 0.976501 18 1 0 -4.756561 1.169332 1.157335 19 1 0 -5.319175 -0.485812 0.931040 20 1 0 -3.852551 -0.182979 1.845805 21 6 0 -1.332289 0.773885 1.869477 22 1 0 -0.353014 0.777124 2.354298 23 1 0 -1.840969 1.704206 2.130359 24 1 0 -1.893347 -0.038257 2.328306 25 6 0 -2.740969 2.421697 -0.372083 26 1 0 -3.549092 2.720645 -1.041641 27 1 0 -3.049850 2.692309 0.640779 28 6 0 -1.495188 3.285650 -0.788403 29 1 0 -1.311475 3.107727 -1.851324 30 1 0 -1.700623 4.343568 -0.616641 31 6 0 0.103917 1.464367 -0.233761 32 1 0 0.031537 1.243376 -1.302409 33 6 0 -0.388827 2.787964 0.031722 34 6 0 0.067322 3.592997 1.173134 35 1 0 -0.719533 4.245858 1.558532 36 1 0 0.534700 3.015365 1.969563 37 1 0 0.844151 4.263517 0.765436 38 6 0 1.483844 1.077128 0.319357 39 1 0 1.393133 0.485116 1.234909 40 7 0 -6.424203 -3.155405 -0.132169 41 1 0 -7.085983 -3.028480 -0.890239 42 1 0 -6.080854 -4.107136 -0.204609 43 1 0 -6.956507 -3.105405 0.729679 44 1 0 -4.051173 -2.110089 -0.381874 45 1 0 2.032311 1.981241 0.599910 46 6 0 2.327517 0.293158 -0.699641 47 1 0 1.815425 -0.636536 -0.961227 48 1 0 2.407268 0.882155 -1.622813 49 6 0 3.714868 -0.023545 -0.188395 50 6 0 4.698209 1.111628 -0.229190 51 1 0 4.352246 1.968102 0.365796 52 1 0 5.684812 0.838443 0.145964 53 1 0 4.822504 1.468578 -1.258928 54 6 0 3.983650 -1.264790 0.242911 55 1 0 3.196806 -2.013854 0.179476 56 6 0 5.271645 -1.772459 0.785724 57 1 0 5.125243 -2.280740 1.740534 58 1 0 6.024587 -0.997490 0.914734 59 17 0 5.984374 -3.011753 -0.319534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3550561 0.1068405 0.0878537 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.7955277826 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000008 0.000018 0.000018 Rot= 1.000000 -0.000024 -0.000007 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98399365 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19313903D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043962 0.000171546 0.000076993 2 6 0.000095728 -0.000117605 -0.000125778 3 6 0.000083063 -0.000151182 -0.000025431 4 6 -0.000062999 0.000044318 -0.000201528 5 6 0.000052994 0.000056852 -0.000173784 6 6 0.000013132 0.000112492 -0.000081811 7 1 -0.000049276 0.000029589 0.000016743 8 1 -0.000009878 0.000098838 0.000164881 9 1 0.000093312 -0.000004288 0.000056633 10 1 0.000014949 -0.000136258 0.000031892 11 1 -0.000004210 0.000051314 0.000326341 12 1 -0.000011275 -0.000047231 -0.000029081 13 6 -0.000088143 -0.000100019 0.000019924 14 1 0.000000690 -0.000017255 -0.000033135 15 1 0.000105883 0.000093813 -0.000035401 16 1 -0.000020988 -0.000018106 -0.000013402 17 6 0.000286092 -0.000126768 0.000390061 18 1 -0.000001578 0.000025033 -0.000062337 19 1 0.000009296 0.000020656 0.000054448 20 1 -0.000271580 0.000061606 -0.000434911 21 6 -0.000040203 0.000016867 -0.000074840 22 1 0.000075427 0.000036038 0.000115566 23 1 0.000007713 -0.000052761 0.000026736 24 1 0.000012936 0.000010872 -0.000005852 25 6 -0.000146579 -0.000017756 -0.000209002 26 1 0.000072108 0.000015244 0.000080351 27 1 -0.000065341 0.000083353 0.000106210 28 6 -0.000028514 -0.000022375 -0.000155518 29 1 -0.000064582 0.000020354 0.000064670 30 1 -0.000020461 0.000012094 -0.000035539 31 6 0.000139511 -0.000204564 -0.000024966 32 1 -0.000044188 -0.000028840 -0.000004294 33 6 0.000048419 0.000056328 -0.000043169 34 6 -0.000026724 0.000355133 0.000190039 35 1 0.000210234 -0.000165325 -0.000016146 36 1 -0.000041838 0.000045041 -0.000046796 37 1 -0.000142825 -0.000045928 0.000040839 38 6 0.000036129 -0.000118598 0.000414027 39 1 0.000060653 0.000244065 -0.000265341 40 7 0.000026921 0.000006552 0.000085032 41 1 -0.000004827 -0.000018551 -0.000017729 42 1 0.000015974 -0.000017059 -0.000068124 43 1 -0.000041808 0.000042205 0.000023455 44 1 -0.000042033 -0.000071607 -0.000015934 45 1 -0.000080795 -0.000146202 0.000010903 46 6 -0.000178996 -0.000193921 -0.000101504 47 1 0.000061190 0.000027903 -0.000005563 48 1 0.000059468 0.000037164 -0.000026523 49 6 0.000063988 0.001102783 -0.000343348 50 6 0.000019742 0.001260465 0.001087629 51 1 0.000622401 -0.001330353 -0.001175057 52 1 -0.000708755 0.000275517 -0.000534199 53 1 -0.000209275 -0.000398166 0.000895048 54 6 0.000257508 -0.000658528 0.000108001 55 1 -0.000233113 -0.000179302 -0.000013686 56 6 0.000293390 0.000091073 0.000480898 57 1 0.000046063 0.000148940 -0.000377868 58 1 -0.000221245 -0.000371186 -0.000038639 59 17 0.000021077 0.000105687 -0.000051087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330353 RMS 0.000268256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt502 Step number 1 out of a maximum of 20 Point Number: 502 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14684 NET REACTION COORDINATE UP TO THIS POINT = 71.23398 # OF POINTS ALONG THE PATH = 502 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.670772 0.004931 -0.352623 2 6 0 -2.419953 0.941353 -0.498205 3 6 0 -1.196819 0.545409 0.364679 4 6 0 -0.813883 -0.912371 0.076265 5 6 0 -2.010633 -1.844547 0.302932 6 6 0 -3.197815 -1.446221 -0.560760 7 1 0 -2.100022 0.774390 -1.538057 8 1 0 -0.499877 -1.004893 -0.969274 9 1 0 0.029179 -1.220207 0.701411 10 1 0 -1.693542 -2.862960 0.055251 11 1 0 -2.287576 -1.871189 1.362248 12 1 0 -2.919958 -1.572178 -1.616513 13 6 0 -4.663683 0.328453 -1.480918 14 1 0 -4.175022 0.344525 -2.460855 15 1 0 -5.434940 -0.445235 -1.507807 16 1 0 -5.172714 1.285026 -1.332711 17 6 0 -4.425873 0.143288 0.975810 18 1 0 -4.756677 1.170549 1.155271 19 1 0 -5.319148 -0.484375 0.930807 20 1 0 -3.853299 -0.182286 1.843981 21 6 0 -1.332227 0.774999 1.869762 22 1 0 -0.353123 0.779277 2.355806 23 1 0 -1.841518 1.705157 2.130059 24 1 0 -1.893008 -0.037055 2.329484 25 6 0 -2.741061 2.421445 -0.374516 26 1 0 -3.548206 2.720323 -1.045209 27 1 0 -3.051398 2.693757 0.637994 28 6 0 -1.494654 3.284941 -0.790652 29 1 0 -1.310563 3.105931 -1.853137 30 1 0 -1.700569 4.343178 -0.620552 31 6 0 0.104303 1.463720 -0.232832 32 1 0 0.032082 1.241509 -1.301296 33 6 0 -0.388478 2.788383 0.030902 34 6 0 0.067564 3.595664 1.171615 35 1 0 -0.718352 4.247756 1.557540 36 1 0 0.535393 3.019273 1.968331 37 1 0 0.842889 4.266274 0.762635 38 6 0 1.483733 1.076657 0.320929 39 1 0 1.393939 0.486558 1.236233 40 7 0 -6.423019 -3.156955 -0.130926 41 1 0 -7.085108 -3.029735 -0.888997 42 1 0 -6.080392 -4.109006 -0.203561 43 1 0 -6.955200 -3.106546 0.731172 44 1 0 -4.050414 -2.110883 -0.381137 45 1 0 2.032083 1.980780 0.600032 46 6 0 2.326699 0.291867 -0.697942 47 1 0 1.815195 -0.638205 -0.958546 48 1 0 2.407091 0.880182 -1.621748 49 6 0 3.713992 -0.023081 -0.185846 50 6 0 4.695280 1.112994 -0.222187 51 1 0 4.363805 1.956226 0.392295 52 1 0 5.689397 0.831802 0.123045 53 1 0 4.797607 1.489126 -1.245765 54 6 0 3.983555 -1.267055 0.241402 55 1 0 3.196426 -2.016934 0.173841 56 6 0 5.271251 -1.774787 0.785501 57 1 0 5.123795 -2.284940 1.738747 58 1 0 6.023900 -1.001025 0.916958 59 17 0 5.984610 -3.011198 -0.322486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3549505 0.1068591 0.0878613 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8049412649 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000012 -0.000009 0.000074 Rot= 1.000000 0.000028 0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98400847 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19301870D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214401 -0.000133372 -0.000049444 2 6 -0.000015707 0.000084546 0.000061844 3 6 -0.000047759 0.000114060 0.000031045 4 6 0.000020983 -0.000031890 0.000254174 5 6 -0.000028517 -0.000150473 0.000253292 6 6 0.000014559 -0.000107628 0.000072646 7 1 0.000037300 -0.000015346 0.000000542 8 1 0.000013831 -0.000116555 -0.000253857 9 1 -0.000029879 -0.000005889 -0.000004444 10 1 -0.000057674 0.000231984 0.000046024 11 1 0.000022968 -0.000016379 -0.000374943 12 1 0.000013308 0.000013692 0.000062022 13 6 -0.000013442 0.000099257 -0.000079486 14 1 -0.000016935 -0.000001327 0.000025810 15 1 -0.000038830 -0.000089291 -0.000011753 16 1 0.000052424 -0.000067916 0.000020227 17 6 -0.000091516 0.000126674 -0.000235233 18 1 0.000035365 0.000034516 0.000068779 19 1 -0.000161917 -0.000083315 -0.000012449 20 1 0.000155368 -0.000021805 0.000211059 21 6 -0.000010878 -0.000039566 0.000162574 22 1 -0.000105219 0.000024003 -0.000099476 23 1 -0.000009301 -0.000026480 -0.000014286 24 1 0.000046311 0.000091683 -0.000072932 25 6 -0.000017795 0.000108407 0.000126288 26 1 0.000043468 -0.000052025 0.000039387 27 1 0.000076395 -0.000053750 -0.000164254 28 6 -0.000008535 0.000066168 0.000088313 29 1 0.000002713 -0.000030026 -0.000041703 30 1 0.000031683 -0.000073546 -0.000009077 31 6 -0.000211485 0.000217306 0.000021511 32 1 0.000005215 0.000061281 0.000007007 33 6 0.000022589 -0.000005768 0.000011325 34 6 0.000081588 -0.000375087 -0.000212063 35 1 -0.000355106 0.000176796 0.000054655 36 1 0.000109628 -0.000063091 0.000031808 37 1 0.000123983 0.000106370 -0.000057642 38 6 -0.000004612 0.000257207 -0.000453657 39 1 -0.000092055 -0.000261372 0.000408209 40 7 -0.000158552 -0.000010285 0.000020485 41 1 0.000120358 -0.000031029 0.000140493 42 1 0.000000149 0.000032951 -0.000038747 43 1 0.000034715 0.000019972 -0.000100385 44 1 -0.000008974 0.000075185 -0.000000557 45 1 0.000084510 0.000092349 0.000050915 46 6 0.000070775 0.000095115 -0.000003552 47 1 0.000009545 -0.000036869 -0.000020388 48 1 -0.000060172 -0.000024098 0.000087437 49 6 -0.000037699 -0.000878406 0.000070373 50 6 0.000450839 -0.000483062 -0.000146354 51 1 -0.000163362 0.000435441 0.000515549 52 1 -0.000153566 0.000142029 0.000020397 53 1 -0.000030807 -0.000089818 -0.000197986 54 6 -0.000268962 0.000487833 -0.000153928 55 1 0.000350303 0.000275878 0.000040046 56 6 -0.000221026 -0.000220946 0.000006017 57 1 0.000009139 0.000013406 -0.000182044 58 1 0.000044815 0.000123199 0.000011780 59 17 0.000121053 -0.000010899 -0.000031392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878406 RMS 0.000160858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt503 Step number 1 out of a maximum of 20 Point Number: 503 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13421 NET REACTION COORDINATE UP TO THIS POINT = 71.36820 # OF POINTS ALONG THE PATH = 503 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.669693 0.004659 -0.352613 2 6 0 -2.419689 0.941818 -0.498275 3 6 0 -1.197206 0.546188 0.364588 4 6 0 -0.814143 -0.912193 0.077569 5 6 0 -2.010880 -1.844585 0.304380 6 6 0 -3.197287 -1.446675 -0.559607 7 1 0 -2.099060 0.774573 -1.537861 8 1 0 -0.500801 -1.007335 -0.968907 9 1 0 0.028394 -1.219778 0.703033 10 1 0 -1.693394 -2.861916 0.055938 11 1 0 -2.289155 -1.872397 1.362153 12 1 0 -2.918980 -1.573101 -1.615041 13 6 0 -4.662931 0.327058 -1.481497 14 1 0 -4.174079 0.342449 -2.461221 15 1 0 -5.434057 -0.447159 -1.508133 16 1 0 -5.171631 1.283388 -1.333356 17 6 0 -4.425493 0.144199 0.975548 18 1 0 -4.755766 1.171437 1.154806 19 1 0 -5.318931 -0.483932 0.931177 20 1 0 -3.852338 -0.180063 1.844719 21 6 0 -1.333439 0.776350 1.869527 22 1 0 -0.354347 0.783019 2.354736 23 1 0 -1.844465 1.705534 2.129241 24 1 0 -1.892264 -0.036698 2.328985 25 6 0 -2.740878 2.421921 -0.374901 26 1 0 -3.548465 2.719677 -1.045227 27 1 0 -3.050214 2.694402 0.637177 28 6 0 -1.495227 3.285110 -0.792353 29 1 0 -1.311112 3.103870 -1.854648 30 1 0 -1.701185 4.343525 -0.624208 31 6 0 0.103550 1.464961 -0.233325 32 1 0 0.031925 1.242793 -1.301829 33 6 0 -0.389328 2.789162 0.029730 34 6 0 0.065489 3.595769 1.170529 35 1 0 -0.723004 4.247810 1.554794 36 1 0 0.533492 3.019898 1.967619 37 1 0 0.840710 4.267443 0.761761 38 6 0 1.483238 1.078359 0.321329 39 1 0 1.392014 0.488076 1.238403 40 7 0 -6.423100 -3.157086 -0.130536 41 1 0 -7.083825 -3.028851 -0.888795 42 1 0 -6.081831 -4.109654 -0.202979 43 1 0 -6.955188 -3.104984 0.731209 44 1 0 -4.050531 -2.110161 -0.380059 45 1 0 2.032423 1.982625 0.600056 46 6 0 2.326459 0.291867 -0.696485 47 1 0 1.814540 -0.638554 -0.956037 48 1 0 2.406060 0.879122 -1.620742 49 6 0 3.713914 -0.024819 -0.185729 50 6 0 4.695766 1.112032 -0.217687 51 1 0 4.379384 1.940621 0.432595 52 1 0 5.698551 0.820793 0.096295 53 1 0 4.773208 1.515307 -1.235239 54 6 0 3.983614 -1.267308 0.241175 55 1 0 3.198217 -2.016862 0.174017 56 6 0 5.270930 -1.776451 0.783961 57 1 0 5.123547 -2.287627 1.736068 58 1 0 6.022935 -1.002223 0.916837 59 17 0 5.986261 -3.011652 -0.324074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3549072 0.1068459 0.0878480 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8147335635 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000067 0.000009 0.000111 Rot= 1.000000 -0.000001 0.000007 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98399558 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19207792D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230663 0.000012310 -0.000096379 2 6 -0.000030129 -0.000083407 -0.000094171 3 6 0.000089456 -0.000042692 0.000059317 4 6 -0.000114957 -0.000025017 -0.000329643 5 6 0.000081028 0.000144728 -0.000210075 6 6 -0.000017225 0.000173569 -0.000076199 7 1 -0.000035492 0.000012193 -0.000040757 8 1 -0.000036353 0.000117512 0.000333401 9 1 0.000147512 -0.000006765 0.000061383 10 1 0.000088226 -0.000225803 -0.000006842 11 1 -0.000010952 0.000048264 0.000370742 12 1 -0.000002428 -0.000010671 -0.000041640 13 6 0.000110169 -0.000208860 0.000097704 14 1 0.000009055 0.000034860 -0.000041983 15 1 0.000080985 0.000062253 0.000029321 16 1 -0.000104259 0.000122940 -0.000023509 17 6 0.000147168 -0.000252198 0.000132340 18 1 -0.000074807 0.000165522 -0.000011946 19 1 0.000054358 0.000078802 0.000011788 20 1 -0.000124104 0.000010472 -0.000164236 21 6 0.000112456 0.000043048 -0.000142902 22 1 0.000061432 -0.000001105 0.000103035 23 1 -0.000057510 0.000037816 0.000015973 24 1 -0.000061720 -0.000068105 0.000079100 25 6 -0.000008501 -0.000151078 -0.000172015 26 1 -0.000065143 0.000042401 -0.000022389 27 1 -0.000086917 0.000054308 0.000202111 28 6 0.000115032 -0.000034803 -0.000220579 29 1 -0.000023110 0.000068653 0.000066482 30 1 0.000026604 -0.000003378 0.000040444 31 6 0.000212672 -0.000195245 0.000006454 32 1 0.000013634 -0.000035561 0.000021137 33 6 -0.000047002 -0.000023288 -0.000045936 34 6 -0.000289562 0.000545825 0.000069305 35 1 0.000360427 -0.000254017 -0.000042771 36 1 0.000013305 -0.000005504 0.000011110 37 1 -0.000099460 -0.000031722 0.000080567 38 6 0.000057962 -0.000244654 0.000408616 39 1 0.000081112 0.000358406 -0.000476930 40 7 0.000336187 -0.000096175 0.000166858 41 1 -0.000247095 0.000059082 -0.000227611 42 1 -0.000012899 0.000066578 0.000025470 43 1 -0.000077848 -0.000013936 0.000056940 44 1 -0.000070241 -0.000074621 0.000021902 45 1 -0.000111412 -0.000119394 -0.000028629 46 6 -0.000200776 -0.000241931 0.000078817 47 1 -0.000003346 0.000115871 0.000012474 48 1 0.000043517 0.000021856 -0.000029322 49 6 0.000066254 0.001179064 -0.000176022 50 6 -0.000052222 0.001595689 0.000795903 51 1 0.000767815 -0.001715000 -0.001604828 52 1 -0.000813951 0.000332399 -0.000270605 53 1 -0.000113415 -0.000383971 0.001250783 54 6 0.000415818 -0.000749470 0.000029334 55 1 -0.000510936 -0.000376254 -0.000079623 56 6 0.000208436 0.000174480 -0.000054262 57 1 -0.000069700 -0.000091432 0.000138960 58 1 0.000108318 0.000038172 0.000050770 59 17 -0.000004803 0.000048984 -0.000096736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715000 RMS 0.000314602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt504 Step number 1 out of a maximum of 20 Point Number: 504 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14167 NET REACTION COORDINATE UP TO THIS POINT = 71.50987 # OF POINTS ALONG THE PATH = 504 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.669993 0.004185 -0.353507 2 6 0 -2.419604 0.941117 -0.499123 3 6 0 -1.197187 0.546685 0.365480 4 6 0 -0.813721 -0.911775 0.080111 5 6 0 -2.010535 -1.843653 0.307541 6 6 0 -3.196722 -1.447234 -0.558384 7 1 0 -2.098425 0.772789 -1.538456 8 1 0 -0.498924 -1.006891 -0.965132 9 1 0 0.028880 -1.218099 0.706964 10 1 0 -1.692822 -2.862503 0.062802 11 1 0 -2.288953 -1.867810 1.366298 12 1 0 -2.917407 -1.575197 -1.613438 13 6 0 -4.661754 0.325404 -1.483304 14 1 0 -4.172368 0.339537 -2.462874 15 1 0 -5.432709 -0.448872 -1.509234 16 1 0 -5.171191 1.282132 -1.337553 17 6 0 -4.426567 0.145457 0.973961 18 1 0 -4.757685 1.173403 1.150603 19 1 0 -5.319952 -0.482293 0.929774 20 1 0 -3.854304 -0.177186 1.844043 21 6 0 -1.334188 0.778818 1.870077 22 1 0 -0.355622 0.786710 2.356824 23 1 0 -1.846234 1.708232 2.127916 24 1 0 -1.893391 -0.033625 2.330854 25 6 0 -2.741098 2.421226 -0.377601 26 1 0 -3.547939 2.718503 -1.049241 27 1 0 -3.052020 2.694918 0.634125 28 6 0 -1.494595 3.284550 -0.794294 29 1 0 -1.310077 3.104304 -1.856305 30 1 0 -1.700331 4.342782 -0.625645 31 6 0 0.103908 1.464656 -0.232671 32 1 0 0.032501 1.241270 -1.300900 33 6 0 -0.389202 2.789340 0.028706 34 6 0 0.065419 3.598466 1.168473 35 1 0 -0.721892 4.250430 1.552218 36 1 0 0.532886 3.023544 1.966559 37 1 0 0.840709 4.269245 0.759401 38 6 0 1.483194 1.078917 0.322243 39 1 0 1.392569 0.491182 1.239171 40 7 0 -6.422173 -3.157332 -0.129139 41 1 0 -7.084540 -3.030211 -0.887097 42 1 0 -6.080560 -4.109689 -0.201036 43 1 0 -6.954139 -3.105357 0.732977 44 1 0 -4.049857 -2.111170 -0.378347 45 1 0 2.031483 1.983681 0.599411 46 6 0 2.325854 0.291441 -0.694300 47 1 0 1.813541 -0.638350 -0.953579 48 1 0 2.406473 0.878304 -1.618769 49 6 0 3.712759 -0.024658 -0.182132 50 6 0 4.693694 1.112263 -0.208309 51 1 0 4.386747 1.931764 0.448636 52 1 0 5.698963 0.816453 0.090618 53 1 0 4.760213 1.525253 -1.220215 54 6 0 3.983209 -1.270998 0.238378 55 1 0 3.197334 -2.021757 0.165072 56 6 0 5.270327 -1.779563 0.782958 57 1 0 5.120215 -2.294952 1.733239 58 1 0 6.022546 -1.005491 0.921219 59 17 0 5.987317 -3.010598 -0.328209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548439 0.1068520 0.0878486 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8049033620 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000042 -0.000010 0.000154 Rot= 1.000000 0.000039 0.000012 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98401213 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19213380D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163914 0.000037711 0.000068755 2 6 0.000109765 -0.000057594 0.000014826 3 6 -0.000039062 0.000043797 -0.000035574 4 6 0.000115000 0.000011651 0.000263762 5 6 -0.000042575 -0.000099850 0.000191866 6 6 0.000018561 -0.000098097 0.000136106 7 1 0.000007454 0.000005806 0.000041077 8 1 0.000014693 -0.000042660 -0.000139149 9 1 -0.000114620 0.000014778 -0.000100594 10 1 -0.000068617 0.000188506 0.000011293 11 1 0.000008171 -0.000024757 -0.000227457 12 1 -0.000014599 0.000006428 0.000014922 13 6 -0.000147460 -0.000022884 -0.000109834 14 1 0.000008885 -0.000000701 0.000015502 15 1 0.000009488 0.000020906 -0.000027125 16 1 0.000043351 -0.000076741 0.000027709 17 6 0.000000787 0.000201535 0.000005883 18 1 0.000068345 -0.000127492 0.000009819 19 1 -0.000068276 -0.000071775 0.000011720 20 1 -0.000038656 0.000001710 -0.000061087 21 6 -0.000087999 0.000064410 0.000068974 22 1 -0.000028587 0.000002965 -0.000048789 23 1 0.000039216 -0.000057415 -0.000005240 24 1 0.000036924 0.000045718 -0.000041157 25 6 0.000012042 0.000089181 -0.000017067 26 1 0.000011896 0.000011943 0.000012234 27 1 0.000031139 -0.000021616 -0.000048904 28 6 -0.000118905 -0.000033174 0.000105604 29 1 0.000039001 -0.000069274 -0.000148957 30 1 -0.000064346 0.000088636 0.000006958 31 6 -0.000106265 0.000048754 -0.000017275 32 1 -0.000005505 0.000003116 -0.000017508 33 6 0.000047587 0.000059975 0.000029441 34 6 0.000078255 -0.000263340 -0.000117239 35 1 -0.000231834 0.000138288 0.000085329 36 1 0.000072941 -0.000023289 0.000007785 37 1 0.000059626 0.000061434 -0.000039680 38 6 -0.000080450 0.000251022 -0.000164024 39 1 -0.000041936 -0.000225690 0.000358582 40 7 -0.000258746 0.000110745 -0.000060350 41 1 0.000180408 -0.000037829 0.000175600 42 1 0.000027057 -0.000053138 -0.000023220 43 1 0.000048550 -0.000005976 -0.000069865 44 1 0.000049601 0.000042403 -0.000024050 45 1 0.000108891 0.000103413 0.000016324 46 6 0.000121863 0.000074775 0.000036464 47 1 -0.000046527 -0.000134707 -0.000031527 48 1 0.000019109 0.000007183 -0.000052489 49 6 0.000029715 -0.001144194 0.000322405 50 6 0.000603872 -0.000927572 -0.000440720 51 1 -0.000344463 0.000671998 0.000769752 52 1 -0.000381657 0.000222016 -0.000036624 53 1 0.000189964 0.000108919 -0.000260338 54 6 -0.000355590 0.000733000 -0.000296577 55 1 0.000401379 0.000313963 0.000038823 56 6 -0.000001677 -0.000087790 0.000276242 57 1 0.000061991 0.000170202 -0.000246976 58 1 -0.000344357 -0.000197899 -0.000080054 59 17 0.000193267 -0.000051432 -0.000134307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144194 RMS 0.000199162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt505 Step number 1 out of a maximum of 20 Point Number: 505 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13132 NET REACTION COORDINATE UP TO THIS POINT = 71.64118 # OF POINTS ALONG THE PATH = 505 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.669297 0.004243 -0.353719 2 6 0 -2.418803 0.940721 -0.499637 3 6 0 -1.197368 0.547402 0.366167 4 6 0 -0.813496 -0.911317 0.083041 5 6 0 -2.010661 -1.842695 0.311158 6 6 0 -3.195901 -1.447612 -0.556011 7 1 0 -2.096852 0.771229 -1.538438 8 1 0 -0.498240 -1.008410 -0.962270 9 1 0 0.028331 -1.217023 0.710613 10 1 0 -1.693201 -2.861472 0.068287 11 1 0 -2.290228 -1.865312 1.369196 12 1 0 -2.915806 -1.577290 -1.610643 13 6 0 -4.660848 0.322822 -1.485444 14 1 0 -4.169674 0.335254 -2.464323 15 1 0 -5.431163 -0.451898 -1.511451 16 1 0 -5.170516 1.279326 -1.341705 17 6 0 -4.427246 0.147182 0.972817 18 1 0 -4.757377 1.175059 1.148607 19 1 0 -5.321083 -0.480417 0.928505 20 1 0 -3.856441 -0.175739 1.842852 21 6 0 -1.336306 0.781615 1.870354 22 1 0 -0.358327 0.792809 2.358193 23 1 0 -1.850591 1.710314 2.125930 24 1 0 -1.894211 -0.031016 2.331818 25 6 0 -2.741027 2.421020 -0.380105 26 1 0 -3.547318 2.717093 -1.052946 27 1 0 -3.052839 2.695979 0.630846 28 6 0 -1.494745 3.283790 -0.797202 29 1 0 -1.308469 3.099839 -1.859014 30 1 0 -1.701692 4.342715 -0.632141 31 6 0 0.103600 1.465262 -0.231492 32 1 0 0.032951 1.240962 -1.299462 33 6 0 -0.389723 2.790345 0.027868 34 6 0 0.063430 3.600698 1.166972 35 1 0 -0.724772 4.254947 1.547522 36 1 0 0.529180 3.027385 1.967189 37 1 0 0.840199 4.270024 0.757460 38 6 0 1.482800 1.080100 0.324760 39 1 0 1.391095 0.491602 1.242594 40 7 0 -6.421758 -3.157290 -0.128483 41 1 0 -7.083477 -3.030628 -0.886117 42 1 0 -6.079538 -4.109661 -0.199791 43 1 0 -6.953348 -3.104774 0.733570 44 1 0 -4.049166 -2.111103 -0.376001 45 1 0 2.031459 1.984957 0.602359 46 6 0 2.325828 0.291773 -0.692182 47 1 0 1.812484 -0.637719 -0.952022 48 1 0 2.407383 0.879158 -1.616531 49 6 0 3.712486 -0.026930 -0.181087 50 6 0 4.692627 1.111992 -0.199954 51 1 0 4.388774 1.922266 0.477876 52 1 0 5.699540 0.814227 0.087790 53 1 0 4.752806 1.541654 -1.206874 54 6 0 3.982905 -1.272677 0.235571 55 1 0 3.198917 -2.023176 0.158848 56 6 0 5.268750 -1.783465 0.780711 57 1 0 5.117420 -2.300835 1.728126 58 1 0 6.018582 -1.009889 0.921466 59 17 0 5.989822 -3.010643 -0.332150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3547513 0.1068387 0.0878354 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.7690916611 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000109 0.000029 0.000185 Rot= 1.000000 0.000025 0.000024 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98400918 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19187721D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174349 -0.000195293 -0.000171059 2 6 -0.000190667 0.000052136 -0.000035756 3 6 0.000052166 0.000113309 0.000120085 4 6 -0.000066915 -0.000023472 -0.000022753 5 6 0.000000981 0.000130697 0.000083933 6 6 -0.000039564 0.000045723 -0.000019189 7 1 -0.000001739 0.000008692 -0.000024945 8 1 -0.000040946 0.000027375 0.000086729 9 1 0.000071773 -0.000013740 0.000024263 10 1 0.000059861 -0.000147358 -0.000063677 11 1 0.000001540 -0.000008862 0.000067009 12 1 -0.000011277 0.000034945 -0.000004518 13 6 0.000417985 -0.000112023 -0.000028513 14 1 -0.000079446 0.000057500 0.000080966 15 1 -0.000019460 -0.000043404 0.000057497 16 1 -0.000073935 0.000120522 0.000012554 17 6 -0.000216797 -0.000118386 -0.000382011 18 1 -0.000058235 0.000153818 0.000055510 19 1 0.000056179 0.000081874 -0.000040715 20 1 0.000247403 -0.000088212 0.000355053 21 6 0.000023592 0.000128490 -0.000009712 22 1 -0.000018271 -0.000039214 -0.000050258 23 1 0.000013654 -0.000004637 0.000007126 24 1 -0.000033843 -0.000071880 0.000034699 25 6 0.000042119 -0.000063382 -0.000134458 26 1 -0.000008894 -0.000008326 0.000025686 27 1 0.000000381 -0.000008513 0.000032950 28 6 0.000151360 0.000012438 -0.000335956 29 1 -0.000079796 0.000120195 0.000278874 30 1 0.000082759 -0.000138683 0.000023496 31 6 0.000064535 0.000034112 0.000073462 32 1 0.000043401 -0.000022214 -0.000093302 33 6 -0.000158755 0.000009333 -0.000038651 34 6 -0.000224086 0.000369964 -0.000048201 35 1 0.000235978 -0.000217123 -0.000046621 36 1 0.000054915 -0.000057479 0.000001317 37 1 -0.000056821 -0.000018525 0.000058092 38 6 0.000111974 -0.000239940 0.000217753 39 1 0.000074118 0.000215749 -0.000322443 40 7 0.000315649 -0.000126041 0.000241458 41 1 -0.000226623 0.000030461 -0.000276958 42 1 -0.000042861 0.000109566 -0.000013175 43 1 -0.000051382 -0.000002658 0.000071399 44 1 -0.000032544 -0.000024809 0.000026962 45 1 -0.000052246 -0.000098618 -0.000070293 46 6 -0.000138727 0.000014036 -0.000005896 47 1 0.000000560 0.000096314 0.000009094 48 1 -0.000044724 -0.000069689 0.000092134 49 6 0.000008539 0.001235394 -0.000166440 50 6 -0.000805334 0.001428586 0.000870811 51 1 0.000494338 -0.001392729 -0.001482260 52 1 0.000244654 -0.000132490 0.000092079 53 1 -0.000146142 -0.000193114 0.000770207 54 6 0.000370996 -0.000847991 0.000149566 55 1 -0.000354268 -0.000250155 -0.000018156 56 6 -0.000316280 -0.000104192 -0.000664780 57 1 -0.000093014 -0.000248913 0.000527744 58 1 0.000540808 0.000544053 0.000172556 59 17 0.000075721 -0.000043217 -0.000150368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482260 RMS 0.000291116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt506 Step number 1 out of a maximum of 20 Point Number: 506 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13989 NET REACTION COORDINATE UP TO THIS POINT = 71.78108 # OF POINTS ALONG THE PATH = 506 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.668786 0.002994 -0.354217 2 6 0 -2.418849 0.940467 -0.499979 3 6 0 -1.197701 0.548538 0.367522 4 6 0 -0.813418 -0.910690 0.086674 5 6 0 -2.010441 -1.842301 0.314616 6 6 0 -3.195071 -1.448754 -0.554346 7 1 0 -2.095397 0.769651 -1.538227 8 1 0 -0.497247 -1.009217 -0.958111 9 1 0 0.027996 -1.215295 0.715630 10 1 0 -1.691880 -2.861408 0.073495 11 1 0 -2.291374 -1.863538 1.372251 12 1 0 -2.913969 -1.579384 -1.608513 13 6 0 -4.658203 0.320755 -1.486839 14 1 0 -4.166888 0.331980 -2.465393 15 1 0 -5.428405 -0.454432 -1.512108 16 1 0 -5.168594 1.277477 -1.344967 17 6 0 -4.428311 0.147888 0.971296 18 1 0 -4.759622 1.176394 1.144146 19 1 0 -5.321729 -0.479764 0.927059 20 1 0 -3.857322 -0.171180 1.844490 21 6 0 -1.337182 0.784459 1.871178 22 1 0 -0.359397 0.796474 2.358604 23 1 0 -1.851742 1.713227 2.125542 24 1 0 -1.895133 -0.027851 2.333489 25 6 0 -2.740996 2.420781 -0.382546 26 1 0 -3.546877 2.715812 -1.056235 27 1 0 -3.053633 2.696694 0.627833 28 6 0 -1.494418 3.283390 -0.799470 29 1 0 -1.308172 3.099828 -1.860597 30 1 0 -1.701062 4.342033 -0.634609 31 6 0 0.103723 1.465756 -0.231427 32 1 0 0.034025 1.239699 -1.299508 33 6 0 -0.390082 2.790691 0.026418 34 6 0 0.062912 3.602291 1.164724 35 1 0 -0.724710 4.256789 1.543956 36 1 0 0.527798 3.029496 1.965802 37 1 0 0.840475 4.270541 0.755565 38 6 0 1.482788 1.081382 0.325200 39 1 0 1.391780 0.494520 1.243201 40 7 0 -6.420623 -3.157023 -0.127803 41 1 0 -7.083458 -3.030938 -0.885347 42 1 0 -6.078784 -4.109346 -0.198873 43 1 0 -6.951846 -3.103778 0.734679 44 1 0 -4.048360 -2.112177 -0.373825 45 1 0 2.030970 1.986600 0.601443 46 6 0 2.324992 0.292464 -0.690764 47 1 0 1.810989 -0.636432 -0.950521 48 1 0 2.406905 0.879185 -1.614881 49 6 0 3.710946 -0.026311 -0.178038 50 6 0 4.691103 1.111951 -0.189925 51 1 0 4.395439 1.913289 0.494189 52 1 0 5.700514 0.808644 0.086543 53 1 0 4.742126 1.552729 -1.191377 54 6 0 3.981785 -1.275932 0.232074 55 1 0 3.197849 -2.027192 0.149618 56 6 0 5.266816 -1.786841 0.778542 57 1 0 5.112056 -2.309349 1.724610 58 1 0 6.017423 -1.011878 0.926551 59 17 0 5.991336 -3.010234 -0.335945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3546742 0.1068527 0.0878399 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.8192467781 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000029 -0.000019 0.000164 Rot= 1.000000 0.000030 0.000016 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98401930 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19140550D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082728 0.000195998 0.000121897 2 6 0.000221909 -0.000191398 0.000020950 3 6 -0.000040306 -0.000008614 -0.000150512 4 6 0.000003808 0.000016493 0.000059671 5 6 0.000008858 0.000056850 0.000022388 6 6 0.000095325 -0.000026322 0.000094842 7 1 -0.000052413 0.000023716 0.000038319 8 1 -0.000004548 0.000035708 0.000028119 9 1 -0.000005161 0.000002503 -0.000047025 10 1 -0.000016314 -0.000006406 -0.000037171 11 1 -0.000000613 -0.000019448 0.000111602 12 1 -0.000013965 -0.000019292 -0.000039285 13 6 -0.000282679 -0.000178593 -0.000126846 14 1 0.000040575 0.000035135 -0.000024214 15 1 0.000004563 0.000098905 -0.000034232 16 1 0.000027000 -0.000044958 0.000029374 17 6 0.000326384 0.000200583 0.000378376 18 1 0.000024134 -0.000101449 -0.000022294 19 1 -0.000032780 -0.000117304 0.000052318 20 1 -0.000312504 0.000036433 -0.000484531 21 6 -0.000172489 0.000083821 -0.000072563 22 1 0.000163013 -0.000045244 0.000106347 23 1 -0.000008793 0.000059229 0.000028347 24 1 0.000034406 -0.000020118 -0.000004583 25 6 -0.000047799 -0.000052896 -0.000098420 26 1 -0.000023335 0.000041808 -0.000001743 27 1 -0.000009390 0.000019724 0.000066073 28 6 -0.000090541 -0.000021075 0.000025951 29 1 0.000047826 -0.000035841 -0.000164370 30 1 -0.000032012 0.000090696 0.000049429 31 6 -0.000003433 -0.000144247 -0.000140705 32 1 -0.000066965 0.000062327 0.000174809 33 6 0.000066528 0.000021785 -0.000070005 34 6 0.000000659 0.000013062 -0.000075301 35 1 -0.000101705 0.000072947 0.000120451 36 1 0.000055381 -0.000070704 0.000022354 37 1 0.000011021 0.000045439 -0.000035559 38 6 -0.000135801 0.000114775 0.000025497 39 1 -0.000018582 -0.000076813 0.000119742 40 7 -0.000181375 0.000125480 -0.000003234 41 1 0.000106970 -0.000017769 0.000093946 42 1 0.000015524 -0.000061256 0.000003533 43 1 0.000050976 -0.000036707 -0.000069422 44 1 -0.000001788 -0.000001027 -0.000032535 45 1 0.000075022 0.000061487 -0.000024717 46 6 0.000099318 -0.000050432 0.000225915 47 1 0.000017981 -0.000064937 0.000008844 48 1 0.000055050 0.000123216 -0.000206289 49 6 0.000083443 -0.000989961 0.000208484 50 6 0.000469336 -0.000739750 -0.000465299 51 1 -0.000446582 0.000663739 0.000749104 52 1 -0.000297345 0.000152418 -0.000174078 53 1 0.000220629 -0.000096532 0.000010226 54 6 -0.000267590 0.000745590 -0.000314766 55 1 0.000163889 0.000179250 0.000016127 56 6 0.000431064 0.000110589 0.000664947 57 1 0.000132122 0.000376951 -0.000390465 58 1 -0.000648107 -0.000631116 -0.000147585 59 17 0.000179472 0.000003553 -0.000220236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989961 RMS 0.000208163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt507 Step number 1 out of a maximum of 20 Point Number: 507 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13505 NET REACTION COORDINATE UP TO THIS POINT = 71.91613 # OF POINTS ALONG THE PATH = 507 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.668538 0.003131 -0.355067 2 6 0 -2.417994 0.939579 -0.500817 3 6 0 -1.197778 0.549074 0.368215 4 6 0 -0.813206 -0.910478 0.090024 5 6 0 -2.010430 -1.841469 0.318321 6 6 0 -3.194146 -1.449134 -0.552352 7 1 0 -2.094569 0.767722 -1.538705 8 1 0 -0.495571 -1.009975 -0.953910 9 1 0 0.027697 -1.213884 0.720405 10 1 0 -1.691924 -2.861190 0.079419 11 1 0 -2.291752 -1.860794 1.376360 12 1 0 -2.912126 -1.582058 -1.606155 13 6 0 -4.657725 0.318009 -1.489646 14 1 0 -4.164490 0.327968 -2.467569 15 1 0 -5.427383 -0.457159 -1.514961 16 1 0 -5.168319 1.274691 -1.349899 17 6 0 -4.428860 0.149465 0.969631 18 1 0 -4.760429 1.177823 1.141726 19 1 0 -5.322305 -0.479117 0.925266 20 1 0 -3.859880 -0.171200 1.841044 21 6 0 -1.338683 0.787993 1.871569 22 1 0 -0.361261 0.801550 2.360911 23 1 0 -1.854359 1.717234 2.123381 24 1 0 -1.896635 -0.023658 2.335326 25 6 0 -2.741190 2.419915 -0.385219 26 1 0 -3.546335 2.714205 -1.060254 27 1 0 -3.055186 2.696816 0.624576 28 6 0 -1.494508 3.283316 -0.801040 29 1 0 -1.307075 3.100203 -1.862281 30 1 0 -1.701647 4.341804 -0.635692 31 6 0 0.103172 1.465760 -0.230557 32 1 0 0.032812 1.240033 -1.297816 33 6 0 -0.390382 2.791420 0.025733 34 6 0 0.062252 3.604716 1.163144 35 1 0 -0.724863 4.261087 1.540929 36 1 0 0.525988 3.032678 1.965394 37 1 0 0.840763 4.271578 0.753134 38 6 0 1.482531 1.082703 0.326242 39 1 0 1.391420 0.496714 1.244963 40 7 0 -6.420512 -3.157000 -0.126484 41 1 0 -7.083503 -3.031798 -0.883659 42 1 0 -6.077510 -4.109109 -0.196858 43 1 0 -6.951500 -3.104308 0.736011 44 1 0 -4.047665 -2.112379 -0.371784 45 1 0 2.030383 1.988531 0.601490 46 6 0 2.325324 0.292748 -0.689117 47 1 0 1.810191 -0.635550 -0.949296 48 1 0 2.408817 0.880332 -1.613640 49 6 0 3.710623 -0.028682 -0.176389 50 6 0 4.689691 1.111131 -0.180817 51 1 0 4.396195 1.903303 0.521344 52 1 0 5.701116 0.805911 0.083753 53 1 0 4.734096 1.564796 -1.176397 54 6 0 3.981190 -1.277980 0.229760 55 1 0 3.197868 -2.029048 0.142454 56 6 0 5.265486 -1.790436 0.777700 57 1 0 5.109669 -2.314096 1.720908 58 1 0 6.013259 -1.017200 0.927290 59 17 0 5.993414 -3.009620 -0.340343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3545810 0.1068419 0.0878295 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.7597783372 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000096 0.000020 0.000200 Rot= 1.000000 0.000024 0.000022 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98401983 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19151823D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031074 -0.000212394 -0.000110784 2 6 -0.000211578 0.000098921 -0.000016244 3 6 0.000045757 0.000094061 0.000090579 4 6 0.000114425 0.000090606 0.000273707 5 6 -0.000011077 -0.000005263 0.000297638 6 6 -0.000083420 -0.000085170 0.000033301 7 1 0.000072012 0.000003961 -0.000034877 8 1 0.000002763 -0.000043602 -0.000164195 9 1 -0.000055358 -0.000003071 -0.000074430 10 1 -0.000029536 0.000039095 -0.000047910 11 1 0.000008710 -0.000017220 -0.000182949 12 1 -0.000018456 0.000061004 0.000054503 13 6 0.000430215 0.000015693 -0.000094572 14 1 -0.000092397 0.000047074 0.000106481 15 1 -0.000102226 -0.000111852 0.000040992 16 1 -0.000049103 0.000084503 0.000025242 17 6 -0.000652577 -0.000043030 -0.000653233 18 1 0.000034578 -0.000043004 0.000066339 19 1 0.000152370 0.000189555 -0.000040442 20 1 0.000458982 -0.000103937 0.000656399 21 6 -0.000109691 0.000100195 0.000120926 22 1 -0.000112645 -0.000030779 -0.000140395 23 1 0.000111444 -0.000130256 -0.000005360 24 1 0.000034143 0.000036564 -0.000059404 25 6 0.000064062 0.000062543 -0.000096495 26 1 0.000016215 -0.000011718 0.000028081 27 1 0.000001690 -0.000024428 -0.000002935 28 6 -0.000018468 -0.000042539 -0.000013406 29 1 0.000004918 -0.000025955 -0.000019221 30 1 -0.000060892 0.000081313 -0.000023203 31 6 0.000016021 0.000200513 0.000247866 32 1 0.000048328 -0.000131227 -0.000360643 33 6 -0.000079427 0.000056550 0.000027974 34 6 -0.000019361 0.000072807 -0.000156053 35 1 -0.000016917 -0.000076596 0.000029780 36 1 0.000093205 -0.000053629 0.000041635 37 1 -0.000015497 -0.000013759 0.000013099 38 6 0.000047456 -0.000038332 0.000035723 39 1 0.000021515 -0.000039029 0.000056245 40 7 0.000080256 -0.000047728 0.000149813 41 1 -0.000034308 -0.000026463 -0.000101670 42 1 -0.000031661 0.000062355 -0.000065191 43 1 -0.000022829 0.000020024 0.000042138 44 1 0.000035512 0.000027587 -0.000008050 45 1 0.000034486 -0.000000100 -0.000040376 46 6 -0.000070932 0.000140275 -0.000251094 47 1 0.000031638 0.000023933 -0.000034204 48 1 -0.000033762 -0.000222214 0.000260996 49 6 -0.000076432 0.000932575 -0.000131544 50 6 -0.000553345 0.000740809 0.001370989 51 1 0.000389575 -0.001009154 -0.001192999 52 1 0.000039286 -0.000028136 0.000056593 53 1 0.000010178 0.000215624 -0.000015403 54 6 0.000108871 -0.000967054 0.000158065 55 1 0.000086728 0.000019440 0.000097982 56 6 -0.000737594 -0.000499143 -0.000992997 57 1 -0.000035404 -0.000302564 0.000522898 58 1 0.000746631 0.000785842 0.000204867 59 17 0.000023994 0.000085922 0.000019426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370989 RMS 0.000277324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt508 Step number 1 out of a maximum of 20 Point Number: 508 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13838 NET REACTION COORDINATE UP TO THIS POINT = 72.05452 # OF POINTS ALONG THE PATH = 508 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.668123 0.002365 -0.355242 2 6 0 -2.418173 0.939621 -0.501199 3 6 0 -1.198111 0.550265 0.368924 4 6 0 -0.812921 -0.909493 0.092671 5 6 0 -2.010277 -1.840673 0.321674 6 6 0 -3.193573 -1.449897 -0.550306 7 1 0 -2.092703 0.766594 -1.538496 8 1 0 -0.495532 -1.011143 -0.951637 9 1 0 0.027451 -1.212431 0.723385 10 1 0 -1.691641 -2.860260 0.083619 11 1 0 -2.292945 -1.859187 1.378869 12 1 0 -2.910538 -1.583269 -1.603515 13 6 0 -4.655700 0.316249 -1.490899 14 1 0 -4.162192 0.325062 -2.468371 15 1 0 -5.425194 -0.459745 -1.515717 16 1 0 -5.167136 1.272975 -1.352942 17 6 0 -4.430155 0.150300 0.968404 18 1 0 -4.761254 1.178872 1.138428 19 1 0 -5.323367 -0.477213 0.924203 20 1 0 -3.860357 -0.166627 1.843334 21 6 0 -1.340060 0.789738 1.871857 22 1 0 -0.362635 0.804166 2.360334 23 1 0 -1.855516 1.718543 2.123378 24 1 0 -1.897452 -0.022017 2.335570 25 6 0 -2.741315 2.420088 -0.387727 26 1 0 -3.545991 2.713169 -1.063778 27 1 0 -3.056309 2.698086 0.621473 28 6 0 -1.494626 3.282689 -0.804205 29 1 0 -1.305513 3.095835 -1.865075 30 1 0 -1.703029 4.341976 -0.642781 31 6 0 0.103204 1.466611 -0.230218 32 1 0 0.034628 1.238184 -1.298113 33 6 0 -0.390853 2.792310 0.024198 34 6 0 0.061740 3.606438 1.160736 35 1 0 -0.725192 4.263946 1.536807 36 1 0 0.524445 3.035238 1.964381 37 1 0 0.841321 4.271922 0.750673 38 6 0 1.482163 1.083532 0.328046 39 1 0 1.391018 0.497483 1.247052 40 7 0 -6.419947 -3.157167 -0.125290 41 1 0 -7.083543 -3.032669 -0.882136 42 1 0 -6.076732 -4.109164 -0.195746 43 1 0 -6.950325 -3.104109 0.737608 44 1 0 -4.046961 -2.112814 -0.369553 45 1 0 2.030153 1.989379 0.603114 46 6 0 2.324794 0.293402 -0.687106 47 1 0 1.809903 -0.634836 -0.947351 48 1 0 2.408932 0.879932 -1.610985 49 6 0 3.709377 -0.028371 -0.173321 50 6 0 4.687846 1.112006 -0.169661 51 1 0 4.397931 1.897168 0.535578 52 1 0 5.699839 0.804874 0.088725 53 1 0 4.729987 1.577178 -1.161718 54 6 0 3.980828 -1.281193 0.226069 55 1 0 3.199311 -2.032899 0.134788 56 6 0 5.264155 -1.794567 0.773601 57 1 0 5.106082 -2.322887 1.715416 58 1 0 6.012806 -1.019387 0.930520 59 17 0 5.995520 -3.009699 -0.343853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3544820 0.1068395 0.0878197 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.7507415628 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000022 -0.000015 0.000145 Rot= 1.000000 0.000031 0.000018 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98402694 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19104599D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023983 0.000054512 0.000030990 2 6 0.000184479 -0.000131273 -0.000050538 3 6 -0.000070997 0.000023685 -0.000028260 4 6 -0.000198813 -0.000072027 -0.000137486 5 6 -0.000023501 0.000149651 -0.000029579 6 6 0.000145210 0.000133135 0.000079828 7 1 -0.000110532 0.000022907 0.000047113 8 1 -0.000033387 0.000065452 0.000138784 9 1 0.000126857 -0.000008281 0.000041855 10 1 0.000064487 -0.000125516 -0.000040014 11 1 0.000019641 0.000000481 0.000128273 12 1 -0.000003281 -0.000043224 -0.000099073 13 6 -0.000193567 -0.000212406 -0.000066377 14 1 0.000034174 0.000040443 -0.000031459 15 1 0.000035918 0.000133341 -0.000012099 16 1 0.000027700 -0.000038440 0.000046606 17 6 0.000624743 0.000093847 0.000463027 18 1 -0.000094213 0.000168530 0.000008972 19 1 -0.000148284 -0.000215864 0.000040233 20 1 -0.000366604 0.000032780 -0.000542055 21 6 0.000100164 0.000052315 -0.000075709 22 1 0.000070156 -0.000069735 0.000079981 23 1 -0.000100474 0.000172395 0.000037195 24 1 -0.000015548 -0.000057386 0.000020260 25 6 -0.000054260 -0.000055556 -0.000080281 26 1 -0.000015901 0.000016625 0.000021098 27 1 0.000032775 0.000009294 -0.000000987 28 6 0.000069208 0.000011541 -0.000374602 29 1 -0.000121394 0.000128273 0.000299634 30 1 0.000125067 -0.000201061 0.000036024 31 6 0.000056206 -0.000184841 -0.000248301 32 1 -0.000045055 0.000126249 0.000313772 33 6 -0.000024155 0.000033753 -0.000104907 34 6 -0.000081836 0.000165748 0.000007140 35 1 -0.000004394 -0.000038725 0.000071328 36 1 0.000031977 -0.000043871 -0.000044579 37 1 -0.000006605 0.000013943 -0.000017690 38 6 -0.000064863 0.000021453 0.000072676 39 1 -0.000015868 0.000078803 -0.000100373 40 7 0.000022347 -0.000015810 0.000090977 41 1 -0.000011959 -0.000001937 -0.000051140 42 1 -0.000019046 0.000036105 -0.000018222 43 1 -0.000000441 -0.000010030 0.000003732 44 1 -0.000078877 -0.000085521 -0.000005581 45 1 0.000010141 -0.000015378 -0.000034691 46 6 -0.000005396 -0.000159085 0.000385958 47 1 -0.000044687 -0.000047028 -0.000029151 48 1 0.000029709 0.000196855 -0.000271312 49 6 0.000252205 -0.000596939 0.000137609 50 6 -0.000054194 -0.000181262 -0.001244493 51 1 -0.000400518 0.000572542 0.000751579 52 1 0.000292160 -0.000135350 0.000122761 53 1 -0.000024256 -0.000537203 0.000620810 54 6 0.000014264 0.000878566 -0.000294430 55 1 -0.000256734 -0.000087511 -0.000071564 56 6 0.000632157 0.000467455 0.000787832 57 1 0.000053036 0.000268496 -0.000115588 58 1 -0.000634725 -0.000632913 -0.000181952 59 17 0.000245597 -0.000165002 -0.000483555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244493 RMS 0.000236531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt509 Step number 1 out of a maximum of 20 Point Number: 509 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13692 NET REACTION COORDINATE UP TO THIS POINT = 72.19143 # OF POINTS ALONG THE PATH = 509 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.667744 0.002167 -0.355434 2 6 0 -2.417474 0.938819 -0.501588 3 6 0 -1.198417 0.550832 0.369764 4 6 0 -0.813338 -0.909321 0.095617 5 6 0 -2.010330 -1.840186 0.325026 6 6 0 -3.192970 -1.450431 -0.548191 7 1 0 -2.092442 0.764631 -1.538529 8 1 0 -0.494903 -1.011464 -0.947787 9 1 0 0.027556 -1.210464 0.727566 10 1 0 -1.690982 -2.860480 0.089166 11 1 0 -2.293230 -1.856914 1.382565 12 1 0 -2.909629 -1.586297 -1.601310 13 6 0 -4.654407 0.313987 -1.492591 14 1 0 -4.159223 0.321926 -2.469493 15 1 0 -5.423481 -0.461780 -1.517593 16 1 0 -5.165920 1.270480 -1.355975 17 6 0 -4.430667 0.152329 0.967448 18 1 0 -4.764379 1.181380 1.135047 19 1 0 -5.323490 -0.477453 0.923143 20 1 0 -3.862996 -0.164413 1.841661 21 6 0 -1.340856 0.792880 1.872341 22 1 0 -0.363879 0.807115 2.361929 23 1 0 -1.856366 1.722964 2.121470 24 1 0 -1.899574 -0.017720 2.337161 25 6 0 -2.741083 2.419360 -0.390057 26 1 0 -3.545205 2.711727 -1.066997 27 1 0 -3.056385 2.698625 0.618384 28 6 0 -1.494204 3.281891 -0.806575 29 1 0 -1.306308 3.096050 -1.866527 30 1 0 -1.701688 4.340661 -0.644882 31 6 0 0.103041 1.466269 -0.230023 32 1 0 0.034086 1.237995 -1.296972 33 6 0 -0.390948 2.792493 0.022613 34 6 0 0.061119 3.608525 1.158258 35 1 0 -0.725303 4.267182 1.532978 36 1 0 0.523352 3.038320 1.962544 37 1 0 0.840974 4.272877 0.746797 38 6 0 1.482040 1.084458 0.328427 39 1 0 1.390745 0.499705 1.247812 40 7 0 -6.419452 -3.157369 -0.124580 41 1 0 -7.083997 -3.033670 -0.880865 42 1 0 -6.075770 -4.109054 -0.195223 43 1 0 -6.949110 -3.104240 0.739004 44 1 0 -4.046531 -2.113748 -0.366835 45 1 0 2.029674 1.990679 0.602621 46 6 0 2.324901 0.293698 -0.685785 47 1 0 1.808582 -0.633622 -0.947411 48 1 0 2.410602 0.881828 -1.609787 49 6 0 3.708991 -0.029637 -0.170917 50 6 0 4.686756 1.111252 -0.159605 51 1 0 4.397924 1.888582 0.560634 52 1 0 5.699215 0.800608 0.095253 53 1 0 4.724834 1.583263 -1.144535 54 6 0 3.979919 -1.282711 0.224132 55 1 0 3.197618 -2.034541 0.125677 56 6 0 5.262311 -1.797791 0.774687 57 1 0 5.101968 -2.329562 1.713621 58 1 0 6.008615 -1.024908 0.934373 59 17 0 5.997035 -3.008643 -0.349133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3544256 0.1068424 0.0878212 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.7639059387 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000094 -0.000028 0.000247 Rot= 1.000000 0.000024 0.000028 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98402626 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19104213D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003971 -0.000075148 -0.000014026 2 6 -0.000155322 0.000101782 -0.000023370 3 6 0.000094432 -0.000003360 0.000028967 4 6 0.000325937 0.000072244 0.000372155 5 6 0.000035816 -0.000083835 0.000237968 6 6 -0.000116670 -0.000251985 0.000056117 7 1 0.000065172 -0.000005775 -0.000071775 8 1 0.000022860 -0.000038706 -0.000180961 9 1 -0.000204199 -0.000012579 -0.000179804 10 1 -0.000065114 0.000108181 -0.000032976 11 1 0.000012121 -0.000010419 -0.000102260 12 1 -0.000023810 0.000080400 0.000080971 13 6 0.000263521 -0.000084810 -0.000145791 14 1 -0.000083501 0.000051178 0.000084473 15 1 -0.000126574 -0.000100886 0.000011550 16 1 -0.000081417 0.000165226 0.000015816 17 6 -0.000759710 0.000131705 -0.000482941 18 1 0.000190712 -0.000400171 0.000016712 19 1 0.000252378 0.000237809 0.000011103 20 1 0.000313576 -0.000031395 0.000426247 21 6 -0.000250877 0.000158412 0.000027509 22 1 0.000025230 -0.000026098 0.000000182 23 1 0.000113771 -0.000151415 0.000026536 24 1 0.000063153 0.000083357 -0.000062597 25 6 0.000052122 -0.000015781 -0.000169214 26 1 -0.000046751 0.000009343 0.000009624 27 1 -0.000058943 0.000020004 0.000159691 28 6 -0.000106278 0.000001805 0.000293992 29 1 0.000156334 -0.000130288 -0.000458025 30 1 -0.000098365 0.000210265 0.000066823 31 6 0.000002621 0.000177670 0.000211836 32 1 -0.000007086 -0.000109546 -0.000270300 33 6 0.000018800 -0.000027482 0.000020714 34 6 -0.000021559 0.000068389 -0.000294314 35 1 -0.000098196 -0.000030743 0.000084119 36 1 0.000113508 -0.000085406 0.000097740 37 1 0.000017837 0.000010221 0.000024050 38 6 -0.000049723 0.000058426 0.000037126 39 1 -0.000005615 -0.000082523 0.000111782 40 7 -0.000164839 0.000105958 0.000157115 41 1 0.000039956 0.000011356 0.000020234 42 1 0.000017244 -0.000070315 0.000008790 43 1 0.000097110 -0.000041853 -0.000157011 44 1 0.000105970 0.000151724 -0.000043322 45 1 0.000025224 0.000034862 -0.000030448 46 6 0.000120159 0.000168136 -0.000302343 47 1 0.000113838 0.000042590 -0.000008603 48 1 -0.000026858 -0.000211373 0.000232602 49 6 -0.000179809 0.000440716 -0.000090736 50 6 -0.000533952 0.000011583 0.002814334 51 1 0.000240683 -0.000846341 -0.001217207 52 1 0.000022100 0.000044209 -0.000205766 53 1 0.000182986 0.000789239 -0.001165807 54 6 -0.000155417 -0.001041325 0.000155225 55 1 0.000493759 0.000347830 0.000191804 56 6 -0.000860928 -0.000918626 -0.000755463 57 1 0.000051625 0.000010199 0.000025062 58 1 0.000678268 0.000678049 0.000159142 59 17 -0.000051280 0.000305315 0.000186948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814334 RMS 0.000345006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt510 Step number 1 out of a maximum of 20 Point Number: 510 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13912 NET REACTION COORDINATE UP TO THIS POINT = 72.33055 # OF POINTS ALONG THE PATH = 510 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.667604 0.001416 -0.356096 2 6 0 -2.417493 0.938554 -0.502250 3 6 0 -1.197938 0.551739 0.370179 4 6 0 -0.812360 -0.908810 0.097955 5 6 0 -2.009859 -1.839408 0.327935 6 6 0 -3.192078 -1.451162 -0.546726 7 1 0 -2.091316 0.763215 -1.538881 8 1 0 -0.493587 -1.012520 -0.945486 9 1 0 0.027192 -1.210297 0.730097 10 1 0 -1.690903 -2.860047 0.093729 11 1 0 -2.293343 -1.854353 1.385345 12 1 0 -2.907512 -1.587406 -1.599133 13 6 0 -4.653489 0.312001 -1.494284 14 1 0 -4.157820 0.319123 -2.470699 15 1 0 -5.422437 -0.464379 -1.519101 16 1 0 -5.165943 1.268855 -1.359832 17 6 0 -4.431706 0.152349 0.965933 18 1 0 -4.763732 1.180830 1.132797 19 1 0 -5.324188 -0.476242 0.922227 20 1 0 -3.863119 -0.162169 1.841856 21 6 0 -1.341303 0.795641 1.872528 22 1 0 -0.364385 0.810119 2.362804 23 1 0 -1.856431 1.726003 2.120814 24 1 0 -1.900142 -0.014094 2.338482 25 6 0 -2.741568 2.419098 -0.392248 26 1 0 -3.545227 2.710317 -1.070453 27 1 0 -3.058653 2.699227 0.615917 28 6 0 -1.494516 3.282171 -0.807933 29 1 0 -1.304111 3.095141 -1.868643 30 1 0 -1.702959 4.341173 -0.646763 31 6 0 0.102714 1.467237 -0.229914 32 1 0 0.034099 1.237698 -1.297109 33 6 0 -0.391219 2.793362 0.021800 34 6 0 0.061215 3.610431 1.156399 35 1 0 -0.725188 4.269494 1.530645 36 1 0 0.523666 3.041206 1.961612 37 1 0 0.840894 4.274416 0.744054 38 6 0 1.481955 1.086296 0.328636 39 1 0 1.390790 0.502336 1.248832 40 7 0 -6.419037 -3.158090 -0.122768 41 1 0 -7.083302 -3.034431 -0.879056 42 1 0 -6.074032 -4.109506 -0.193259 43 1 0 -6.948642 -3.106576 0.740314 44 1 0 -4.045652 -2.113560 -0.365570 45 1 0 2.029238 1.993199 0.601546 46 6 0 2.325190 0.294801 -0.685200 47 1 0 1.808755 -0.632393 -0.946729 48 1 0 2.411856 0.881702 -1.608979 49 6 0 3.707823 -0.030447 -0.168839 50 6 0 4.685101 1.110583 -0.147774 51 1 0 4.402662 1.877565 0.581308 52 1 0 5.701736 0.796593 0.090152 53 1 0 4.714979 1.603061 -1.129908 54 6 0 3.979435 -1.285758 0.220813 55 1 0 3.199467 -2.037190 0.120197 56 6 0 5.260996 -1.801650 0.770055 57 1 0 5.099286 -2.334966 1.707673 58 1 0 6.008139 -1.027161 0.935663 59 17 0 5.997867 -3.008426 -0.351545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3542905 0.1068502 0.0878157 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.7342582982 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= 0.000024 0.000040 0.000112 Rot= 1.000000 0.000018 0.000011 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98402771 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.19033395D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061694 0.000038243 0.000033649 2 6 0.000112733 -0.000072184 0.000006195 3 6 -0.000153963 0.000015741 0.000061868 4 6 -0.000261109 0.000065324 -0.000100722 5 6 -0.000049038 0.000061473 0.000197415 6 6 0.000133733 0.000134263 0.000117905 7 1 -0.000025167 0.000050722 0.000042214 8 1 -0.000025044 0.000020431 -0.000014091 9 1 0.000237470 -0.000017626 0.000138092 10 1 0.000018790 0.000033481 -0.000035727 11 1 0.000004538 -0.000021611 -0.000110358 12 1 0.000004318 -0.000022911 -0.000111802 13 6 -0.000093575 -0.000047453 -0.000085910 14 1 0.000006493 0.000020819 -0.000042651 15 1 0.000012241 0.000066610 0.000013505 16 1 0.000086363 -0.000116799 0.000076402 17 6 0.000517520 -0.000058099 0.000200709 18 1 -0.000151744 0.000328911 0.000041279 19 1 -0.000178538 -0.000186269 0.000011597 20 1 -0.000157039 -0.000024300 -0.000230231 21 6 0.000027359 0.000075941 0.000096344 22 1 -0.000092706 -0.000016855 -0.000090810 23 1 0.000055789 -0.000058900 -0.000020259 24 1 0.000004409 0.000009198 -0.000088609 25 6 -0.000031926 0.000077248 -0.000052514 26 1 0.000036412 0.000014433 0.000057172 27 1 0.000076314 -0.000055238 -0.000116151 28 6 0.000024976 -0.000139793 -0.000395922 29 1 -0.000141896 0.000106939 0.000359891 30 1 -0.000003363 -0.000009404 -0.000018531 31 6 0.000141011 -0.000158716 -0.000135039 32 1 -0.000010780 0.000014819 0.000017382 33 6 -0.000151698 0.000188161 0.000001209 34 6 -0.000010567 0.000060995 -0.000068181 35 1 -0.000067236 -0.000046506 0.000062524 36 1 0.000051999 -0.000018127 -0.000059189 37 1 0.000029324 0.000014687 0.000021697 38 6 0.000003165 0.000008061 0.000022593 39 1 0.000044971 0.000002655 -0.000032240 40 7 0.000245763 -0.000123542 -0.000011848 41 1 -0.000042965 -0.000034867 -0.000101291 42 1 -0.000039138 0.000094153 -0.000106871 43 1 -0.000172737 0.000072052 0.000245190 44 1 -0.000104901 -0.000156701 0.000017111 45 1 0.000024853 -0.000026588 -0.000010811 46 6 -0.000199303 -0.000219893 0.000321208 47 1 0.000005147 0.000020762 -0.000019675 48 1 0.000069639 0.000098628 -0.000103830 49 6 0.000231021 -0.000051579 0.000066728 50 6 0.000704727 0.000752192 -0.002278449 51 1 -0.000147737 0.000198614 0.000500695 52 1 -0.000697354 0.000300290 -0.000101385 53 1 0.000011545 -0.001344320 0.002072986 54 6 0.000137128 0.000577868 -0.000189697 55 1 -0.000437134 -0.000365682 -0.000106694 56 6 0.000546021 0.000704407 0.000612549 57 1 -0.000018508 -0.000026911 0.000244426 58 1 -0.000534127 -0.000468771 -0.000211347 59 17 0.000331826 -0.000338474 -0.000609699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278449 RMS 0.000322754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt511 Step number 1 out of a maximum of 20 Point Number: 511 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13701 NET REACTION COORDINATE UP TO THIS POINT = 72.46756 # OF POINTS ALONG THE PATH = 511 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.667302 0.001469 -0.356075 2 6 0 -2.417440 0.938595 -0.502524 3 6 0 -1.198938 0.552622 0.370498 4 6 0 -0.812991 -0.908059 0.099882 5 6 0 -2.010248 -1.838537 0.330621 6 6 0 -3.191873 -1.451329 -0.544990 7 1 0 -2.090564 0.762841 -1.538805 8 1 0 -0.494190 -1.013166 -0.943412 9 1 0 0.027244 -1.207987 0.733018 10 1 0 -1.690836 -2.859025 0.097460 11 1 0 -2.294787 -1.852803 1.387373 12 1 0 -2.906857 -1.589129 -1.597244 13 6 0 -4.652735 0.310528 -1.495231 14 1 0 -4.156458 0.316983 -2.471363 15 1 0 -5.421487 -0.465998 -1.519845 16 1 0 -5.164982 1.267010 -1.361364 17 6 0 -4.431304 0.153991 0.965696 18 1 0 -4.765045 1.183112 1.130489 19 1 0 -5.323665 -0.475666 0.922706 20 1 0 -3.863133 -0.159207 1.841794 21 6 0 -1.342412 0.797259 1.872483 22 1 0 -0.365506 0.811849 2.361905 23 1 0 -1.856921 1.727491 2.120805 24 1 0 -1.901308 -0.012527 2.337861 25 6 0 -2.741645 2.419201 -0.393820 26 1 0 -3.545285 2.709649 -1.072265 27 1 0 -3.058257 2.699782 0.613787 28 6 0 -1.495067 3.281561 -0.810899 29 1 0 -1.305378 3.092478 -1.870683 30 1 0 -1.704154 4.341134 -0.652685 31 6 0 0.102737 1.467387 -0.230319 32 1 0 0.034800 1.236214 -1.297522 33 6 0 -0.391779 2.794171 0.019673 34 6 0 0.060747 3.612003 1.153527 35 1 0 -0.725702 4.270957 1.527432 36 1 0 0.523972 3.043606 1.958404 37 1 0 0.840214 4.275909 0.740495 38 6 0 1.481824 1.086987 0.329383 39 1 0 1.390965 0.504362 1.250178 40 7 0 -6.418289 -3.158939 -0.122273 41 1 0 -7.083638 -3.035544 -0.878099 42 1 0 -6.074259 -4.110495 -0.193570 43 1 0 -6.947137 -3.106315 0.742210 44 1 0 -4.045407 -2.114342 -0.363199 45 1 0 2.028823 1.994349 0.600961 46 6 0 2.325454 0.294099 -0.682492 47 1 0 1.809298 -0.632985 -0.943630 48 1 0 2.413764 0.880572 -1.606722 49 6 0 3.708103 -0.030790 -0.165411 50 6 0 4.683103 1.112580 -0.138701 51 1 0 4.405621 1.868004 0.609129 52 1 0 5.701483 0.796325 0.085136 53 1 0 4.701461 1.610474 -1.109969 54 6 0 3.979451 -1.287527 0.219557 55 1 0 3.199107 -2.040641 0.112032 56 6 0 5.260271 -1.804608 0.770989 57 1 0 5.097330 -2.343387 1.706558 58 1 0 6.005281 -1.031518 0.938541 59 17 0 5.999853 -3.008835 -0.356382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541722 0.1068407 0.0878027 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.6754705875 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_41114733/Gau-2033288.chk" B after Tr= -0.000091 -0.000061 0.000199 Rot= 1.000000 0.000018 0.000020 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98402790 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18993754D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001875 -0.000058262 -0.000083596 2 6 0.000011075 0.000001667 -0.000152620 3 6 0.000163741 0.000007313 -0.000001476 4 6 0.000115247 0.000013365 0.000190218 5 6 0.000021972 0.000087002 0.000024552 6 6 -0.000028307 -0.000114286 0.000057398 7 1 -0.000050224 0.000007070 -0.000000537 8 1 0.000002572 0.000040403 0.000000056 9 1 -0.000110643 0.000015963 -0.000132005 10 1 0.000038029 -0.000122817 -0.000057727 11 1 0.000016182 0.000001550 0.000136351 12 1 -0.000030921 0.000028580 -0.000018643 13 6 0.000084684 -0.000226419 0.000000124 14 1 -0.000001224 0.000027060 -0.000017780 15 1 0.000005130 0.000046750 0.000029786 16 1 -0.000093948 0.000162589 0.000047873 17 6 -0.000221650 0.000210546 -0.000047474 18 1 0.000063715 -0.000170854 0.000034798 19 1 0.000045430 0.000004301 0.000018877 20 1 -0.000000034 -0.000008994 0.000005732 21 6 0.000054077 0.000002865 -0.000095168 22 1 0.000100492 -0.000063415 0.000092114 23 1 -0.000104508 0.000149560 0.000004426 24 1 -0.000012457 -0.000031428 0.000052225 25 6 -0.000049218 -0.000103032 -0.000270388 26 1 -0.000031857 0.000023919 0.000057760 27 1 -0.000047446 0.000067200 0.000187562 28 6 -0.000021427 0.000117755 -0.000105596 29 1 0.000007347 0.000021092 -0.000051898 30 1 0.000093369 -0.000164508 0.000088050 31 6 -0.000022336 0.000014572 -0.000226390 32 1 -0.000031132 0.000077490 0.000223083 33 6 0.000097553 -0.000193364 -0.000112671 34 6 -0.000028991 0.000203635 -0.000279438 35 1 -0.000114292 0.000024829 0.000128946 36 1 0.000092504 -0.000141143 0.000144286 37 1 -0.000016876 0.000016595 0.000009203 38 6 -0.000081838 0.000156198 -0.000013267 39 1 -0.000055255 -0.000051639 0.000130560 40 7 -0.000329177 0.000086296 0.000269392 41 1 0.000091769 0.000018686 0.000149182 42 1 0.000017142 -0.000043919 0.000029966 43 1 0.000211624 -0.000054778 -0.000418968 44 1 0.000052691 0.000089401 -0.000052715 45 1 0.000070045 0.000019297 0.000008495 46 6 0.000147635 0.000102640 -0.000025625 47 1 -0.000091630 -0.000124092 -0.000089261 48 1 -0.000055048 -0.000011699 -0.000032117 49 6 -0.000205897 -0.000197691 0.000240754 50 6 -0.000404804 -0.000719654 0.003182769 51 1 0.000439016 -0.000929210 -0.001344308 52 1 -0.000168942 0.000158359 0.000080050 53 1 0.000145929 0.001385202 -0.001764314 54 6 -0.000373512 -0.000595094 -0.000054777 55 1 0.000596777 0.000614024 0.000150259 56 6 -0.000619381 -0.001102408 -0.000068797 57 1 0.000093380 0.000445545 -0.000414683 58 1 0.000516343 0.000469225 0.000110831 59 17 0.000009379 0.000310160 0.000046561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003182769 RMS 0.000371574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt512 Step number 1 out of a maximum of 20 Point Number: 512 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13587 NET REACTION COORDINATE UP TO THIS POINT = 72.60343 # OF POINTS ALONG THE PATH = 512 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1298.949491 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00002 0.15146 3 -0.00009 0.29447 4 -0.00016 0.44532 5 -0.00023 0.59368 6 -0.00029 0.74037 7 -0.00036 0.87923 8 -0.00046 1.02066 9 -0.00054 1.16906 10 -0.00062 1.31985 11 -0.00070 1.47053 12 -0.00078 1.62147 13 -0.00086 1.77213 14 -0.00094 1.92273 15 -0.00101 2.07311 16 -0.00109 2.22343 17 -0.00117 2.37361 18 -0.00124 2.52317 19 -0.00132 2.67130 20 -0.00139 2.81742 21 -0.00147 2.96142 22 -0.00156 3.10588 23 -0.00165 3.25245 24 -0.00174 3.40122 25 -0.00184 3.55141 26 -0.00194 3.70214 27 -0.00204 3.85291 28 -0.00214 4.00351 29 -0.00225 4.15133 30 -0.00234 4.29967 31 -0.00247 4.44563 32 -0.00257 4.59447 33 -0.00270 4.74122 34 -0.00283 4.89107 35 -0.00294 5.03940 36 -0.00305 5.18428 37 -0.00315 5.32698 38 -0.00330 5.46799 39 -0.00344 5.61436 40 -0.00357 5.76251 41 -0.00367 5.91000 42 -0.00374 6.05228 43 -0.00382 6.18926 44 -0.00398 6.32626 45 -0.00410 6.46894 46 -0.00423 6.61427 47 -0.00435 6.76309 48 -0.00447 6.91008 49 -0.00459 7.05932 50 -0.00472 7.20835 51 -0.00483 7.35780 52 -0.00495 7.50687 53 -0.00507 7.65523 54 -0.00518 7.80283 55 -0.00530 7.94964 56 -0.00541 8.09692 57 -0.00553 8.24414 58 -0.00565 8.39324 59 -0.00577 8.54274 60 -0.00589 8.69233 61 -0.00601 8.84209 62 -0.00614 8.99146 63 -0.00627 9.14120 64 -0.00639 9.29053 65 -0.00652 9.43967 66 -0.00665 9.58834 67 -0.00679 9.73677 68 -0.00693 9.88612 69 -0.00707 10.03636 70 -0.00722 10.18710 71 -0.00738 10.33794 72 -0.00754 10.48861 73 -0.00771 10.63882 74 -0.00789 10.78811 75 -0.00807 10.93715 76 -0.00827 11.08610 77 -0.00849 11.23618 78 -0.00871 11.38667 79 -0.00895 11.53748 80 -0.00921 11.68814 81 -0.00948 11.83850 82 -0.00976 11.98857 83 -0.01007 12.13856 84 -0.01039 12.28895 85 -0.01074 12.43964 86 -0.01111 12.59061 87 -0.01149 12.74169 88 -0.01189 12.89283 89 -0.01231 13.04402 90 -0.01273 13.19521 91 -0.01317 13.34640 92 -0.01360 13.49753 93 -0.01404 13.64851 94 -0.01446 13.79932 95 -0.01487 13.94991 96 -0.01527 14.10052 97 -0.01564 14.25124 98 -0.01599 14.40195 99 -0.01632 14.55246 100 -0.01663 14.70265 101 -0.01691 14.85271 102 -0.01717 15.00290 103 -0.01741 15.15324 104 -0.01763 15.30357 105 -0.01783 15.45350 106 -0.01801 15.60165 107 -0.01817 15.74928 108 -0.01834 15.89537 109 -0.01849 16.04387 110 -0.01863 16.19165 111 -0.01876 16.34097 112 -0.01888 16.48872 113 -0.01899 16.63627 114 -0.01911 16.78249 115 -0.01921 16.93081 116 -0.01931 17.07818 117 -0.01941 17.22689 118 -0.01951 17.37569 119 -0.01960 17.52532 120 -0.01968 17.67455 121 -0.01976 17.82225 122 -0.01983 17.96919 123 -0.01991 18.11447 124 -0.01998 18.26107 125 -0.02006 18.40806 126 -0.02013 18.55531 127 -0.02019 18.70195 128 -0.02026 18.84461 129 -0.02033 18.98860 130 -0.02039 19.13373 131 -0.02044 19.27873 132 -0.02049 19.42041 133 -0.02056 19.56108 134 -0.02061 19.70315 135 -0.02063 19.84459 136 -0.02072 19.98046 137 -0.02077 20.12331 138 -0.02081 20.26795 139 -0.02087 20.40714 140 -0.02092 20.54990 141 -0.02097 20.69355 142 -0.02100 20.83514 143 -0.02104 20.97315 144 -0.02110 21.11111 145 -0.02115 21.25322 146 -0.02120 21.39769 147 -0.02123 21.54226 148 -0.02127 21.68280 149 -0.02131 21.82152 150 -0.02134 21.96084 151 -0.02141 22.09817 152 -0.02145 22.24192 153 -0.02148 22.38279 154 -0.02152 22.52196 155 -0.02154 22.66218 156 -0.02159 22.79940 157 -0.02163 22.93790 158 -0.02163 23.07743 159 -0.02168 23.21210 160 -0.02171 23.34903 161 -0.02176 23.48549 162 -0.02178 23.62637 163 -0.02172 23.76386 164 -0.02175 23.89485 165 -0.02181 24.02548 166 -0.02185 24.15773 167 -0.02188 24.29487 168 -0.02189 24.43485 169 -0.02194 24.56898 170 -0.02197 24.70898 171 -0.02201 24.84995 172 -0.02204 24.99377 173 -0.02208 25.13702 174 -0.02212 25.28079 175 -0.02215 25.42495 176 -0.02219 25.56928 177 -0.02222 25.71543 178 -0.02225 25.85812 179 -0.02226 25.99979 180 -0.02230 26.13725 181 -0.02232 26.27701 182 -0.02234 26.41471 183 -0.02236 26.55039 184 -0.02238 26.68724 185 -0.02241 26.82507 186 -0.02243 26.96634 187 -0.02246 27.10676 188 -0.02249 27.24842 189 -0.02252 27.39134 190 -0.02255 27.53556 191 -0.02257 27.67987 192 -0.02260 27.82416 193 -0.02262 27.97017 194 -0.02265 28.11298 195 -0.02267 28.25537 196 -0.02271 28.39799 197 -0.02273 28.54428 198 -0.02276 28.68969 199 -0.02278 28.83412 200 -0.02280 28.97498 201 -0.02282 29.11673 202 -0.02282 29.25679 203 -0.02283 29.39291 204 -0.02284 29.52802 205 -0.02287 29.66038 206 -0.02289 29.79636 207 -0.02293 29.93348 208 -0.02294 30.07740 209 -0.02296 30.21567 210 -0.02297 30.35428 211 -0.02298 30.49158 212 -0.02299 30.62868 213 -0.02299 30.76540 214 -0.02303 30.90128 215 -0.02306 31.04120 216 -0.02309 31.18169 217 -0.02311 31.32444 218 -0.02314 31.46723 219 -0.02317 31.61151 220 -0.02319 31.75560 221 -0.02322 31.89939 222 -0.02324 32.04368 223 -0.02327 32.18729 224 -0.02329 32.32945 225 -0.02330 32.46933 226 -0.02333 32.60736 227 -0.02336 32.74745 228 -0.02338 32.88698 229 -0.02341 33.02638 230 -0.02345 33.16597 231 -0.02348 33.30976 232 -0.02350 33.45368 233 -0.02353 33.59514 234 -0.02356 33.73517 235 -0.02358 33.87502 236 -0.02362 34.01414 237 -0.02363 34.15813 238 -0.02366 34.29592 239 -0.02369 34.43299 240 -0.02371 34.57212 241 -0.02375 34.70825 242 -0.02379 34.84581 243 -0.02381 34.98766 244 -0.02384 35.12631 245 -0.02385 35.26510 246 -0.02390 35.39914 247 -0.02393 35.53655 248 -0.02396 35.67370 249 -0.02400 35.81019 250 -0.02406 35.94696 251 -0.02410 36.08820 252 -0.02413 36.22878 253 -0.02417 36.36734 254 -0.02421 36.50483 255 -0.02428 36.64214 256 -0.02434 36.78286 257 -0.02438 36.92439 258 -0.02443 37.06321 259 -0.02450 37.20233 260 -0.02456 37.34465 261 -0.02457 37.48865 262 -0.02463 37.62486 263 -0.02469 37.76292 264 -0.02472 37.90175 265 -0.02477 38.03837 266 -0.02484 38.17537 267 -0.02491 38.31416 268 -0.02494 38.45785 269 -0.02500 38.59702 270 -0.02503 38.73828 271 -0.02510 38.87433 272 -0.02514 39.01578 273 -0.02520 39.15546 274 -0.02525 39.29861 275 -0.02531 39.43831 276 -0.02537 39.57921 277 -0.02544 39.71965 278 -0.02551 39.86477 279 -0.02558 40.00958 280 -0.02564 40.15517 281 -0.02571 40.29907 282 -0.02578 40.44273 283 -0.02585 40.58493 284 -0.02593 40.72910 285 -0.02600 40.87259 286 -0.02608 41.01720 287 -0.02617 41.16081 288 -0.02625 41.30580 289 -0.02633 41.45080 290 -0.02642 41.59509 291 -0.02650 41.73824 292 -0.02660 41.88052 293 -0.02669 42.02448 294 -0.02679 42.16853 295 -0.02690 42.31420 296 -0.02701 42.45970 297 -0.02712 42.60574 298 -0.02724 42.75127 299 -0.02737 42.89600 300 -0.02752 43.04140 301 -0.02767 43.18829 302 -0.02784 43.33478 303 -0.02801 43.48188 304 -0.02820 43.62837 305 -0.02840 43.77495 306 -0.02863 43.92200 307 -0.02887 44.07048 308 -0.02912 44.21928 309 -0.02938 44.36715 310 -0.02967 44.51511 311 -0.02996 44.66392 312 -0.03026 44.81376 313 -0.03055 44.96333 314 -0.03084 45.11296 315 -0.03112 45.26213 316 -0.03138 45.41086 317 -0.03162 45.55963 318 -0.03185 45.70880 319 -0.03204 45.85872 320 -0.03222 46.00863 321 -0.03237 46.15816 322 -0.03249 46.30651 323 -0.03261 46.45332 324 -0.03271 46.59961 325 -0.03278 46.74462 326 -0.03286 46.88651 327 -0.03295 47.02817 328 -0.03301 47.17480 329 -0.03306 47.31972 330 -0.03310 47.46384 331 -0.03314 47.60542 332 -0.03317 47.74821 333 -0.03319 47.88976 334 -0.03322 48.03096 335 -0.03324 48.17275 336 -0.03326 48.31245 337 -0.03328 48.45269 338 -0.03329 48.59361 339 -0.03331 48.73303 340 -0.03331 48.87115 341 -0.03333 49.00521 342 -0.03335 49.14103 343 -0.03337 49.28069 344 -0.03339 49.42194 345 -0.03341 49.55976 346 -0.03341 49.69710 347 -0.03342 49.83090 348 -0.03344 49.96676 349 -0.03346 50.10582 350 -0.03347 50.24767 351 -0.03347 50.38131 352 -0.03347 50.51529 353 -0.03349 50.64657 354 -0.03351 50.78717 355 -0.03352 50.93119 356 -0.03352 51.06616 357 -0.03352 51.20061 358 -0.03354 51.33372 359 -0.03356 51.47594 360 -0.03357 51.61705 361 -0.03358 51.75369 362 -0.03359 51.88959 363 -0.03361 52.02964 364 -0.03363 52.17328 365 -0.03363 52.31331 366 -0.03364 52.44762 367 -0.03364 52.58303 368 -0.03366 52.71684 369 -0.03368 52.85905 370 -0.03368 52.99953 371 -0.03370 53.13328 372 -0.03371 53.27025 373 -0.03373 53.41116 374 -0.03374 53.55619 375 -0.03375 53.69196 376 -0.03376 53.83128 377 -0.03378 53.97029 378 -0.03379 54.11624 379 -0.03380 54.25339 380 -0.03381 54.39312 381 -0.03383 54.53055 382 -0.03384 54.67465 383 -0.03384 54.81331 384 -0.03383 54.94814 385 -0.03382 55.07905 386 -0.03384 55.20672 387 -0.03387 55.34731 388 -0.03388 55.49109 389 -0.03390 55.62853 390 -0.03391 55.76755 391 -0.03392 55.90727 392 -0.03394 56.05093 393 -0.03394 56.19330 394 -0.03394 56.33071 395 -0.03393 56.46330 396 -0.03395 56.59450 397 -0.03397 56.73592 398 -0.03397 56.87882 399 -0.03397 57.01394 400 -0.03397 57.14902 401 -0.03397 57.28054 402 -0.03399 57.41305 403 -0.03399 57.55594 404 -0.03400 57.69365 405 -0.03401 57.82744 406 -0.03400 57.96068 407 -0.03401 58.08733 408 -0.03401 58.21481 409 -0.03404 58.35404 410 -0.03404 58.49887 411 -0.03406 58.63351 412 -0.03405 58.77063 413 -0.03406 58.90378 414 -0.03407 59.03834 415 -0.03408 59.18093 416 -0.03408 59.31704 417 -0.03407 59.45322 418 -0.03408 59.58154 419 -0.03410 59.71384 420 -0.03411 59.85989 421 -0.03411 59.99795 422 -0.03411 60.13539 423 -0.03413 60.26947 424 -0.03413 60.40778 425 -0.03415 60.54867 426 -0.03414 60.69216 427 -0.03416 60.82479 428 -0.03415 60.96169 429 -0.03417 61.09547 430 -0.03417 61.24086 431 -0.03418 61.37814 432 -0.03418 61.51337 433 -0.03417 61.64660 434 -0.03418 61.77777 435 -0.03420 61.91555 436 -0.03420 62.06021 437 -0.03421 62.19717 438 -0.03421 62.33077 439 -0.03420 62.46311 440 -0.03423 62.59499 441 -0.03422 62.74237 442 -0.03424 62.87373 443 -0.03424 63.01219 444 -0.03426 63.14686 445 -0.03426 63.29270 446 -0.03427 63.42945 447 -0.03427 63.56659 448 -0.03429 63.70682 449 -0.03429 63.85299 450 -0.03429 63.98993 451 -0.03429 64.12715 452 -0.03431 64.26365 453 -0.03432 64.40658 454 -0.03432 64.54852 455 -0.03432 64.68352 456 -0.03431 64.81691 457 -0.03433 64.94776 458 -0.03434 65.09102 459 -0.03433 65.23329 460 -0.03434 65.36851 461 -0.03433 65.50320 462 -0.03433 65.63279 463 -0.03435 65.76392 464 -0.03436 65.90869 465 -0.03436 66.05045 466 -0.03437 66.18665 467 -0.03438 66.32374 468 -0.03439 66.46027 469 -0.03439 66.60476 470 -0.03439 66.74403 471 -0.03439 66.87940 472 -0.03438 67.01099 473 -0.03440 67.14316 474 -0.03441 67.28526 475 -0.03441 67.42730 476 -0.03441 67.56090 477 -0.03440 67.69536 478 -0.03442 67.82277 479 -0.03443 67.96305 480 -0.03443 68.10661 481 -0.03443 68.24581 482 -0.03444 68.37964 483 -0.03444 68.51515 484 -0.03445 68.65332 485 -0.03445 68.79902 486 -0.03446 68.93161 487 -0.03445 69.06631 488 -0.03445 69.19471 489 -0.03446 69.32828 490 -0.03446 69.47513 491 -0.03447 69.60907 492 -0.03446 69.74662 493 -0.03446 69.87681 494 -0.03446 70.01003 495 -0.03447 70.13941 496 -0.03449 70.27865 497 -0.03449 70.42249 498 -0.03450 70.55689 499 -0.03449 70.69228 500 -0.03449 70.82119 501 -0.03448 70.95462 502 -0.03451 71.08714 503 -0.03450 71.23398 504 -0.03452 71.36820 505 -0.03450 71.50987 506 -0.03452 71.64118 507 -0.03452 71.78108 508 -0.03453 71.91613 509 -0.03453 72.05452 510 -0.03454 72.19143 511 -0.03453 72.33055 512 -0.03454 72.46756 513 -0.03454 72.60343 -------------------------------------------------------------------------- Total number of points: 512 Total number of gradient calculations: 513 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.667302 0.001469 -0.356075 2 6 0 -2.417440 0.938595 -0.502524 3 6 0 -1.198938 0.552622 0.370498 4 6 0 -0.812991 -0.908059 0.099882 5 6 0 -2.010248 -1.838537 0.330621 6 6 0 -3.191873 -1.451329 -0.544990 7 1 0 -2.090564 0.762841 -1.538805 8 1 0 -0.494190 -1.013166 -0.943412 9 1 0 0.027244 -1.207987 0.733018 10 1 0 -1.690836 -2.859025 0.097460 11 1 0 -2.294787 -1.852803 1.387373 12 1 0 -2.906857 -1.589129 -1.597244 13 6 0 -4.652735 0.310528 -1.495231 14 1 0 -4.156458 0.316983 -2.471363 15 1 0 -5.421487 -0.465998 -1.519845 16 1 0 -5.164982 1.267010 -1.361364 17 6 0 -4.431304 0.153991 0.965696 18 1 0 -4.765045 1.183112 1.130489 19 1 0 -5.323665 -0.475666 0.922706 20 1 0 -3.863133 -0.159207 1.841794 21 6 0 -1.342412 0.797259 1.872483 22 1 0 -0.365506 0.811849 2.361905 23 1 0 -1.856921 1.727491 2.120805 24 1 0 -1.901308 -0.012527 2.337861 25 6 0 -2.741645 2.419201 -0.393820 26 1 0 -3.545285 2.709649 -1.072265 27 1 0 -3.058257 2.699782 0.613787 28 6 0 -1.495067 3.281561 -0.810899 29 1 0 -1.305378 3.092478 -1.870683 30 1 0 -1.704154 4.341134 -0.652685 31 6 0 0.102737 1.467387 -0.230319 32 1 0 0.034800 1.236214 -1.297522 33 6 0 -0.391779 2.794171 0.019673 34 6 0 0.060747 3.612003 1.153527 35 1 0 -0.725702 4.270957 1.527432 36 1 0 0.523972 3.043606 1.958404 37 1 0 0.840214 4.275909 0.740495 38 6 0 1.481824 1.086987 0.329383 39 1 0 1.390965 0.504362 1.250178 40 7 0 -6.418289 -3.158939 -0.122273 41 1 0 -7.083638 -3.035544 -0.878099 42 1 0 -6.074259 -4.110495 -0.193570 43 1 0 -6.947137 -3.106315 0.742210 44 1 0 -4.045407 -2.114342 -0.363199 45 1 0 2.028823 1.994349 0.600961 46 6 0 2.325454 0.294099 -0.682492 47 1 0 1.809298 -0.632985 -0.943630 48 1 0 2.413764 0.880572 -1.606722 49 6 0 3.708103 -0.030790 -0.165411 50 6 0 4.683103 1.112580 -0.138701 51 1 0 4.405621 1.868004 0.609129 52 1 0 5.701483 0.796325 0.085136 53 1 0 4.701461 1.610474 -1.109969 54 6 0 3.979451 -1.287527 0.219557 55 1 0 3.199107 -2.040641 0.112032 56 6 0 5.260271 -1.804608 0.770989 57 1 0 5.097330 -2.343387 1.706558 58 1 0 6.005281 -1.031518 0.938541 59 17 0 5.999853 -3.008835 -0.356382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541722 0.1068407 0.0878027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.81508 -14.48040 -10.49924 -10.43466 -10.42462 Alpha occ. eigenvalues -- -10.41533 -10.41460 -10.40164 -10.38791 -10.38698 Alpha occ. eigenvalues -- -10.38538 -10.37569 -10.37210 -10.37116 -10.36606 Alpha occ. eigenvalues -- -10.36457 -10.35316 -10.34746 -10.33940 -10.33685 Alpha occ. eigenvalues -- -10.33343 -10.33310 -9.59334 -7.33330 -7.32347 Alpha occ. eigenvalues -- -7.32327 -1.06352 -0.99719 -0.97474 -0.96444 Alpha occ. eigenvalues -- -0.96057 -0.93899 -0.93351 -0.90943 -0.89296 Alpha occ. eigenvalues -- -0.86375 -0.85045 -0.82510 -0.81570 -0.80784 Alpha occ. eigenvalues -- -0.79848 -0.77050 -0.73908 -0.73146 -0.70858 Alpha occ. eigenvalues -- -0.70086 -0.66098 -0.65678 -0.63836 -0.63568 Alpha occ. eigenvalues -- -0.62807 -0.61879 -0.59875 -0.59430 -0.58820 Alpha occ. eigenvalues -- -0.58195 -0.57150 -0.56701 -0.56280 -0.56100 Alpha occ. eigenvalues -- -0.56055 -0.55317 -0.54837 -0.54607 -0.53361 Alpha occ. eigenvalues -- -0.53344 -0.53009 -0.52065 -0.51788 -0.51692 Alpha occ. eigenvalues -- -0.50927 -0.49894 -0.49658 -0.49410 -0.48751 Alpha occ. eigenvalues -- -0.48434 -0.47557 -0.47495 -0.46989 -0.46624 Alpha occ. eigenvalues -- -0.46119 -0.45465 -0.45032 -0.43266 -0.42407 Alpha occ. eigenvalues -- -0.41744 -0.38226 -0.37545 -0.36750 -0.35258 Alpha virt. eigenvalues -- -0.25107 -0.11389 -0.10361 -0.09387 -0.09112 Alpha virt. eigenvalues -- -0.09022 -0.07701 -0.07398 -0.06956 -0.06865 Alpha virt. eigenvalues -- -0.06690 -0.05325 -0.04675 -0.04541 -0.04351 Alpha virt. eigenvalues -- -0.04150 -0.04035 -0.03737 -0.03320 -0.02641 Alpha virt. eigenvalues -- -0.02440 -0.02273 -0.02084 -0.01736 -0.01572 Alpha virt. eigenvalues -- -0.01104 -0.00755 -0.00383 -0.00003 0.00068 Alpha virt. eigenvalues -- 0.00195 0.00220 0.00895 0.01143 0.01496 Alpha virt. eigenvalues -- 0.01788 0.02190 0.02368 0.02466 0.02742 Alpha virt. eigenvalues -- 0.02937 0.03562 0.03610 0.03988 0.04388 Alpha virt. eigenvalues -- 0.04524 0.05138 0.05383 0.05488 0.05613 Alpha virt. eigenvalues -- 0.05709 0.05999 0.06230 0.06369 0.06777 Alpha virt. eigenvalues -- 0.06877 0.07264 0.07674 0.07928 0.08103 Alpha virt. eigenvalues -- 0.08310 0.08689 0.08813 0.08962 0.09255 Alpha virt. eigenvalues -- 0.09391 0.09610 0.10017 0.10184 0.10575 Alpha virt. eigenvalues -- 0.10704 0.10968 0.11025 0.11466 0.11615 Alpha virt. eigenvalues -- 0.12128 0.12131 0.12339 0.12541 0.12927 Alpha virt. eigenvalues -- 0.13005 0.13285 0.13531 0.13716 0.13904 Alpha virt. eigenvalues -- 0.14052 0.14219 0.14628 0.14885 0.15204 Alpha virt. eigenvalues -- 0.15481 0.15844 0.15911 0.16301 0.16354 Alpha virt. eigenvalues -- 0.16680 0.16916 0.17148 0.17552 0.17769 Alpha virt. eigenvalues -- 0.18097 0.18398 0.18447 0.19130 0.19349 Alpha virt. eigenvalues -- 0.19723 0.19968 0.20113 0.20546 0.20659 Alpha virt. eigenvalues -- 0.21182 0.21376 0.21530 0.22185 0.22624 Alpha virt. eigenvalues -- 0.22753 0.22993 0.23129 0.23559 0.24213 Alpha virt. eigenvalues -- 0.24833 0.25103 0.25685 0.26075 0.26709 Alpha virt. eigenvalues -- 0.27098 0.27138 0.27609 0.28353 0.28443 Alpha virt. eigenvalues -- 0.29388 0.29672 0.30268 0.31101 0.31662 Alpha virt. eigenvalues -- 0.32141 0.32475 0.32745 0.33507 0.34589 Alpha virt. eigenvalues -- 0.34661 0.35676 0.36071 0.36984 0.38067 Alpha virt. eigenvalues -- 0.39612 0.42028 0.43438 0.45988 0.52421 Alpha virt. eigenvalues -- 0.54150 0.54796 0.55667 0.56390 0.56620 Alpha virt. eigenvalues -- 0.57278 0.57387 0.58347 0.58861 0.59430 Alpha virt. eigenvalues -- 0.59525 0.60235 0.60909 0.61557 0.62305 Alpha virt. eigenvalues -- 0.62662 0.62892 0.63502 0.64079 0.64420 Alpha virt. eigenvalues -- 0.65271 0.65711 0.66159 0.66543 0.66796 Alpha virt. eigenvalues -- 0.67165 0.67651 0.68213 0.69105 0.69669 Alpha virt. eigenvalues -- 0.70652 0.70790 0.71176 0.71768 0.71974 Alpha virt. eigenvalues -- 0.72296 0.72662 0.73846 0.74604 0.74956 Alpha virt. eigenvalues -- 0.75408 0.76542 0.76823 0.77329 0.77972 Alpha virt. eigenvalues -- 0.78520 0.79195 0.79389 0.80386 0.81356 Alpha virt. eigenvalues -- 0.82028 0.82179 0.83428 0.84417 0.85142 Alpha virt. eigenvalues -- 0.85292 0.85819 0.86382 0.87222 0.87630 Alpha virt. eigenvalues -- 0.88204 0.88514 0.89505 0.90131 0.90433 Alpha virt. eigenvalues -- 0.90675 0.91387 0.91642 0.92094 0.93257 Alpha virt. eigenvalues -- 0.93982 0.94312 0.95291 0.95517 0.95810 Alpha virt. eigenvalues -- 0.96281 0.96693 0.97881 0.98136 0.98847 Alpha virt. eigenvalues -- 0.99356 0.99932 1.00915 1.01327 1.02923 Alpha virt. eigenvalues -- 1.03038 1.04080 1.04654 1.05030 1.05596 Alpha virt. eigenvalues -- 1.06183 1.06573 1.07154 1.07794 1.08112 Alpha virt. eigenvalues -- 1.09061 1.09633 1.10223 1.11311 1.11516 Alpha virt. eigenvalues -- 1.12391 1.12474 1.13644 1.14285 1.14434 Alpha virt. eigenvalues -- 1.15191 1.16042 1.17304 1.17708 1.18425 Alpha virt. eigenvalues -- 1.20202 1.20810 1.22553 1.23445 1.23989 Alpha virt. eigenvalues -- 1.26152 1.27253 1.28097 1.29893 1.30684 Alpha virt. eigenvalues -- 1.31581 1.32853 1.34602 1.35001 1.35628 Alpha virt. eigenvalues -- 1.37895 1.38025 1.40018 1.40327 1.41688 Alpha virt. eigenvalues -- 1.42753 1.45329 1.46434 1.47495 1.50073 Alpha virt. eigenvalues -- 1.50095 1.52097 1.54050 1.56249 1.56747 Alpha virt. eigenvalues -- 1.58026 1.58199 1.61079 1.61931 1.63383 Alpha virt. eigenvalues -- 1.63805 1.66534 1.68054 1.70166 1.70490 Alpha virt. eigenvalues -- 1.71197 1.72742 1.73623 1.74159 1.74678 Alpha virt. eigenvalues -- 1.75306 1.75947 1.77382 1.78528 1.78982 Alpha virt. eigenvalues -- 1.79748 1.80305 1.81048 1.81575 1.82046 Alpha virt. eigenvalues -- 1.83523 1.83879 1.85339 1.86205 1.86501 Alpha virt. eigenvalues -- 1.86940 1.88178 1.88608 1.89425 1.90056 Alpha virt. eigenvalues -- 1.90477 1.91193 1.92268 1.93312 1.94272 Alpha virt. eigenvalues -- 1.95049 1.95714 1.96025 1.96317 1.96777 Alpha virt. eigenvalues -- 1.98133 1.98350 1.99090 1.99872 2.00741 Alpha virt. eigenvalues -- 2.01072 2.02354 2.03143 2.04168 2.05066 Alpha virt. eigenvalues -- 2.05529 2.06725 2.06823 2.06997 2.07664 Alpha virt. eigenvalues -- 2.07897 2.09030 2.09398 2.09900 2.10863 Alpha virt. eigenvalues -- 2.11119 2.11906 2.12562 2.13714 2.14166 Alpha virt. eigenvalues -- 2.14973 2.15481 2.16307 2.16691 2.18818 Alpha virt. eigenvalues -- 2.19462 2.19980 2.20175 2.20484 2.21275 Alpha virt. eigenvalues -- 2.22308 2.23367 2.24401 2.25751 2.26760 Alpha virt. eigenvalues -- 2.27925 2.28517 2.29169 2.30049 2.30512 Alpha virt. eigenvalues -- 2.31579 2.31832 2.32052 2.33607 2.34020 Alpha virt. eigenvalues -- 2.34670 2.36396 2.37637 2.38675 2.39428 Alpha virt. eigenvalues -- 2.39956 2.41936 2.42088 2.43601 2.44409 Alpha virt. eigenvalues -- 2.44777 2.46506 2.46900 2.47751 2.48160 Alpha virt. eigenvalues -- 2.49086 2.50862 2.51835 2.52611 2.54064 Alpha virt. eigenvalues -- 2.54820 2.56338 2.56701 2.58471 2.58844 Alpha virt. eigenvalues -- 2.59490 2.59890 2.61432 2.62014 2.62432 Alpha virt. eigenvalues -- 2.63773 2.64281 2.65210 2.66633 2.67542 Alpha virt. eigenvalues -- 2.67918 2.68221 2.69082 2.70289 2.72091 Alpha virt. eigenvalues -- 2.72209 2.73477 2.74673 2.74871 2.75290 Alpha virt. eigenvalues -- 2.75975 2.76230 2.77082 2.77200 2.78185 Alpha virt. eigenvalues -- 2.79142 2.80137 2.80376 2.81359 2.81813 Alpha virt. eigenvalues -- 2.82558 2.82734 2.83017 2.84553 2.85104 Alpha virt. eigenvalues -- 2.85705 2.87549 2.88852 2.89208 2.89495 Alpha virt. eigenvalues -- 2.90713 2.92312 2.93914 2.97454 2.97683 Alpha virt. eigenvalues -- 3.01271 3.02204 3.03924 3.16046 3.20280 Alpha virt. eigenvalues -- 3.21242 3.22621 3.22990 3.23472 3.24723 Alpha virt. eigenvalues -- 3.24883 3.26200 3.26539 3.28017 3.28710 Alpha virt. eigenvalues -- 3.31616 3.32734 3.33905 3.34829 3.37244 Alpha virt. eigenvalues -- 3.37974 3.38268 3.38831 3.39292 3.39583 Alpha virt. eigenvalues -- 3.40096 3.40398 3.41603 3.42099 3.42484 Alpha virt. eigenvalues -- 3.43626 3.44500 3.45195 3.46443 3.47094 Alpha virt. eigenvalues -- 3.47765 3.50100 3.50359 3.51883 3.54431 Alpha virt. eigenvalues -- 4.03201 4.22912 4.28220 4.30030 4.32464 Alpha virt. eigenvalues -- 4.37911 4.39258 4.41328 4.43970 4.44992 Alpha virt. eigenvalues -- 4.47615 4.50424 4.55694 4.60546 4.63155 Alpha virt. eigenvalues -- 4.64615 4.65815 4.72219 4.74593 4.77403 Alpha virt. eigenvalues -- 4.84814 4.90619 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.710254 2 C 0.012884 3 C -1.444737 4 C 0.208725 5 C -0.632480 6 C -0.319566 7 H 0.180971 8 H 0.183507 9 H 0.187615 10 H 0.188673 11 H 0.172544 12 H 0.165850 13 C -0.536569 14 H 0.167019 15 H 0.201315 16 H 0.162666 17 C -0.625260 18 H 0.159772 19 H 0.203408 20 H 0.148564 21 C -0.286401 22 H 0.190085 23 H 0.183163 24 H 0.192276 25 C -0.342711 26 H 0.211924 27 H 0.202413 28 C -0.343634 29 H 0.223898 30 H 0.209001 31 C 0.415858 32 H 0.207342 33 C 0.331708 34 C -0.697263 35 H 0.225772 36 H 0.230201 37 H 0.248772 38 C -0.675753 39 H 0.197059 40 N -0.993450 41 H 0.319408 42 H 0.319688 43 H 0.317426 44 H 0.232185 45 H 0.165530 46 C -0.587507 47 H 0.172230 48 H 0.173213 49 C 0.647524 50 C -0.673927 51 H 0.168682 52 H 0.179221 53 H 0.182372 54 C -0.000946 55 H 0.157367 56 C -0.585406 57 H 0.225846 58 H 0.199458 59 Cl -0.037781 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.710254 2 C 0.193855 3 C -1.444737 4 C 0.579847 5 C -0.271263 6 C 0.078469 13 C -0.005569 17 C -0.113516 21 C 0.279123 25 C 0.071625 28 C 0.089264 31 C 0.623200 33 C 0.331708 34 C 0.007482 38 C -0.313164 40 N -0.036927 46 C -0.242064 49 C 0.647524 50 C -0.143652 54 C 0.156422 56 C -0.160102 59 Cl -0.037781 APT charges: 1 1 C 1.554312 2 C 0.520304 3 C -1.150183 4 C -0.180919 5 C -1.167919 6 C -1.114058 7 H 0.293844 8 H 0.318453 9 H 0.320393 10 H 0.511260 11 H 0.471116 12 H 0.324358 13 C -2.295261 14 H 0.231168 15 H 0.778329 16 H 0.646513 17 C -2.157049 18 H 0.566062 19 H 0.848551 20 H 0.115378 21 C -1.541752 22 H 0.299568 23 H 0.589685 24 H 0.491366 25 C -1.370386 26 H 0.817887 27 H 0.503703 28 C -1.018098 29 H 0.375241 30 H 0.896105 31 C 0.273597 32 H 0.339871 33 C 0.650439 34 C -1.734685 35 H 0.795465 36 H 0.227950 37 H 0.681302 38 C -1.510554 39 H 0.297121 40 N -2.898693 41 H 1.130468 42 H 0.619013 43 H 0.994947 44 H 0.892255 45 H 0.583445 46 C -1.075751 47 H 0.171135 48 H 0.466185 49 C 0.290591 50 C -2.096628 51 H 0.280201 52 H 0.946727 53 H 0.448170 54 C 0.593836 55 H 0.036920 56 C -1.289480 57 H 0.565715 58 H 0.836533 59 Cl 0.005934 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.554312 2 C 0.814148 3 C -1.150183 4 C 0.457926 5 C -0.185543 6 C 0.102555 13 C -0.639250 17 C -0.627059 21 C -0.161132 25 C -0.048796 28 C 0.253249 31 C 0.613468 33 C 0.650439 34 C -0.029968 38 C -0.629988 40 N -0.154265 46 C -0.438431 49 C 0.290591 50 C -0.421530 54 C 0.630756 56 C 0.112767 59 Cl 0.005934 Electronic spatial extent (au): = 12145.9440 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1408 Y= 7.9210 Z= 1.5677 Tot= 10.7792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.1005 YY= -105.0497 ZZ= -136.8253 XY= 20.9199 XZ= 8.6228 YZ= -1.2941 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.5580 YY= 9.6088 ZZ= -22.1668 XY= 20.9199 XZ= 8.6228 YZ= -1.2941 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -243.7300 YYY= 58.6636 ZZZ= -3.4055 XYY= -100.8975 XXY= -42.2110 XXZ= 27.8664 XZZ= 7.2724 YZZ= -3.1466 YYZ= 11.0686 XYZ= -10.7869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9999.3777 YYYY= -2952.8125 ZZZZ= -767.2421 XXXY= 1709.5986 XXXZ= 156.8093 YYYX= 822.3738 YYYZ= -3.2775 ZZZX= -93.7721 ZZZY= -57.2727 XXYY= -2200.4654 XXZZ= -1982.9956 YYZZ= -663.2267 XXYZ= -85.6863 YYXZ= 8.5005 ZZXY= 178.3986 N-N= 2.072675470588D+03 E-N=-7.156614649570D+03 KE= 1.289772117647D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 343.312 0.451 396.627 5.505 -1.533 306.138 This type of calculation cannot be archived. VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 12 days 12 hours 32 minutes 2.4 seconds. Elapsed time: 1 days 1 hours 41 minutes 31.4 seconds. File lengths (MBytes): RWF= 1968 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 14 17:34:33 2025.