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_46708037/Gau-2711025.inp" -scrdir="/scratch/itorrence/job_46708037/" 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= 2711026. 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 23-Feb-2026 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=32GB ---------------------------------------------------------------------- # irc=(reverse,calcfc,maxpoints=216,lqa,nogradstop) mpw1pw91/6-31+g(d, p) ---------------------------------------------------------------------- 1/10=4,18=10,22=2,26=3,38=1,42=216,44=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=2,26=3,42=216,44=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=2,26=3,42=216,44=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 4.48008 -0.96036 0.96073 C 1.85032 0.6221 0.42325 C 2.48139 0.69315 -0.76864 C 2.57148 -0.52457 -1.64474 C 3.94027 -1.23253 -1.54053 C 4.14781 -1.79105 -0.14454 H 1.37151 -0.3275 0.66926 H 1.78473 -1.24041 -1.38778 H 2.41834 -0.24407 -2.69279 H 3.97239 -2.05842 -2.25663 H 4.74842 -0.55122 -1.82174 H 3.4043 -2.54863 0.12063 C 4.17813 -1.41912 2.33817 H 3.77522 -2.43127 2.37105 H 5.05658 -1.33487 2.98551 H 3.42807 -0.74048 2.76453 C 5.36646 0.21963 0.84265 H 5.08614 0.98681 1.56801 H 6.37956 -0.10278 1.12518 H 5.405 0.65031 -0.15418 C 3.09914 1.94241 -1.32898 H 2.42105 2.38587 -2.06658 H 3.30109 2.70315 -0.57472 H 4.03354 1.73054 -1.85952 C 1.60964 1.7192 1.41151 H 1.88713 1.3667 2.41466 H 2.23693 2.58971 1.20382 C 0.12333 2.15168 1.47305 H -0.49224 1.26957 1.66801 H 0.009 2.80529 2.34608 C -1.18898 2.37132 -0.66788 H -1.48672 3.02394 -1.48933 C -0.3595 2.89236 0.24997 C 0.11913 4.3148 0.13078 H 1.21308 4.38428 0.12198 H -0.24983 4.78879 -0.7807 H -0.22302 4.91261 0.98338 C -1.81726 1.01124 -0.70149 H -1.41362 0.35728 0.07694 N 6.48293 -3.48178 -0.56403 H 6.11658 -4.29364 -1.05182 H 7.16797 -3.05044 -1.17696 H 6.98201 -3.82578 0.25064 H 5.15958 -2.4185 -0.18238 H -1.57486 0.53739 -1.66107 C -3.34972 1.08373 -0.54763 H -3.58388 1.55879 0.40964 H -3.74885 1.74258 -1.33029 C -4.03623 -0.25676 -0.63422 C -4.00485 -0.92096 -1.98177 H -2.99014 -1.23399 -2.2517 H -4.64904 -1.79762 -2.04423 H -4.33248 -0.21657 -2.75361 C -4.63621 -0.76662 0.45393 H -4.63375 -0.175 1.36717 C -5.3472 -2.06766 0.55515 H -5.04618 -2.61543 1.44896 H -5.20354 -2.7086 -0.31199 Cl -7.1381 -1.83413 0.72454 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 = Reverse Maximum points per path = 216 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 4.480083 -0.960358 0.960732 2 6 0 1.850322 0.622102 0.423248 3 6 0 2.481391 0.693145 -0.768638 4 6 0 2.571483 -0.524573 -1.644744 5 6 0 3.940267 -1.232529 -1.540531 6 6 0 4.147809 -1.791046 -0.144540 7 1 0 1.371513 -0.327500 0.669256 8 1 0 1.784729 -1.240407 -1.387776 9 1 0 2.418337 -0.244072 -2.692790 10 1 0 3.972386 -2.058421 -2.256632 11 1 0 4.748415 -0.551220 -1.821739 12 1 0 3.404297 -2.548629 0.120626 13 6 0 4.178133 -1.419122 2.338169 14 1 0 3.775221 -2.431267 2.371049 15 1 0 5.056579 -1.334869 2.985506 16 1 0 3.428069 -0.740478 2.764530 17 6 0 5.366465 0.219634 0.842645 18 1 0 5.086137 0.986810 1.568013 19 1 0 6.379561 -0.102784 1.125177 20 1 0 5.404999 0.650311 -0.154181 21 6 0 3.099141 1.942413 -1.328978 22 1 0 2.421054 2.385865 -2.066581 23 1 0 3.301085 2.703145 -0.574724 24 1 0 4.033536 1.730542 -1.859520 25 6 0 1.609642 1.719204 1.411514 26 1 0 1.887132 1.366695 2.414660 27 1 0 2.236926 2.589711 1.203816 28 6 0 0.123325 2.151684 1.473053 29 1 0 -0.492237 1.269573 1.668010 30 1 0 0.008995 2.805293 2.346079 31 6 0 -1.188980 2.371324 -0.667875 32 1 0 -1.486722 3.023939 -1.489334 33 6 0 -0.359502 2.892362 0.249973 34 6 0 0.119126 4.314803 0.130775 35 1 0 1.213078 4.384280 0.121980 36 1 0 -0.249826 4.788785 -0.780703 37 1 0 -0.223016 4.912610 0.983380 38 6 0 -1.817258 1.011239 -0.701492 39 1 0 -1.413618 0.357284 0.076935 40 7 0 6.482932 -3.481778 -0.564031 41 1 0 6.116575 -4.293643 -1.051819 42 1 0 7.167967 -3.050445 -1.176959 43 1 0 6.982008 -3.825778 0.250638 44 1 0 5.159576 -2.418499 -0.182378 45 1 0 -1.574859 0.537392 -1.661073 46 6 0 -3.349724 1.083728 -0.547627 47 1 0 -3.583877 1.558794 0.409638 48 1 0 -3.748847 1.742582 -1.330288 49 6 0 -4.036232 -0.256755 -0.634216 50 6 0 -4.004848 -0.920957 -1.981769 51 1 0 -2.990137 -1.233992 -2.251700 52 1 0 -4.649037 -1.797624 -2.044228 53 1 0 -4.332484 -0.216573 -2.753613 54 6 0 -4.636211 -0.766623 0.453928 55 1 0 -4.633753 -0.174998 1.367166 56 6 0 -5.347205 -2.067656 0.555152 57 1 0 -5.046176 -2.615428 1.448957 58 1 0 -5.203542 -2.708603 -0.311990 59 17 0 -7.138102 -1.834128 0.724541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3070472 0.0830661 0.0734272 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.4715674370 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-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) = -1298.94855722 A.U. after 18 cycles NFock= 18 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 0.10202766D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85491559D-01 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= 1.84D-01 1.46D-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= 1.06D-02 3.24D-02. 174 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 7.24D-05 1.30D-03. 174 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 1.92D-07 3.39D-05. 174 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 3.13D-10 1.19D-06. 146 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 3.71D-13 4.99D-08. 3 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 4.13D-16 1.66D-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 -- -101.79270 -14.56704 -10.49417 -10.40444 -10.40375 Alpha occ. eigenvalues -- -10.40328 -10.39183 -10.38080 -10.37231 -10.36663 Alpha occ. eigenvalues -- -10.36225 -10.35675 -10.35275 -10.34060 -10.33583 Alpha occ. eigenvalues -- -10.33227 -10.32584 -10.32195 -10.31855 -10.31665 Alpha occ. eigenvalues -- -10.31459 -10.31041 -9.57106 -7.31090 -7.30123 Alpha occ. eigenvalues -- -7.30108 -1.04946 -1.03152 -0.97377 -0.94301 Alpha occ. eigenvalues -- -0.93765 -0.92324 -0.90649 -0.88770 -0.88085 Alpha occ. eigenvalues -- -0.85345 -0.84603 -0.81511 -0.79836 -0.78189 Alpha occ. eigenvalues -- -0.77722 -0.74127 -0.72589 -0.70331 -0.69126 Alpha occ. eigenvalues -- -0.65938 -0.64556 -0.64353 -0.64193 -0.63980 Alpha occ. eigenvalues -- -0.62368 -0.61723 -0.60895 -0.60109 -0.58882 Alpha occ. eigenvalues -- -0.57469 -0.56720 -0.56455 -0.56224 -0.55395 Alpha occ. eigenvalues -- -0.55087 -0.54331 -0.54022 -0.53340 -0.52802 Alpha occ. eigenvalues -- -0.51983 -0.51486 -0.50849 -0.50512 -0.50148 Alpha occ. eigenvalues -- -0.49464 -0.49068 -0.48703 -0.48184 -0.47273 Alpha occ. eigenvalues -- -0.47090 -0.46743 -0.45951 -0.45504 -0.44414 Alpha occ. eigenvalues -- -0.44026 -0.43581 -0.43408 -0.41621 -0.40843 Alpha occ. eigenvalues -- -0.36824 -0.35946 -0.35408 -0.33221 -0.31653 Alpha virt. eigenvalues -- -0.23104 -0.12437 -0.10852 -0.09949 -0.09366 Alpha virt. eigenvalues -- -0.08735 -0.07737 -0.07231 -0.07126 -0.06636 Alpha virt. eigenvalues -- -0.06550 -0.06330 -0.05520 -0.04754 -0.04562 Alpha virt. eigenvalues -- -0.04208 -0.03910 -0.03845 -0.03651 -0.03168 Alpha virt. eigenvalues -- -0.02726 -0.02123 -0.01985 -0.01909 -0.01632 Alpha virt. eigenvalues -- -0.01306 -0.01181 -0.00778 -0.00612 -0.00433 Alpha virt. eigenvalues -- 0.00133 0.00466 0.00822 0.00942 0.01242 Alpha virt. eigenvalues -- 0.01460 0.01603 0.01708 0.02130 0.02409 Alpha virt. eigenvalues -- 0.02455 0.02936 0.03391 0.03611 0.03889 Alpha virt. eigenvalues -- 0.04109 0.04407 0.04809 0.05356 0.05432 Alpha virt. eigenvalues -- 0.05558 0.05959 0.06112 0.06391 0.06718 Alpha virt. eigenvalues -- 0.07027 0.07164 0.07267 0.07493 0.08039 Alpha virt. eigenvalues -- 0.08187 0.08462 0.08681 0.08832 0.09144 Alpha virt. eigenvalues -- 0.09366 0.10168 0.10197 0.10411 0.10752 Alpha virt. eigenvalues -- 0.11009 0.11201 0.11504 0.11761 0.11928 Alpha virt. eigenvalues -- 0.12217 0.12441 0.12553 0.12863 0.13303 Alpha virt. eigenvalues -- 0.13348 0.13554 0.13849 0.13994 0.14344 Alpha virt. eigenvalues -- 0.14479 0.14703 0.14854 0.15175 0.15239 Alpha virt. eigenvalues -- 0.15356 0.15671 0.15733 0.16015 0.16544 Alpha virt. eigenvalues -- 0.16600 0.17010 0.17438 0.17697 0.17951 Alpha virt. eigenvalues -- 0.18157 0.18291 0.18459 0.18584 0.19349 Alpha virt. eigenvalues -- 0.19698 0.19778 0.20292 0.20543 0.20944 Alpha virt. eigenvalues -- 0.21088 0.21446 0.21701 0.22014 0.22294 Alpha virt. eigenvalues -- 0.22613 0.23126 0.23872 0.24235 0.24782 Alpha virt. eigenvalues -- 0.24846 0.24922 0.25759 0.26171 0.26384 Alpha virt. eigenvalues -- 0.26976 0.27052 0.27557 0.27896 0.28398 Alpha virt. eigenvalues -- 0.29696 0.29835 0.30164 0.31299 0.31856 Alpha virt. eigenvalues -- 0.31880 0.32578 0.33658 0.33839 0.34641 Alpha virt. eigenvalues -- 0.35567 0.36298 0.36932 0.37639 0.38838 Alpha virt. eigenvalues -- 0.40533 0.41346 0.44344 0.46374 0.52363 Alpha virt. eigenvalues -- 0.54827 0.54918 0.55265 0.55835 0.58050 Alpha virt. eigenvalues -- 0.58141 0.58409 0.59080 0.59339 0.60165 Alpha virt. eigenvalues -- 0.60436 0.60783 0.61500 0.61681 0.62551 Alpha virt. eigenvalues -- 0.63528 0.63610 0.63950 0.64485 0.64826 Alpha virt. eigenvalues -- 0.65338 0.65448 0.66191 0.66641 0.67173 Alpha virt. eigenvalues -- 0.67313 0.67786 0.68458 0.68721 0.68953 Alpha virt. eigenvalues -- 0.69684 0.70079 0.70373 0.70694 0.70903 Alpha virt. eigenvalues -- 0.71883 0.71972 0.72840 0.73213 0.73995 Alpha virt. eigenvalues -- 0.74688 0.75096 0.75975 0.76244 0.76606 Alpha virt. eigenvalues -- 0.77313 0.78444 0.79391 0.79721 0.80030 Alpha virt. eigenvalues -- 0.80553 0.81541 0.82112 0.83210 0.84119 Alpha virt. eigenvalues -- 0.84591 0.84686 0.85583 0.86028 0.86727 Alpha virt. eigenvalues -- 0.86974 0.87228 0.88553 0.88814 0.89145 Alpha virt. eigenvalues -- 0.90233 0.90328 0.90977 0.91591 0.92189 Alpha virt. eigenvalues -- 0.92349 0.92805 0.93602 0.93741 0.93955 Alpha virt. eigenvalues -- 0.95375 0.95829 0.96364 0.96564 0.97009 Alpha virt. eigenvalues -- 0.97699 0.98363 0.99394 0.99999 1.00189 Alpha virt. eigenvalues -- 1.00942 1.01410 1.02188 1.02624 1.03634 Alpha virt. eigenvalues -- 1.04244 1.04580 1.05334 1.06747 1.07031 Alpha virt. eigenvalues -- 1.07555 1.08372 1.09150 1.09480 1.09963 Alpha virt. eigenvalues -- 1.10548 1.11133 1.11254 1.11933 1.12877 Alpha virt. eigenvalues -- 1.13888 1.14471 1.15359 1.16703 1.17485 Alpha virt. eigenvalues -- 1.18228 1.18929 1.19241 1.20796 1.21868 Alpha virt. eigenvalues -- 1.23896 1.24690 1.25989 1.26782 1.27427 Alpha virt. eigenvalues -- 1.28306 1.28595 1.28647 1.30074 1.31548 Alpha virt. eigenvalues -- 1.33628 1.34280 1.35098 1.36058 1.36977 Alpha virt. eigenvalues -- 1.38023 1.39516 1.42047 1.42395 1.43263 Alpha virt. eigenvalues -- 1.45899 1.46585 1.47538 1.48704 1.50813 Alpha virt. eigenvalues -- 1.53025 1.55451 1.58709 1.59941 1.61142 Alpha virt. eigenvalues -- 1.62190 1.63053 1.64339 1.65592 1.66746 Alpha virt. eigenvalues -- 1.67378 1.67947 1.69101 1.71446 1.71676 Alpha virt. eigenvalues -- 1.73403 1.74610 1.75262 1.75387 1.76217 Alpha virt. eigenvalues -- 1.77251 1.78858 1.79550 1.79827 1.80897 Alpha virt. eigenvalues -- 1.81397 1.81783 1.82662 1.83054 1.83480 Alpha virt. eigenvalues -- 1.84952 1.85315 1.85697 1.87960 1.88651 Alpha virt. eigenvalues -- 1.89820 1.90111 1.90599 1.91421 1.93221 Alpha virt. eigenvalues -- 1.93285 1.93867 1.95372 1.96483 1.96700 Alpha virt. eigenvalues -- 1.97703 1.97947 1.98440 1.98818 1.99262 Alpha virt. eigenvalues -- 2.00150 2.00987 2.01626 2.02480 2.02619 Alpha virt. eigenvalues -- 2.03908 2.04404 2.04618 2.06054 2.07233 Alpha virt. eigenvalues -- 2.07607 2.07893 2.08252 2.08702 2.09502 Alpha virt. eigenvalues -- 2.10673 2.10733 2.11906 2.11971 2.12273 Alpha virt. eigenvalues -- 2.13010 2.14002 2.14087 2.14667 2.15545 Alpha virt. eigenvalues -- 2.16300 2.17761 2.18951 2.19223 2.19442 Alpha virt. eigenvalues -- 2.21484 2.22031 2.22650 2.23406 2.24120 Alpha virt. eigenvalues -- 2.24601 2.25962 2.26444 2.26777 2.27923 Alpha virt. eigenvalues -- 2.28150 2.29041 2.29950 2.31193 2.32648 Alpha virt. eigenvalues -- 2.33361 2.33962 2.35827 2.36829 2.37799 Alpha virt. eigenvalues -- 2.38234 2.39550 2.41166 2.41411 2.41971 Alpha virt. eigenvalues -- 2.42469 2.43463 2.45363 2.45876 2.46559 Alpha virt. eigenvalues -- 2.47565 2.48762 2.49593 2.50354 2.50643 Alpha virt. eigenvalues -- 2.51575 2.52172 2.52775 2.53997 2.56024 Alpha virt. eigenvalues -- 2.56538 2.56788 2.57825 2.58604 2.59292 Alpha virt. eigenvalues -- 2.59686 2.61648 2.63094 2.63444 2.64769 Alpha virt. eigenvalues -- 2.65222 2.65465 2.67835 2.68029 2.68537 Alpha virt. eigenvalues -- 2.68823 2.69608 2.70753 2.71667 2.71926 Alpha virt. eigenvalues -- 2.72774 2.74823 2.75015 2.76184 2.76596 Alpha virt. eigenvalues -- 2.77682 2.78419 2.78674 2.79350 2.80291 Alpha virt. eigenvalues -- 2.80762 2.80880 2.81532 2.81941 2.82053 Alpha virt. eigenvalues -- 2.82670 2.83652 2.84651 2.86932 2.87747 Alpha virt. eigenvalues -- 2.88295 2.90369 2.96997 2.98697 3.00640 Alpha virt. eigenvalues -- 3.02014 3.04658 3.06846 3.12552 3.14757 Alpha virt. eigenvalues -- 3.16364 3.20543 3.21688 3.23000 3.24093 Alpha virt. eigenvalues -- 3.25611 3.27467 3.27554 3.28760 3.29220 Alpha virt. eigenvalues -- 3.30162 3.30535 3.32012 3.32410 3.32699 Alpha virt. eigenvalues -- 3.35189 3.35380 3.38103 3.39679 3.40198 Alpha virt. eigenvalues -- 3.40951 3.41293 3.42151 3.42288 3.43072 Alpha virt. eigenvalues -- 3.43604 3.44427 3.45112 3.45658 3.45933 Alpha virt. eigenvalues -- 3.48097 3.49258 3.50562 3.53414 3.56098 Alpha virt. eigenvalues -- 4.09187 4.24380 4.28110 4.31120 4.33293 Alpha virt. eigenvalues -- 4.33769 4.37984 4.40761 4.43333 4.45214 Alpha virt. eigenvalues -- 4.47995 4.48903 4.49809 4.50922 4.54859 Alpha virt. eigenvalues -- 4.62764 4.63890 4.65663 4.66153 4.68515 Alpha virt. eigenvalues -- 4.69945 4.71885 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.440189 2 C 0.024218 3 C 0.168882 4 C -0.375739 5 C -0.383480 6 C -0.238017 7 H 0.138486 8 H 0.176509 9 H 0.192072 10 H 0.187449 11 H 0.170762 12 H 0.204938 13 C -0.603444 14 H 0.201287 15 H 0.215874 16 H 0.238465 17 C -0.650123 18 H 0.223708 19 H 0.227586 20 H 0.195016 21 C -0.637269 22 H 0.212498 23 H 0.167644 24 H 0.159908 25 C -0.499732 26 H 0.153055 27 H 0.149031 28 C -0.489405 29 H 0.155774 30 H 0.175151 31 C -0.185195 32 H 0.138849 33 C 0.586031 34 C -0.704065 35 H 0.147989 36 H 0.174633 37 H 0.184502 38 C -0.420296 39 H 0.137559 40 N -0.924224 41 H 0.353146 42 H 0.347785 43 H 0.349415 44 H 0.311532 45 H 0.161999 46 C -0.762817 47 H 0.167424 48 H 0.176514 49 C 0.751711 50 C -0.674258 51 H 0.168467 52 H 0.169150 53 H 0.183367 54 C -0.163323 55 H 0.155698 56 C -0.487442 57 H 0.216504 58 H 0.193432 59 Cl -0.055378 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.440189 2 C 0.162704 3 C 0.168882 4 C -0.007158 5 C -0.025269 6 C 0.278454 13 C 0.052181 17 C -0.003813 21 C -0.097219 25 C -0.197646 28 C -0.158480 31 C -0.046346 33 C 0.586031 34 C -0.196942 38 C -0.120737 40 N 0.126122 46 C -0.418880 49 C 0.751711 50 C -0.153274 54 C -0.007625 56 C -0.077505 59 Cl -0.055378 APT charges: 1 1 C 0.481716 2 C -0.594883 3 C 0.617435 4 C -0.396615 5 C -1.350208 6 C -0.383466 7 H 0.136280 8 H 0.072086 9 H 0.532602 10 H 0.621440 11 H 0.681523 12 H 0.130530 13 C -1.233624 14 H 0.342667 15 H 1.072945 16 H -0.031576 17 C -1.971150 18 H 0.307229 19 H 1.145989 20 H 0.296220 21 C -1.855649 22 H 0.328084 23 H 0.495539 24 H 0.726881 25 C -1.018198 26 H 0.465061 27 H 0.596167 28 C -0.798867 29 H 0.120384 30 H 0.681025 31 C -1.147933 32 H 0.650278 33 C 1.175141 34 C -2.213745 35 H 0.382112 36 H 0.590235 37 H 0.681006 38 C -0.578454 39 H 0.086577 40 N -3.119774 41 H 0.628372 42 H 1.072099 43 H 1.187459 44 H 1.005903 45 H 0.315597 46 C -1.250400 47 H 0.415637 48 H 0.639818 49 C -0.168764 50 C -1.595702 51 H -0.052328 52 H 0.811978 53 H 0.625744 54 C 0.541232 55 H 0.322327 56 C -1.156482 57 H 0.502120 58 H 0.519598 59 Cl -0.087215 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.481716 2 C -0.458603 3 C 0.617435 4 C 0.208073 5 C -0.047244 6 C 0.752966 13 C 0.150412 17 C -0.221713 21 C -0.305145 25 C 0.043030 28 C 0.002542 31 C -0.497656 33 C 1.175141 34 C -0.560392 38 C -0.176280 40 N -0.231844 46 C -0.194945 49 C -0.168764 50 C -0.210308 54 C 0.863559 56 C -0.134764 59 Cl -0.087215 Electronic spatial extent (au): = 14715.9618 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 24.2095 Y= -5.8816 Z= 0.4365 Tot= 24.9175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7085 YY= -110.6342 ZZ= -127.7843 XY= -46.0245 XZ= 9.3054 YZ= 2.3508 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 49.0005 YY= -15.9252 ZZ= -33.0753 XY= -46.0245 XZ= 9.3054 YZ= 2.3508 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 933.3046 YYY= -110.6663 ZZZ= 14.7610 XYY= 152.5588 XXY= -245.9471 XXZ= -19.5693 XZZ= 34.6844 YZZ= -20.4736 YYZ= -9.2523 XYZ= 9.0777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11664.1777 YYYY= -3011.0505 ZZZZ= -1315.3769 XXXY= -2248.4219 XXXZ= 188.9458 YYYX= -653.5111 YYYZ= 50.1945 ZZZX= 42.2757 ZZZY= -15.0310 XXYY= -2028.9403 XXZZ= -2354.0802 YYZZ= -743.8308 XXYZ= 138.6428 YYXZ= -56.5216 ZZXY= -106.0538 N-N= 1.920471567437D+03 E-N=-6.854719535270D+03 KE= 1.289660154071D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 379.346 -6.221 351.698 -8.214 4.544 380.707 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 -0.000510003 0.000410589 -0.000143318 2 6 0.000140417 -0.000108122 0.000179663 3 6 0.000073474 -0.000048349 0.000122549 4 6 -0.000067356 0.000047540 0.000000244 5 6 -0.000103580 -0.000015948 -0.000135954 6 6 0.000161567 -0.000128258 -0.000095529 7 1 0.000007874 -0.000006739 0.000009296 8 1 -0.000003999 0.000004038 -0.000001233 9 1 -0.000007634 0.000011052 0.000005703 10 1 -0.000012379 -0.000003567 -0.000005676 11 1 -0.000005202 -0.000007038 -0.000013345 12 1 -0.000005688 0.000006948 -0.000007617 13 6 -0.000828213 0.000750047 -0.000125733 14 1 -0.000080453 0.000056920 0.000001725 15 1 -0.000056400 0.000035712 -0.000003127 16 1 -0.000031462 0.000068561 -0.000025185 17 6 -0.000318189 0.000128592 -0.000300684 18 1 -0.000013486 0.000151607 0.000158940 19 1 0.000134244 -0.000077826 -0.000017509 20 1 -0.000035142 0.000033395 -0.000061556 21 6 0.000041672 0.000028379 0.000171934 22 1 0.000016591 0.000000008 0.000071216 23 1 0.000022024 -0.000039299 -0.000010577 24 1 -0.000051756 0.000013591 0.000007396 25 6 0.000102095 -0.000098668 0.000154679 26 1 0.000000690 -0.000006549 0.000011935 27 1 0.000008577 -0.000008072 0.000013285 28 6 0.000079527 -0.000100653 0.000037784 29 1 0.000005988 -0.000007356 0.000000412 30 1 0.000002893 -0.000007773 0.000002591 31 6 0.000077319 -0.000063189 0.000038386 32 1 0.000005660 -0.000002848 0.000003645 33 6 0.000110025 -0.000090277 0.000024881 34 6 0.000109117 -0.000087220 0.000037997 35 1 0.000008094 -0.000005861 0.000003464 36 1 0.000008517 -0.000005946 0.000002931 37 1 0.000007548 -0.000006820 0.000002644 38 6 0.000033196 -0.000043300 0.000024530 39 1 0.000000557 -0.000004311 0.000001491 40 7 0.000941018 -0.000780532 -0.000140647 41 1 0.000046159 -0.000039574 0.000001601 42 1 0.000041383 -0.000059780 -0.000001935 43 1 0.000046074 -0.000038946 -0.000011119 44 1 -0.000183712 0.000111455 0.000008083 45 1 0.000002296 -0.000003328 0.000001306 46 6 0.000031790 -0.000007657 0.000007813 47 1 0.000002383 -0.000000254 0.000000636 48 1 0.000004128 -0.000000069 0.000000274 49 6 0.000012921 0.000001391 0.000000138 50 6 0.000003052 0.000006328 -0.000002016 51 1 0.000000378 -0.000000657 -0.000000650 52 1 -0.000000332 0.000001325 -0.000000374 53 1 0.000001020 0.000000917 0.000000129 54 6 0.000006888 0.000002305 -0.000001348 55 1 0.000000980 0.000000121 0.000000297 56 6 0.000000858 0.000005420 -0.000005331 57 1 0.000000747 -0.000000419 0.000000142 58 1 0.000000165 0.000000606 -0.000000235 59 17 0.000015077 0.000028357 0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941018 RMS 0.000149104 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 0.1919 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 4.488251 -0.967074 0.963375 2 6 0 1.847793 0.625560 0.422995 3 6 0 2.480756 0.694460 -0.767637 4 6 0 2.572124 -0.524903 -1.641669 5 6 0 3.941564 -1.231753 -1.537793 6 6 0 4.150204 -1.792074 -0.142807 7 1 0 1.369274 -0.323888 0.670284 8 1 0 1.786100 -1.241042 -1.383216 9 1 0 2.418083 -0.246439 -2.690156 10 1 0 3.974294 -2.056746 -2.254968 11 1 0 4.748993 -0.549329 -1.818359 12 1 0 3.408668 -2.551721 0.122130 13 6 0 4.190183 -1.430202 2.340266 14 1 0 3.798000 -2.446745 2.371681 15 1 0 5.065467 -1.336031 2.990307 16 1 0 3.430145 -0.760644 2.763820 17 6 0 5.370852 0.215872 0.846337 18 1 0 5.085329 0.981865 1.571082 19 1 0 6.384760 -0.101417 1.131464 20 1 0 5.408748 0.647006 -0.150299 21 6 0 3.099450 1.942655 -1.329609 22 1 0 2.424407 2.382872 -2.071937 23 1 0 3.297079 2.706117 -0.576968 24 1 0 4.036699 1.730314 -1.855000 25 6 0 1.606693 1.723694 1.410139 26 1 0 1.884842 1.372332 2.413485 27 1 0 2.233592 2.594226 1.201350 28 6 0 0.120379 2.155695 1.471720 29 1 0 -0.494910 1.273530 1.667346 30 1 0 0.005797 2.809947 2.344240 31 6 0 -1.191429 2.373109 -0.669727 32 1 0 -1.489230 3.024909 -1.491812 33 6 0 -0.362639 2.895262 0.248081 34 6 0 0.115431 4.317802 0.127974 35 1 0 1.209359 4.387627 0.119346 36 1 0 -0.253498 4.791000 -0.783924 37 1 0 -0.227086 4.916074 0.980105 38 6 0 -1.818777 1.012574 -0.702530 39 1 0 -1.414588 0.359370 0.076234 40 7 0 6.477758 -3.479779 -0.568212 41 1 0 6.110372 -4.291045 -1.056274 42 1 0 7.161379 -3.047228 -1.181910 43 1 0 6.978230 -3.824410 0.245371 44 1 0 5.164346 -2.421305 -0.183555 45 1 0 -1.576098 0.538339 -1.661846 46 6 0 -3.351258 1.084156 -0.548558 47 1 0 -3.585608 1.559516 0.408514 48 1 0 -3.750864 1.742429 -1.331467 49 6 0 -4.037029 -0.256731 -0.634504 50 6 0 -4.005215 -0.921582 -1.981726 51 1 0 -2.990313 -1.234211 -2.251402 52 1 0 -4.648959 -1.798606 -2.043820 53 1 0 -4.333125 -0.217729 -2.753938 54 6 0 -4.636807 -0.766388 0.453851 55 1 0 -4.634674 -0.174330 1.366808 56 6 0 -5.347222 -2.067681 0.555629 57 1 0 -5.046103 -2.614892 1.449746 58 1 0 -5.203188 -2.708988 -0.311186 59 17 0 -7.138279 -1.834857 0.724666 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3066824 0.0830290 0.0733790 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.9607627569 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000031 -0.000037 -0.000031 Rot= 1.000000 -0.000003 -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) = -1298.94846794 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10305976D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85724755D-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 -0.000507016 0.000400256 -0.000150115 2 6 0.000137711 -0.000104140 0.000181480 3 6 0.000074364 -0.000046217 0.000122032 4 6 -0.000066907 0.000047228 0.000003908 5 6 -0.000102087 -0.000014099 -0.000128584 6 6 0.000157843 -0.000120329 -0.000076937 7 1 0.000007225 -0.000005213 0.000009105 8 1 -0.000003248 0.000004689 -0.000000510 9 1 -0.000007733 0.000010848 0.000007708 10 1 -0.000012434 -0.000002971 -0.000005274 11 1 -0.000005422 -0.000007122 -0.000012443 12 1 -0.000003311 0.000007197 -0.000009559 13 6 -0.000831253 0.000738170 -0.000093584 14 1 -0.000060795 0.000094145 0.000002435 15 1 -0.000084970 0.000027896 -0.000019535 16 1 0.000009266 0.000029241 -0.000042953 17 6 -0.000302525 0.000120623 -0.000283339 18 1 -0.000012421 0.000144638 0.000153557 19 1 0.000125863 -0.000074239 -0.000019325 20 1 -0.000034651 0.000032745 -0.000061090 21 6 0.000044287 0.000034403 0.000166192 22 1 0.000024413 -0.000005373 0.000078990 23 1 0.000020283 -0.000044570 -0.000018002 24 1 -0.000060135 0.000016864 0.000013090 25 6 0.000097762 -0.000091144 0.000151577 26 1 0.000000083 -0.000005721 0.000011021 27 1 0.000007911 -0.000007813 0.000012991 28 6 0.000074204 -0.000094159 0.000035565 29 1 0.000005670 -0.000006624 0.000000330 30 1 0.000002570 -0.000007338 0.000002144 31 6 0.000073415 -0.000060078 0.000035596 32 1 0.000005435 -0.000002874 0.000003603 33 6 0.000104641 -0.000085464 0.000021400 34 6 0.000102785 -0.000082181 0.000033518 35 1 0.000007555 -0.000005338 0.000003137 36 1 0.000008099 -0.000005738 0.000002719 37 1 0.000007027 -0.000006450 0.000002057 38 6 0.000030805 -0.000040880 0.000022935 39 1 0.000000272 -0.000003848 0.000001229 40 7 0.000933043 -0.000776738 -0.000148949 41 1 0.000044907 -0.000038991 0.000001311 42 1 0.000039912 -0.000059909 -0.000001622 43 1 0.000045480 -0.000038670 -0.000013139 44 1 -0.000172872 0.000103168 0.000005244 45 1 0.000002119 -0.000003110 0.000001266 46 6 0.000029168 -0.000006823 0.000006230 47 1 0.000002123 -0.000000194 0.000000436 48 1 0.000003947 -0.000000195 0.000000241 49 6 0.000011609 0.000001565 -0.000000419 50 6 0.000002404 0.000005581 -0.000002053 51 1 0.000000277 -0.000000653 -0.000000624 52 1 -0.000000239 0.000001339 -0.000000289 53 1 0.000000984 0.000000673 0.000000175 54 6 0.000005865 0.000002823 -0.000001529 55 1 0.000000828 0.000000129 0.000000160 56 6 0.000000751 0.000005454 -0.000004673 57 1 0.000000707 -0.000000265 0.000000133 58 1 0.000000213 0.000000651 -0.000000046 59 17 0.000014191 0.000025144 0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933043 RMS 0.000147215 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 = 0.19190 NET REACTION COORDINATE UP TO THIS POINT = 0.19190 # 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 4.481098 -0.960708 0.961552 2 6 0 1.849873 0.623880 0.425665 3 6 0 2.481917 0.693663 -0.765870 4 6 0 2.571282 -0.524369 -1.641628 5 6 0 3.940205 -1.232081 -1.539690 6 6 0 4.150064 -1.792385 -0.144486 7 1 0 1.370485 -0.325333 0.672065 8 1 0 1.784995 -1.240267 -1.383390 9 1 0 2.416393 -0.243990 -2.689462 10 1 0 3.971782 -2.057364 -2.256478 11 1 0 4.748061 -0.550554 -1.821210 12 1 0 3.405986 -2.549363 0.120917 13 6 0 4.178365 -1.419702 2.338527 14 1 0 3.781975 -2.434467 2.371354 15 1 0 5.054089 -1.328584 2.988587 16 1 0 3.422132 -0.745669 2.761369 17 6 0 5.367493 0.218997 0.843747 18 1 0 5.091647 0.984204 1.573338 19 1 0 6.381539 -0.106482 1.120814 20 1 0 5.402909 0.652491 -0.152054 21 6 0 3.099959 1.942540 -1.326771 22 1 0 2.421883 2.385747 -2.064429 23 1 0 3.302149 2.703544 -0.572954 24 1 0 4.034139 1.730317 -1.857390 25 6 0 1.608175 1.722193 1.412350 26 1 0 1.885011 1.371063 2.416154 27 1 0 2.235304 2.592638 1.203996 28 6 0 0.121565 2.154204 1.472268 29 1 0 -0.493808 1.272020 1.667493 30 1 0 0.006418 2.808392 2.344755 31 6 0 -1.190281 2.372161 -0.669182 32 1 0 -1.488089 3.024280 -1.491012 33 6 0 -0.360998 2.893920 0.248452 34 6 0 0.117068 4.316501 0.128523 35 1 0 1.210991 4.386480 0.120033 36 1 0 -0.251826 4.789768 -0.783349 37 1 0 -0.225617 4.914678 0.980654 38 6 0 -1.818269 1.011925 -0.702170 39 1 0 -1.414516 0.358435 0.076594 40 7 0 6.488760 -3.488952 -0.569760 41 1 0 6.120141 -4.300253 -1.056697 42 1 0 7.172877 -3.058654 -1.184344 43 1 0 6.989454 -3.833763 0.243507 44 1 0 5.159152 -2.418649 -0.183712 45 1 0 -1.575699 0.537688 -1.661515 46 6 0 -3.350780 1.084044 -0.548444 47 1 0 -3.585149 1.559450 0.408601 48 1 0 -3.750049 1.742433 -1.331418 49 6 0 -4.036840 -0.256715 -0.634497 50 6 0 -4.005159 -0.921483 -1.981765 51 1 0 -2.990335 -1.234310 -2.251514 52 1 0 -4.649067 -1.798377 -2.043888 53 1 0 -4.332981 -0.217531 -2.753925 54 6 0 -4.636700 -0.766336 0.453830 55 1 0 -4.634518 -0.174322 1.366819 56 6 0 -5.347204 -2.067603 0.555565 57 1 0 -5.046033 -2.614859 1.449640 58 1 0 -5.203194 -2.708877 -0.311277 59 17 0 -7.138201 -1.834717 0.724674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3067194 0.0830377 0.0733849 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.0776419782 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000037 0.000008 -0.000023 Rot= 1.000000 0.000010 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) = -1298.94857680 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 0.10209136D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84889445D-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 -0.000469766 0.000419584 -0.000126838 2 6 0.000139619 -0.000119240 0.000172631 3 6 0.000076670 -0.000058249 0.000116952 4 6 -0.000052643 0.000032848 -0.000005399 5 6 -0.000086161 -0.000024751 -0.000133641 6 6 -0.000032117 -0.000002567 -0.000118479 7 1 0.000007373 -0.000008658 0.000009933 8 1 -0.000005351 0.000003764 -0.000001521 9 1 -0.000009038 0.000012953 0.000004065 10 1 -0.000013825 -0.000004184 -0.000008081 11 1 -0.000004735 -0.000007084 -0.000016375 12 1 -0.000015943 0.000013971 -0.000005964 13 6 -0.000799015 0.000711050 -0.000108722 14 1 -0.000092913 0.000077571 0.000000642 15 1 -0.000073865 0.000040113 -0.000015101 16 1 -0.000038087 0.000082338 -0.000017654 17 6 -0.000220977 0.000217227 -0.000176592 18 1 0.000036119 0.000006757 0.000001083 19 1 -0.000027135 -0.000021768 -0.000061078 20 1 -0.000031526 0.000029168 -0.000004184 21 6 0.000037387 -0.000012895 0.000193071 22 1 -0.000016077 0.000017796 0.000040651 23 1 0.000030207 -0.000014295 0.000024587 24 1 -0.000012343 -0.000001834 -0.000015789 25 6 0.000102579 -0.000112958 0.000149506 26 1 0.000000565 -0.000007469 0.000014026 27 1 0.000009921 -0.000009505 0.000014703 28 6 0.000084687 -0.000108131 0.000040154 29 1 0.000006293 -0.000008654 0.000000558 30 1 0.000003728 -0.000009047 0.000002210 31 6 0.000081815 -0.000066709 0.000040746 32 1 0.000006830 -0.000004259 0.000003865 33 6 0.000115259 -0.000095601 0.000030176 34 6 0.000118604 -0.000093826 0.000043731 35 1 0.000009551 -0.000007213 0.000003179 36 1 0.000010075 -0.000007576 0.000002491 37 1 0.000008824 -0.000008274 0.000002162 38 6 0.000037176 -0.000046113 0.000026982 39 1 0.000000514 -0.000005568 0.000001966 40 7 0.000825705 -0.000682615 -0.000108020 41 1 0.000054515 -0.000048201 0.000001352 42 1 0.000061861 -0.000062647 -0.000010956 43 1 0.000059916 -0.000049767 -0.000009516 44 1 -0.000014739 0.000007298 0.000000024 45 1 0.000002552 -0.000004424 0.000001849 46 6 0.000035264 -0.000007948 0.000009996 47 1 0.000002759 -0.000000572 -0.000000038 48 1 0.000004938 -0.000000504 -0.000000233 49 6 0.000013931 0.000001841 0.000001149 50 6 0.000003700 0.000009388 -0.000002944 51 1 0.000000022 -0.000001199 -0.000000586 52 1 -0.000000472 0.000000746 -0.000000293 53 1 0.000001039 0.000000386 -0.000000039 54 6 0.000008161 0.000003492 -0.000001198 55 1 0.000000936 0.000000049 -0.000000191 56 6 0.000001441 0.000005619 -0.000005532 57 1 0.000000416 0.000000279 -0.000000420 58 1 0.000000064 0.000000419 -0.000000220 59 17 0.000015710 0.000029646 0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825705 RMS 0.000134992 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 = 0.19161 NET REACTION COORDINATE UP TO THIS POINT = 0.38350 # 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 4.473944 -0.954312 0.959553 2 6 0 1.851987 0.621951 0.428224 3 6 0 2.483102 0.692715 -0.764192 4 6 0 2.570518 -0.523910 -1.641800 5 6 0 3.938946 -1.232482 -1.541762 6 6 0 4.149704 -1.792482 -0.146247 7 1 0 1.371786 -0.327062 0.673713 8 1 0 1.783972 -1.239604 -1.383856 9 1 0 2.414791 -0.241527 -2.688964 10 1 0 3.969319 -2.058130 -2.258086 11 1 0 4.747227 -0.551871 -1.824282 12 1 0 3.403115 -2.546828 0.119620 13 6 0 4.166130 -1.408764 2.336714 14 1 0 3.764263 -2.421269 2.371151 15 1 0 5.042403 -1.321488 2.986764 16 1 0 3.414449 -0.729205 2.758747 17 6 0 5.364073 0.222245 0.840918 18 1 0 5.097272 0.986754 1.574524 19 1 0 6.377972 -0.110794 1.110514 20 1 0 5.397343 0.657802 -0.154076 21 6 0 3.100582 1.942305 -1.323874 22 1 0 2.419268 2.388934 -2.056557 23 1 0 3.307782 2.700601 -0.568628 24 1 0 4.031538 1.730069 -1.860127 25 6 0 1.609772 1.720343 1.414588 26 1 0 1.885271 1.369333 2.418821 27 1 0 2.237189 2.590686 1.206765 28 6 0 0.122906 2.152463 1.472910 29 1 0 -0.492601 1.270290 1.667710 30 1 0 0.007248 2.806569 2.345382 31 6 0 -1.188966 2.371080 -0.668530 32 1 0 -1.486728 3.023524 -1.490119 33 6 0 -0.359174 2.892387 0.248948 34 6 0 0.118989 4.314976 0.129198 35 1 0 1.212913 4.385023 0.120842 36 1 0 -0.249825 4.788312 -0.782668 37 1 0 -0.223835 4.913096 0.981309 38 6 0 -1.817659 1.011171 -0.701725 39 1 0 -1.414404 0.357371 0.077050 40 7 0 6.499055 -3.497366 -0.570896 41 1 0 6.129466 -4.308900 -1.056620 42 1 0 7.183829 -3.069468 -1.186354 43 1 0 6.999972 -3.842259 0.242138 44 1 0 5.154617 -2.416326 -0.183819 45 1 0 -1.575189 0.536913 -1.661087 46 6 0 -3.350201 1.083906 -0.548299 47 1 0 -3.584605 1.559380 0.408702 48 1 0 -3.749068 1.742419 -1.331370 49 6 0 -4.036609 -0.256691 -0.634482 50 6 0 -4.005087 -0.921359 -1.981805 51 1 0 -2.990352 -1.234420 -2.251630 52 1 0 -4.649180 -1.798112 -2.043957 53 1 0 -4.332804 -0.217304 -2.753913 54 6 0 -4.636563 -0.766278 0.453809 55 1 0 -4.634317 -0.174322 1.366837 56 6 0 -5.347178 -2.067510 0.555487 57 1 0 -5.045962 -2.614816 1.449518 58 1 0 -5.203202 -2.708754 -0.311382 59 17 0 -7.138115 -1.834550 0.724678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3067982 0.0830495 0.0733954 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.2460108302 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000041 0.000015 -0.000021 Rot= 1.000000 0.000012 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) = -1298.94868315 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 0.10104194D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84234973D-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 -0.000488476 0.000415695 -0.000169440 2 6 0.000136876 -0.000136432 0.000166269 3 6 0.000084266 -0.000067710 0.000099771 4 6 -0.000046701 0.000028024 -0.000024740 5 6 -0.000082414 -0.000027793 -0.000133168 6 6 -0.000122188 0.000078743 -0.000061227 7 1 0.000007491 -0.000008714 0.000007733 8 1 -0.000005377 0.000003575 -0.000002884 9 1 -0.000008745 0.000014038 0.000005236 10 1 -0.000014304 -0.000004806 -0.000010564 11 1 -0.000005050 -0.000006838 -0.000016921 12 1 -0.000008137 0.000015276 -0.000013431 13 6 -0.000829910 0.000736698 -0.000122383 14 1 -0.000094870 0.000087756 -0.000002371 15 1 -0.000066864 0.000033028 -0.000014169 16 1 -0.000019422 0.000076279 -0.000017562 17 6 -0.000176496 0.000224194 -0.000131641 18 1 0.000039027 -0.000027526 -0.000040186 19 1 -0.000081492 0.000000140 -0.000074398 20 1 -0.000025017 0.000029702 -0.000006078 21 6 0.000050480 -0.000006286 0.000179408 22 1 0.000001600 0.000008212 0.000061973 23 1 0.000029177 -0.000029618 0.000008495 24 1 -0.000034814 0.000005718 -0.000004536 25 6 0.000109954 -0.000132301 0.000145084 26 1 0.000001417 -0.000010906 0.000013474 27 1 0.000010764 -0.000011861 0.000015642 28 6 0.000091722 -0.000122442 0.000044241 29 1 0.000006983 -0.000009923 0.000001424 30 1 0.000005663 -0.000010953 0.000003570 31 6 0.000090902 -0.000075166 0.000045653 32 1 0.000008053 -0.000004475 0.000005291 33 6 0.000125005 -0.000106087 0.000035392 34 6 0.000134381 -0.000106660 0.000048394 35 1 0.000011327 -0.000008723 0.000004910 36 1 0.000011806 -0.000008414 0.000004103 37 1 0.000010723 -0.000009265 0.000003916 38 6 0.000043080 -0.000052491 0.000031685 39 1 0.000000614 -0.000006075 0.000002652 40 7 0.000766424 -0.000615167 -0.000076218 41 1 0.000048168 -0.000046141 0.000000903 42 1 0.000056800 -0.000058419 -0.000008500 43 1 0.000057691 -0.000045337 -0.000003337 44 1 0.000064012 -0.000043780 -0.000005909 45 1 0.000003070 -0.000004547 0.000002563 46 6 0.000040882 -0.000009888 0.000010414 47 1 0.000003256 -0.000000485 0.000000600 48 1 0.000005829 -0.000000156 0.000000392 49 6 0.000016460 0.000001405 0.000001319 50 6 0.000005280 0.000008868 -0.000002730 51 1 -0.000000095 -0.000000625 -0.000000694 52 1 -0.000000622 0.000001583 -0.000000434 53 1 0.000001054 0.000001357 0.000000126 54 6 0.000009862 0.000003933 -0.000001225 55 1 0.000001236 -0.000000030 0.000000146 56 6 0.000001878 0.000006488 -0.000005453 57 1 0.000000432 0.000000221 -0.000000729 58 1 -0.000000052 0.000000759 -0.000000641 59 17 0.000017401 0.000034348 0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829910 RMS 0.000133901 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 = 0.19183 NET REACTION COORDINATE UP TO THIS POINT = 0.57533 # 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 4.466608 -0.947798 0.957295 2 6 0 1.854131 0.619763 0.430626 3 6 0 2.484339 0.691617 -0.762645 4 6 0 2.569822 -0.523516 -1.642205 5 6 0 3.937754 -1.232977 -1.543906 6 6 0 4.149154 -1.792361 -0.147944 7 1 0 1.373101 -0.329057 0.675122 8 1 0 1.782977 -1.239002 -1.384673 9 1 0 2.413384 -0.239042 -2.688686 10 1 0 3.966929 -2.059042 -2.259718 11 1 0 4.746436 -0.553259 -1.827435 12 1 0 3.400419 -2.544445 0.118216 13 6 0 4.153579 -1.397439 2.334734 14 1 0 3.744719 -2.407043 2.370784 15 1 0 5.031003 -1.315734 2.984221 16 1 0 3.407999 -0.711278 2.756753 17 6 0 5.360613 0.225581 0.837887 18 1 0 5.101789 0.989772 1.574449 19 1 0 6.373981 -0.114387 1.101215 20 1 0 5.392608 0.662616 -0.156520 21 6 0 3.101303 1.941972 -1.320932 22 1 0 2.416630 2.392361 -2.048204 23 1 0 3.313886 2.697265 -0.564143 24 1 0 4.028772 1.729779 -1.863140 25 6 0 1.611499 1.718129 1.416810 26 1 0 1.885649 1.367078 2.421417 27 1 0 2.239266 2.588350 1.209622 28 6 0 0.124414 2.150462 1.473628 29 1 0 -0.491274 1.268334 1.668002 30 1 0 0.008335 2.804460 2.346119 31 6 0 -1.187488 2.369864 -0.667780 32 1 0 -1.485166 3.022666 -1.489113 33 6 0 -0.357163 2.890658 0.249554 34 6 0 0.121197 4.313223 0.130011 35 1 0 1.215128 4.383252 0.121804 36 1 0 -0.247498 4.786682 -0.781836 37 1 0 -0.221716 4.911286 0.982123 38 6 0 -1.816949 1.010314 -0.701202 39 1 0 -1.414249 0.356185 0.077597 40 7 0 6.508583 -3.504960 -0.571585 41 1 0 6.138008 -4.316765 -1.056040 42 1 0 7.193995 -3.079421 -1.187912 43 1 0 7.009628 -3.849772 0.241358 44 1 0 5.150935 -2.414199 -0.183883 45 1 0 -1.574570 0.536023 -1.660574 46 6 0 -3.349522 1.083739 -0.548123 47 1 0 -3.583962 1.559283 0.408835 48 1 0 -3.747935 1.742403 -1.331290 49 6 0 -4.036335 -0.256667 -0.634457 50 6 0 -4.004998 -0.921210 -1.981848 51 1 0 -2.990363 -1.234522 -2.251764 52 1 0 -4.649305 -1.797798 -2.044048 53 1 0 -4.332595 -0.217017 -2.753882 54 6 0 -4.636397 -0.766218 0.453791 55 1 0 -4.634062 -0.174336 1.366869 56 6 0 -5.347143 -2.067402 0.555395 57 1 0 -5.045885 -2.614781 1.449368 58 1 0 -5.203217 -2.708598 -0.311517 59 17 0 -7.138019 -1.834354 0.724680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3069229 0.0830648 0.0734108 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.4745874594 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000038 0.000020 -0.000016 Rot= 1.000000 0.000013 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) = -1298.94878780 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 0.99943462D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83765388D-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 -0.000497310 0.000417735 -0.000176256 2 6 0.000136824 -0.000151228 0.000153085 3 6 0.000085918 -0.000075515 0.000088281 4 6 -0.000041900 0.000024271 -0.000039272 5 6 -0.000078153 -0.000031928 -0.000137770 6 6 -0.000087012 0.000060192 -0.000063027 7 1 0.000007278 -0.000009756 0.000006194 8 1 -0.000005144 0.000003256 -0.000004816 9 1 -0.000007355 0.000013653 0.000004064 10 1 -0.000013254 -0.000005273 -0.000009542 11 1 -0.000004634 -0.000007663 -0.000016793 12 1 -0.000009375 0.000013484 -0.000012277 13 6 -0.000839771 0.000745097 -0.000123708 14 1 -0.000095702 0.000106323 -0.000004613 15 1 -0.000069111 0.000022341 -0.000019639 16 1 -0.000000196 0.000071501 -0.000019200 17 6 -0.000188300 0.000216626 -0.000156069 18 1 0.000028224 -0.000008990 -0.000028760 19 1 -0.000063773 -0.000003242 -0.000061627 20 1 -0.000021619 0.000026506 -0.000014572 21 6 0.000056105 -0.000007215 0.000175182 22 1 0.000006340 0.000006316 0.000067245 23 1 0.000029746 -0.000034617 0.000004310 24 1 -0.000039122 0.000007171 -0.000003003 25 6 0.000116209 -0.000153133 0.000140714 26 1 0.000001919 -0.000013352 0.000012771 27 1 0.000011366 -0.000013707 0.000015524 28 6 0.000100825 -0.000137115 0.000048160 29 1 0.000007450 -0.000010870 0.000001748 30 1 0.000006890 -0.000012176 0.000004064 31 6 0.000099659 -0.000082293 0.000051224 32 1 0.000008914 -0.000004929 0.000005751 33 6 0.000134818 -0.000116794 0.000041681 34 6 0.000150234 -0.000119358 0.000056468 35 1 0.000012584 -0.000010139 0.000005538 36 1 0.000013206 -0.000009167 0.000004800 37 1 0.000012237 -0.000010204 0.000004659 38 6 0.000048621 -0.000058069 0.000035967 39 1 0.000000821 -0.000006552 0.000002994 40 7 0.000695458 -0.000543993 -0.000042794 41 1 0.000043959 -0.000039559 0.000004464 42 1 0.000050196 -0.000052688 -0.000004787 43 1 0.000051095 -0.000038433 -0.000000732 44 1 0.000024097 -0.000015074 -0.000001991 45 1 0.000003556 -0.000005023 0.000002916 46 6 0.000046510 -0.000011604 0.000012396 47 1 0.000003702 -0.000000609 0.000000761 48 1 0.000006512 -0.000000217 0.000000553 49 6 0.000018953 0.000001441 0.000001901 50 6 0.000006212 0.000010393 -0.000002894 51 1 -0.000000066 -0.000000596 -0.000000768 52 1 -0.000000641 0.000001796 -0.000000514 53 1 0.000001200 0.000001594 0.000000189 54 6 0.000011675 0.000003911 -0.000001018 55 1 0.000001494 -0.000000123 0.000000209 56 6 0.000002279 0.000007191 -0.000006348 57 1 0.000000448 0.000000175 -0.000000853 58 1 -0.000000087 0.000000870 -0.000000770 59 17 0.000018987 0.000039363 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839771 RMS 0.000131128 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 = 0.19177 NET REACTION COORDINATE UP TO THIS POINT = 0.76710 # 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 4.459040 -0.941097 0.954891 2 6 0 1.856313 0.617326 0.432862 3 6 0 2.485618 0.690392 -0.761258 4 6 0 2.569181 -0.523167 -1.642862 5 6 0 3.936594 -1.233547 -1.546121 6 6 0 4.148398 -1.792059 -0.149602 7 1 0 1.374420 -0.331302 0.676270 8 1 0 1.781990 -1.238440 -1.385869 9 1 0 2.412177 -0.236534 -2.688655 10 1 0 3.964611 -2.060109 -2.261329 11 1 0 4.745696 -0.554745 -1.830655 12 1 0 3.397654 -2.542024 0.116784 13 6 0 4.140891 -1.385873 2.332648 14 1 0 3.723512 -2.391896 2.370199 15 1 0 5.020150 -1.311599 2.980879 16 1 0 3.403066 -0.692098 2.755670 17 6 0 5.357103 0.229004 0.834707 18 1 0 5.105466 0.993347 1.573400 19 1 0 6.369677 -0.117524 1.092910 20 1 0 5.388632 0.666906 -0.159360 21 6 0 3.102106 1.941553 -1.317997 22 1 0 2.414045 2.395887 -2.039635 23 1 0 3.320231 2.693669 -0.559596 24 1 0 4.025961 1.729458 -1.866294 25 6 0 1.613350 1.715569 1.418992 26 1 0 1.886157 1.364346 2.423923 27 1 0 2.241511 2.585655 1.212512 28 6 0 0.126083 2.148210 1.474407 29 1 0 -0.489839 1.266162 1.668353 30 1 0 0.009673 2.802078 2.346943 31 6 0 -1.185861 2.368526 -0.666939 32 1 0 -1.483427 3.021716 -1.488004 33 6 0 -0.354977 2.888747 0.250260 34 6 0 0.123667 4.311260 0.130956 35 1 0 1.217609 4.381202 0.122895 36 1 0 -0.244885 4.784888 -0.780858 37 1 0 -0.219294 4.909267 0.983085 38 6 0 -1.816149 1.009362 -0.700612 39 1 0 -1.414050 0.354883 0.078216 40 7 0 6.517391 -3.511759 -0.571849 41 1 0 6.145881 -4.323873 -1.055008 42 1 0 7.203425 -3.088521 -1.189012 43 1 0 7.018499 -3.856376 0.241096 44 1 0 5.147341 -2.411878 -0.183771 45 1 0 -1.573859 0.535035 -1.659991 46 6 0 -3.348752 1.083543 -0.547913 47 1 0 -3.583227 1.559160 0.408999 48 1 0 -3.746665 1.742382 -1.331182 49 6 0 -4.036019 -0.256642 -0.634423 50 6 0 -4.004893 -0.921036 -1.981895 51 1 0 -2.990367 -1.234619 -2.251915 52 1 0 -4.649437 -1.797442 -2.044155 53 1 0 -4.332359 -0.216683 -2.753838 54 6 0 -4.636200 -0.766159 0.453776 55 1 0 -4.633757 -0.174367 1.366914 56 6 0 -5.347103 -2.067284 0.555289 57 1 0 -5.045805 -2.614754 1.449193 58 1 0 -5.203240 -2.708420 -0.311678 59 17 0 -7.137913 -1.834127 0.724682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3070889 0.0830832 0.0734308 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.7562690118 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000035 0.000024 -0.000011 Rot= 1.000000 0.000013 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) = -1298.94889143 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 0.98920104D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83404999D-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 -0.000510010 0.000424860 -0.000185024 2 6 0.000138987 -0.000166037 0.000142335 3 6 0.000087502 -0.000081784 0.000075740 4 6 -0.000039098 0.000022244 -0.000055387 5 6 -0.000076669 -0.000035540 -0.000140376 6 6 -0.000093020 0.000066856 -0.000060656 7 1 0.000007349 -0.000010748 0.000004864 8 1 -0.000005170 0.000003300 -0.000006850 9 1 -0.000006298 0.000013834 0.000002865 10 1 -0.000012848 -0.000005896 -0.000009086 11 1 -0.000004415 -0.000008397 -0.000016893 12 1 -0.000010536 0.000013138 -0.000011889 13 6 -0.000848565 0.000754646 -0.000110340 14 1 -0.000094796 0.000132188 -0.000005486 15 1 -0.000083198 0.000009397 -0.000032905 16 1 0.000027640 0.000059674 -0.000023735 17 6 -0.000198567 0.000213950 -0.000173185 18 1 0.000019785 0.000003633 -0.000023147 19 1 -0.000051458 -0.000004899 -0.000050832 20 1 -0.000019199 0.000023870 -0.000020467 21 6 0.000060100 -0.000009569 0.000170661 22 1 0.000009151 0.000005064 0.000070368 23 1 0.000030272 -0.000037759 0.000002217 24 1 -0.000041155 0.000007999 -0.000002276 25 6 0.000123311 -0.000173114 0.000136929 26 1 0.000002481 -0.000015794 0.000012113 27 1 0.000012098 -0.000015591 0.000015607 28 6 0.000110222 -0.000151846 0.000051159 29 1 0.000008037 -0.000011951 0.000001995 30 1 0.000008125 -0.000013541 0.000004534 31 6 0.000107900 -0.000089041 0.000056432 32 1 0.000009773 -0.000005386 0.000006301 33 6 0.000144488 -0.000127300 0.000047361 34 6 0.000164926 -0.000131399 0.000064338 35 1 0.000013845 -0.000011501 0.000006193 36 1 0.000014598 -0.000009975 0.000005565 37 1 0.000013719 -0.000011250 0.000005426 38 6 0.000053766 -0.000063299 0.000039679 39 1 0.000001020 -0.000007085 0.000003287 40 7 0.000635561 -0.000480436 -0.000010482 41 1 0.000040484 -0.000035356 0.000006800 42 1 0.000046242 -0.000047903 -0.000002380 43 1 0.000046661 -0.000033392 0.000001453 44 1 0.000021815 -0.000012458 -0.000001132 45 1 0.000003999 -0.000005483 0.000003234 46 6 0.000051761 -0.000013270 0.000014390 47 1 0.000004159 -0.000000747 0.000000934 48 1 0.000007190 -0.000000274 0.000000747 49 6 0.000021374 0.000001374 0.000002500 50 6 0.000007161 0.000011794 -0.000003040 51 1 -0.000000044 -0.000000557 -0.000000849 52 1 -0.000000653 0.000002016 -0.000000586 53 1 0.000001340 0.000001818 0.000000269 54 6 0.000013486 0.000003691 -0.000000803 55 1 0.000001748 -0.000000228 0.000000276 56 6 0.000002641 0.000007691 -0.000007243 57 1 0.000000457 0.000000122 -0.000000988 58 1 -0.000000130 0.000000980 -0.000000898 59 17 0.000020655 0.000044665 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848565 RMS 0.000130077 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 = 0.19180 NET REACTION COORDINATE UP TO THIS POINT = 0.95890 # 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 4.451289 -0.934266 0.952359 2 6 0 1.858543 0.614668 0.434931 3 6 0 2.486920 0.689066 -0.760045 4 6 0 2.568580 -0.522848 -1.643767 5 6 0 3.935451 -1.234186 -1.548384 6 6 0 4.147435 -1.791586 -0.151205 7 1 0 1.375776 -0.333776 0.677177 8 1 0 1.780988 -1.237889 -1.387443 9 1 0 2.411175 -0.233994 -2.688874 10 1 0 3.962339 -2.061320 -2.262903 11 1 0 4.744993 -0.556327 -1.833920 12 1 0 3.394839 -2.539593 0.115338 13 6 0 4.128160 -1.374153 2.330485 14 1 0 3.700653 -2.375830 2.369421 15 1 0 5.009932 -1.309308 2.976710 16 1 0 3.399878 -0.671735 2.755590 17 6 0 5.353544 0.232500 0.831418 18 1 0 5.108277 0.997428 1.571462 19 1 0 6.365100 -0.120173 1.085606 20 1 0 5.385340 0.670704 -0.162541 21 6 0 3.102964 1.941070 -1.315105 22 1 0 2.411525 2.399472 -2.030953 23 1 0 3.326721 2.689870 -0.555041 24 1 0 4.023125 1.729133 -1.869549 25 6 0 1.615323 1.712694 1.421126 26 1 0 1.886789 1.361172 2.426334 27 1 0 2.243916 2.582635 1.215429 28 6 0 0.127904 2.145721 1.475230 29 1 0 -0.488290 1.263780 1.668740 30 1 0 0.011242 2.799431 2.347843 31 6 0 -1.184105 2.367081 -0.666018 32 1 0 -1.481538 3.020690 -1.486797 33 6 0 -0.352635 2.886667 0.251054 34 6 0 0.126368 4.309106 0.132025 35 1 0 1.220326 4.378901 0.124108 36 1 0 -0.242018 4.782950 -0.779740 37 1 0 -0.216600 4.907053 0.984191 38 6 0 -1.815268 1.008328 -0.699966 39 1 0 -1.413809 0.353475 0.078889 40 7 0 6.525483 -3.517774 -0.571703 41 1 0 6.153107 -4.330236 -1.053557 42 1 0 7.212125 -3.096765 -1.189668 43 1 0 7.026602 -3.862094 0.241324 44 1 0 5.143971 -2.409485 -0.183516 45 1 0 -1.573070 0.533964 -1.659354 46 6 0 -3.347900 1.083322 -0.547671 47 1 0 -3.582407 1.559009 0.409197 48 1 0 -3.745277 1.742356 -1.331041 49 6 0 -4.035666 -0.256620 -0.634379 50 6 0 -4.004773 -0.920841 -1.981943 51 1 0 -2.990365 -1.234710 -2.252081 52 1 0 -4.649574 -1.797049 -2.044276 53 1 0 -4.332097 -0.216306 -2.753780 54 6 0 -4.635975 -0.766103 0.453764 55 1 0 -4.633403 -0.174418 1.366973 56 6 0 -5.347057 -2.067158 0.555168 57 1 0 -5.045723 -2.614738 1.448994 58 1 0 -5.203272 -2.708223 -0.311864 59 17 0 -7.137798 -1.833871 0.724683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3072924 0.0831044 0.0734550 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.0851822630 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000031 0.000027 -0.000005 Rot= 1.000000 0.000014 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) = -1298.94899498 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 0.97988925D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83156117D-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 -0.000524054 0.000433625 -0.000191434 2 6 0.000143117 -0.000180215 0.000133186 3 6 0.000088621 -0.000087005 0.000063653 4 6 -0.000037008 0.000020969 -0.000070613 5 6 -0.000076464 -0.000039097 -0.000143307 6 6 -0.000084577 0.000062702 -0.000060790 7 1 0.000007506 -0.000011753 0.000003633 8 1 -0.000005213 0.000003456 -0.000008828 9 1 -0.000005163 0.000013915 0.000001640 10 1 -0.000012425 -0.000006387 -0.000008338 11 1 -0.000004226 -0.000009203 -0.000016829 12 1 -0.000011975 0.000012610 -0.000011172 13 6 -0.000860475 0.000767541 -0.000088513 14 1 -0.000091160 0.000164521 -0.000005626 15 1 -0.000105655 -0.000005947 -0.000051925 16 1 0.000063692 0.000039941 -0.000031812 17 6 -0.000210155 0.000214007 -0.000190504 18 1 0.000012571 0.000014782 -0.000018152 19 1 -0.000040572 -0.000006079 -0.000041168 20 1 -0.000017008 0.000020432 -0.000023655 21 6 0.000062488 -0.000011730 0.000166620 22 1 0.000010953 0.000004198 0.000071991 23 1 0.000030534 -0.000039810 0.000000757 24 1 -0.000042021 0.000008528 -0.000002153 25 6 0.000131021 -0.000192178 0.000134246 26 1 0.000002905 -0.000017858 0.000011211 27 1 0.000012746 -0.000017260 0.000015574 28 6 0.000119966 -0.000166630 0.000053632 29 1 0.000008645 -0.000012993 0.000002138 30 1 0.000009248 -0.000014876 0.000004913 31 6 0.000115863 -0.000095576 0.000061416 32 1 0.000010501 -0.000005762 0.000006824 33 6 0.000154202 -0.000137795 0.000052644 34 6 0.000179091 -0.000143199 0.000072179 35 1 0.000014948 -0.000012724 0.000006811 36 1 0.000015823 -0.000010673 0.000006310 37 1 0.000015034 -0.000012230 0.000006176 38 6 0.000058660 -0.000068334 0.000042913 39 1 0.000001219 -0.000007569 0.000003494 40 7 0.000584088 -0.000424263 0.000019582 41 1 0.000037242 -0.000031020 0.000009131 42 1 0.000042213 -0.000043169 0.000000092 43 1 0.000042183 -0.000028379 0.000003359 44 1 0.000004087 0.000000084 0.000000518 45 1 0.000004371 -0.000005856 0.000003470 46 6 0.000056794 -0.000014930 0.000016371 47 1 0.000004588 -0.000000895 0.000001116 48 1 0.000007771 -0.000000322 0.000000953 49 6 0.000023726 0.000001233 0.000003102 50 6 0.000008068 0.000013131 -0.000003183 51 1 -0.000000023 -0.000000523 -0.000000922 52 1 -0.000000664 0.000002216 -0.000000658 53 1 0.000001473 0.000002025 0.000000347 54 6 0.000015305 0.000003343 -0.000000575 55 1 0.000001992 -0.000000349 0.000000344 56 6 0.000002962 0.000008076 -0.000008146 57 1 0.000000457 0.000000051 -0.000001119 58 1 -0.000000180 0.000001073 -0.000001025 59 17 0.000022345 0.000050125 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860475 RMS 0.000130306 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 = 0.19180 NET REACTION COORDINATE UP TO THIS POINT = 1.15070 # 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 4.443370 -0.927319 0.949739 2 6 0 1.860833 0.611820 0.436851 3 6 0 2.488238 0.687664 -0.759005 4 6 0 2.568011 -0.522547 -1.644899 5 6 0 3.934311 -1.234882 -1.550670 6 6 0 4.146274 -1.790961 -0.152742 7 1 0 1.377185 -0.336447 0.677870 8 1 0 1.779961 -1.237336 -1.389366 9 1 0 2.410368 -0.231430 -2.689326 10 1 0 3.960110 -2.062655 -2.264423 11 1 0 4.744318 -0.557994 -1.837197 12 1 0 3.391941 -2.537131 0.113903 13 6 0 4.115478 -1.362374 2.328266 14 1 0 3.676356 -2.358934 2.368426 15 1 0 5.000386 -1.308953 2.971701 16 1 0 3.398523 -0.650449 2.756577 17 6 0 5.349940 0.236050 0.828063 18 1 0 5.110324 1.001954 1.568788 19 1 0 6.360291 -0.122406 1.079239 20 1 0 5.382652 0.674049 -0.165994 21 6 0 3.103850 1.940539 -1.312289 22 1 0 2.409081 2.403041 -2.022284 23 1 0 3.333223 2.685951 -0.550552 24 1 0 4.020290 1.728831 -1.872850 25 6 0 1.617412 1.709551 1.423206 26 1 0 1.887541 1.357630 2.428648 27 1 0 2.246459 2.579344 1.218349 28 6 0 0.129864 2.143020 1.476080 29 1 0 -0.486631 1.261205 1.669143 30 1 0 0.013014 2.796542 2.348801 31 6 0 -1.182241 2.365546 -0.665030 32 1 0 -1.479529 3.019605 -1.485502 33 6 0 -0.350157 2.884442 0.251920 34 6 0 0.129263 4.306789 0.133207 35 1 0 1.223238 4.376390 0.125429 36 1 0 -0.238944 4.780892 -0.778493 37 1 0 -0.213683 4.904664 0.985430 38 6 0 -1.814320 1.007225 -0.699281 39 1 0 -1.413529 0.351976 0.079597 40 7 0 6.532922 -3.523064 -0.571189 41 1 0 6.159754 -4.335900 -1.051750 42 1 0 7.220152 -3.104197 -1.189911 43 1 0 7.034011 -3.867013 0.241978 44 1 0 5.140663 -2.406956 -0.183105 45 1 0 -1.572220 0.532831 -1.658681 46 6 0 -3.346978 1.083076 -0.547401 47 1 0 -3.581510 1.558832 0.409428 48 1 0 -3.743792 1.742326 -1.330867 49 6 0 -4.035279 -0.256600 -0.634326 50 6 0 -4.004641 -0.920627 -1.981994 51 1 0 -2.990358 -1.234796 -2.252259 52 1 0 -4.649714 -1.796624 -2.044410 53 1 0 -4.331814 -0.215890 -2.753710 54 6 0 -4.635724 -0.766055 0.453756 55 1 0 -4.633006 -0.174490 1.367045 56 6 0 -5.347007 -2.067028 0.555034 57 1 0 -5.045642 -2.614736 1.448772 58 1 0 -5.203314 -2.708011 -0.312073 59 17 0 -7.137676 -1.833586 0.724682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3075282 0.0831281 0.0734830 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.4549705263 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000028 0.000029 -0.000000 Rot= 1.000000 0.000013 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) = -1298.94909940 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97205193D+02 **** Warning!!: The smallest alpha delta epsilon is 0.82996847D-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 -0.000540186 0.000445220 -0.000198869 2 6 0.000149460 -0.000193818 0.000126347 3 6 0.000089797 -0.000091532 0.000052658 4 6 -0.000035883 0.000020364 -0.000085305 5 6 -0.000077579 -0.000042514 -0.000145681 6 6 -0.000092215 0.000068301 -0.000059721 7 1 0.000007928 -0.000012802 0.000002647 8 1 -0.000005340 0.000003728 -0.000010701 9 1 -0.000004244 0.000014178 0.000000499 10 1 -0.000012295 -0.000006916 -0.000007889 11 1 -0.000004110 -0.000009898 -0.000016852 12 1 -0.000013153 0.000012532 -0.000010856 13 6 -0.000873355 0.000783290 -0.000059324 14 1 -0.000086977 0.000200194 -0.000004796 15 1 -0.000136036 -0.000022396 -0.000076185 16 1 0.000103538 0.000015932 -0.000041931 17 6 -0.000220797 0.000218178 -0.000203286 18 1 0.000007505 0.000021900 -0.000016970 19 1 -0.000034656 -0.000006090 -0.000033995 20 1 -0.000015036 0.000017214 -0.000024781 21 6 0.000063349 -0.000014939 0.000163273 22 1 0.000010959 0.000004102 0.000071875 23 1 0.000030897 -0.000040265 0.000000921 24 1 -0.000041398 0.000008511 -0.000002833 25 6 0.000139451 -0.000209937 0.000132801 26 1 0.000003572 -0.000019971 0.000010461 27 1 0.000013452 -0.000018787 0.000015607 28 6 0.000129979 -0.000181312 0.000055476 29 1 0.000009327 -0.000014103 0.000002200 30 1 0.000010302 -0.000016259 0.000005245 31 6 0.000123525 -0.000101919 0.000066049 32 1 0.000011187 -0.000006112 0.000007367 33 6 0.000163905 -0.000148204 0.000057435 34 6 0.000192440 -0.000154565 0.000079849 35 1 0.000016007 -0.000013869 0.000007436 36 1 0.000016980 -0.000011355 0.000007060 37 1 0.000016260 -0.000013239 0.000006934 38 6 0.000063302 -0.000073174 0.000045617 39 1 0.000001426 -0.000008075 0.000003641 40 7 0.000542365 -0.000375993 0.000047247 41 1 0.000034519 -0.000027673 0.000010992 42 1 0.000039410 -0.000039018 0.000001976 43 1 0.000038798 -0.000024399 0.000005182 44 1 0.000001281 0.000002552 0.000001172 45 1 0.000004701 -0.000006195 0.000003654 46 6 0.000061589 -0.000016594 0.000018337 47 1 0.000005022 -0.000001057 0.000001312 48 1 0.000008316 -0.000000358 0.000001174 49 6 0.000026012 0.000001025 0.000003710 50 6 0.000008937 0.000014387 -0.000003317 51 1 -0.000000011 -0.000000491 -0.000000996 52 1 -0.000000681 0.000002409 -0.000000728 53 1 0.000001601 0.000002225 0.000000428 54 6 0.000017118 0.000002895 -0.000000361 55 1 0.000002233 -0.000000478 0.000000420 56 6 0.000003245 0.000008350 -0.000009039 57 1 0.000000453 -0.000000030 -0.000001246 58 1 -0.000000235 0.000001160 -0.000001156 59 17 0.000024038 0.000055689 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873355 RMS 0.000131960 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 = 0.19179 NET REACTION COORDINATE UP TO THIS POINT = 1.34249 # 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 4.435328 -0.920300 0.947049 2 6 0 1.863192 0.608817 0.438641 3 6 0 2.489559 0.686208 -0.758127 4 6 0 2.567466 -0.522259 -1.646227 5 6 0 3.933171 -1.235625 -1.552961 6 6 0 4.144940 -1.790205 -0.154211 7 1 0 1.378677 -0.339284 0.678395 8 1 0 1.778906 -1.236770 -1.391587 9 1 0 2.409734 -0.228849 -2.689982 10 1 0 3.957914 -2.064093 -2.265884 11 1 0 4.743666 -0.559732 -1.840467 12 1 0 3.388991 -2.534665 0.112483 13 6 0 4.102892 -1.350606 2.326003 14 1 0 3.650777 -2.341263 2.367227 15 1 0 4.991438 -1.310544 2.965895 16 1 0 3.398991 -0.628450 2.758570 17 6 0 5.346301 0.239635 0.824672 18 1 0 5.111690 1.006844 1.565503 19 1 0 6.355297 -0.124261 1.073710 20 1 0 5.380474 0.676999 -0.169657 21 6 0 3.104735 1.939976 -1.309571 22 1 0 2.406692 2.406569 -2.013683 23 1 0 3.339680 2.681958 -0.546167 24 1 0 4.017451 1.728568 -1.876188 25 6 0 1.619606 1.706191 1.425234 26 1 0 1.888407 1.353787 2.430872 27 1 0 2.249122 2.575836 1.221262 28 6 0 0.131945 2.140136 1.476944 29 1 0 -0.484866 1.258455 1.669543 30 1 0 0.014954 2.793436 2.349804 31 6 0 -1.180291 2.363940 -0.663989 32 1 0 -1.477427 3.018478 -1.484133 33 6 0 -0.347566 2.882093 0.252842 34 6 0 0.132313 4.304337 0.134487 35 1 0 1.226308 4.373708 0.126847 36 1 0 -0.235703 4.778740 -0.777131 37 1 0 -0.210583 4.902124 0.986790 38 6 0 -1.813316 1.006066 -0.698568 39 1 0 -1.413210 0.350398 0.080321 40 7 0 6.539758 -3.527688 -0.570348 41 1 0 6.165867 -4.340918 -1.049638 42 1 0 7.227561 -3.110875 -1.189782 43 1 0 7.040784 -3.871210 0.243009 44 1 0 5.137478 -2.404347 -0.182567 45 1 0 -1.571324 0.531651 -1.657988 46 6 0 -3.345998 1.082810 -0.547104 47 1 0 -3.580544 1.558626 0.409691 48 1 0 -3.742233 1.742295 -1.330658 49 6 0 -4.034864 -0.256583 -0.634264 50 6 0 -4.004498 -0.920397 -1.982045 51 1 0 -2.990346 -1.234878 -2.252448 52 1 0 -4.649859 -1.796171 -2.044555 53 1 0 -4.331512 -0.215441 -2.753629 54 6 0 -4.635449 -0.766013 0.453752 55 1 0 -4.632569 -0.174583 1.367129 56 6 0 -5.346954 -2.066894 0.554889 57 1 0 -5.045563 -2.614749 1.448530 58 1 0 -5.203366 -2.707786 -0.312303 59 17 0 -7.137546 -1.833276 0.724680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3077914 0.0831538 0.0735140 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.8591151158 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000024 0.000030 0.000004 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) = -1298.94920567 A.U. after 10 cycles NFock= 10 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 0.96594437D+02 **** Warning!!: The smallest alpha delta epsilon is 0.82922156D-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 -0.000558125 0.000459245 -0.000204290 2 6 0.000157927 -0.000206806 0.000121358 3 6 0.000090918 -0.000095873 0.000043440 4 6 -0.000035270 0.000020079 -0.000098671 5 6 -0.000079563 -0.000045744 -0.000148621 6 6 -0.000091366 0.000067774 -0.000060584 7 1 0.000008421 -0.000013836 0.000001846 8 1 -0.000005470 0.000003992 -0.000012392 9 1 -0.000003399 0.000014362 -0.000000565 10 1 -0.000012159 -0.000007360 -0.000007325 11 1 -0.000004007 -0.000010531 -0.000016833 12 1 -0.000014573 0.000012293 -0.000010245 13 6 -0.000888700 0.000802653 -0.000026909 14 1 -0.000081869 0.000237861 -0.000003611 15 1 -0.000171866 -0.000039540 -0.000104024 16 1 0.000146283 -0.000012253 -0.000053800 17 6 -0.000231269 0.000224530 -0.000215109 18 1 0.000003647 0.000026951 -0.000017255 19 1 -0.000031207 -0.000005527 -0.000028257 20 1 -0.000013159 0.000013940 -0.000024311 21 6 0.000063135 -0.000017668 0.000160412 22 1 0.000010674 0.000004060 0.000071354 23 1 0.000031049 -0.000040314 0.000001075 24 1 -0.000040736 0.000008501 -0.000003597 25 6 0.000148588 -0.000226753 0.000132656 26 1 0.000003869 -0.000021193 0.000009465 27 1 0.000014114 -0.000020099 0.000015614 28 6 0.000140270 -0.000195985 0.000057015 29 1 0.000010027 -0.000015166 0.000002178 30 1 0.000011225 -0.000017594 0.000005491 31 6 0.000131140 -0.000108120 0.000070511 32 1 0.000011761 -0.000006395 0.000007859 33 6 0.000173753 -0.000158673 0.000061904 34 6 0.000205362 -0.000165763 0.000087443 35 1 0.000016929 -0.000014875 0.000008021 36 1 0.000017991 -0.000011950 0.000007776 37 1 0.000017330 -0.000014187 0.000007645 38 6 0.000067808 -0.000077961 0.000047927 39 1 0.000001632 -0.000008550 0.000003715 40 7 0.000509208 -0.000335021 0.000072468 41 1 0.000032190 -0.000024457 0.000012737 42 1 0.000036757 -0.000035278 0.000003827 43 1 0.000035681 -0.000020746 0.000006738 44 1 -0.000010169 0.000010698 0.000002169 45 1 0.000004971 -0.000006475 0.000003751 46 6 0.000066309 -0.000018235 0.000020319 47 1 0.000005433 -0.000001226 0.000001513 48 1 0.000008773 -0.000000369 0.000001379 49 6 0.000028251 0.000000760 0.000004305 50 6 0.000009738 0.000015583 -0.000003473 51 1 0.000000010 -0.000000472 -0.000001066 52 1 -0.000000707 0.000002593 -0.000000794 53 1 0.000001719 0.000002427 0.000000494 54 6 0.000018874 0.000002317 -0.000000070 55 1 0.000002466 -0.000000619 0.000000465 56 6 0.000003512 0.000008584 -0.000009936 57 1 0.000000438 -0.000000111 -0.000001387 58 1 -0.000000296 0.000001238 -0.000001275 59 17 0.000025727 0.000061286 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888700 RMS 0.000134854 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 = 0.19177 NET REACTION COORDINATE UP TO THIS POINT = 1.53426 # 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 4.427182 -0.913222 0.944313 2 6 0 1.865631 0.605693 0.440332 3 6 0 2.490879 0.684717 -0.757392 4 6 0 2.566935 -0.521977 -1.647717 5 6 0 3.932023 -1.236401 -1.555242 6 6 0 4.143456 -1.789340 -0.155611 7 1 0 1.380264 -0.342253 0.678796 8 1 0 1.777819 -1.236188 -1.394053 9 1 0 2.409244 -0.226256 -2.690806 10 1 0 3.955745 -2.065611 -2.267280 11 1 0 4.743026 -0.561524 -1.843710 12 1 0 3.385978 -2.532184 0.111089 13 6 0 4.090437 -1.338909 2.323703 14 1 0 3.624168 -2.322907 2.365809 15 1 0 4.982975 -1.313993 2.959342 16 1 0 3.401179 -0.606038 2.761491 17 6 0 5.342636 0.243240 0.821274 18 1 0 5.112494 1.012032 1.561735 19 1 0 6.350152 -0.125815 1.068922 20 1 0 5.378732 0.679600 -0.173471 21 6 0 3.105599 1.939393 -1.306960 22 1 0 2.404345 2.410015 -2.005203 23 1 0 3.346028 2.677942 -0.541922 24 1 0 4.014608 1.728355 -1.879540 25 6 0 1.621895 1.702668 1.427212 26 1 0 1.889377 1.349736 2.433019 27 1 0 2.251876 2.572173 1.224146 28 6 0 0.134129 2.137100 1.477808 29 1 0 -0.483001 1.255551 1.669926 30 1 0 0.017026 2.790145 2.350836 31 6 0 -1.178275 2.362278 -0.662909 32 1 0 -1.475261 3.017323 -1.482702 33 6 0 -0.344887 2.879645 0.253806 34 6 0 0.135482 4.301777 0.135850 35 1 0 1.229498 4.370896 0.128345 36 1 0 -0.232338 4.776519 -0.775669 37 1 0 -0.207346 4.899456 0.988253 38 6 0 -1.812269 1.004864 -0.697840 39 1 0 -1.412858 0.348757 0.081046 40 7 0 6.546084 -3.531740 -0.569234 41 1 0 6.171534 -4.345372 -1.047285 42 1 0 7.234445 -3.116897 -1.189336 43 1 0 7.047024 -3.874801 0.244342 44 1 0 5.134316 -2.401621 -0.181909 45 1 0 -1.570397 0.530441 -1.657291 46 6 0 -3.344972 1.082526 -0.546784 47 1 0 -3.579518 1.558394 0.409984 48 1 0 -3.740619 1.742264 -1.330416 49 6 0 -4.034425 -0.256571 -0.634194 50 6 0 -4.004346 -0.920154 -1.982098 51 1 0 -2.990332 -1.234958 -2.252647 52 1 0 -4.650009 -1.795694 -2.044710 53 1 0 -4.331195 -0.214964 -2.753538 54 6 0 -4.635154 -0.765981 0.453751 55 1 0 -4.632098 -0.174697 1.367225 56 6 0 -5.346900 -2.066760 0.554734 57 1 0 -5.045486 -2.614775 1.448270 58 1 0 -5.203428 -2.707552 -0.312551 59 17 0 -7.137411 -1.832942 0.724677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3080768 0.0831813 0.0735477 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.2914137231 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000021 0.000030 0.000007 Rot= 1.000000 0.000012 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) = -1298.94931470 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 0.96201369D+02 **** Warning!!: The smallest alpha delta epsilon is 0.82915821D-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 -0.000578151 0.000476322 -0.000211716 2 6 0.000168391 -0.000219407 0.000118762 3 6 0.000092523 -0.000100090 0.000035942 4 6 -0.000035553 0.000020197 -0.000111170 5 6 -0.000082621 -0.000048853 -0.000151454 6 6 -0.000103579 0.000075628 -0.000060211 7 1 0.000008990 -0.000014723 0.000001283 8 1 -0.000005668 0.000004272 -0.000013868 9 1 -0.000002774 0.000014624 -0.000001443 10 1 -0.000012223 -0.000007810 -0.000007016 11 1 -0.000003987 -0.000011018 -0.000016840 12 1 -0.000015468 0.000012300 -0.000010028 13 6 -0.000904104 0.000824269 0.000005009 14 1 -0.000078098 0.000272448 -0.000001856 15 1 -0.000209454 -0.000056417 -0.000133250 16 1 0.000185967 -0.000038648 -0.000064892 17 6 -0.000241171 0.000233188 -0.000224049 18 1 0.000000982 0.000029563 -0.000019538 19 1 -0.000030793 -0.000004375 -0.000024025 20 1 -0.000011304 0.000011040 -0.000023188 21 6 0.000062126 -0.000021025 0.000158437 22 1 0.000009400 0.000004422 0.000070001 23 1 0.000031254 -0.000039484 0.000002031 24 1 -0.000039596 0.000008250 -0.000004706 25 6 0.000158320 -0.000242088 0.000133893 26 1 0.000004764 -0.000022775 0.000008860 27 1 0.000014786 -0.000021123 0.000015587 28 6 0.000150744 -0.000210515 0.000058070 29 1 0.000010731 -0.000016243 0.000002083 30 1 0.000012030 -0.000018867 0.000005694 31 6 0.000138591 -0.000114336 0.000074594 32 1 0.000012274 -0.000006647 0.000008333 33 6 0.000183673 -0.000169103 0.000065955 34 6 0.000217770 -0.000176677 0.000094833 35 1 0.000017775 -0.000015765 0.000008578 36 1 0.000018884 -0.000012488 0.000008451 37 1 0.000018261 -0.000015092 0.000008328 38 6 0.000072205 -0.000082648 0.000049812 39 1 0.000001848 -0.000009014 0.000003739 40 7 0.000485191 -0.000301377 0.000095239 41 1 0.000030188 -0.000021961 0.000014086 42 1 0.000034847 -0.000032046 0.000005280 43 1 0.000033360 -0.000017863 0.000008276 44 1 -0.000009021 0.000010516 0.000002634 45 1 0.000005193 -0.000006706 0.000003808 46 6 0.000070903 -0.000019912 0.000022283 47 1 0.000005833 -0.000001401 0.000001715 48 1 0.000009180 -0.000000381 0.000001604 49 6 0.000030458 0.000000463 0.000004909 50 6 0.000010487 0.000016762 -0.000003629 51 1 0.000000009 -0.000000459 -0.000001129 52 1 -0.000000745 0.000002769 -0.000000861 53 1 0.000001836 0.000002607 0.000000568 54 6 0.000020652 0.000001723 0.000000155 55 1 0.000002683 -0.000000756 0.000000536 56 6 0.000003734 0.000008738 -0.000010842 57 1 0.000000422 -0.000000205 -0.000001507 58 1 -0.000000357 0.000001304 -0.000001397 59 17 0.000027402 0.000066893 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904104 RMS 0.000138789 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 = 0.19173 NET REACTION COORDINATE UP TO THIS POINT = 1.72599 # 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 4.418968 -0.906114 0.941537 2 6 0 1.868151 0.602480 0.441951 3 6 0 2.492194 0.683204 -0.756776 4 6 0 2.566410 -0.521698 -1.649331 5 6 0 3.930863 -1.237202 -1.557504 6 6 0 4.141850 -1.788383 -0.156947 7 1 0 1.381956 -0.345320 0.679118 8 1 0 1.776701 -1.235587 -1.396706 9 1 0 2.408866 -0.223660 -2.691763 10 1 0 3.953593 -2.067188 -2.268616 11 1 0 4.742390 -0.563357 -1.846921 12 1 0 3.382943 -2.529718 0.109717 13 6 0 4.078116 -1.327317 2.321365 14 1 0 3.596675 -2.303911 2.364190 15 1 0 4.974845 -1.319208 2.952101 16 1 0 3.404972 -0.583400 2.765207 17 6 0 5.338959 0.246847 0.817887 18 1 0 5.112804 1.017454 1.557566 19 1 0 6.344886 -0.127103 1.064798 20 1 0 5.377374 0.681892 -0.177391 21 6 0 3.106426 1.938799 -1.304458 22 1 0 2.402014 2.413377 -1.996848 23 1 0 3.352257 2.673924 -0.537826 24 1 0 4.011746 1.728194 -1.882914 25 6 0 1.624270 1.699031 1.429150 26 1 0 1.890449 1.345536 2.435098 27 1 0 2.254707 2.568404 1.227000 28 6 0 0.136401 2.133940 1.478664 29 1 0 -0.481042 1.252516 1.670280 30 1 0 0.019197 2.786697 2.351887 31 6 0 -1.176210 2.360574 -0.661802 32 1 0 -1.473049 3.016153 -1.481221 33 6 0 -0.342139 2.877117 0.254798 34 6 0 0.138737 4.299135 0.137280 35 1 0 1.232776 4.367985 0.129910 36 1 0 -0.228881 4.774249 -0.774123 37 1 0 -0.204010 4.896683 0.989805 38 6 0 -1.811190 1.003630 -0.697108 39 1 0 -1.412474 0.347063 0.081758 40 7 0 6.551969 -3.535294 -0.567892 41 1 0 6.176808 -4.349331 -1.044737 42 1 0 7.240874 -3.122344 -1.188622 43 1 0 7.052804 -3.877874 0.245926 44 1 0 5.131249 -2.398831 -0.181158 45 1 0 -1.569452 0.529214 -1.656600 46 6 0 -3.343909 1.082228 -0.546444 47 1 0 -3.578441 1.558137 0.410307 48 1 0 -3.738967 1.742234 -1.330140 49 6 0 -4.033968 -0.256562 -0.634116 50 6 0 -4.004190 -0.919899 -1.982150 51 1 0 -2.990318 -1.235037 -2.252852 52 1 0 -4.650166 -1.795196 -2.044874 53 1 0 -4.330864 -0.214461 -2.753438 54 6 0 -4.634842 -0.765957 0.453755 55 1 0 -4.631598 -0.174831 1.367332 56 6 0 -5.346844 -2.066627 0.554571 57 1 0 -5.045413 -2.614817 1.447995 58 1 0 -5.203500 -2.707310 -0.312815 59 17 0 -7.137272 -1.832590 0.724673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3083798 0.0832100 0.0735833 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.7463295603 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000018 0.000029 0.000010 Rot= 1.000000 0.000011 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) = -1298.94942730 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 0.96050073D+02 **** Warning!!: The smallest alpha delta epsilon is 0.82974811D-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 -0.000600446 0.000495572 -0.000217718 2 6 0.000180483 -0.000231484 0.000117804 3 6 0.000094299 -0.000104464 0.000030340 4 6 -0.000036357 0.000020442 -0.000122284 5 6 -0.000086482 -0.000051836 -0.000155145 6 6 -0.000105139 0.000076506 -0.000061656 7 1 0.000009546 -0.000015449 0.000000888 8 1 -0.000005877 0.000004501 -0.000015099 9 1 -0.000002246 0.000014777 -0.000002197 10 1 -0.000012240 -0.000008173 -0.000006569 11 1 -0.000003991 -0.000011447 -0.000016809 12 1 -0.000016682 0.000011992 -0.000009372 13 6 -0.000922234 0.000848192 0.000034688 14 1 -0.000073706 0.000306406 -0.000000437 15 1 -0.000247846 -0.000072857 -0.000162677 16 1 0.000224173 -0.000065765 -0.000075856 17 6 -0.000251745 0.000242452 -0.000233696 18 1 -0.000001420 0.000031905 -0.000021495 19 1 -0.000030514 -0.000003376 -0.000020044 20 1 -0.000009436 0.000008148 -0.000021711 21 6 0.000060825 -0.000023511 0.000156957 22 1 0.000008638 0.000004440 0.000069013 23 1 0.000031185 -0.000038895 0.000002291 24 1 -0.000039108 0.000008251 -0.000005459 25 6 0.000168743 -0.000256578 0.000136209 26 1 0.000005335 -0.000023665 0.000008171 27 1 0.000015383 -0.000021907 0.000015531 28 6 0.000161508 -0.000225029 0.000059066 29 1 0.000011422 -0.000017220 0.000001927 30 1 0.000012688 -0.000020025 0.000005822 31 6 0.000146135 -0.000120565 0.000078579 32 1 0.000012679 -0.000006833 0.000008738 33 6 0.000193848 -0.000179654 0.000069805 34 6 0.000229982 -0.000187535 0.000102136 35 1 0.000018465 -0.000016495 0.000009072 36 1 0.000019615 -0.000012929 0.000009057 37 1 0.000019022 -0.000015900 0.000008931 38 6 0.000076599 -0.000087379 0.000051442 39 1 0.000002058 -0.000009423 0.000003694 40 7 0.000468234 -0.000273809 0.000115982 41 1 0.000028559 -0.000019450 0.000015383 42 1 0.000032945 -0.000029186 0.000006727 43 1 0.000031198 -0.000015206 0.000009503 44 1 -0.000017935 0.000016963 0.000003386 45 1 0.000005361 -0.000006873 0.000003802 46 6 0.000075492 -0.000021612 0.000024263 47 1 0.000006204 -0.000001575 0.000001911 48 1 0.000009506 -0.000000378 0.000001820 49 6 0.000032649 0.000000146 0.000005512 50 6 0.000011175 0.000017941 -0.000003794 51 1 -0.000000001 -0.000000460 -0.000001182 52 1 -0.000000794 0.000002934 -0.000000926 53 1 0.000001948 0.000002772 0.000000635 54 6 0.000022434 0.000001103 0.000000371 55 1 0.000002881 -0.000000893 0.000000605 56 6 0.000003929 0.000008860 -0.000011768 57 1 0.000000403 -0.000000301 -0.000001618 58 1 -0.000000417 0.000001359 -0.000001511 59 17 0.000029070 0.000072476 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922234 RMS 0.000143563 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 = 0.19168 NET REACTION COORDINATE UP TO THIS POINT = 1.91767 # 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 4.410691 -0.898973 0.938735 2 6 0 1.870757 0.599205 0.443525 3 6 0 2.493504 0.681680 -0.756257 4 6 0 2.565882 -0.521421 -1.651039 5 6 0 3.929682 -1.238020 -1.559740 6 6 0 4.140143 -1.787354 -0.158224 7 1 0 1.383746 -0.348452 0.679394 8 1 0 1.775548 -1.234964 -1.399496 9 1 0 2.408567 -0.221063 -2.692818 10 1 0 3.951447 -2.068810 -2.269891 11 1 0 4.741747 -0.565220 -1.850092 12 1 0 3.379874 -2.527251 0.108378 13 6 0 4.065931 -1.315856 2.318989 14 1 0 3.568543 -2.284349 2.362357 15 1 0 4.966885 -1.326009 2.944239 16 1 0 3.410177 -0.560806 2.769593 17 6 0 5.335278 0.250448 0.814526 18 1 0 5.112708 1.023074 1.553072 19 1 0 6.339516 -0.128190 1.061281 20 1 0 5.376368 0.683899 -0.181386 21 6 0 3.107211 1.938199 -1.302060 22 1 0 2.399698 2.416633 -1.988636 23 1 0 3.358343 2.669931 -0.533890 24 1 0 4.008867 1.728089 -1.886291 25 6 0 1.626720 1.695321 1.431053 26 1 0 1.891612 1.341253 2.437125 27 1 0 2.257593 2.564573 1.229814 28 6 0 0.138745 2.130684 1.479506 29 1 0 -0.478997 1.249369 1.670599 30 1 0 0.021441 2.783121 2.352946 31 6 0 -1.174108 2.358841 -0.660678 32 1 0 -1.470810 3.014974 -1.479702 33 6 0 -0.339338 2.874528 0.255809 34 6 0 0.142054 4.296432 0.138765 35 1 0 1.236114 4.365007 0.131530 36 1 0 -0.225364 4.771945 -0.772508 37 1 0 -0.200605 4.893827 0.991429 38 6 0 -1.810085 1.002371 -0.696379 39 1 0 -1.412062 0.345329 0.082450 40 7 0 6.557509 -3.538445 -0.566371 41 1 0 6.181778 -4.352884 -1.042047 42 1 0 7.246944 -3.127322 -1.187694 43 1 0 7.058230 -3.880540 0.247697 44 1 0 5.128180 -2.395937 -0.180323 45 1 0 -1.568497 0.527980 -1.655924 46 6 0 -3.342818 1.081917 -0.546087 47 1 0 -3.577318 1.557855 0.410657 48 1 0 -3.737289 1.742207 -1.329833 49 6 0 -4.033496 -0.256558 -0.634033 50 6 0 -4.004030 -0.919634 -1.982203 51 1 0 -2.990305 -1.235117 -2.253062 52 1 0 -4.650331 -1.794679 -2.045046 53 1 0 -4.330521 -0.213936 -2.753331 54 6 0 -4.634516 -0.765941 0.453762 55 1 0 -4.631073 -0.174983 1.367449 56 6 0 -5.346787 -2.066495 0.554400 57 1 0 -5.045344 -2.614872 1.447707 58 1 0 -5.203581 -2.707063 -0.313093 59 17 0 -7.137130 -1.832220 0.724669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3086964 0.0832398 0.0736205 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.2193781157 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000016 0.000027 0.000012 Rot= 1.000000 0.000009 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) = -1298.94954416 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 0.96183735D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83085765D-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 -0.000624298 0.000516972 -0.000227226 2 6 0.000194090 -0.000243458 0.000119000 3 6 0.000096727 -0.000108666 0.000026073 4 6 -0.000038161 0.000021057 -0.000132767 5 6 -0.000091431 -0.000054959 -0.000158652 6 6 -0.000122448 0.000087947 -0.000061201 7 1 0.000010243 -0.000016049 0.000000672 8 1 -0.000006168 0.000004738 -0.000016076 9 1 -0.000001944 0.000014994 -0.000002765 10 1 -0.000012477 -0.000008533 -0.000006368 11 1 -0.000004111 -0.000011752 -0.000016778 12 1 -0.000017049 0.000011860 -0.000009251 13 6 -0.000939183 0.000872520 0.000057653 14 1 -0.000072613 0.000332639 0.000001068 15 1 -0.000282231 -0.000087929 -0.000189788 16 1 0.000254774 -0.000086256 -0.000083005 17 6 -0.000262084 0.000253115 -0.000241458 18 1 -0.000003280 0.000032842 -0.000024482 19 1 -0.000031993 -0.000002002 -0.000016654 20 1 -0.000007520 0.000005495 -0.000020207 21 6 0.000059452 -0.000026818 0.000156608 22 1 0.000007097 0.000004792 0.000067371 23 1 0.000031196 -0.000037672 0.000003205 24 1 -0.000038148 0.000008025 -0.000006493 25 6 0.000179799 -0.000270020 0.000139679 26 1 0.000005687 -0.000023910 0.000007628 27 1 0.000015958 -0.000022452 0.000015484 28 6 0.000172443 -0.000239453 0.000059853 29 1 0.000012092 -0.000018140 0.000001725 30 1 0.000013229 -0.000021069 0.000005912 31 6 0.000153727 -0.000126865 0.000082372 32 1 0.000013012 -0.000006986 0.000009096 33 6 0.000204210 -0.000190241 0.000073377 34 6 0.000241937 -0.000198260 0.000109274 35 1 0.000019051 -0.000017092 0.000009520 36 1 0.000020217 -0.000013303 0.000009597 37 1 0.000019634 -0.000016628 0.000009473 38 6 0.000080987 -0.000092128 0.000052855 39 1 0.000002260 -0.000009803 0.000003608 40 7 0.000458671 -0.000251968 0.000134758 41 1 0.000027098 -0.000017615 0.000016281 42 1 0.000031639 -0.000026722 0.000007798 43 1 0.000029728 -0.000013197 0.000010781 44 1 -0.000011594 0.000013477 0.000003806 45 1 0.000005483 -0.000007005 0.000003750 46 6 0.000080107 -0.000023307 0.000026265 47 1 0.000006552 -0.000001749 0.000002102 48 1 0.000009773 -0.000000367 0.000002028 49 6 0.000034839 -0.000000192 0.000006112 50 6 0.000011816 0.000019113 -0.000003984 51 1 -0.000000014 -0.000000474 -0.000001229 52 1 -0.000000854 0.000003093 -0.000000987 53 1 0.000002053 0.000002934 0.000000691 54 6 0.000024179 0.000000429 0.000000620 55 1 0.000003066 -0.000001029 0.000000655 56 6 0.000004117 0.000008973 -0.000012710 57 1 0.000000380 -0.000000392 -0.000001732 58 1 -0.000000477 0.000001407 -0.000001616 59 17 0.000030756 0.000078041 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939183 RMS 0.000148739 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 = 0.19163 NET REACTION COORDINATE UP TO THIS POINT = 2.10930 # 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 4.402378 -0.891825 0.935902 2 6 0 1.873449 0.595889 0.445077 3 6 0 2.494808 0.680154 -0.755812 4 6 0 2.565345 -0.521143 -1.652812 5 6 0 3.928479 -1.238853 -1.561947 6 6 0 4.138358 -1.786263 -0.159447 7 1 0 1.385642 -0.351628 0.679660 8 1 0 1.774360 -1.234318 -1.402378 9 1 0 2.408320 -0.218469 -2.693942 10 1 0 3.949293 -2.070466 -2.271116 11 1 0 4.741087 -0.567106 -1.853228 12 1 0 3.376820 -2.524824 0.107061 13 6 0 4.053870 -1.304540 2.316567 14 1 0 3.539805 -2.264229 2.360331 15 1 0 4.958985 -1.334359 2.935775 16 1 0 3.416738 -0.538334 2.774561 17 6 0 5.331597 0.254034 0.811200 18 1 0 5.112218 1.028857 1.548283 19 1 0 6.334054 -0.129078 1.058350 20 1 0 5.375697 0.685635 -0.185433 21 6 0 3.107953 1.937596 -1.299757 22 1 0 2.397383 2.419788 -1.980552 23 1 0 3.364301 2.665970 -0.530108 24 1 0 4.005963 1.728033 -1.889674 25 6 0 1.629236 1.691575 1.432930 26 1 0 1.892854 1.336947 2.439115 27 1 0 2.260521 2.560720 1.232584 28 6 0 0.141148 2.127352 1.480328 29 1 0 -0.476872 1.246128 1.670876 30 1 0 0.023730 2.779441 2.354007 31 6 0 -1.171982 2.357086 -0.659544 32 1 0 -1.468554 3.013793 -1.478155 33 6 0 -0.336498 2.871893 0.256829 34 6 0 0.145409 4.293684 0.140291 35 1 0 1.239491 4.361984 0.133195 36 1 0 -0.221807 4.769621 -0.770838 37 1 0 -0.197158 4.890903 0.993113 38 6 0 -1.808961 1.001096 -0.695658 39 1 0 -1.411624 0.343562 0.083117 40 7 0 6.562751 -3.541248 -0.564701 41 1 0 6.186475 -4.356081 -1.039241 42 1 0 7.252703 -3.131889 -1.186591 43 1 0 7.063353 -3.882860 0.249620 44 1 0 5.125220 -2.392997 -0.179427 45 1 0 -1.567539 0.526744 -1.655269 46 6 0 -3.341703 1.081596 -0.545715 47 1 0 -3.576155 1.557552 0.411031 48 1 0 -3.735595 1.742182 -1.329496 49 6 0 -4.033011 -0.256556 -0.633943 50 6 0 -4.003868 -0.919361 -1.982256 51 1 0 -2.990294 -1.235200 -2.253276 52 1 0 -4.650506 -1.794144 -2.045225 53 1 0 -4.330167 -0.213391 -2.753217 54 6 0 -4.634178 -0.765934 0.453773 55 1 0 -4.630527 -0.175152 1.367576 56 6 0 -5.346731 -2.066366 0.554223 57 1 0 -5.045279 -2.614940 1.447406 58 1 0 -5.203670 -2.706811 -0.313383 59 17 0 -7.136986 -1.831838 0.724665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3090236 0.0832704 0.0736589 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.7066700896 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000014 0.000025 0.000013 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) = -1298.94966582 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 0.96630358D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83250437D-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 -0.000650582 0.000539863 -0.000234496 2 6 0.000208980 -0.000254732 0.000121438 3 6 0.000099385 -0.000113131 0.000023579 4 6 -0.000040423 0.000021720 -0.000141691 5 6 -0.000097156 -0.000057983 -0.000163099 6 6 -0.000120894 0.000087256 -0.000063311 7 1 0.000011076 -0.000016855 0.000000660 8 1 -0.000006481 0.000004917 -0.000016828 9 1 -0.000001716 0.000015086 -0.000003255 10 1 -0.000012621 -0.000008818 -0.000005924 11 1 -0.000004260 -0.000012080 -0.000016743 12 1 -0.000018187 0.000011145 -0.000008387 13 6 -0.000960391 0.000897689 0.000082014 14 1 -0.000067616 0.000364196 0.000001777 15 1 -0.000320826 -0.000102447 -0.000218339 16 1 0.000287052 -0.000111974 -0.000092624 17 6 -0.000274135 0.000263405 -0.000251659 18 1 -0.000005477 0.000035054 -0.000025967 19 1 -0.000031715 -0.000001287 -0.000012602 20 1 -0.000005571 0.000002571 -0.000018511 21 6 0.000058231 -0.000029207 0.000156748 22 1 0.000006349 0.000004708 0.000066244 23 1 0.000030908 -0.000036940 0.000003227 24 1 -0.000037813 0.000008054 -0.000007076 25 6 0.000191151 -0.000282142 0.000144048 26 1 0.000006768 -0.000024774 0.000007277 27 1 0.000016442 -0.000022697 0.000015318 28 6 0.000183450 -0.000253585 0.000060439 29 1 0.000012736 -0.000018975 0.000001472 30 1 0.000013627 -0.000021982 0.000005944 31 6 0.000161340 -0.000133208 0.000085919 32 1 0.000013267 -0.000007104 0.000009379 33 6 0.000214617 -0.000200792 0.000076682 34 6 0.000253667 -0.000208856 0.000116189 35 1 0.000019518 -0.000017564 0.000009903 36 1 0.000020692 -0.000013597 0.000010059 37 1 0.000020102 -0.000017259 0.000009936 38 6 0.000085401 -0.000096910 0.000054067 39 1 0.000002462 -0.000010137 0.000003488 40 7 0.000453494 -0.000234152 0.000152282 41 1 0.000026040 -0.000015544 0.000017268 42 1 0.000030215 -0.000024534 0.000008917 43 1 0.000028235 -0.000011253 0.000011617 44 1 -0.000022892 0.000021475 0.000004453 45 1 0.000005567 -0.000007098 0.000003666 46 6 0.000084754 -0.000025032 0.000028281 47 1 0.000006877 -0.000001921 0.000002282 48 1 0.000009985 -0.000000354 0.000002232 49 6 0.000037031 -0.000000536 0.000006718 50 6 0.000012411 0.000020311 -0.000004180 51 1 -0.000000036 -0.000000500 -0.000001268 52 1 -0.000000923 0.000003243 -0.000001048 53 1 0.000002157 0.000003079 0.000000744 54 6 0.000025945 -0.000000245 0.000000850 55 1 0.000003233 -0.000001159 0.000000711 56 6 0.000004285 0.000009068 -0.000013677 57 1 0.000000358 -0.000000486 -0.000001833 58 1 -0.000000534 0.000001446 -0.000001714 59 17 0.000032440 0.000083567 -0.000001595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960391 RMS 0.000154567 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 = 0.19159 NET REACTION COORDINATE UP TO THIS POINT = 2.30089 # 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 4.394021 -0.884646 0.933052 2 6 0 1.876231 0.592549 0.446624 3 6 0 2.496110 0.678630 -0.755423 4 6 0 2.564788 -0.520862 -1.654630 5 6 0 3.927238 -1.239695 -1.564124 6 6 0 4.136505 -1.785124 -0.160621 7 1 0 1.387641 -0.354830 0.679935 8 1 0 1.773128 -1.233646 -1.405320 9 1 0 2.408098 -0.215874 -2.695111 10 1 0 3.947116 -2.072152 -2.272285 11 1 0 4.740400 -0.569015 -1.856331 12 1 0 3.373750 -2.522406 0.105786 13 6 0 4.041917 -1.293366 2.314096 14 1 0 3.510772 -2.243627 2.358094 15 1 0 4.950920 -1.343942 2.926813 16 1 0 3.424343 -0.516286 2.779928 17 6 0 5.327921 0.257605 0.807912 18 1 0 5.111401 1.034801 1.543238 19 1 0 6.328501 -0.129825 1.055979 20 1 0 5.375360 0.687105 -0.189523 21 6 0 3.108655 1.936992 -1.297540 22 1 0 2.395074 2.422836 -1.972594 23 1 0 3.370131 2.662051 -0.526476 24 1 0 4.003039 1.728022 -1.893052 25 6 0 1.631815 1.687814 1.434790 26 1 0 1.894178 1.332637 2.441075 27 1 0 2.263482 2.556867 1.235316 28 6 0 0.143602 2.123963 1.481129 29 1 0 -0.474671 1.242808 1.671110 30 1 0 0.026050 2.775675 2.355065 31 6 0 -1.169838 2.355316 -0.658407 32 1 0 -1.466291 3.012613 -1.476586 33 6 0 -0.333629 2.869223 0.257852 34 6 0 0.148790 4.290905 0.141850 35 1 0 1.242893 4.358932 0.134895 36 1 0 -0.218226 4.767285 -0.769124 37 1 0 -0.193686 4.887926 0.994845 38 6 0 -1.807822 0.999808 -0.694949 39 1 0 -1.411161 0.341769 0.083755 40 7 0 6.567785 -3.543789 -0.562924 41 1 0 6.190992 -4.359009 -1.036358 42 1 0 7.258243 -3.136148 -1.185357 43 1 0 7.068275 -3.884928 0.251644 44 1 0 5.122219 -2.389945 -0.178474 45 1 0 -1.566582 0.525510 -1.654636 46 6 0 -3.340571 1.081266 -0.545329 47 1 0 -3.574958 1.557228 0.411429 48 1 0 -3.733891 1.742161 -1.329131 49 6 0 -4.032517 -0.256558 -0.633848 50 6 0 -4.003705 -0.919080 -1.982310 51 1 0 -2.990287 -1.235286 -2.253492 52 1 0 -4.650692 -1.793592 -2.045411 53 1 0 -4.329803 -0.212828 -2.753097 54 6 0 -4.633830 -0.765935 0.453787 55 1 0 -4.629962 -0.175338 1.367710 56 6 0 -5.346676 -2.066239 0.554041 57 1 0 -5.045216 -2.615021 1.447095 58 1 0 -5.203768 -2.706556 -0.313686 59 17 0 -7.136841 -1.831445 0.724661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3093587 0.0833016 0.0736982 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.2060290193 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000014 0.000022 0.000013 Rot= 1.000000 0.000006 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) = -1298.94979283 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 0.97423472D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83455221D-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 -0.000678186 0.000565305 -0.000248295 2 6 0.000225384 -0.000266467 0.000125794 3 6 0.000103192 -0.000117628 0.000021923 4 6 -0.000043895 0.000022765 -0.000150592 5 6 -0.000103974 -0.000061744 -0.000166936 6 6 -0.000146919 0.000104791 -0.000061952 7 1 0.000012079 -0.000017450 0.000000714 8 1 -0.000006854 0.000005176 -0.000017282 9 1 -0.000001689 0.000015230 -0.000003475 10 1 -0.000013066 -0.000009055 -0.000005787 11 1 -0.000004589 -0.000012304 -0.000016628 12 1 -0.000017652 0.000010720 -0.000008546 13 6 -0.000976132 0.000919212 0.000086333 14 1 -0.000073070 0.000376330 0.000002234 15 1 -0.000342540 -0.000115192 -0.000237418 16 1 0.000301637 -0.000116255 -0.000090672 17 6 -0.000285168 0.000275490 -0.000259140 18 1 -0.000007098 0.000035187 -0.000029160 19 1 -0.000034123 0.000000401 -0.000008987 20 1 -0.000003521 -0.000000352 -0.000016586 21 6 0.000057550 -0.000032093 0.000157686 22 1 0.000005427 0.000004587 0.000064957 23 1 0.000030601 -0.000035987 0.000003375 24 1 -0.000037479 0.000008066 -0.000007538 25 6 0.000203336 -0.000293984 0.000149281 26 1 0.000007053 -0.000024361 0.000006868 27 1 0.000016843 -0.000022795 0.000015232 28 6 0.000194807 -0.000267955 0.000061028 29 1 0.000013326 -0.000019666 0.000001190 30 1 0.000013914 -0.000022730 0.000005934 31 6 0.000169156 -0.000139720 0.000089471 32 1 0.000013422 -0.000007167 0.000009603 33 6 0.000225430 -0.000211533 0.000079852 34 6 0.000265467 -0.000219518 0.000123040 35 1 0.000019825 -0.000017862 0.000010214 36 1 0.000020993 -0.000013792 0.000010425 37 1 0.000020388 -0.000017758 0.000010306 38 6 0.000089907 -0.000101795 0.000055214 39 1 0.000002640 -0.000010396 0.000003315 40 7 0.000454647 -0.000220728 0.000168174 41 1 0.000024844 -0.000014266 0.000017731 42 1 0.000029243 -0.000022611 0.000009664 43 1 0.000027373 -0.000009863 0.000012705 44 1 -0.000007755 0.000012460 0.000005103 45 1 0.000005598 -0.000007133 0.000003538 46 6 0.000089486 -0.000026779 0.000030333 47 1 0.000007158 -0.000002082 0.000002449 48 1 0.000010123 -0.000000337 0.000002427 49 6 0.000039252 -0.000000888 0.000007329 50 6 0.000012977 0.000021542 -0.000004400 51 1 -0.000000069 -0.000000535 -0.000001295 52 1 -0.000001001 0.000003385 -0.000001104 53 1 0.000002254 0.000003210 0.000000789 54 6 0.000027715 -0.000000931 0.000001073 55 1 0.000003376 -0.000001284 0.000000759 56 6 0.000004446 0.000009153 -0.000014681 57 1 0.000000335 -0.000000577 -0.000001926 58 1 -0.000000588 0.000001474 -0.000001804 59 17 0.000034166 0.000089091 -0.000001860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976132 RMS 0.000159802 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 = 0.19154 NET REACTION COORDINATE UP TO THIS POINT = 2.49243 # 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 4.385653 -0.877485 0.930167 2 6 0 1.879101 0.589203 0.448181 3 6 0 2.497412 0.677115 -0.755073 4 6 0 2.564213 -0.520583 -1.656466 5 6 0 3.925970 -1.240552 -1.566265 6 6 0 4.134608 -1.783944 -0.161748 7 1 0 1.389754 -0.358040 0.680247 8 1 0 1.771861 -1.232952 -1.408275 9 1 0 2.407884 -0.213297 -2.696300 10 1 0 3.944917 -2.073857 -2.273411 11 1 0 4.739682 -0.570936 -1.859396 12 1 0 3.370759 -2.520075 0.104528 13 6 0 4.030087 -1.282369 2.311572 14 1 0 3.481111 -2.222450 2.355673 15 1 0 4.942800 -1.355113 2.917232 16 1 0 3.433309 -0.494426 2.785831 17 6 0 5.324254 0.261149 0.804679 18 1 0 5.110208 1.040872 1.537942 19 1 0 6.322868 -0.130384 1.054201 20 1 0 5.375355 0.688306 -0.193630 21 6 0 3.109320 1.936386 -1.295406 22 1 0 2.392803 2.425737 -1.964809 23 1 0 3.375787 2.658204 -0.523010 24 1 0 4.000127 1.728057 -1.896370 25 6 0 1.634443 1.684071 1.436633 26 1 0 1.895571 1.328387 2.443012 27 1 0 2.266453 2.553050 1.237992 28 6 0 0.146094 2.120538 1.481905 29 1 0 -0.472408 1.239429 1.671300 30 1 0 0.028381 2.771853 2.356109 31 6 0 -1.167686 2.353539 -0.657274 32 1 0 -1.464033 3.011440 -1.475005 33 6 0 -0.330743 2.866532 0.258869 34 6 0 0.152172 4.288111 0.143429 35 1 0 1.246295 4.355881 0.136618 36 1 0 -0.214649 4.764949 -0.767381 37 1 0 -0.190221 4.884915 0.996606 38 6 0 -1.806675 0.998514 -0.694255 39 1 0 -1.410678 0.339959 0.084362 40 7 0 6.572604 -3.546073 -0.561053 41 1 0 6.195289 -4.361656 -1.033421 42 1 0 7.263541 -3.140084 -1.184011 43 1 0 7.072986 -3.886758 0.253751 44 1 0 5.119404 -2.386882 -0.177473 45 1 0 -1.565633 0.524287 -1.654030 46 6 0 -3.339427 1.080930 -0.544933 47 1 0 -3.573733 1.556885 0.411848 48 1 0 -3.732187 1.742143 -1.328740 49 6 0 -4.032016 -0.256564 -0.633749 50 6 0 -4.003543 -0.918794 -1.982363 51 1 0 -2.990284 -1.235375 -2.253711 52 1 0 -4.650888 -1.793027 -2.045603 53 1 0 -4.329432 -0.212252 -2.752973 54 6 0 -4.633474 -0.765943 0.453804 55 1 0 -4.629383 -0.175537 1.367851 56 6 0 -5.346621 -2.066116 0.553854 57 1 0 -5.045157 -2.615113 1.446775 58 1 0 -5.203871 -2.706299 -0.313997 59 17 0 -7.136694 -1.831044 0.724656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3096995 0.0833333 0.0737381 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.7132544252 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000012 0.000020 0.000014 Rot= 1.000000 0.000004 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) = -1298.94992553 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 0.98614861D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83710083D-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 -0.000709109 0.000592101 -0.000254072 2 6 0.000243184 -0.000277163 0.000130953 3 6 0.000107138 -0.000122676 0.000022180 4 6 -0.000046928 0.000023222 -0.000157277 5 6 -0.000111402 -0.000065128 -0.000172175 6 6 -0.000130132 0.000094154 -0.000066482 7 1 0.000013082 -0.000018376 0.000001026 8 1 -0.000007323 0.000005249 -0.000017738 9 1 -0.000001739 0.000015365 -0.000004027 10 1 -0.000013306 -0.000009469 -0.000005289 11 1 -0.000004744 -0.000012677 -0.000016790 12 1 -0.000019671 0.000009389 -0.000007019 13 6 -0.001008296 0.000951121 0.000130355 14 1 -0.000054319 0.000428874 0.000003135 15 1 -0.000403929 -0.000127366 -0.000276623 16 1 0.000347526 -0.000169700 -0.000113352 17 6 -0.000299171 0.000286345 -0.000271155 18 1 -0.000009583 0.000038701 -0.000030021 19 1 -0.000032873 0.000000544 -0.000004350 20 1 -0.000001291 -0.000003611 -0.000014581 21 6 0.000056204 -0.000037844 0.000160779 22 1 0.000001327 0.000006419 0.000060759 23 1 0.000030953 -0.000032807 0.000006546 24 1 -0.000033738 0.000006725 -0.000010188 25 6 0.000215661 -0.000304363 0.000154901 26 1 0.000008016 -0.000024847 0.000006910 27 1 0.000017392 -0.000022788 0.000015107 28 6 0.000206189 -0.000281694 0.000061246 29 1 0.000014036 -0.000020513 0.000000889 30 1 0.000014228 -0.000023585 0.000005933 31 6 0.000176794 -0.000146138 0.000092650 32 1 0.000013652 -0.000007287 0.000009853 33 6 0.000236050 -0.000222025 0.000082609 34 6 0.000276440 -0.000229705 0.000129425 35 1 0.000020264 -0.000018237 0.000010548 36 1 0.000021397 -0.000014089 0.000010802 37 1 0.000020734 -0.000018365 0.000010692 38 6 0.000094340 -0.000106620 0.000056096 39 1 0.000002861 -0.000010761 0.000003192 40 7 0.000456159 -0.000208874 0.000183874 41 1 0.000024483 -0.000012451 0.000018654 42 1 0.000028508 -0.000020921 0.000010368 43 1 0.000026463 -0.000008553 0.000013022 44 1 -0.000032506 0.000029358 0.000005486 45 1 0.000005666 -0.000007238 0.000003433 46 6 0.000094172 -0.000028528 0.000032380 47 1 0.000007495 -0.000002256 0.000002624 48 1 0.000010327 -0.000000315 0.000002622 49 6 0.000041456 -0.000001248 0.000007945 50 6 0.000013520 0.000022749 -0.000004592 51 1 -0.000000089 -0.000000578 -0.000001336 52 1 -0.000001086 0.000003526 -0.000001165 53 1 0.000002356 0.000003355 0.000000835 54 6 0.000029483 -0.000001621 0.000001303 55 1 0.000003538 -0.000001405 0.000000815 56 6 0.000004598 0.000009235 -0.000015660 57 1 0.000000315 -0.000000669 -0.000002021 58 1 -0.000000641 0.000001507 -0.000001901 59 17 0.000035867 0.000094549 -0.000002130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008296 RMS 0.000167865 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 = 0.19152 NET REACTION COORDINATE UP TO THIS POINT = 2.68395 # 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 4.377225 -0.870243 0.927271 2 6 0 1.882073 0.585841 0.449764 3 6 0 2.498726 0.675599 -0.754747 4 6 0 2.563606 -0.520298 -1.658325 5 6 0 3.924639 -1.241428 -1.568384 6 6 0 4.132660 -1.782734 -0.162837 7 1 0 1.391988 -0.361275 0.680597 8 1 0 1.770530 -1.232220 -1.411271 9 1 0 2.407665 -0.210697 -2.697508 10 1 0 3.942645 -2.075614 -2.274475 11 1 0 4.738919 -0.572912 -1.862468 12 1 0 3.367721 -2.517723 0.103339 13 6 0 4.018290 -1.271451 2.308989 14 1 0 3.451954 -2.200973 2.353055 15 1 0 4.933888 -1.366516 2.907485 16 1 0 3.442384 -0.473723 2.791559 17 6 0 5.320582 0.264696 0.801460 18 1 0 5.108741 1.047149 1.532366 19 1 0 6.317116 -0.130855 1.052968 20 1 0 5.375701 0.689227 -0.197806 21 6 0 3.109961 1.935779 -1.293324 22 1 0 2.390440 2.428662 -1.956963 23 1 0 3.381525 2.654317 -0.519603 24 1 0 3.997113 1.728096 -1.899840 25 6 0 1.637132 1.680329 1.438480 26 1 0 1.897025 1.324148 2.444948 27 1 0 2.269470 2.549243 1.240662 28 6 0 0.148630 2.117068 1.482657 29 1 0 -0.470064 1.235974 1.671439 30 1 0 0.030729 2.767947 2.357153 31 6 0 -1.165521 2.351751 -0.656141 32 1 0 -1.461768 3.010268 -1.473410 33 6 0 -0.327834 2.863815 0.259886 34 6 0 0.155578 4.285292 0.145034 35 1 0 1.249723 4.352791 0.138375 36 1 0 -0.211038 4.762609 -0.765603 37 1 0 -0.186723 4.881857 0.998412 38 6 0 -1.805515 0.997211 -0.693574 39 1 0 -1.410174 0.338127 0.084942 40 7 0 6.577348 -3.548224 -0.559124 41 1 0 6.199552 -4.364186 -1.030425 42 1 0 7.268777 -3.143898 -1.182601 43 1 0 7.077643 -3.888460 0.255904 44 1 0 5.116409 -2.383640 -0.176424 45 1 0 -1.564685 0.523063 -1.653445 46 6 0 -3.338267 1.080587 -0.544525 47 1 0 -3.572473 1.556525 0.412289 48 1 0 -3.730473 1.742133 -1.328322 49 6 0 -4.031508 -0.256570 -0.633645 50 6 0 -4.003382 -0.918498 -1.982417 51 1 0 -2.990289 -1.235473 -2.253930 52 1 0 -4.651103 -1.792438 -2.045805 53 1 0 -4.329045 -0.211652 -2.752843 54 6 0 -4.633111 -0.765957 0.453824 55 1 0 -4.628787 -0.175750 1.368001 56 6 0 -5.346567 -2.065993 0.553661 57 1 0 -5.045101 -2.615217 1.446442 58 1 0 -5.203983 -2.706036 -0.314320 59 17 0 -7.136547 -1.830634 0.724652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3100454 0.0833654 0.0737784 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.2325158285 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000015 0.000015 0.000013 Rot= 1.000000 0.000003 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) = -1298.95006448 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 0.10012006D+03 **** Warning!!: The smallest alpha delta epsilon is 0.83993460D-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 -0.000738916 0.000620376 -0.000280908 2 6 0.000262190 -0.000290618 0.000137994 3 6 0.000112231 -0.000127036 0.000020841 4 6 -0.000052996 0.000025133 -0.000166364 5 6 -0.000119709 -0.000071559 -0.000175613 6 6 -0.000188899 0.000135942 -0.000059296 7 1 0.000013765 -0.000017403 0.000001031 8 1 -0.000007465 0.000005801 -0.000017317 9 1 -0.000001699 0.000014985 -0.000003051 10 1 -0.000013952 -0.000009088 -0.000004967 11 1 -0.000005623 -0.000012914 -0.000016033 12 1 -0.000015993 0.000009093 -0.000008172 13 6 -0.001003962 0.000947386 0.000038870 14 1 -0.000103812 0.000363346 -0.000000116 15 1 -0.000339451 -0.000142514 -0.000248890 16 1 0.000292137 -0.000069793 -0.000058898 17 6 -0.000310801 0.000302122 -0.000278189 18 1 -0.000010548 0.000036096 -0.000033991 19 1 -0.000037820 0.000003928 0.000000278 20 1 0.000000694 -0.000007873 -0.000010814 21 6 0.000059691 -0.000029103 0.000156840 22 1 0.000014067 -0.000001973 0.000070440 23 1 0.000027326 -0.000040703 -0.000006311 24 1 -0.000046042 0.000011774 -0.000001605 25 6 0.000229726 -0.000316509 0.000161935 26 1 0.000008297 -0.000023534 0.000006228 27 1 0.000017073 -0.000022199 0.000014735 28 6 0.000218405 -0.000297409 0.000061738 29 1 0.000014214 -0.000020448 0.000000455 30 1 0.000013964 -0.000023558 0.000005647 31 6 0.000185306 -0.000153256 0.000096329 32 1 0.000013295 -0.000007071 0.000009737 33 6 0.000247996 -0.000233575 0.000085672 34 6 0.000289909 -0.000241415 0.000136651 35 1 0.000019771 -0.000017857 0.000010518 36 1 0.000020962 -0.000013724 0.000010812 37 1 0.000020328 -0.000018187 0.000010680 38 6 0.000099289 -0.000111960 0.000057337 39 1 0.000002916 -0.000010565 0.000002809 40 7 0.000468831 -0.000202769 0.000197058 41 1 0.000022595 -0.000011381 0.000018383 42 1 0.000026260 -0.000019310 0.000011357 43 1 0.000025364 -0.000007024 0.000014246 44 1 0.000012796 0.000001068 0.000007546 45 1 0.000005475 -0.000006973 0.000003148 46 6 0.000099344 -0.000030397 0.000034570 47 1 0.000007522 -0.000002358 0.000002720 48 1 0.000010092 -0.000000309 0.000002784 49 6 0.000043798 -0.000001592 0.000008575 50 6 0.000014004 0.000024203 -0.000004924 51 1 -0.000000179 -0.000000644 -0.000001292 52 1 -0.000001170 0.000003638 -0.000001204 53 1 0.000002433 0.000003387 0.000000856 54 6 0.000031341 -0.000002312 0.000001514 55 1 0.000003560 -0.000001511 0.000000833 56 6 0.000004732 0.000009310 -0.000016851 57 1 0.000000287 -0.000000751 -0.000002074 58 1 -0.000000678 0.000001492 -0.000001939 59 17 0.000037729 0.000100095 -0.000002351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003962 RMS 0.000168662 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 = 0.19142 NET REACTION COORDINATE UP TO THIS POINT = 2.87537 # 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 4.368868 -0.863156 0.924343 2 6 0 1.885101 0.582541 0.451358 3 6 0 2.500029 0.674121 -0.754447 4 6 0 2.562989 -0.520033 -1.660133 5 6 0 3.923326 -1.242302 -1.570428 6 6 0 4.130712 -1.781493 -0.163863 7 1 0 1.394272 -0.364423 0.681009 8 1 0 1.769214 -1.231496 -1.414113 9 1 0 2.407410 -0.208216 -2.698674 10 1 0 3.940432 -2.077320 -2.275513 11 1 0 4.738132 -0.574815 -1.865400 12 1 0 3.364952 -2.515619 0.102128 13 6 0 4.006811 -1.260945 2.306371 14 1 0 3.420429 -2.178476 2.350235 15 1 0 4.926032 -1.381854 2.896316 16 1 0 3.454938 -0.451810 2.799042 17 6 0 5.316955 0.268155 0.798405 18 1 0 5.106845 1.053397 1.526701 19 1 0 6.311361 -0.131057 1.052417 20 1 0 5.376348 0.689888 -0.201843 21 6 0 3.110568 1.935163 -1.291371 22 1 0 2.388544 2.430910 -1.949963 23 1 0 3.386368 2.650846 -0.516639 24 1 0 3.994498 1.728273 -1.902572 25 6 0 1.639825 1.676705 1.440279 26 1 0 1.898558 1.320144 2.446833 27 1 0 2.272387 2.545604 1.243171 28 6 0 0.151158 2.113636 1.483367 29 1 0 -0.467725 1.232561 1.671549 30 1 0 0.033032 2.764111 2.358131 31 6 0 -1.163387 2.349987 -0.655037 32 1 0 -1.459575 3.009126 -1.471828 33 6 0 -0.324954 2.861123 0.260866 34 6 0 0.158884 4.282527 0.146607 35 1 0 1.253039 4.349859 0.140094 36 1 0 -0.207575 4.760300 -0.763854 37 1 0 -0.183391 4.878844 1.000168 38 6 0 -1.804371 0.995926 -0.692924 39 1 0 -1.409657 0.336315 0.085471 40 7 0 6.581790 -3.550074 -0.557145 41 1 0 6.203412 -4.366293 -1.027508 42 1 0 7.273599 -3.147202 -1.181110 43 1 0 7.082006 -3.889951 0.258060 44 1 0 5.113955 -2.380527 -0.175318 45 1 0 -1.563775 0.521883 -1.652910 46 6 0 -3.337121 1.080242 -0.544117 47 1 0 -3.571225 1.556154 0.412734 48 1 0 -3.728805 1.742115 -1.327893 49 6 0 -4.031000 -0.256584 -0.633540 50 6 0 -4.003221 -0.918211 -1.982469 51 1 0 -2.990291 -1.235565 -2.254151 52 1 0 -4.651305 -1.791868 -2.045997 53 1 0 -4.328673 -0.211070 -2.752713 54 6 0 -4.632747 -0.765981 0.453845 55 1 0 -4.628199 -0.175973 1.368150 56 6 0 -5.346513 -2.065881 0.553468 57 1 0 -5.045049 -2.615327 1.446115 58 1 0 -5.204094 -2.705788 -0.314639 59 17 0 -7.136399 -1.830229 0.724646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3103901 0.0833975 0.0738186 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.7430167877 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000009 0.000014 0.000015 Rot= 1.000000 0.000001 -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) = -1298.95020866 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 0.10230252D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84334551D-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 -0.000776154 0.000652974 -0.000256786 2 6 0.000282487 -0.000296084 0.000145328 3 6 0.000118514 -0.000133578 0.000027728 4 6 -0.000052716 0.000022685 -0.000167286 5 6 -0.000130144 -0.000071166 -0.000181800 6 6 -0.000092901 0.000066166 -0.000079873 7 1 0.000015476 -0.000020427 0.000002057 8 1 -0.000009156 0.000004911 -0.000019052 9 1 -0.000002767 0.000016745 -0.000006905 10 1 -0.000014475 -0.000011733 -0.000005161 11 1 -0.000004570 -0.000013413 -0.000018324 12 1 -0.000025993 0.000007039 -0.000003770 13 6 -0.001101541 0.001067989 0.000390581 14 1 0.000068733 0.000659434 0.000014669 15 1 -0.000693209 -0.000129644 -0.000439394 16 1 0.000539400 -0.000473925 -0.000259751 17 6 -0.000326307 0.000309873 -0.000290274 18 1 -0.000015229 0.000046141 -0.000036432 19 1 -0.000034006 0.000000955 0.000003079 20 1 0.000004635 -0.000008496 -0.000012564 21 6 0.000048240 -0.000083901 0.000185741 22 1 -0.000043682 0.000031914 0.000022313 23 1 0.000040120 -0.000002330 0.000047262 24 1 0.000007942 -0.000009572 -0.000039186 25 6 0.000240905 -0.000321440 0.000167061 26 1 0.000010515 -0.000027010 0.000008693 27 1 0.000019640 -0.000023316 0.000015552 28 6 0.000229380 -0.000307141 0.000060516 29 1 0.000016157 -0.000023216 0.000000368 30 1 0.000015454 -0.000026182 0.000006240 31 6 0.000191443 -0.000158528 0.000098047 32 1 0.000014719 -0.000007897 0.000010741 33 6 0.000256930 -0.000242217 0.000086674 34 6 0.000294667 -0.000247942 0.000140328 35 1 0.000022143 -0.000019646 0.000011516 36 1 0.000022968 -0.000015426 0.000011780 37 1 0.000022016 -0.000020420 0.000011787 38 6 0.000102733 -0.000115895 0.000057026 39 1 0.000003482 -0.000012149 0.000003192 40 7 0.000462005 -0.000189309 0.000214342 41 1 0.000025212 -0.000010786 0.000020334 42 1 0.000031322 -0.000018062 0.000009696 43 1 0.000027440 -0.000008387 0.000013429 44 1 -0.000082939 0.000064560 0.000003955 45 1 0.000006040 -0.000007876 0.000003377 46 6 0.000103114 -0.000031949 0.000036384 47 1 0.000008524 -0.000002679 0.000003053 48 1 0.000011199 -0.000000229 0.000003022 49 6 0.000045775 -0.000002022 0.000009188 50 6 0.000014633 0.000024885 -0.000004816 51 1 -0.000000041 -0.000000661 -0.000001512 52 1 -0.000001299 0.000003810 -0.000001306 53 1 0.000002575 0.000003791 0.000000931 54 6 0.000032901 -0.000003047 0.000001764 55 1 0.000004005 -0.000001644 0.000000967 56 6 0.000004938 0.000009388 -0.000017404 57 1 0.000000293 -0.000000855 -0.000002244 58 1 -0.000000760 0.000001617 -0.000002162 59 17 0.000039216 0.000105319 -0.000002720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101541 RMS 0.000199941 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 = 0.19159 NET REACTION COORDINATE UP TO THIS POINT = 3.06696 # 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 4.360434 -0.855720 0.921429 2 6 0 1.888263 0.579144 0.452988 3 6 0 2.501386 0.672592 -0.754141 4 6 0 2.562304 -0.519711 -1.662071 5 6 0 3.921797 -1.243271 -1.572535 6 6 0 4.128673 -1.780236 -0.164883 7 1 0 1.396816 -0.367765 0.681419 8 1 0 1.767655 -1.230629 -1.417376 9 1 0 2.407230 -0.205404 -2.699937 10 1 0 3.937784 -2.079334 -2.276398 11 1 0 4.737253 -0.577091 -1.868716 12 1 0 3.361725 -2.513123 0.101152 13 6 0 3.994840 -1.249888 2.303677 14 1 0 3.395533 -2.157257 2.347488 15 1 0 4.913056 -1.389041 2.887993 16 1 0 3.460005 -0.436211 2.801580 17 6 0 5.313267 0.271762 0.795053 18 1 0 5.104651 1.060394 1.520064 19 1 0 6.305268 -0.131254 1.052435 20 1 0 5.377604 0.690020 -0.206448 21 6 0 3.111200 1.934575 -1.289285 22 1 0 2.385070 2.435104 -1.940505 23 1 0 3.393947 2.646138 -0.512713 24 1 0 3.990476 1.728070 -1.907847 25 6 0 1.642645 1.672910 1.442192 26 1 0 1.900037 1.315679 2.448811 27 1 0 2.275679 2.541675 1.246068 28 6 0 0.153796 2.110056 1.484083 29 1 0 -0.465123 1.228850 1.671527 30 1 0 0.035422 2.759900 2.359268 31 6 0 -1.161187 2.348176 -0.653895 32 1 0 -1.457217 3.007943 -1.470218 33 6 0 -0.322012 2.858362 0.261905 34 6 0 0.162434 4.279620 0.148300 35 1 0 1.256643 4.346440 0.141989 36 1 0 -0.203691 4.757973 -0.761965 37 1 0 -0.179593 4.875627 1.002164 38 6 0 -1.803176 0.994594 -0.692255 39 1 0 -1.409112 0.334424 0.086022 40 7 0 6.586584 -3.552150 -0.555125 41 1 0 6.207965 -4.368996 -1.024198 42 1 0 7.279089 -3.151277 -1.179644 43 1 0 7.086764 -3.891426 0.260367 44 1 0 5.110483 -2.376920 -0.174208 45 1 0 -1.562789 0.520618 -1.652332 46 6 0 -3.335918 1.079889 -0.543678 47 1 0 -3.569848 1.555748 0.413240 48 1 0 -3.727025 1.742145 -1.327406 49 6 0 -4.030483 -0.256581 -0.633426 50 6 0 -4.003071 -0.917876 -1.982527 51 1 0 -2.990326 -1.235707 -2.254361 52 1 0 -4.651613 -1.791175 -2.046251 53 1 0 -4.328206 -0.210371 -2.752574 54 6 0 -4.632367 -0.765998 0.453874 55 1 0 -4.627537 -0.176220 1.368328 56 6 0 -5.346465 -2.065753 0.553257 57 1 0 -5.044991 -2.615465 1.445737 58 1 0 -5.204231 -2.705484 -0.315010 59 17 0 -7.136254 -1.829804 0.724647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3107474 0.0834306 0.0738601 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.3005593167 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000030 0.000005 0.000009 Rot= 1.000000 0.000000 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) = -1298.95035552 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 0.10380309D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84674115D-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 -0.000810544 0.000674842 -0.000385782 2 6 0.000302518 -0.000328749 0.000150741 3 6 0.000120004 -0.000135493 0.000010015 4 6 -0.000075213 0.000035422 -0.000191922 5 6 -0.000135934 -0.000099344 -0.000187825 6 6 -0.000357849 0.000267374 -0.000030896 7 1 0.000010954 -0.000007635 -0.000000616 8 1 -0.000004122 0.000008711 -0.000011328 9 1 0.000001114 0.000008296 0.000006798 10 1 -0.000013049 -0.000002099 0.000000101 11 1 -0.000009862 -0.000013327 -0.000008536 12 1 0.000004326 0.000007629 -0.000009386 13 6 -0.000952931 0.000753415 -0.000783619 14 1 -0.000466861 -0.000203159 -0.000043243 15 1 0.000391130 -0.000249562 0.000124059 16 1 -0.000196126 0.000822448 0.000416857 17 6 -0.000351262 0.000347588 -0.000323503 18 1 -0.000009097 0.000026719 -0.000026708 19 1 -0.000031594 0.000011973 0.000023147 20 1 0.000001454 -0.000030283 0.000015201 21 6 0.000094640 0.000109821 0.000092308 22 1 0.000174113 -0.000098443 0.000193310 23 1 -0.000012454 -0.000140873 -0.000157531 24 1 -0.000190270 0.000069885 0.000102306 25 6 0.000266461 -0.000354446 0.000181715 26 1 0.000003931 -0.000010375 -0.000000914 27 1 0.000009751 -0.000015690 0.000010633 28 6 0.000247889 -0.000341367 0.000065887 29 1 0.000010323 -0.000013458 -0.000001323 30 1 0.000008602 -0.000016748 0.000002935 31 6 0.000207724 -0.000171809 0.000107427 32 1 0.000008169 -0.000004110 0.000006381 33 6 0.000278481 -0.000263101 0.000096338 34 6 0.000336204 -0.000276516 0.000159152 35 1 0.000011927 -0.000012056 0.000007615 36 1 0.000014214 -0.000007907 0.000008094 37 1 0.000014307 -0.000011846 0.000007658 38 6 0.000112880 -0.000126242 0.000062236 39 1 0.000001908 -0.000006066 0.000000561 40 7 0.000531691 -0.000208518 0.000220974 41 1 0.000012596 -0.000004224 0.000015097 42 1 0.000005380 -0.000015321 0.000017950 43 1 0.000013043 0.000003476 0.000014990 44 1 0.000144140 -0.000085983 0.000017770 45 1 0.000003324 -0.000003797 0.000001421 46 6 0.000113401 -0.000035140 0.000040355 47 1 0.000005184 -0.000001988 0.000002226 48 1 0.000006319 -0.000000336 0.000002684 49 6 0.000049301 -0.000001966 0.000009959 50 6 0.000014406 0.000029300 -0.000006602 51 1 -0.000000801 -0.000000971 -0.000000555 52 1 -0.000001292 0.000003567 -0.000001160 53 1 0.000002443 0.000002503 0.000000712 54 6 0.000035930 -0.000003718 0.000001953 55 1 0.000002548 -0.000001537 0.000000578 56 6 0.000004795 0.000009465 -0.000020958 57 1 0.000000169 -0.000000840 -0.000001822 58 1 -0.000000604 0.000001116 -0.000001534 59 17 0.000042169 0.000111494 -0.000002383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952931 RMS 0.000201614 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 = 0.19066 NET REACTION COORDINATE UP TO THIS POINT = 3.25762 # 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 4.353906 -0.850589 0.919003 2 6 0 1.890651 0.576744 0.454226 3 6 0 2.502357 0.671574 -0.753980 4 6 0 2.561831 -0.519515 -1.663308 5 6 0 3.920890 -1.243933 -1.573908 6 6 0 4.127169 -1.779144 -0.165480 7 1 0 1.398526 -0.369926 0.681831 8 1 0 1.766701 -1.230024 -1.419159 9 1 0 2.407024 -0.203768 -2.700691 10 1 0 3.936206 -2.080496 -2.277117 11 1 0 4.736624 -0.578387 -1.870635 12 1 0 3.360246 -2.512045 0.100038 13 6 0 3.986454 -1.242718 2.301438 14 1 0 3.352375 -2.132415 2.344150 15 1 0 4.914619 -1.424291 2.871360 16 1 0 3.490549 -0.405491 2.818686 17 6 0 5.310631 0.274172 0.793174 18 1 0 5.102128 1.065354 1.515241 19 1 0 6.300858 -0.130604 1.053899 20 1 0 5.378936 0.689512 -0.209209 21 6 0 3.111625 1.934102 -1.288025 22 1 0 2.385697 2.434464 -1.937453 23 1 0 3.394768 2.644659 -0.512090 24 1 0 3.989551 1.728964 -1.907062 25 6 0 1.644659 1.670420 1.443418 26 1 0 1.901337 1.313190 2.450073 27 1 0 2.277595 2.539290 1.247536 28 6 0 0.155661 2.107534 1.484523 29 1 0 -0.463401 1.226360 1.671549 30 1 0 0.037056 2.757147 2.359848 31 6 0 -1.159645 2.346881 -0.653127 32 1 0 -1.455724 3.007131 -1.469052 33 6 0 -0.319890 2.856369 0.262555 34 6 0 0.164727 4.277630 0.149402 35 1 0 1.258913 4.344567 0.143183 36 1 0 -0.201399 4.756291 -0.760712 37 1 0 -0.177411 4.873436 1.003370 38 6 0 -1.802347 0.993653 -0.691834 39 1 0 -1.408693 0.333087 0.086303 40 7 0 6.589443 -3.552978 -0.553496 41 1 0 6.210148 -4.369780 -1.022043 42 1 0 7.281886 -3.152661 -1.178306 43 1 0 7.089512 -3.891956 0.262149 44 1 0 5.110193 -2.374942 -0.173158 45 1 0 -1.562187 0.519825 -1.652043 46 6 0 -3.335082 1.079597 -0.543379 47 1 0 -3.568941 1.555416 0.413577 48 1 0 -3.725875 1.742085 -1.327065 49 6 0 -4.030092 -0.256641 -0.633350 50 6 0 -4.002937 -0.917718 -1.982565 51 1 0 -2.990316 -1.235842 -2.254512 52 1 0 -4.651756 -1.790798 -2.046387 53 1 0 -4.327904 -0.210000 -2.752484 54 6 0 -4.632084 -0.766068 0.453885 55 1 0 -4.627106 -0.176436 1.368432 56 6 0 -5.346401 -2.065726 0.553115 57 1 0 -5.044932 -2.615594 1.445500 58 1 0 -5.204287 -2.705364 -0.315240 59 17 0 -7.136122 -1.829561 0.724640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3110056 0.0834548 0.0738900 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.6261095166 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000034 0.000019 0.000026 Rot= 1.000000 -0.000001 -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) = -1298.95043471 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 0.10780688D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85035365D-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 -0.000884093 0.000777121 -0.000037917 2 6 0.000336073 -0.000294913 0.000165736 3 6 0.000141697 -0.000158041 0.000079259 4 6 -0.000033612 0.000015290 -0.000166274 5 6 -0.000185418 -0.000066475 -0.000212153 6 6 0.000289099 -0.000281661 -0.000226911 7 1 0.000012902 -0.000028533 0.000006195 8 1 -0.000013097 -0.000004766 -0.000018860 9 1 -0.000007523 0.000019571 -0.000030829 10 1 -0.000008507 -0.000022015 -0.000005690 11 1 0.000008507 -0.000006813 -0.000021017 12 1 -0.000061932 -0.000006898 0.000014106 13 6 -0.001723961 0.002044157 0.003168026 14 1 0.001555670 0.002722519 0.000164622 15 1 -0.003277219 0.000222541 -0.001755256 16 1 0.002188835 -0.003763298 -0.001931142 17 6 -0.000368499 0.000319443 -0.000328813 18 1 -0.000035259 0.000065331 -0.000044585 19 1 0.000019658 -0.000022986 0.000008058 20 1 0.000028759 0.000004346 -0.000042258 21 6 -0.000012479 -0.000425636 0.000396322 22 1 -0.000419934 0.000264401 -0.000290863 23 1 0.000120568 0.000242343 0.000383120 24 1 0.000356811 -0.000143355 -0.000288923 25 6 0.000265860 -0.000342259 0.000182207 26 1 0.000015832 -0.000037603 0.000017631 27 1 0.000022251 -0.000016173 0.000010562 28 6 0.000258816 -0.000332495 0.000053733 29 1 0.000014839 -0.000023737 0.000000269 30 1 0.000012771 -0.000023534 0.000007472 31 6 0.000204743 -0.000169128 0.000101457 32 1 0.000013681 -0.000007276 0.000008058 33 6 0.000274176 -0.000261172 0.000094230 34 6 0.000318644 -0.000269120 0.000157148 35 1 0.000021935 -0.000019774 0.000009517 36 1 0.000020963 -0.000014314 0.000009049 37 1 0.000019465 -0.000019613 0.000011091 38 6 0.000110777 -0.000125501 0.000054160 39 1 0.000004143 -0.000013196 0.000004571 40 7 0.000447796 -0.000169627 0.000286409 41 1 0.000026544 -0.000012563 0.000018782 42 1 0.000050102 -0.000006340 -0.000010903 43 1 0.000027251 -0.000013160 0.000000615 44 1 -0.000448276 0.000299956 -0.000030404 45 1 0.000005610 -0.000008256 0.000003199 46 6 0.000113393 -0.000036130 0.000043967 47 1 0.000008216 -0.000002559 0.000002690 48 1 0.000009985 0.000000895 0.000001707 49 6 0.000049638 -0.000001808 0.000010812 50 6 0.000014951 0.000029446 -0.000005269 51 1 0.000000765 -0.000001186 -0.000001417 52 1 -0.000002062 0.000002503 -0.000001515 53 1 0.000002618 0.000003808 0.000000505 54 6 0.000036757 -0.000005447 0.000002485 55 1 0.000003811 -0.000001116 0.000001014 56 6 0.000005347 0.000009726 -0.000021042 57 1 0.000000342 -0.000001042 -0.000001734 58 1 -0.000000646 0.000001283 -0.000002226 59 17 0.000041918 0.000114841 -0.000002784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003763298 RMS 0.000622530 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 = 0.19044 NET REACTION COORDINATE UP TO THIS POINT = 3.44806 # 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 4.346811 -0.843771 0.916675 2 6 0 1.893431 0.573774 0.455659 3 6 0 2.503588 0.670189 -0.753677 4 6 0 2.561218 -0.519122 -1.665122 5 6 0 3.919266 -1.244967 -1.575845 6 6 0 4.125465 -1.778219 -0.166336 7 1 0 1.401331 -0.373187 0.682291 8 1 0 1.764922 -1.229001 -1.422887 9 1 0 2.407154 -0.200546 -2.701865 10 1 0 3.932887 -2.082890 -2.277588 11 1 0 4.735797 -0.581232 -1.874566 12 1 0 3.356690 -2.509300 0.099348 13 6 0 3.975775 -1.231811 2.299334 14 1 0 3.334251 -2.109335 2.341713 15 1 0 4.894521 -1.425868 2.865488 16 1 0 3.490949 -0.401754 2.815092 17 6 0 5.307642 0.277271 0.789632 18 1 0 5.098778 1.073639 1.505959 19 1 0 6.295038 -0.130401 1.056310 20 1 0 5.382421 0.687209 -0.214881 21 6 0 3.112207 1.933627 -1.285943 22 1 0 2.380293 2.440978 -1.925922 23 1 0 3.404803 2.638814 -0.506741 24 1 0 3.984575 1.728371 -1.914873 25 6 0 1.647147 1.666944 1.445257 26 1 0 1.902263 1.308138 2.451826 27 1 0 2.281321 2.535265 1.251036 28 6 0 0.157968 2.104310 1.485108 29 1 0 -0.460543 1.222491 1.671138 30 1 0 0.039176 2.752632 2.361304 31 6 0 -1.157787 2.345321 -0.652121 32 1 0 -1.453344 3.006051 -1.467755 33 6 0 -0.317514 2.854023 0.263563 34 6 0 0.168145 4.274939 0.151089 35 1 0 1.262529 4.340373 0.145309 36 1 0 -0.197074 4.754366 -0.758859 37 1 0 -0.173132 4.870252 1.005682 38 6 0 -1.801307 0.992459 -0.691257 39 1 0 -1.408231 0.331337 0.086792 40 7 0 6.594021 -3.555080 -0.551744 41 1 0 6.215433 -4.373417 -1.018243 42 1 0 7.288109 -3.158051 -1.177106 43 1 0 7.094203 -3.893026 0.264427 44 1 0 5.105532 -2.370836 -0.172456 45 1 0 -1.561197 0.518544 -1.651449 46 6 0 -3.334017 1.079281 -0.542960 47 1 0 -3.567491 1.554957 0.414155 48 1 0 -3.724145 1.742253 -1.326527 49 6 0 -4.029696 -0.256607 -0.633260 50 6 0 -4.002864 -0.917346 -1.982650 51 1 0 -2.990455 -1.236124 -2.254658 52 1 0 -4.652318 -1.789924 -2.046790 53 1 0 -4.327260 -0.209145 -2.752373 54 6 0 -4.631773 -0.766087 0.453908 55 1 0 -4.626383 -0.176743 1.368641 56 6 0 -5.346400 -2.065614 0.552870 57 1 0 -5.044877 -2.615820 1.445026 58 1 0 -5.204486 -2.704993 -0.315712 59 17 0 -7.136042 -1.829226 0.724635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3113286 0.0834827 0.0739257 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.1819626526 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000050 -0.000029 -0.000011 Rot= 1.000000 -0.000005 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) = -1298.95062972 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 0.10923869D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85290214D-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 -0.000948768 0.000853732 -0.000575246 2 6 0.000391712 -0.000424688 0.000195582 3 6 0.000156013 -0.000163042 0.000008046 4 6 -0.000104730 0.000067960 -0.000266594 5 6 -0.000191008 -0.000174020 -0.000237436 6 6 -0.000691108 0.000486675 -0.000012730 7 1 -0.000019115 0.000034958 -0.000010292 8 1 0.000014490 0.000009257 0.000017113 9 1 0.000015701 -0.000026146 0.000033805 10 1 0.000006115 0.000023010 0.000029969 11 1 -0.000010433 -0.000005393 0.000029841 12 1 0.000063651 -0.000003346 0.000016054 13 6 -0.001380796 0.000154643 -0.001866810 14 1 -0.000425251 -0.000606060 -0.000056574 15 1 0.001036392 -0.000492187 0.000500338 16 1 -0.000610431 0.002051923 0.001150247 17 6 -0.000423443 0.000490892 -0.000555656 18 1 0.000018713 -0.000037212 0.000021537 19 1 0.000072654 0.000019123 0.000092595 20 1 0.000010182 -0.000114289 0.000119931 21 6 0.000126767 0.000294941 0.000102052 22 1 0.000350558 -0.000196650 0.000295556 23 1 -0.000059045 -0.000234482 -0.000338655 24 1 -0.000334541 0.000114855 0.000191448 25 6 0.000340786 -0.000471971 0.000265940 26 1 -0.000028216 0.000044921 -0.000039897 27 1 -0.000030516 0.000026590 -0.000011079 28 6 0.000309347 -0.000451119 0.000078786 29 1 -0.000020365 0.000033565 -0.000009288 30 1 -0.000028426 0.000031304 -0.000008568 31 6 0.000255218 -0.000212381 0.000135861 32 1 -0.000023819 0.000015058 -0.000020068 33 6 0.000332867 -0.000325426 0.000138077 34 6 0.000485841 -0.000374598 0.000233171 35 1 -0.000034326 0.000015874 -0.000012525 36 1 -0.000024545 0.000031553 -0.000013166 37 1 -0.000021021 0.000031737 -0.000011447 38 6 0.000144989 -0.000162776 0.000077207 39 1 -0.000005742 0.000023074 -0.000008072 40 7 0.000772807 -0.000289118 0.000288225 41 1 -0.000033040 0.000016415 -0.000011228 42 1 -0.000081798 0.000000739 0.000021771 43 1 -0.000055577 0.000044388 -0.000004255 44 1 0.000412946 -0.000289057 0.000010855 45 1 -0.000009227 0.000013662 -0.000006214 46 6 0.000147646 -0.000047739 0.000055510 47 1 -0.000011155 0.000002801 -0.000002524 48 1 -0.000017795 0.000001803 -0.000001301 49 6 0.000057582 -0.000000410 0.000011830 50 6 0.000012473 0.000045220 -0.000013217 51 1 -0.000003247 -0.000001580 0.000004312 52 1 -0.000002469 0.000000874 -0.000000915 53 1 0.000001078 -0.000002460 -0.000001094 54 6 0.000045243 -0.000006988 0.000002656 55 1 -0.000004572 0.000000765 -0.000000972 56 6 0.000004063 0.000009351 -0.000034651 57 1 -0.000000910 -0.000000091 0.000000877 58 1 -0.000000320 -0.000000365 0.000001387 59 17 0.000049924 0.000121930 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051923 RMS 0.000343586 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 = 0.17902 NET REACTION COORDINATE UP TO THIS POINT = 3.62708 # 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 4.339751 -0.837832 0.913881 2 6 0 1.896188 0.571137 0.457096 3 6 0 2.504779 0.669111 -0.753416 4 6 0 2.560673 -0.518841 -1.666529 5 6 0 3.918066 -1.245924 -1.577352 6 6 0 4.123752 -1.777042 -0.166982 7 1 0 1.403064 -0.375460 0.682638 8 1 0 1.763737 -1.228151 -1.424959 9 1 0 2.407117 -0.198692 -2.702753 10 1 0 3.930812 -2.084535 -2.278152 11 1 0 4.735045 -0.583100 -1.876736 12 1 0 3.355067 -2.507957 0.098840 13 6 0 3.965639 -1.224071 2.296484 14 1 0 3.299833 -2.085400 2.338184 15 1 0 4.889082 -1.454618 2.850846 16 1 0 3.515627 -0.375989 2.829962 17 6 0 5.305068 0.279977 0.787212 18 1 0 5.095158 1.080382 1.498602 19 1 0 6.289947 -0.129400 1.060954 20 1 0 5.386605 0.684573 -0.218853 21 6 0 3.112764 1.933333 -1.284354 22 1 0 2.378330 2.444132 -1.917659 23 1 0 3.411402 2.634947 -0.504843 24 1 0 3.980407 1.728648 -1.919164 25 6 0 1.649344 1.664172 1.446737 26 1 0 1.903469 1.305487 2.453370 27 1 0 2.283194 2.532787 1.252797 28 6 0 0.159978 2.101498 1.485559 29 1 0 -0.458928 1.219882 1.671007 30 1 0 0.040655 2.749717 2.361794 31 6 0 -1.156089 2.343977 -0.651315 32 1 0 -1.451870 3.005284 -1.466475 33 6 0 -0.315119 2.851836 0.264246 34 6 0 0.170846 4.272740 0.152325 35 1 0 1.265165 4.338203 0.146448 36 1 0 -0.194471 4.752733 -0.757360 37 1 0 -0.170439 4.867985 1.007001 38 6 0 -1.800394 0.991496 -0.690830 39 1 0 -1.407723 0.330008 0.087060 40 7 0 6.597377 -3.556143 -0.549863 41 1 0 6.218213 -4.374991 -1.015000 42 1 0 7.291183 -3.160158 -1.175979 43 1 0 7.097292 -3.892683 0.266946 44 1 0 5.105315 -2.369189 -0.171646 45 1 0 -1.560613 0.517811 -1.651215 46 6 0 -3.333098 1.078972 -0.542601 47 1 0 -3.566546 1.554594 0.414553 48 1 0 -3.723031 1.742186 -1.326079 49 6 0 -4.029243 -0.256674 -0.633149 50 6 0 -4.002724 -0.917151 -1.982680 51 1 0 -2.990514 -1.236559 -2.254672 52 1 0 -4.652755 -1.789285 -2.047033 53 1 0 -4.326626 -0.208608 -2.752295 54 6 0 -4.631434 -0.766178 0.453943 55 1 0 -4.625921 -0.176991 1.368777 56 6 0 -5.346300 -2.065600 0.552711 57 1 0 -5.044768 -2.616009 1.444740 58 1 0 -5.204540 -2.704844 -0.315993 59 17 0 -7.135861 -1.828994 0.724678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3116078 0.0835102 0.0739584 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.5531102005 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000024 0.000016 0.000038 Rot= 1.000000 0.000000 -0.000000 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) = -1298.95078930 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 0.11237495D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85758670D-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 -0.001019874 0.000879985 -0.000241602 2 6 0.000388479 -0.000371465 0.000188424 3 6 0.000166936 -0.000171146 0.000051484 4 6 -0.000064951 0.000044429 -0.000218351 5 6 -0.000253498 -0.000129388 -0.000229501 6 6 0.000178465 -0.000117284 -0.000106548 7 1 0.000003152 0.000003962 0.000000375 8 1 -0.000003504 -0.000005056 0.000007587 9 1 -0.000009495 0.000003266 -0.000009685 10 1 0.000004620 -0.000006373 -0.000004452 11 1 0.000007888 0.000006169 0.000004953 12 1 -0.000024996 -0.000035585 -0.000004896 13 6 -0.001031558 0.002791757 0.001560595 14 1 -0.000021248 0.000633187 0.000099059 15 1 -0.001397201 0.000022893 -0.000908501 16 1 0.001167466 -0.002201581 -0.001194291 17 6 -0.000365767 0.000344663 -0.000431443 18 1 -0.000022680 0.000000307 -0.000022700 19 1 -0.000027357 0.000034157 0.000036995 20 1 0.000014764 -0.000050781 0.000067816 21 6 0.000132000 -0.000016306 0.000199959 22 1 0.000067146 -0.000031021 0.000078581 23 1 -0.000000242 -0.000058771 -0.000082345 24 1 -0.000103496 0.000046275 0.000054271 25 6 0.000311712 -0.000422138 0.000218275 26 1 0.000010969 -0.000001377 0.000009034 27 1 -0.000000242 0.000009199 -0.000012789 28 6 0.000293501 -0.000411051 0.000055836 29 1 -0.000001352 -0.000002054 0.000002182 30 1 0.000003416 0.000000975 -0.000003808 31 6 0.000239121 -0.000188440 0.000118064 32 1 0.000001488 -0.000002704 0.000006312 33 6 0.000316872 -0.000304411 0.000107452 34 6 0.000414442 -0.000329405 0.000199412 35 1 0.000004294 0.000010105 -0.000003212 36 1 -0.000005957 -0.000006219 0.000001720 37 1 -0.000004259 -0.000003559 -0.000002764 38 6 0.000128239 -0.000137480 0.000058886 39 1 0.000001944 -0.000004291 0.000000049 40 7 0.000584354 -0.000265582 0.000319326 41 1 -0.000004450 0.000024594 0.000015066 42 1 0.000001898 0.000025594 -0.000010707 43 1 -0.000003879 0.000012789 -0.000002534 44 1 -0.000374212 0.000251552 0.000000908 45 1 -0.000000772 0.000001119 -0.000001437 46 6 0.000131584 -0.000038858 0.000056864 47 1 -0.000000089 -0.000000737 -0.000000048 48 1 -0.000000350 -0.000001205 -0.000000081 49 6 0.000056274 -0.000000030 0.000013000 50 6 0.000011394 0.000043733 -0.000010310 51 1 0.000000160 -0.000003077 0.000000519 52 1 -0.000000188 0.000001014 0.000000288 53 1 0.000002807 -0.000000867 0.000000187 54 6 0.000043127 -0.000007754 0.000002722 55 1 -0.000000444 -0.000000031 -0.000000100 56 6 0.000004219 0.000009128 -0.000034020 57 1 0.000000640 -0.000000412 0.000000357 58 1 0.000000860 -0.000001156 0.000000113 59 17 0.000047829 0.000126745 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791757 RMS 0.000391933 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 = 0.18614 NET REACTION COORDINATE UP TO THIS POINT = 3.81322 # 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 4.331438 -0.830423 0.910989 2 6 0 1.899528 0.567888 0.458892 3 6 0 2.506243 0.667642 -0.753009 4 6 0 2.559800 -0.518638 -1.668222 5 6 0 3.916319 -1.246856 -1.579302 6 6 0 4.121738 -1.775950 -0.167952 7 1 0 1.405220 -0.378379 0.683077 8 1 0 1.762231 -1.227360 -1.427081 9 1 0 2.406170 -0.196543 -2.703801 10 1 0 3.928682 -2.086163 -2.279205 11 1 0 4.733826 -0.584863 -1.879161 12 1 0 3.352513 -2.506349 0.097910 13 6 0 3.955365 -1.213493 2.293944 14 1 0 3.268689 -2.059920 2.334345 15 1 0 4.875750 -1.470487 2.839047 16 1 0 3.526432 -0.365644 2.832928 17 6 0 5.301589 0.283273 0.784240 18 1 0 5.091791 1.087181 1.491745 19 1 0 6.283723 -0.128984 1.063960 20 1 0 5.389539 0.683633 -0.222894 21 6 0 3.113595 1.932585 -1.282449 22 1 0 2.379417 2.443029 -1.914232 23 1 0 3.412080 2.633365 -0.503587 24 1 0 3.980133 1.729698 -1.917450 25 6 0 1.652150 1.660759 1.448525 26 1 0 1.905745 1.302491 2.455304 27 1 0 2.285576 2.529644 1.254467 28 6 0 0.162557 2.097987 1.486206 29 1 0 -0.456720 1.216565 1.671279 30 1 0 0.043015 2.746110 2.362485 31 6 0 -1.154001 2.342280 -0.650211 32 1 0 -1.449913 3.004323 -1.464726 33 6 0 -0.312143 2.849076 0.265171 34 6 0 0.173979 4.270026 0.153900 35 1 0 1.268240 4.336083 0.147986 36 1 0 -0.191630 4.750238 -0.755573 37 1 0 -0.167697 4.864966 1.008635 38 6 0 -1.799317 0.990301 -0.690283 39 1 0 -1.407155 0.328162 0.087326 40 7 0 6.601757 -3.557830 -0.547900 41 1 0 6.221531 -4.376488 -1.012347 42 1 0 7.295165 -3.162598 -1.174843 43 1 0 7.102323 -3.894405 0.268402 44 1 0 5.101131 -2.364497 -0.170155 45 1 0 -1.559929 0.516912 -1.650916 46 6 0 -3.332010 1.078660 -0.542131 47 1 0 -3.565373 1.554224 0.415070 48 1 0 -3.721538 1.742173 -1.325560 49 6 0 -4.028764 -0.256665 -0.633029 50 6 0 -4.002609 -0.916805 -1.982736 51 1 0 -2.990581 -1.236701 -2.254859 52 1 0 -4.653041 -1.788628 -2.047214 53 1 0 -4.326229 -0.207980 -2.752199 54 6 0 -4.631103 -0.766230 0.453950 55 1 0 -4.625435 -0.177253 1.368920 56 6 0 -5.346285 -2.065518 0.552466 57 1 0 -5.044752 -2.616131 1.444374 58 1 0 -5.204673 -2.704657 -0.316340 59 17 0 -7.135746 -1.828593 0.724660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3119585 0.0835413 0.0739973 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.1233477991 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000067 -0.000009 -0.000014 Rot= 1.000000 -0.000005 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) = -1298.95096683 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 0.11535389D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86125862D-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 -0.000991733 0.000857324 -0.000577947 2 6 0.000400764 -0.000390704 0.000219630 3 6 0.000205892 -0.000171432 0.000029417 4 6 -0.000101047 0.000038392 -0.000187467 5 6 -0.000178515 -0.000114051 -0.000174590 6 6 -0.000589618 0.000465757 0.000040633 7 1 0.000018811 0.000002300 -0.000002853 8 1 -0.000014124 0.000001771 -0.000011830 9 1 -0.000000754 0.000015110 0.000000904 10 1 -0.000022161 -0.000017107 -0.000009683 11 1 0.000000626 -0.000002595 -0.000021005 12 1 -0.000014047 0.000010675 0.000007298 13 6 -0.001749792 -0.000501007 -0.000487314 14 1 0.000813336 0.000880488 -0.000019166 15 1 -0.000693310 -0.000141188 -0.000414931 16 1 0.000146483 0.000898300 0.000600985 17 6 -0.000322661 0.000398343 -0.000287274 18 1 -0.000011861 0.000007769 -0.000067830 19 1 -0.000100620 0.000039847 0.000003877 20 1 0.000031480 -0.000034259 0.000002934 21 6 0.000006712 -0.000544395 0.000473587 22 1 -0.000524952 0.000309870 -0.000370838 23 1 0.000147282 0.000314415 0.000485200 24 1 0.000440815 -0.000186179 -0.000360340 25 6 0.000318469 -0.000367422 0.000215640 26 1 0.000003096 -0.000016413 0.000008780 27 1 0.000024003 -0.000008277 0.000014112 28 6 0.000301272 -0.000390497 0.000063491 29 1 0.000016261 -0.000017233 -0.000003550 30 1 0.000009575 -0.000018597 0.000009901 31 6 0.000239873 -0.000198429 0.000121711 32 1 0.000010459 -0.000003859 0.000004536 33 6 0.000325137 -0.000310051 0.000095212 34 6 0.000352378 -0.000308630 0.000172350 35 1 0.000013233 -0.000019047 0.000008889 36 1 0.000014881 -0.000004449 0.000003612 37 1 0.000014187 -0.000012220 0.000010922 38 6 0.000126844 -0.000142179 0.000060465 39 1 0.000000219 -0.000005445 -0.000001652 40 7 0.000561748 -0.000193295 0.000320390 41 1 0.000007611 -0.000021176 0.000004626 42 1 0.000038969 0.000006560 -0.000023510 43 1 0.000023471 -0.000016294 0.000014121 44 1 0.000380513 -0.000216190 -0.000004407 45 1 0.000003163 -0.000004156 0.000001689 46 6 0.000128341 -0.000039544 0.000048958 47 1 0.000006919 -0.000002062 0.000003171 48 1 0.000006706 0.000002165 0.000002939 49 6 0.000057255 -0.000002722 0.000012669 50 6 0.000020355 0.000031939 -0.000004541 51 1 -0.000000553 0.000000092 -0.000000786 52 1 -0.000002487 0.000002886 -0.000001738 53 1 0.000001610 0.000004369 0.000000168 54 6 0.000040649 -0.000006190 0.000001649 55 1 0.000003114 -0.000001464 0.000001055 56 6 0.000005715 0.000008686 -0.000023611 57 1 -0.000000433 -0.000000869 -0.000002316 58 1 -0.000001553 0.000002007 -0.000002332 59 17 0.000051993 0.000130561 -0.000004008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749792 RMS 0.000281043 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 = 0.18643 NET REACTION COORDINATE UP TO THIS POINT = 3.99964 # 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 4.322943 -0.823645 0.907793 2 6 0 1.902827 0.564997 0.460570 3 6 0 2.507795 0.666223 -0.752666 4 6 0 2.559113 -0.518480 -1.669657 5 6 0 3.914960 -1.247936 -1.580984 6 6 0 4.119823 -1.774627 -0.168602 7 1 0 1.407929 -0.381075 0.683800 8 1 0 1.760723 -1.226581 -1.429425 9 1 0 2.405818 -0.194230 -2.704611 10 1 0 3.926080 -2.088080 -2.279951 11 1 0 4.732868 -0.586913 -1.882018 12 1 0 3.350439 -2.504867 0.097065 13 6 0 3.944455 -1.205192 2.290922 14 1 0 3.246917 -2.036790 2.332721 15 1 0 4.864831 -1.488771 2.822095 16 1 0 3.548132 -0.345676 2.847502 17 6 0 5.298078 0.286426 0.781707 18 1 0 5.087672 1.094514 1.484143 19 1 0 6.277150 -0.128261 1.067782 20 1 0 5.392923 0.681984 -0.226819 21 6 0 3.114316 1.931959 -1.280779 22 1 0 2.372522 2.450035 -1.902352 23 1 0 3.423680 2.627415 -0.498267 24 1 0 3.974660 1.728333 -1.927688 25 6 0 1.654829 1.657802 1.450194 26 1 0 1.907256 1.299181 2.457054 27 1 0 2.288491 2.526689 1.256773 28 6 0 0.164988 2.094915 1.486656 29 1 0 -0.454132 1.213241 1.671040 30 1 0 0.045059 2.742428 2.363337 31 6 0 -1.152099 2.340702 -0.649324 32 1 0 -1.447935 3.003332 -1.463379 33 6 0 -0.309568 2.846670 0.265926 34 6 0 0.176853 4.267576 0.155239 35 1 0 1.271152 4.333342 0.149529 36 1 0 -0.188551 4.748269 -0.754052 37 1 0 -0.164731 4.862157 1.010259 38 6 0 -1.798287 0.989156 -0.689839 39 1 0 -1.406627 0.326480 0.087576 40 7 0 6.605372 -3.558877 -0.545757 41 1 0 6.224199 -4.377579 -1.009422 42 1 0 7.298692 -3.164684 -1.173580 43 1 0 7.106590 -3.895562 0.270137 44 1 0 5.101329 -2.362119 -0.168984 45 1 0 -1.559178 0.515905 -1.650613 46 6 0 -3.330961 1.078338 -0.541755 47 1 0 -3.564097 1.553797 0.415554 48 1 0 -3.720072 1.742226 -1.325065 49 6 0 -4.028283 -0.256694 -0.632936 50 6 0 -4.002430 -0.916556 -1.982787 51 1 0 -2.990568 -1.236864 -2.255034 52 1 0 -4.653278 -1.788053 -2.047442 53 1 0 -4.325767 -0.207407 -2.752077 54 6 0 -4.630747 -0.766280 0.453964 55 1 0 -4.624847 -0.177507 1.369066 56 6 0 -5.346208 -2.065445 0.552269 57 1 0 -5.044674 -2.616298 1.444027 58 1 0 -5.204775 -2.704419 -0.316686 59 17 0 -7.135583 -1.828257 0.724650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3122758 0.0835727 0.0740347 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.5830764797 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000059 0.000015 0.000037 Rot= 1.000000 -0.000004 -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) = -1298.95111971 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 0.11830612D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86837020D-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 -0.001128735 0.001054230 -0.000148635 2 6 0.000448423 -0.000356490 0.000200048 3 6 0.000135415 -0.000177912 0.000053695 4 6 -0.000087193 0.000008088 -0.000236648 5 6 -0.000264180 -0.000124614 -0.000251421 6 6 0.000327991 -0.000208402 -0.000110752 7 1 0.000004040 -0.000017587 0.000006460 8 1 -0.000001119 0.000005795 -0.000008163 9 1 -0.000004216 0.000003680 0.000009921 10 1 -0.000003046 -0.000001065 0.000018771 11 1 -0.000006452 -0.000020672 -0.000000135 12 1 -0.000019932 -0.000030675 -0.000005074 13 6 -0.000171484 0.004711223 0.001051763 14 1 -0.001661837 -0.000824918 0.000158341 15 1 -0.000163473 -0.000356377 -0.000215036 16 1 0.000800785 -0.002396498 -0.001572064 17 6 -0.000462813 0.000417347 -0.000396359 18 1 -0.000031194 0.000010788 -0.000059729 19 1 -0.000046897 0.000018444 0.000035789 20 1 0.000010727 -0.000047054 0.000039603 21 6 0.000211165 0.000668908 -0.000190147 22 1 0.000826823 -0.000497126 0.000640962 23 1 -0.000173313 -0.000510339 -0.000722263 24 1 -0.000736850 0.000272902 0.000548690 25 6 0.000367015 -0.000405845 0.000220787 26 1 0.000007894 -0.000013648 -0.000011042 27 1 0.000004397 -0.000011674 0.000006580 28 6 0.000330956 -0.000417433 0.000058394 29 1 0.000008404 -0.000008906 -0.000005499 30 1 0.000001636 -0.000012494 -0.000000863 31 6 0.000246902 -0.000209275 0.000119103 32 1 0.000003299 -0.000002429 0.000000798 33 6 0.000338400 -0.000320681 0.000113355 34 6 0.000392377 -0.000332077 0.000192186 35 1 0.000003837 -0.000008723 0.000006099 36 1 0.000010017 -0.000001404 0.000004975 37 1 0.000010722 -0.000006338 0.000003703 38 6 0.000133905 -0.000154191 0.000058957 39 1 0.000002014 -0.000003231 0.000000603 40 7 0.000607513 -0.000191345 0.000298001 41 1 0.000015220 0.000006530 0.000015907 42 1 -0.000013205 -0.000013128 0.000020272 43 1 0.000002011 0.000006156 -0.000000152 44 1 -0.000603543 0.000366254 0.000016796 45 1 0.000002107 -0.000002749 0.000000078 46 6 0.000137845 -0.000042151 0.000055652 47 1 0.000003847 -0.000002134 0.000001487 48 1 0.000003205 -0.000000216 0.000002408 49 6 0.000059373 -0.000000664 0.000013639 50 6 0.000015725 0.000041272 -0.000008127 51 1 0.000000479 -0.000001596 -0.000000113 52 1 -0.000001474 0.000001902 -0.000001366 53 1 0.000002797 0.000001423 0.000000820 54 6 0.000044382 -0.000007214 0.000003518 55 1 0.000002119 -0.000001021 0.000000409 56 6 0.000005095 0.000009920 -0.000029933 57 1 0.000000726 -0.000001401 -0.000001021 58 1 -0.000000040 0.000001004 -0.000001078 59 17 0.000051411 0.000135833 -0.000002948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004711223 RMS 0.000507570 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 = 0.18777 NET REACTION COORDINATE UP TO THIS POINT = 4.18741 # 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 4.316985 -0.817503 0.905736 2 6 0 1.905600 0.562505 0.462043 3 6 0 2.508777 0.665149 -0.752405 4 6 0 2.558315 -0.518199 -1.671094 5 6 0 3.913215 -1.248777 -1.582260 6 6 0 4.118177 -1.773398 -0.168915 7 1 0 1.410083 -0.383467 0.684352 8 1 0 1.759054 -1.225624 -1.431829 9 1 0 2.405414 -0.191985 -2.705440 10 1 0 3.923326 -2.090112 -2.279807 11 1 0 4.731801 -0.589201 -1.884650 12 1 0 3.348489 -2.503400 0.096874 13 6 0 3.937847 -1.196571 2.289013 14 1 0 3.200492 -2.007402 2.327859 15 1 0 4.853899 -1.521728 2.810813 16 1 0 3.566491 -0.337761 2.847071 17 6 0 5.295457 0.289192 0.779259 18 1 0 5.082434 1.101975 1.475337 19 1 0 6.271489 -0.126114 1.073809 20 1 0 5.397503 0.678530 -0.231053 21 6 0 3.114870 1.931467 -1.279253 22 1 0 2.373755 2.450092 -1.896451 23 1 0 3.427299 2.624391 -0.498319 24 1 0 3.971455 1.729003 -1.927848 25 6 0 1.657113 1.655194 1.451653 26 1 0 1.908598 1.296077 2.458444 27 1 0 2.291135 2.523942 1.258875 28 6 0 0.167046 2.092163 1.486979 29 1 0 -0.451817 1.210134 1.670560 30 1 0 0.046667 2.738923 2.364126 31 6 0 -1.150557 2.339346 -0.648560 32 1 0 -1.446289 3.002457 -1.462233 33 6 0 -0.307449 2.844589 0.266599 34 6 0 0.179347 4.265416 0.156481 35 1 0 1.273706 4.330700 0.151024 36 1 0 -0.185687 4.746643 -0.752638 37 1 0 -0.161959 4.859665 1.011820 38 6 0 -1.797475 0.988151 -0.689468 39 1 0 -1.406232 0.325012 0.087793 40 7 0 6.608808 -3.560114 -0.544182 41 1 0 6.227389 -4.379250 -1.006779 42 1 0 7.302318 -3.167293 -1.172622 43 1 0 7.110498 -3.896510 0.271553 44 1 0 5.096633 -2.357071 -0.167230 45 1 0 -1.558572 0.514986 -1.650344 46 6 0 -3.330126 1.078040 -0.541407 47 1 0 -3.563001 1.553366 0.416027 48 1 0 -3.718857 1.742283 -1.324585 49 6 0 -4.027959 -0.256722 -0.632865 50 6 0 -4.002374 -0.916310 -1.982858 51 1 0 -2.990668 -1.237093 -2.255159 52 1 0 -4.653657 -1.787461 -2.047728 53 1 0 -4.325318 -0.206833 -2.752008 54 6 0 -4.630512 -0.766354 0.453967 55 1 0 -4.624352 -0.177791 1.369203 56 6 0 -5.346228 -2.065410 0.552054 57 1 0 -5.044660 -2.616514 1.443648 58 1 0 -5.204939 -2.704203 -0.317059 59 17 0 -7.135527 -1.828002 0.724624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3125606 0.0835961 0.0740642 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.0367998739 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000115 -0.000079 -0.000036 Rot= 1.000000 -0.000013 0.000002 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) = -1298.95124269 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 0.12059973D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86996003D-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 -0.000973326 0.000757833 -0.000685543 2 6 0.000473631 -0.000430574 0.000257859 3 6 0.000204879 -0.000185969 0.000049889 4 6 -0.000160966 0.000071372 -0.000184214 5 6 -0.000185541 -0.000217425 -0.000218379 6 6 -0.000907982 0.000570168 -0.000163045 7 1 0.000000931 0.000009385 -0.000003961 8 1 0.000000686 0.000008283 0.000000449 9 1 0.000009577 -0.000005072 -0.000008827 10 1 -0.000011077 0.000014436 0.000009297 11 1 -0.000016777 -0.000005193 0.000000864 12 1 0.000013461 0.000057147 0.000040565 13 6 -0.003429377 -0.004626349 -0.000593971 14 1 0.003774702 0.003350290 -0.000167457 15 1 -0.002240958 0.000476517 -0.001058497 16 1 0.000110393 0.002076151 0.001722379 17 6 -0.000488288 0.000610354 -0.000559849 18 1 0.000009484 0.000042455 -0.000009191 19 1 0.000089511 -0.000012416 0.000100769 20 1 0.000044031 -0.000065311 0.000054183 21 6 0.000119474 -0.000493166 0.000503283 22 1 -0.000421716 0.000291187 -0.000292834 23 1 0.000073549 0.000209233 0.000296797 24 1 0.000355823 -0.000099781 -0.000283288 25 6 0.000395018 -0.000435905 0.000272760 26 1 -0.000007538 0.000020598 0.000004825 27 1 -0.000008818 0.000002629 -0.000000716 28 6 0.000350078 -0.000461257 0.000059165 29 1 -0.000003775 0.000006578 -0.000002612 30 1 -0.000007404 0.000004597 -0.000001485 31 6 0.000265723 -0.000226218 0.000127386 32 1 -0.000007217 0.000006310 -0.000004811 33 6 0.000360544 -0.000337021 0.000116743 34 6 0.000458714 -0.000371205 0.000219036 35 1 -0.000008787 0.000004917 -0.000002883 36 1 -0.000005457 0.000005121 -0.000000953 37 1 -0.000006383 0.000005992 0.000000083 38 6 0.000148470 -0.000169452 0.000063664 39 1 -0.000001363 0.000003889 -0.000001810 40 7 0.000687040 -0.000210029 0.000349384 41 1 -0.000007996 -0.000014158 -0.000010586 42 1 -0.000006134 -0.000008440 0.000000445 43 1 -0.000001823 0.000010673 -0.000003122 44 1 0.000636040 -0.000384512 -0.000023509 45 1 -0.000003480 0.000003953 -0.000001613 46 6 0.000153441 -0.000049145 0.000061471 47 1 -0.000003048 0.000000707 0.000000636 48 1 -0.000005006 0.000001846 -0.000000069 49 6 0.000062128 -0.000002003 0.000014796 50 6 0.000019793 0.000044698 -0.000010066 51 1 -0.000002395 -0.000001244 0.000001815 52 1 -0.000002682 0.000002243 -0.000000808 53 1 0.000000776 0.000001083 -0.000000958 54 6 0.000048965 -0.000008055 0.000003852 55 1 -0.000001501 -0.000000490 0.000000137 56 6 0.000005347 0.000009607 -0.000034148 57 1 -0.000001137 -0.000000020 -0.000000878 58 1 -0.000001111 -0.000000031 -0.000000276 59 17 0.000056852 0.000140185 -0.000002171 ------------------------------------------------------------------- Cartesian Forces: Max 0.004626349 RMS 0.000679099 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 = 0.18311 NET REACTION COORDINATE UP TO THIS POINT = 4.37052 # 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 4.309736 -0.811665 0.903013 2 6 0 1.908393 0.560170 0.463462 3 6 0 2.510029 0.664167 -0.752103 4 6 0 2.557718 -0.517792 -1.672356 5 6 0 3.911904 -1.249873 -1.583880 6 6 0 4.116505 -1.772206 -0.169688 7 1 0 1.412785 -0.385885 0.685019 8 1 0 1.757398 -1.224438 -1.434394 9 1 0 2.405436 -0.189487 -2.706201 10 1 0 3.920134 -2.092256 -2.280202 11 1 0 4.730880 -0.591700 -1.888100 12 1 0 3.345652 -2.500801 0.096429 13 6 0 3.925389 -1.190189 2.285703 14 1 0 3.188936 -1.984025 2.325682 15 1 0 4.835981 -1.535242 2.794379 16 1 0 3.589064 -0.317258 2.864501 17 6 0 5.292612 0.292125 0.776723 18 1 0 5.075994 1.111791 1.463970 19 1 0 6.265040 -0.123861 1.082690 20 1 0 5.404478 0.673337 -0.236184 21 6 0 3.115806 1.930890 -1.277691 22 1 0 2.374455 2.450026 -1.893829 23 1 0 3.427721 2.623150 -0.496482 24 1 0 3.972293 1.730089 -1.926329 25 6 0 1.659487 1.652624 1.453221 26 1 0 1.909870 1.292780 2.460019 27 1 0 2.294099 2.521113 1.261431 28 6 0 0.169179 2.089483 1.487350 29 1 0 -0.449214 1.206909 1.670046 30 1 0 0.048362 2.735253 2.365122 31 6 0 -1.148916 2.338054 -0.647771 32 1 0 -1.444472 3.001653 -1.461060 33 6 0 -0.305253 2.842607 0.267302 34 6 0 0.182134 4.263256 0.157779 35 1 0 1.276597 4.327765 0.152649 36 1 0 -0.182382 4.745044 -0.751157 37 1 0 -0.158712 4.857033 1.013599 38 6 0 -1.796513 0.987168 -0.689051 39 1 0 -1.405671 0.323519 0.088029 40 7 0 6.612511 -3.561237 -0.542397 41 1 0 6.231527 -4.381613 -1.003312 42 1 0 7.306657 -3.170547 -1.171638 43 1 0 7.114884 -3.896612 0.273489 44 1 0 5.096340 -2.355242 -0.166709 45 1 0 -1.557804 0.514062 -1.650012 46 6 0 -3.329137 1.077739 -0.540997 47 1 0 -3.561701 1.552909 0.416592 48 1 0 -3.717465 1.742373 -1.324018 49 6 0 -4.027482 -0.256754 -0.632709 50 6 0 -4.002180 -0.916079 -1.982842 51 1 0 -2.990696 -1.237563 -2.255137 52 1 0 -4.654144 -1.786696 -2.047997 53 1 0 -4.324524 -0.206162 -2.751851 54 6 0 -4.630102 -0.766423 0.454071 55 1 0 -4.623660 -0.178093 1.369454 56 6 0 -5.346048 -2.065382 0.551949 57 1 0 -5.044437 -2.616771 1.443344 58 1 0 -5.204961 -2.703961 -0.317359 59 17 0 -7.135274 -1.827801 0.724751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3128300 0.0836261 0.0740980 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.4792834799 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000106 0.000048 0.000046 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) = -1298.95140961 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 0.12200640D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87656656D-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 -0.001375181 0.001187543 -0.000257206 2 6 0.000522109 -0.000407031 0.000190579 3 6 0.000235956 -0.000215713 0.000122371 4 6 -0.000100345 0.000079123 -0.000347675 5 6 -0.000423427 -0.000202494 -0.000325843 6 6 -0.000155453 0.000054183 -0.000082404 7 1 -0.000030078 0.000038503 -0.000006873 8 1 0.000021079 -0.000001143 0.000028752 9 1 0.000008328 -0.000033715 0.000033307 10 1 0.000024009 0.000020060 0.000023086 11 1 0.000012533 0.000001201 0.000035773 12 1 0.000056096 -0.000088350 -0.000039192 13 6 0.000373106 0.007875470 0.001359068 14 1 -0.003069942 -0.001917436 0.000256430 15 1 0.000800282 -0.000717720 0.000207190 16 1 0.000807320 -0.003891274 -0.002449200 17 6 -0.000546537 0.000568887 -0.000582994 18 1 0.000024953 -0.000158397 -0.000080314 19 1 -0.000034797 0.000089041 0.000068813 20 1 -0.000015388 -0.000217953 0.000355471 21 6 0.000002146 -0.000481176 0.000545606 22 1 -0.000531269 0.000311921 -0.000398630 23 1 0.000151061 0.000333922 0.000505395 24 1 0.000490037 -0.000217624 -0.000427810 25 6 0.000430431 -0.000537587 0.000318148 26 1 -0.000026318 0.000029727 -0.000042532 27 1 -0.000033467 0.000042926 -0.000019265 28 6 0.000392932 -0.000539218 0.000063606 29 1 -0.000024482 0.000043298 -0.000007745 30 1 -0.000034485 0.000043387 -0.000008352 31 6 0.000299367 -0.000242719 0.000158112 32 1 -0.000025146 0.000015736 -0.000024383 33 6 0.000387231 -0.000388021 0.000148714 34 6 0.000555282 -0.000439323 0.000279893 35 1 -0.000040048 0.000020421 -0.000020643 36 1 -0.000033870 0.000037710 -0.000021471 37 1 -0.000031472 0.000037974 -0.000017359 38 6 0.000166173 -0.000188690 0.000071402 39 1 -0.000005284 0.000026955 -0.000008448 40 7 0.000869632 -0.000321745 0.000361560 41 1 -0.000039920 0.000037571 -0.000005908 42 1 -0.000095947 0.000022245 0.000013841 43 1 -0.000079628 0.000059470 -0.000015672 44 1 -0.000199078 0.000068615 0.000015977 45 1 -0.000009181 0.000015621 -0.000007128 46 6 0.000174223 -0.000057223 0.000076886 47 1 -0.000012235 0.000003537 -0.000004778 48 1 -0.000019826 0.000002011 -0.000003379 49 6 0.000067263 0.000002251 0.000015882 50 6 0.000008628 0.000060514 -0.000017041 51 1 -0.000001395 -0.000002606 0.000004948 52 1 -0.000000624 -0.000000699 0.000000091 53 1 0.000003229 -0.000005379 0.000000356 54 6 0.000053635 -0.000013587 0.000004682 55 1 -0.000004463 0.000002560 -0.000001306 56 6 0.000003750 0.000008847 -0.000049918 57 1 0.000000999 -0.000000009 0.000003508 58 1 0.000001914 -0.000000726 0.000003029 59 17 0.000055583 0.000146327 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.007875470 RMS 0.000792212 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 = 0.17737 NET REACTION COORDINATE UP TO THIS POINT = 4.54789 # 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 4.304454 -0.806693 0.900808 2 6 0 1.910738 0.558125 0.464534 3 6 0 2.511168 0.663143 -0.751928 4 6 0 2.556970 -0.517579 -1.673681 5 6 0 3.910227 -1.250985 -1.585133 6 6 0 4.114921 -1.771438 -0.170017 7 1 0 1.414356 -0.387713 0.685148 8 1 0 1.755809 -1.223427 -1.436362 9 1 0 2.405189 -0.187669 -2.706983 10 1 0 3.917273 -2.094215 -2.280415 11 1 0 4.729763 -0.594091 -1.890564 12 1 0 3.344981 -2.501010 0.095879 13 6 0 3.922030 -1.181062 2.284987 14 1 0 3.146973 -1.954224 2.322400 15 1 0 4.828843 -1.569030 2.781191 16 1 0 3.609199 -0.316416 2.868028 17 6 0 5.290203 0.294156 0.774567 18 1 0 5.066354 1.120697 1.451009 19 1 0 6.258384 -0.119279 1.096746 20 1 0 5.413939 0.665195 -0.240617 21 6 0 3.116377 1.930604 -1.276402 22 1 0 2.367830 2.456962 -1.883268 23 1 0 3.437823 2.617778 -0.491122 24 1 0 3.967766 1.729208 -1.935886 25 6 0 1.661272 1.650279 1.454583 26 1 0 1.910835 1.290035 2.461237 27 1 0 2.295848 2.518966 1.263472 28 6 0 0.170788 2.087001 1.487649 29 1 0 -0.447567 1.204276 1.669609 30 1 0 0.049426 2.732278 2.365712 31 6 0 -1.147686 2.336953 -0.647091 32 1 0 -1.443272 3.001072 -1.459966 33 6 0 -0.303481 2.840764 0.267923 34 6 0 0.184334 4.261334 0.158979 35 1 0 1.278820 4.325441 0.153811 36 1 0 -0.180014 4.743755 -0.749704 37 1 0 -0.156219 4.854888 1.015071 38 6 0 -1.795901 0.986362 -0.688794 39 1 0 -1.405281 0.322317 0.088051 40 7 0 6.615005 -3.562135 -0.541010 41 1 0 6.234160 -4.383651 -0.999899 42 1 0 7.308686 -3.172320 -1.171106 43 1 0 7.117530 -3.895141 0.275729 44 1 0 5.095758 -2.353183 -0.165535 45 1 0 -1.557428 0.513502 -1.649943 46 6 0 -3.328498 1.077480 -0.540670 47 1 0 -3.560808 1.552466 0.417071 48 1 0 -3.716598 1.742476 -1.323485 49 6 0 -4.027306 -0.256759 -0.632695 50 6 0 -4.002242 -0.915798 -1.982974 51 1 0 -2.990968 -1.238189 -2.255027 52 1 0 -4.654977 -1.785806 -2.048458 53 1 0 -4.323684 -0.205426 -2.751918 54 6 0 -4.630002 -0.766516 0.454002 55 1 0 -4.623265 -0.178439 1.369552 56 6 0 -5.346179 -2.065378 0.551631 57 1 0 -5.044499 -2.617001 1.442874 58 1 0 -5.205170 -2.703783 -0.317813 59 17 0 -7.135358 -1.827598 0.724609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3130626 0.0836418 0.0741208 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.7712381838 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000099 -0.000095 -0.000001 Rot= 1.000000 -0.000018 0.000002 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) = -1298.95156052 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 0.12463524D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87966237D-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 -0.001020916 0.001325173 -0.000518069 2 6 0.000559927 -0.000482831 0.000291636 3 6 0.000240222 -0.000163988 -0.000054427 4 6 -0.000140535 0.000069490 -0.000231958 5 6 -0.000334789 -0.000276026 -0.000231709 6 6 0.000242344 -0.000124969 -0.000033936 7 1 -0.000024493 0.000035445 -0.000018080 8 1 0.000007308 -0.000018168 0.000022710 9 1 0.000000007 -0.000017407 -0.000006664 10 1 0.000027841 0.000007745 0.000031312 11 1 0.000008787 0.000025550 0.000033580 12 1 -0.000009670 -0.000024218 0.000083168 13 6 -0.002825126 -0.004611331 -0.000778842 14 1 0.003264687 0.002568004 -0.000027476 15 1 -0.002401897 0.000631573 -0.001078303 16 1 0.000165596 0.002224333 0.001431567 17 6 -0.000443358 0.000740049 -0.000828291 18 1 0.000033521 -0.000074936 -0.000013894 19 1 -0.000010309 0.000088827 0.000057076 20 1 0.000045225 -0.000151453 0.000270380 21 6 0.000272765 0.000804509 -0.000142989 22 1 0.000975381 -0.000599960 0.000683222 23 1 -0.000197326 -0.000544325 -0.000864713 24 1 -0.000883339 0.000292743 0.000666342 25 6 0.000442075 -0.000502801 0.000302283 26 1 -0.000022436 0.000031236 -0.000005167 27 1 -0.000030671 0.000033400 -0.000025521 28 6 0.000395461 -0.000546951 0.000060693 29 1 -0.000031598 0.000032557 -0.000000002 30 1 -0.000023918 0.000038621 -0.000006209 31 6 0.000298650 -0.000244170 0.000147185 32 1 -0.000022029 0.000010602 -0.000015338 33 6 0.000404823 -0.000382357 0.000138841 34 6 0.000568532 -0.000440113 0.000273182 35 1 -0.000037184 0.000028072 -0.000016023 36 1 -0.000040175 0.000023900 -0.000016871 37 1 -0.000032793 0.000030818 -0.000015909 38 6 0.000174927 -0.000182444 0.000058122 39 1 -0.000010133 0.000016855 -0.000005370 40 7 0.000766309 -0.000275344 0.000483094 41 1 -0.000026771 0.000020521 -0.000013519 42 1 -0.000034312 0.000037014 -0.000042458 43 1 -0.000065834 0.000034601 -0.000046027 44 1 -0.000553297 0.000347422 -0.000033543 45 1 -0.000012145 0.000013481 -0.000004687 46 6 0.000183312 -0.000056495 0.000088588 47 1 -0.000016776 0.000003829 -0.000005228 48 1 -0.000020633 0.000003462 -0.000006394 49 6 0.000069066 0.000001034 0.000020158 50 6 0.000023977 0.000058552 -0.000009180 51 1 -0.000006628 -0.000001492 0.000003443 52 1 -0.000004032 -0.000000847 -0.000003036 53 1 -0.000002214 -0.000003760 -0.000006162 54 6 0.000059695 -0.000010993 0.000007920 55 1 -0.000009933 0.000001915 -0.000004680 56 6 0.000007067 0.000008164 -0.000042575 57 1 -0.000008388 0.000003839 -0.000000926 58 1 -0.000004504 -0.000001896 -0.000000529 59 17 0.000070661 0.000145936 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004611331 RMS 0.000654048 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 = 0.17802 NET REACTION COORDINATE UP TO THIS POINT = 4.72591 # 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 4.296991 -0.799689 0.898374 2 6 0 1.914043 0.555565 0.466206 3 6 0 2.512583 0.662235 -0.751623 4 6 0 2.556106 -0.517250 -1.675042 5 6 0 3.908333 -1.251935 -1.586460 6 6 0 4.113210 -1.770303 -0.170569 7 1 0 1.415873 -0.389649 0.685255 8 1 0 1.754296 -1.222374 -1.437806 9 1 0 2.404323 -0.186063 -2.707885 10 1 0 3.915344 -2.095955 -2.280609 11 1 0 4.728446 -0.595865 -1.892167 12 1 0 3.342731 -2.499078 0.096365 13 6 0 3.910331 -1.176031 2.280810 14 1 0 3.127559 -1.930534 2.319701 15 1 0 4.807818 -1.585936 2.766153 16 1 0 3.630103 -0.300290 2.877536 17 6 0 5.286929 0.297798 0.772315 18 1 0 5.059546 1.129664 1.441013 19 1 0 6.251380 -0.115195 1.106646 20 1 0 5.420460 0.660502 -0.244251 21 6 0 3.117389 1.930200 -1.274790 22 1 0 2.371653 2.454222 -1.881145 23 1 0 3.438566 2.617073 -0.492346 24 1 0 3.967056 1.729740 -1.932529 25 6 0 1.663898 1.647651 1.456154 26 1 0 1.912765 1.288023 2.463035 27 1 0 2.297623 2.516867 1.264745 28 6 0 0.173121 2.084110 1.488016 29 1 0 -0.445881 1.201812 1.669725 30 1 0 0.051275 2.729641 2.365867 31 6 0 -1.145829 2.335558 -0.646294 32 1 0 -1.441874 3.000333 -1.458523 33 6 0 -0.300763 2.838458 0.268491 34 6 0 0.187024 4.259140 0.160102 35 1 0 1.281364 4.324128 0.154613 36 1 0 -0.178009 4.741768 -0.748284 37 1 0 -0.154041 4.852564 1.016124 38 6 0 -1.794886 0.985391 -0.688437 39 1 0 -1.404683 0.320822 0.088136 40 7 0 6.619185 -3.563426 -0.539157 41 1 0 6.237615 -4.385267 -0.996765 42 1 0 7.311860 -3.174355 -1.170711 43 1 0 7.122531 -3.895531 0.277208 44 1 0 5.089755 -2.347393 -0.164586 45 1 0 -1.556961 0.512889 -1.649889 46 6 0 -3.327472 1.077192 -0.540238 47 1 0 -3.559848 1.552160 0.417496 48 1 0 -3.715472 1.742348 -1.323004 49 6 0 -4.026730 -0.256814 -0.632501 50 6 0 -4.002017 -0.915600 -1.982926 51 1 0 -2.991009 -1.238790 -2.254975 52 1 0 -4.655445 -1.785083 -2.048624 53 1 0 -4.322907 -0.204919 -2.751825 54 6 0 -4.629550 -0.766592 0.454114 55 1 0 -4.622895 -0.178599 1.369708 56 6 0 -5.345979 -2.065345 0.551549 57 1 0 -5.044352 -2.617152 1.442680 58 1 0 -5.205189 -2.703653 -0.318007 59 17 0 -7.135033 -1.827327 0.724804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3133512 0.0836753 0.0741565 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.3103091642 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000025 0.000060 0.000016 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) = -1298.95177077 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 0.12488671D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88396778D-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 -0.001392470 0.000778429 -0.000790409 2 6 0.000500561 -0.000429716 0.000237104 3 6 0.000253150 -0.000203379 0.000100448 4 6 -0.000174742 0.000059392 -0.000218301 5 6 -0.000325398 -0.000207254 -0.000200283 6 6 -0.001505644 0.001028949 -0.000047372 7 1 0.000030128 0.000019787 0.000001996 8 1 -0.000014436 -0.000000260 0.000001340 9 1 -0.000004381 0.000014988 -0.000005335 10 1 -0.000023763 -0.000015045 -0.000034135 11 1 0.000012413 0.000015101 -0.000013919 12 1 -0.000002923 0.000001361 -0.000023116 13 6 -0.001393976 0.004356132 0.000862247 14 1 -0.000749426 -0.000179252 0.000042194 15 1 0.000345884 -0.000567557 0.000013810 16 1 0.000416830 -0.002116702 -0.001189835 17 6 -0.000509439 0.000487049 -0.000196876 18 1 0.000009577 -0.000005702 -0.000083406 19 1 -0.000131955 0.000050116 -0.000025959 20 1 0.000036284 -0.000055057 0.000075053 21 6 0.000269184 -0.000682164 0.000555682 22 1 -0.000608519 0.000406088 -0.000417404 23 1 0.000098032 0.000277189 0.000411259 24 1 0.000437281 -0.000133682 -0.000348114 25 6 0.000392039 -0.000450571 0.000274866 26 1 0.000014960 -0.000010654 0.000004640 27 1 0.000027426 0.000004563 0.000000202 28 6 0.000365178 -0.000479471 0.000056844 29 1 0.000016976 -0.000010612 -0.000000539 30 1 0.000012598 -0.000006690 0.000009454 31 6 0.000283794 -0.000226581 0.000142062 32 1 0.000010228 -0.000002631 0.000003307 33 6 0.000400394 -0.000379016 0.000100771 34 6 0.000412721 -0.000367085 0.000206348 35 1 0.000011481 -0.000004041 0.000002971 36 1 0.000005426 -0.000003389 -0.000003769 37 1 0.000006688 -0.000008752 0.000006344 38 6 0.000143018 -0.000159783 0.000055270 39 1 0.000002865 -0.000004465 -0.000002003 40 7 0.000653824 -0.000222507 0.000360640 41 1 0.000000140 -0.000012306 0.000000701 42 1 0.000036048 0.000011186 -0.000022618 43 1 0.000042750 -0.000022881 0.000015615 44 1 0.001218156 -0.000692961 0.000037668 45 1 0.000003824 -0.000002266 0.000001548 46 6 0.000147369 -0.000045090 0.000067896 47 1 0.000007632 -0.000000385 0.000002708 48 1 0.000006622 0.000001168 0.000000993 49 6 0.000068216 -0.000002385 0.000016530 50 6 0.000013465 0.000047584 -0.000010801 51 1 0.000002822 -0.000001786 -0.000000175 52 1 0.000001741 0.000001788 0.000002256 53 1 0.000004172 0.000001347 0.000004184 54 6 0.000045233 -0.000013791 -0.000000943 55 1 0.000004331 0.000001407 0.000003824 56 6 0.000003075 0.000006214 -0.000045017 57 1 0.000005792 -0.000002225 0.000002378 58 1 0.000002822 0.000001729 0.000001571 59 17 0.000053922 0.000156524 -0.000002395 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356132 RMS 0.000493884 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 = 0.17851 NET REACTION COORDINATE UP TO THIS POINT = 4.90442 # 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 4.288957 -0.793223 0.894421 2 6 0 1.917590 0.552711 0.467834 3 6 0 2.514238 0.660832 -0.751222 4 6 0 2.554987 -0.517118 -1.676530 5 6 0 3.906521 -1.253451 -1.588359 6 6 0 4.110431 -1.768418 -0.171343 7 1 0 1.418875 -0.392325 0.685869 8 1 0 1.752232 -1.221354 -1.439816 9 1 0 2.403356 -0.183891 -2.708753 10 1 0 3.912121 -2.098183 -2.281750 11 1 0 4.726848 -0.598066 -1.895138 12 1 0 3.341894 -2.499065 0.095566 13 6 0 3.901325 -1.165570 2.278932 14 1 0 3.101544 -1.903494 2.314966 15 1 0 4.794499 -1.609723 2.752188 16 1 0 3.641886 -0.297045 2.882723 17 6 0 5.283024 0.301213 0.769620 18 1 0 5.052571 1.138270 1.430786 19 1 0 6.243492 -0.112089 1.114639 20 1 0 5.426612 0.657176 -0.248008 21 6 0 3.118780 1.929189 -1.273261 22 1 0 2.369977 2.456150 -1.876123 23 1 0 3.442368 2.614392 -0.489400 24 1 0 3.966862 1.729764 -1.934656 25 6 0 1.666844 1.644510 1.458018 26 1 0 1.915120 1.284851 2.464912 27 1 0 2.300586 2.513849 1.266968 28 6 0 0.175825 2.080709 1.488585 29 1 0 -0.443085 1.198234 1.669733 30 1 0 0.053609 2.725830 2.366699 31 6 0 -1.143819 2.333887 -0.645242 32 1 0 -1.439806 2.999387 -1.456885 33 6 0 -0.297903 2.835744 0.269369 34 6 0 0.189964 4.256487 0.161626 35 1 0 1.284315 4.321722 0.156170 36 1 0 -0.175159 4.739436 -0.746554 37 1 0 -0.151197 4.849460 1.017913 38 6 0 -1.793845 0.984203 -0.687987 39 1 0 -1.404048 0.318971 0.088252 40 7 0 6.622132 -3.563854 -0.536781 41 1 0 6.238967 -4.385594 -0.993347 42 1 0 7.313893 -3.175317 -1.169837 43 1 0 7.127146 -3.896006 0.278663 44 1 0 5.095709 -2.346716 -0.161898 45 1 0 -1.556264 0.511981 -1.649670 46 6 0 -3.326401 1.076862 -0.539741 47 1 0 -3.558474 1.551698 0.418132 48 1 0 -3.713971 1.742432 -1.322360 49 6 0 -4.026290 -0.256807 -0.632383 50 6 0 -4.001902 -0.915245 -1.982984 51 1 0 -2.991083 -1.239048 -2.255051 52 1 0 -4.655854 -1.784310 -2.048871 53 1 0 -4.322291 -0.204179 -2.751717 54 6 0 -4.629250 -0.766683 0.454107 55 1 0 -4.622306 -0.178959 1.369886 56 6 0 -5.345975 -2.065307 0.551256 57 1 0 -5.044301 -2.617346 1.442247 58 1 0 -5.205308 -2.703459 -0.318427 59 17 0 -7.134965 -1.826980 0.724723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3137054 0.0837067 0.0741962 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.8177730093 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000001 -0.000078 -0.000001 Rot= 1.000000 -0.000015 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) = -1298.95193740 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 0.12492486D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89383097D-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 -0.001174901 0.001349296 -0.000048010 2 6 0.000532700 -0.000384679 0.000203166 3 6 0.000206098 -0.000185866 0.000003368 4 6 -0.000141814 0.000043716 -0.000235721 5 6 -0.000331185 -0.000143349 -0.000249784 6 6 0.002042235 -0.001110832 0.000021132 7 1 -0.000004551 -0.000007062 -0.000002213 8 1 0.000000905 0.000005817 -0.000008762 9 1 0.000003626 -0.000004433 0.000024792 10 1 0.000000373 0.000003871 0.000042659 11 1 -0.000004513 -0.000022846 -0.000017719 12 1 -0.000065183 -0.000028719 0.000049023 13 6 0.000657694 -0.001570837 -0.001036424 14 1 -0.000339898 -0.000055448 0.000068908 15 1 -0.001887744 0.000935438 -0.000903495 16 1 0.000085978 0.001580489 0.001024785 17 6 -0.000449793 0.000547956 -0.000438609 18 1 -0.000035947 -0.000057830 -0.000073864 19 1 -0.000150612 0.000060879 0.000023097 20 1 0.000004622 -0.000048567 0.000051759 21 6 0.000042864 0.000020894 0.000142196 22 1 0.000114461 -0.000102985 0.000073647 23 1 0.000038575 -0.000004592 0.000049851 24 1 -0.000022419 -0.000023683 -0.000016057 25 6 0.000442492 -0.000414571 0.000249393 26 1 -0.000013625 -0.000007096 -0.000002573 27 1 0.000003779 -0.000010754 0.000015083 28 6 0.000404581 -0.000475604 0.000080286 29 1 0.000010047 -0.000007598 -0.000007130 30 1 -0.000004502 -0.000012141 0.000006066 31 6 0.000296928 -0.000248764 0.000145578 32 1 0.000002717 -0.000000749 -0.000000832 33 6 0.000408361 -0.000379009 0.000113694 34 6 0.000439427 -0.000382512 0.000205695 35 1 -0.000004758 -0.000017085 0.000006249 36 1 0.000007803 0.000005021 0.000002182 37 1 0.000006386 -0.000002593 0.000006486 38 6 0.000162026 -0.000177490 0.000062166 39 1 -0.000003106 0.000001613 -0.000002623 40 7 0.000668322 -0.000154571 0.000404941 41 1 0.000009897 0.000031572 0.000020711 42 1 -0.000054113 -0.000001922 0.000017164 43 1 -0.000037886 0.000017844 -0.000026731 44 1 -0.002247793 0.001281368 -0.000088990 45 1 0.000000531 -0.000000532 0.000000847 46 6 0.000165776 -0.000048529 0.000066636 47 1 0.000001864 -0.000002758 0.000001455 48 1 0.000000763 0.000002833 0.000002982 49 6 0.000070785 -0.000000076 0.000018785 50 6 0.000028396 0.000043781 -0.000001687 51 1 -0.000002234 0.000001696 -0.000000006 52 1 -0.000003667 0.000001286 -0.000003883 53 1 -0.000000354 0.000003239 -0.000002386 54 6 0.000052167 -0.000005742 0.000006155 55 1 0.000000788 -0.000003478 -0.000001963 56 6 0.000006980 0.000010609 -0.000028395 57 1 -0.000004503 0.000000322 -0.000004663 58 1 -0.000003220 0.000001119 -0.000003812 59 17 0.000067375 0.000154643 -0.000004602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247793 RMS 0.000427358 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 = 0.18459 NET REACTION COORDINATE UP TO THIS POINT = 5.08901 # 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 4.281994 -0.786929 0.893237 2 6 0 1.920496 0.550733 0.469098 3 6 0 2.515549 0.659936 -0.751242 4 6 0 2.554084 -0.516817 -1.677711 5 6 0 3.904397 -1.254048 -1.589246 6 6 0 4.110074 -1.768136 -0.171576 7 1 0 1.420810 -0.393984 0.686024 8 1 0 1.750398 -1.220159 -1.441540 9 1 0 2.402637 -0.181965 -2.709348 10 1 0 3.909152 -2.100063 -2.281045 11 1 0 4.725509 -0.600380 -1.897766 12 1 0 3.339086 -2.496595 0.096049 13 6 0 3.894980 -1.161569 2.275217 14 1 0 3.063407 -1.873696 2.316871 15 1 0 4.772423 -1.626083 2.735304 16 1 0 3.674142 -0.280271 2.892247 17 6 0 5.279658 0.304052 0.768282 18 1 0 5.045941 1.146561 1.421192 19 1 0 6.235846 -0.109017 1.124051 20 1 0 5.431763 0.651701 -0.250622 21 6 0 3.119599 1.928850 -1.272142 22 1 0 2.366739 2.459849 -1.867784 23 1 0 3.450342 2.609958 -0.486350 24 1 0 3.962889 1.729238 -1.941037 25 6 0 1.669180 1.642439 1.459284 26 1 0 1.916433 1.282199 2.466161 27 1 0 2.303144 2.511766 1.268984 28 6 0 0.177856 2.078297 1.488793 29 1 0 -0.440571 1.195319 1.669186 30 1 0 0.055171 2.722616 2.367406 31 6 0 -1.142332 2.332601 -0.644617 32 1 0 -1.438273 2.998599 -1.455834 33 6 0 -0.295854 2.833849 0.269826 34 6 0 0.192109 4.254588 0.162579 35 1 0 1.286492 4.319556 0.157374 36 1 0 -0.172823 4.737975 -0.745400 37 1 0 -0.148941 4.847115 1.019215 38 6 0 -1.793053 0.983281 -0.687745 39 1 0 -1.403639 0.317539 0.088264 40 7 0 6.625885 -3.565118 -0.535344 41 1 0 6.242309 -4.386875 -0.991083 42 1 0 7.316659 -3.177029 -1.169422 43 1 0 7.132123 -3.897252 0.279127 44 1 0 5.081611 -2.337668 -0.162000 45 1 0 -1.555760 0.511232 -1.649585 46 6 0 -3.325584 1.076582 -0.539428 47 1 0 -3.557350 1.551216 0.418621 48 1 0 -3.712879 1.742545 -1.321828 49 6 0 -4.025917 -0.256866 -0.632299 50 6 0 -4.001765 -0.915083 -1.983011 51 1 0 -2.991110 -1.239315 -2.255141 52 1 0 -4.656158 -1.783789 -2.049119 53 1 0 -4.321800 -0.203705 -2.751619 54 6 0 -4.628971 -0.766753 0.454136 55 1 0 -4.621817 -0.179235 1.370038 56 6 0 -5.345932 -2.065285 0.551104 57 1 0 -5.044248 -2.617575 1.441919 58 1 0 -5.205441 -2.703256 -0.318749 59 17 0 -7.134818 -1.826765 0.724759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3139462 0.0837316 0.0742243 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.2691597183 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000142 0.000103 0.000024 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) = -1298.95198361 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 0.12566762D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89334296D-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 -0.001191555 0.000882913 -0.001339591 2 6 0.000605000 -0.000424176 0.000313692 3 6 0.000254552 -0.000162110 0.000021321 4 6 -0.000233791 0.000029690 -0.000228884 5 6 -0.000291227 -0.000326737 -0.000259082 6 6 -0.004284463 0.002436970 -0.000236676 7 1 -0.000019766 0.000000965 -0.000009303 8 1 0.000004222 0.000005408 0.000001785 9 1 0.000011090 0.000002393 -0.000017422 10 1 -0.000020590 0.000015628 -0.000014389 11 1 -0.000014507 -0.000003218 0.000016739 12 1 0.000113001 0.000077577 -0.000049080 13 6 -0.008495760 0.004921628 0.001346891 14 1 0.003624540 0.002570881 -0.000119802 15 1 0.002834976 -0.002699332 0.001342180 16 1 0.000367239 -0.003293544 -0.002162210 17 6 -0.000737121 0.000547530 -0.000199393 18 1 -0.000008634 0.000002060 -0.000040629 19 1 0.000106322 -0.000042425 0.000086426 20 1 0.000063665 0.000020043 -0.000158748 21 6 0.000343638 0.000287978 0.000043888 22 1 0.000496078 -0.000278780 0.000366812 23 1 -0.000133821 -0.000310518 -0.000515492 24 1 -0.000479653 0.000179109 0.000400398 25 6 0.000509525 -0.000496803 0.000290491 26 1 0.000004509 -0.000008066 -0.000014368 27 1 -0.000008123 0.000003825 -0.000001011 28 6 0.000432774 -0.000534670 0.000047949 29 1 -0.000011138 0.000014348 -0.000008290 30 1 -0.000011993 0.000006516 -0.000005547 31 6 0.000306133 -0.000262876 0.000143511 32 1 -0.000010527 0.000004489 -0.000013597 33 6 0.000417937 -0.000392555 0.000145933 34 6 0.000496223 -0.000419682 0.000258527 35 1 -0.000008530 0.000004301 -0.000003762 36 1 -0.000003795 0.000014024 -0.000006920 37 1 -0.000001485 0.000011361 -0.000007690 38 6 0.000167508 -0.000196510 0.000057505 39 1 -0.000001386 0.000004479 0.000002091 40 7 0.000676257 -0.000138867 0.000402641 41 1 0.000002971 -0.000115757 -0.000050288 42 1 0.000101973 -0.000014193 -0.000064365 43 1 0.000062723 -0.000041241 0.000036153 44 1 0.003580767 -0.002047855 0.000155240 45 1 -0.000002885 0.000000929 -0.000002604 46 6 0.000177702 -0.000055443 0.000087597 47 1 -0.000003686 0.000000477 -0.000002459 48 1 -0.000005607 0.000000623 -0.000002372 49 6 0.000072902 0.000000895 0.000021057 50 6 0.000017961 0.000065472 -0.000012635 51 1 0.000003442 -0.000004573 0.000000000 52 1 -0.000002465 -0.000002858 -0.000000616 53 1 0.000001344 -0.000001658 0.000000325 54 6 0.000056910 -0.000014987 0.000005681 55 1 -0.000001269 0.000003642 0.000000526 56 6 0.000004102 0.000008686 -0.000051323 57 1 0.000002589 -0.000001419 0.000002998 58 1 0.000000283 0.000002016 0.000002363 59 17 0.000062921 0.000163999 -0.000002172 ------------------------------------------------------------------- Cartesian Forces: Max 0.008495760 RMS 0.001069862 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 = 0.18216 NET REACTION COORDINATE UP TO THIS POINT = 5.27117 # 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 4.277073 -0.782008 0.890011 2 6 0 1.922886 0.548855 0.470102 3 6 0 2.516508 0.659163 -0.751061 4 6 0 2.553363 -0.516526 -1.678876 5 6 0 3.903201 -1.255324 -1.590608 6 6 0 4.106303 -1.765615 -0.171807 7 1 0 1.422633 -0.395807 0.686083 8 1 0 1.748679 -1.219057 -1.443767 9 1 0 2.402527 -0.179939 -2.710122 10 1 0 3.905849 -2.102465 -2.281069 11 1 0 4.724608 -0.602898 -1.900647 12 1 0 3.336249 -2.494419 0.096231 13 6 0 3.884937 -1.152291 2.275111 14 1 0 3.056461 -1.849178 2.308404 15 1 0 4.765638 -1.668854 2.722357 16 1 0 3.684764 -0.281224 2.898954 17 6 0 5.277421 0.306415 0.766042 18 1 0 5.037666 1.154958 1.409541 19 1 0 6.229320 -0.105352 1.136140 20 1 0 5.440693 0.645812 -0.255108 21 6 0 3.120539 1.928301 -1.270882 22 1 0 2.367209 2.461359 -1.861566 23 1 0 3.456116 2.606604 -0.485784 24 1 0 3.959944 1.728936 -1.942812 25 6 0 1.671308 1.640253 1.460554 26 1 0 1.917650 1.279002 2.467257 27 1 0 2.305999 2.509271 1.271337 28 6 0 0.179795 2.075960 1.489024 29 1 0 -0.438106 1.192372 1.668416 30 1 0 0.056572 2.719221 2.368283 31 6 0 -1.140916 2.331449 -0.643963 32 1 0 -1.436664 2.997787 -1.454917 33 6 0 -0.294004 2.832130 0.270434 34 6 0 0.194411 4.252734 0.163668 35 1 0 1.288920 4.316861 0.158733 36 1 0 -0.169971 4.736641 -0.744178 37 1 0 -0.146105 4.844869 1.020727 38 6 0 -1.792213 0.982384 -0.687443 39 1 0 -1.403131 0.316152 0.088378 40 7 0 6.628474 -3.565897 -0.534045 41 1 0 6.246210 -4.389317 -0.988464 42 1 0 7.319856 -3.179553 -1.169153 43 1 0 7.136609 -3.897644 0.279867 44 1 0 5.088997 -2.339854 -0.159252 45 1 0 -1.555108 0.510369 -1.649367 46 6 0 -3.324710 1.076272 -0.539051 47 1 0 -3.556129 1.550705 0.419171 48 1 0 -3.711671 1.742609 -1.321272 49 6 0 -4.025488 -0.256933 -0.632183 50 6 0 -4.001571 -0.914902 -1.983032 51 1 0 -2.991091 -1.239736 -2.255165 52 1 0 -4.656503 -1.783190 -2.049400 53 1 0 -4.321088 -0.203167 -2.751522 54 6 0 -4.628594 -0.766887 0.454196 55 1 0 -4.621171 -0.179569 1.370227 56 6 0 -5.345762 -2.065327 0.550945 57 1 0 -5.044025 -2.617906 1.441569 58 1 0 -5.205455 -2.703067 -0.319103 59 17 0 -7.134596 -1.826638 0.724812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141751 0.0837565 0.0742540 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.6026808357 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000147 -0.000231 -0.000020 Rot= 1.000000 -0.000029 -0.000002 0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95209212 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 0.12293613D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90275149D-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 -0.001590079 0.001391707 0.000578205 2 6 0.000564235 -0.000421486 0.000096260 3 6 0.000168559 -0.000194738 0.000144579 4 6 -0.000187977 0.000147343 -0.000423578 5 6 -0.000634093 -0.000228393 -0.000298856 6 6 0.001405705 -0.000864110 0.000010529 7 1 -0.000003552 0.000047099 0.000007953 8 1 0.000028163 -0.000010124 0.000019753 9 1 0.000003816 -0.000033322 0.000028079 10 1 0.000041213 0.000018604 0.000036849 11 1 0.000021930 0.000004056 0.000043895 12 1 0.000003164 -0.000093054 -0.000015986 13 6 0.008377090 -0.001914194 0.000324317 14 1 -0.003839452 -0.002086993 0.000351927 15 1 -0.006312159 0.004626756 -0.002904340 16 1 0.000407163 0.000340243 0.000833634 17 6 -0.000339796 0.000880185 -0.000775582 18 1 0.000079991 -0.000197947 -0.000156412 19 1 -0.000211150 0.000204326 -0.000040102 20 1 -0.000011467 -0.000189716 0.000542584 21 6 0.000366927 -0.000194068 0.000411736 22 1 -0.000122444 0.000150691 -0.000086137 23 1 -0.000060325 -0.000016043 -0.000061113 24 1 0.000096512 0.000014601 -0.000070235 25 6 0.000514944 -0.000564992 0.000366455 26 1 -0.000039829 0.000064843 -0.000028258 27 1 -0.000038151 0.000035888 -0.000023021 28 6 0.000479751 -0.000609113 0.000063164 29 1 -0.000029076 0.000050428 -0.000005341 30 1 -0.000042579 0.000051884 -0.000006036 31 6 0.000337528 -0.000290702 0.000170213 32 1 -0.000029262 0.000022958 -0.000027677 33 6 0.000437484 -0.000426293 0.000159173 34 6 0.000627072 -0.000496515 0.000298068 35 1 -0.000048683 0.000025708 -0.000018315 36 1 -0.000036288 0.000037490 -0.000020075 37 1 -0.000034266 0.000046249 -0.000011585 38 6 0.000192092 -0.000227100 0.000070237 39 1 -0.000005366 0.000033400 -0.000008620 40 7 0.001031957 -0.000346020 0.000410283 41 1 -0.000083851 0.000070352 -0.000002479 42 1 -0.000181480 0.000039836 0.000054438 43 1 -0.000151259 0.000117325 -0.000038026 44 1 -0.001527519 0.000792093 -0.000044983 45 1 -0.000009386 0.000019211 -0.000002431 46 6 0.000204174 -0.000067183 0.000091228 47 1 -0.000016318 0.000007301 -0.000003121 48 1 -0.000022405 0.000002955 -0.000004453 49 6 0.000076043 0.000001748 0.000017737 50 6 0.000019680 0.000063382 -0.000016379 51 1 -0.000004388 0.000001128 0.000007109 52 1 -0.000001415 0.000000803 0.000001476 53 1 0.000000999 -0.000002088 -0.000001277 54 6 0.000062285 -0.000014680 0.000006438 55 1 -0.000005624 0.000001832 -0.000001101 56 6 0.000004956 0.000010134 -0.000056274 57 1 -0.000000461 0.000001638 0.000001981 58 1 0.000002112 -0.000001860 0.000002244 59 17 0.000064554 0.000166536 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.008377090 RMS 0.001015263 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 = 0.17189 NET REACTION COORDINATE UP TO THIS POINT = 5.44306 # 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 4.272436 -0.778170 0.888878 2 6 0 1.924684 0.547668 0.470745 3 6 0 2.517094 0.658840 -0.750943 4 6 0 2.552544 -0.515839 -1.680097 5 6 0 3.901351 -1.256341 -1.591359 6 6 0 4.105915 -1.764847 -0.171806 7 1 0 1.425208 -0.397416 0.686414 8 1 0 1.746352 -1.217276 -1.446731 9 1 0 2.402652 -0.177193 -2.710861 10 1 0 3.901283 -2.105089 -2.280215 11 1 0 4.723351 -0.606111 -1.904399 12 1 0 3.336015 -2.494223 0.095803 13 6 0 3.883135 -1.151461 2.271329 14 1 0 3.015229 -1.821989 2.307773 15 1 0 4.733897 -1.670942 2.710468 16 1 0 3.707914 -0.278414 2.902727 17 6 0 5.275055 0.309139 0.764397 18 1 0 5.021817 1.169198 1.388877 19 1 0 6.220314 -0.095445 1.158801 20 1 0 5.455443 0.633274 -0.260159 21 6 0 3.121438 1.928096 -1.269811 22 1 0 2.366479 2.465511 -1.854164 23 1 0 3.462526 2.602854 -0.484494 24 1 0 3.957158 1.729325 -1.945752 25 6 0 1.672914 1.638596 1.461734 26 1 0 1.918272 1.275672 2.468178 27 1 0 2.309082 2.506890 1.274233 28 6 0 0.181214 2.074117 1.489097 29 1 0 -0.435428 1.189297 1.667084 30 1 0 0.057299 2.715663 2.369412 31 6 0 -1.139979 2.330575 -0.643525 32 1 0 -1.435187 2.997173 -1.454338 33 6 0 -0.292754 2.830848 0.270826 34 6 0 0.196417 4.251172 0.164501 35 1 0 1.291204 4.313438 0.160065 36 1 0 -0.166832 4.735817 -0.743184 37 1 0 -0.142758 4.842726 1.022426 38 6 0 -1.791711 0.981689 -0.687266 39 1 0 -1.402752 0.315035 0.088352 40 7 0 6.630929 -3.566036 -0.532139 41 1 0 6.249679 -4.391771 -0.983308 42 1 0 7.321744 -3.181160 -1.168697 43 1 0 7.140485 -3.894461 0.282409 44 1 0 5.091253 -2.338141 -0.155897 45 1 0 -1.554563 0.509593 -1.649162 46 6 0 -3.324167 1.076063 -0.538774 47 1 0 -3.554939 1.550202 0.419755 48 1 0 -3.710687 1.742882 -1.320711 49 6 0 -4.025380 -0.256911 -0.632098 50 6 0 -4.001610 -0.914742 -1.983020 51 1 0 -2.991360 -1.240648 -2.254795 52 1 0 -4.657517 -1.782239 -2.049817 53 1 0 -4.319910 -0.202425 -2.751485 54 6 0 -4.628501 -0.766880 0.454274 55 1 0 -4.620522 -0.179869 1.370497 56 6 0 -5.345817 -2.065259 0.550874 57 1 0 -5.043899 -2.618173 1.441233 58 1 0 -5.205614 -2.702735 -0.319405 59 17 0 -7.134635 -1.826487 0.724927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3143850 0.0837728 0.0742728 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.9513853605 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000157 0.000092 0.000035 Rot= 1.000000 0.000018 0.000012 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) = -1298.95218221 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 0.12360107D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90593128D-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 -0.000742135 0.001131539 -0.001483181 2 6 0.000605771 -0.000482413 0.000295571 3 6 0.000296219 -0.000225017 -0.000120881 4 6 -0.000263118 0.000213856 -0.000296151 5 6 -0.000377384 -0.000645734 -0.000410605 6 6 0.001568871 -0.000845870 -0.000235061 7 1 -0.000098334 0.000084418 -0.000017653 8 1 0.000075346 -0.000008893 0.000073002 9 1 0.000070200 -0.000100793 0.000055175 10 1 0.000096921 0.000141005 0.000091935 11 1 0.000009963 0.000050029 0.000075293 12 1 0.000168266 -0.000089642 0.000097350 13 6 -0.011863626 0.002682265 -0.001853855 14 1 0.004704195 0.002565858 -0.000054375 15 1 0.005293462 -0.004260909 0.002505977 16 1 -0.000006887 0.000251539 -0.000110635 17 6 -0.000623334 0.001381470 -0.001077052 18 1 0.000339217 -0.000776312 -0.000330393 19 1 -0.000245184 0.000369114 -0.000037286 20 1 -0.000175752 -0.000549561 0.001295471 21 6 0.000265972 -0.000185785 0.000541426 22 1 -0.000188285 0.000127169 -0.000192292 23 1 -0.000012341 0.000133619 0.000176983 24 1 0.000228962 -0.000077525 -0.000277513 25 6 0.000655208 -0.000758563 0.000428137 26 1 -0.000086195 0.000109757 -0.000083338 27 1 -0.000121369 0.000116670 -0.000077327 28 6 0.000543859 -0.000769777 0.000066844 29 1 -0.000091349 0.000136183 -0.000001804 30 1 -0.000095703 0.000134385 -0.000021754 31 6 0.000396148 -0.000333905 0.000211146 32 1 -0.000080249 0.000051310 -0.000068406 33 6 0.000459508 -0.000470124 0.000229175 34 6 0.000925567 -0.000666764 0.000451965 35 1 -0.000134989 0.000082108 -0.000059712 36 1 -0.000118958 0.000104159 -0.000067096 37 1 -0.000107735 0.000111617 -0.000056615 38 6 0.000253141 -0.000277694 0.000073101 39 1 -0.000030550 0.000076626 -0.000014008 40 7 0.001111385 -0.000422889 0.000592600 41 1 -0.000089267 0.000130421 -0.000015533 42 1 -0.000207502 0.000071861 -0.000028194 43 1 -0.000242907 0.000147676 -0.000082978 44 1 -0.002404474 0.001313674 -0.000225420 45 1 -0.000034893 0.000047564 -0.000015852 46 6 0.000275162 -0.000096266 0.000144188 47 1 -0.000051937 0.000016064 -0.000020969 48 1 -0.000066757 0.000012968 -0.000020205 49 6 0.000080268 0.000006682 0.000024627 50 6 0.000027715 0.000101343 -0.000026996 51 1 -0.000013252 -0.000001388 0.000014980 52 1 -0.000006718 -0.000005784 -0.000001622 53 1 -0.000005451 -0.000017431 -0.000006234 54 6 0.000086673 -0.000022416 0.000015776 55 1 -0.000024638 0.000010471 -0.000007096 56 6 0.000007171 0.000003088 -0.000089790 57 1 -0.000013361 0.000010887 0.000008412 58 1 -0.000006390 -0.000000565 0.000010593 59 17 0.000085853 0.000164624 0.000008155 ------------------------------------------------------------------- Cartesian Forces: Max 0.011863626 RMS 0.001219864 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 = 0.17050 NET REACTION COORDINATE UP TO THIS POINT = 5.61356 # 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 4.267676 -0.772710 0.887033 2 6 0 1.927108 0.545970 0.471657 3 6 0 2.518520 0.658019 -0.751237 4 6 0 2.551848 -0.515723 -1.681134 5 6 0 3.899711 -1.257359 -1.592562 6 6 0 4.105615 -1.765188 -0.172635 7 1 0 1.424789 -0.397919 0.685655 8 1 0 1.745399 -1.216509 -1.447311 9 1 0 2.402652 -0.176860 -2.711683 10 1 0 3.900367 -2.106216 -2.280526 11 1 0 4.722211 -0.607566 -1.905132 12 1 0 3.335217 -2.493429 0.096868 13 6 0 3.873389 -1.144539 2.270320 14 1 0 3.006352 -1.798972 2.303311 15 1 0 4.726925 -1.710558 2.695907 16 1 0 3.726298 -0.274533 2.916904 17 6 0 5.272354 0.311605 0.763105 18 1 0 5.011526 1.175085 1.377431 19 1 0 6.213215 -0.085385 1.174647 20 1 0 5.463206 0.625522 -0.260424 21 6 0 3.122675 1.927920 -1.268873 22 1 0 2.363463 2.470243 -1.846071 23 1 0 3.469526 2.599088 -0.482046 24 1 0 3.953833 1.729957 -1.952820 25 6 0 1.674881 1.636639 1.462766 26 1 0 1.919609 1.274979 2.469378 27 1 0 2.308968 2.506310 1.274498 28 6 0 0.182859 2.071863 1.489330 29 1 0 -0.435237 1.188218 1.667251 30 1 0 0.058039 2.714501 2.368876 31 6 0 -1.138628 2.329582 -0.642961 32 1 0 -1.434854 2.996809 -1.453164 33 6 0 -0.290719 2.829100 0.271271 34 6 0 0.198494 4.249545 0.165419 35 1 0 1.292888 4.313284 0.160064 36 1 0 -0.166005 4.734603 -0.741919 37 1 0 -0.141638 4.841714 1.022675 38 6 0 -1.790961 0.981004 -0.687043 39 1 0 -1.402305 0.314253 0.088451 40 7 0 6.633945 -3.567326 -0.531436 41 1 0 6.252576 -4.394022 -0.980148 42 1 0 7.322168 -3.181814 -1.169718 43 1 0 7.143111 -3.891493 0.284397 44 1 0 5.075745 -2.329463 -0.159064 45 1 0 -1.554516 0.509470 -1.649347 46 6 0 -3.323412 1.075812 -0.538370 47 1 0 -3.554589 1.550025 0.420028 48 1 0 -3.710306 1.742650 -1.320241 49 6 0 -4.024956 -0.256982 -0.631930 50 6 0 -4.001490 -0.914563 -1.982989 51 1 0 -2.991529 -1.241589 -2.254397 52 1 0 -4.658273 -1.781420 -2.049989 53 1 0 -4.318947 -0.202009 -2.751560 54 6 0 -4.628145 -0.767020 0.454360 55 1 0 -4.620429 -0.180022 1.370597 56 6 0 -5.345695 -2.065302 0.550750 57 1 0 -5.043875 -2.618223 1.441136 58 1 0 -5.205626 -2.702788 -0.319511 59 17 0 -7.134393 -1.826339 0.725046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3145451 0.0837947 0.0742977 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.2396623052 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000068 -0.000014 0.000030 Rot= 1.000000 -0.000015 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) = -1298.95235668 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 0.12173178D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90498036D-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 -0.001521683 0.000936550 -0.000328071 2 6 0.000625962 -0.000461014 0.000150945 3 6 0.000332579 -0.000113740 0.000061898 4 6 -0.000126401 -0.000011739 -0.000362097 5 6 -0.000618254 -0.000209460 -0.000103503 6 6 -0.004753513 0.002867970 0.000097612 7 1 0.000005650 0.000018569 -0.000021982 8 1 -0.000019922 -0.000034228 0.000032746 9 1 -0.000052930 0.000017386 -0.000033795 10 1 0.000015129 -0.000076432 -0.000098051 11 1 0.000040747 0.000064284 0.000020422 12 1 -0.000035299 -0.000002314 -0.000052073 13 6 0.003297590 0.000628554 0.001637658 14 1 -0.001639522 -0.000785067 0.000304795 15 1 -0.003617478 0.002831035 -0.001835557 16 1 0.000466608 -0.001562749 -0.001103013 17 6 -0.000729035 0.000817109 0.000006814 18 1 0.000101890 0.000151402 0.000002095 19 1 -0.000201324 -0.000057441 -0.000181331 20 1 0.000133503 -0.000035920 -0.000021690 21 6 0.000269842 0.000251959 -0.000112610 22 1 0.000484496 -0.000391665 0.000302481 23 1 -0.000025151 -0.000134338 -0.000226290 24 1 -0.000435661 0.000136692 0.000404516 25 6 0.000437852 -0.000466014 0.000270491 26 1 0.000040312 -0.000007048 0.000039383 27 1 0.000010577 0.000012529 -0.000028059 28 6 0.000409262 -0.000549513 0.000035638 29 1 -0.000009427 -0.000021118 0.000028337 30 1 0.000040698 0.000003768 0.000000678 31 6 0.000321153 -0.000230369 0.000148379 32 1 0.000015441 -0.000014411 0.000032497 33 6 0.000481276 -0.000429242 0.000092878 34 6 0.000470329 -0.000393492 0.000209265 35 1 0.000036186 0.000028067 0.000002960 36 1 -0.000008148 -0.000036713 0.000015935 37 1 -0.000005925 -0.000019499 0.000003947 38 6 0.000159917 -0.000155767 0.000051537 39 1 0.000007531 -0.000022300 0.000003516 40 7 0.000583837 -0.000187986 0.000473670 41 1 0.000032966 -0.000055751 -0.000019773 42 1 0.000140752 -0.000004296 -0.000086832 43 1 0.000096669 -0.000062981 -0.000007401 44 1 0.004320500 -0.002405187 0.000132539 45 1 0.000003781 -0.000002216 0.000001832 46 6 0.000163888 -0.000043795 0.000087746 47 1 0.000003687 0.000000686 0.000001669 48 1 0.000011430 -0.000006619 -0.000000535 49 6 0.000083787 0.000001262 0.000026232 50 6 0.000015207 0.000050478 -0.000003213 51 1 0.000001618 -0.000001510 -0.000007081 52 1 0.000006022 0.000006417 0.000000727 53 1 0.000003434 0.000001239 0.000001208 54 6 0.000052983 -0.000016780 0.000002170 55 1 -0.000002157 0.000001158 -0.000001417 56 6 0.000004696 0.000010605 -0.000046017 57 1 0.000001230 -0.000001162 0.000000157 58 1 0.000002815 -0.000004450 -0.000003983 59 17 0.000067999 0.000176607 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004753513 RMS 0.000791347 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 = 0.16829 NET REACTION COORDINATE UP TO THIS POINT = 5.78185 # 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 4.261245 -0.768783 0.883607 2 6 0 1.930219 0.543609 0.472443 3 6 0 2.520028 0.657093 -0.751127 4 6 0 2.550606 -0.515596 -1.682943 5 6 0 3.897599 -1.258530 -1.593990 6 6 0 4.100230 -1.761943 -0.172939 7 1 0 1.426100 -0.399706 0.684767 8 1 0 1.743534 -1.215476 -1.448394 9 1 0 2.400682 -0.175794 -2.713066 10 1 0 3.898721 -2.107826 -2.281601 11 1 0 4.720237 -0.608598 -1.905857 12 1 0 3.333985 -2.494155 0.096573 13 6 0 3.866817 -1.138533 2.267714 14 1 0 2.979297 -1.771639 2.306283 15 1 0 4.703666 -1.719775 2.681045 16 1 0 3.743007 -0.268990 2.915495 17 6 0 5.267903 0.315236 0.761836 18 1 0 5.000993 1.185042 1.364733 19 1 0 6.203598 -0.077426 1.187519 20 1 0 5.470663 0.619478 -0.262178 21 6 0 3.124238 1.927448 -1.267308 22 1 0 2.363889 2.472072 -1.838099 23 1 0 3.477419 2.594843 -0.480363 24 1 0 3.950557 1.730251 -1.955750 25 6 0 1.677666 1.633938 1.464029 26 1 0 1.923177 1.273287 2.470782 27 1 0 2.310526 2.504266 1.274719 28 6 0 0.185492 2.068781 1.489844 29 1 0 -0.433240 1.185621 1.668252 30 1 0 0.060978 2.711994 2.368966 31 6 0 -1.136632 2.328071 -0.641972 32 1 0 -1.433269 2.996116 -1.451256 33 6 0 -0.287714 2.826503 0.271942 34 6 0 0.201242 4.247168 0.166611 35 1 0 1.295619 4.312389 0.160757 36 1 0 -0.164318 4.731930 -0.740357 37 1 0 -0.139443 4.838793 1.023995 38 6 0 -1.789857 0.979946 -0.686666 39 1 0 -1.401414 0.312396 0.088330 40 7 0 6.636225 -3.567223 -0.529243 41 1 0 6.255465 -4.396225 -0.974671 42 1 0 7.323061 -3.182888 -1.170327 43 1 0 7.147908 -3.888062 0.286670 44 1 0 5.088392 -2.332220 -0.156467 45 1 0 -1.553915 0.508887 -1.649347 46 6 0 -3.322286 1.075466 -0.537881 47 1 0 -3.553386 1.549640 0.420554 48 1 0 -3.708864 1.742472 -1.319729 49 6 0 -4.024337 -0.257037 -0.631773 50 6 0 -4.001214 -0.914328 -1.982995 51 1 0 -2.991613 -1.242714 -2.254174 52 1 0 -4.659142 -1.780284 -2.050322 53 1 0 -4.317487 -0.201228 -2.751543 54 6 0 -4.627709 -0.767163 0.454372 55 1 0 -4.620012 -0.180325 1.370710 56 6 0 -5.345499 -2.065330 0.550520 57 1 0 -5.043721 -2.618393 1.440838 58 1 0 -5.205558 -2.702782 -0.319803 59 17 0 -7.134135 -1.826072 0.725048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3148749 0.0838307 0.0743387 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.7965631872 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000022 0.000047 0.000022 Rot= 1.000000 0.000012 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) = -1298.95254464 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 0.11972079D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91850793D-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 -0.001654570 0.001416609 -0.000140410 2 6 0.000404564 -0.000370228 0.000061100 3 6 0.000130711 -0.000170896 -0.000081296 4 6 -0.000332029 0.000163819 -0.000191507 5 6 -0.000450702 -0.000119765 -0.000231515 6 6 0.003433661 -0.002026841 -0.000203294 7 1 0.000076401 0.000027826 0.000013254 8 1 -0.000022306 -0.000016955 -0.000027768 9 1 -0.000001365 0.000031548 -0.000006740 10 1 -0.000024591 -0.000024301 0.000015641 11 1 0.000057161 0.000044787 -0.000042272 12 1 -0.000152606 -0.000012935 0.000068008 13 6 -0.002725720 0.001215025 -0.000757414 14 1 0.000850424 0.000402192 -0.000099057 15 1 0.000494261 -0.000382137 0.000533164 16 1 0.000223479 -0.000227948 -0.000090217 17 6 -0.000843384 0.000562605 -0.000259650 18 1 -0.000055997 -0.000023193 -0.000009391 19 1 0.000051234 -0.000149778 -0.000009004 20 1 0.000098942 0.000053567 -0.000151462 21 6 0.000496975 -0.000188619 0.000437199 22 1 -0.000138198 0.000138943 -0.000111393 23 1 -0.000088141 -0.000024733 -0.000103364 24 1 0.000058771 -0.000019123 0.000025607 25 6 0.000452161 -0.000428232 0.000154455 26 1 -0.000001492 -0.000034972 -0.000002603 27 1 0.000073579 -0.000000635 0.000007188 28 6 0.000447396 -0.000499007 0.000096409 29 1 0.000044419 -0.000021607 -0.000010136 30 1 0.000005826 -0.000005687 0.000053748 31 6 0.000322293 -0.000263711 0.000187141 32 1 0.000018786 0.000004081 -0.000019319 33 6 0.000467016 -0.000436811 0.000107302 34 6 0.000440756 -0.000410973 0.000207454 35 1 -0.000021523 -0.000044168 0.000018915 36 1 0.000008795 0.000025839 -0.000034399 37 1 0.000015272 -0.000008235 0.000027894 38 6 0.000172574 -0.000186880 0.000066383 39 1 -0.000006339 0.000005916 -0.000012855 40 7 0.000689892 -0.000120685 0.000423214 41 1 0.000001069 0.000095958 0.000064454 42 1 -0.000114321 -0.000021486 0.000090159 43 1 -0.000073340 0.000042981 -0.000106729 44 1 -0.003280072 0.001834046 -0.000029110 45 1 0.000009127 -0.000004250 0.000011086 46 6 0.000176850 -0.000055165 0.000085243 47 1 0.000012958 -0.000003072 0.000004085 48 1 0.000008669 0.000014459 -0.000005251 49 6 0.000079711 -0.000002727 0.000025086 50 6 0.000031406 0.000041901 -0.000000217 51 1 -0.000004120 0.000006122 -0.000001761 52 1 0.000002260 0.000001428 -0.000003994 53 1 0.000003119 0.000002644 0.000003941 54 6 0.000047559 -0.000009773 0.000001645 55 1 0.000008515 -0.000001207 0.000001962 56 6 0.000004404 0.000006218 -0.000036272 57 1 0.000002014 -0.000003214 -0.000003609 58 1 -0.000000663 0.000006172 -0.000002605 59 17 0.000068472 0.000175260 -0.000007122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003433661 RMS 0.000538621 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 = 0.17203 NET REACTION COORDINATE UP TO THIS POINT = 5.95388 # 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 4.250791 -0.759742 0.881490 2 6 0 1.933578 0.541076 0.473507 3 6 0 2.521347 0.656075 -0.751565 4 6 0 2.548763 -0.515205 -1.684580 5 6 0 3.894817 -1.259494 -1.595656 6 6 0 4.100346 -1.762361 -0.174057 7 1 0 1.428622 -0.401857 0.684582 8 1 0 1.740673 -1.214110 -1.450464 9 1 0 2.399133 -0.173689 -2.714208 10 1 0 3.895185 -2.109650 -2.282255 11 1 0 4.717969 -0.610443 -1.908894 12 1 0 3.331043 -2.491770 0.096639 13 6 0 3.857646 -1.130437 2.265115 14 1 0 2.967551 -1.752910 2.302940 15 1 0 4.687174 -1.726023 2.672243 16 1 0 3.746985 -0.268138 2.918542 17 6 0 5.262516 0.319419 0.759768 18 1 0 4.994535 1.195543 1.353911 19 1 0 6.192182 -0.078063 1.198039 20 1 0 5.479570 0.614623 -0.265705 21 6 0 3.126350 1.926487 -1.265965 22 1 0 2.366883 2.471249 -1.836660 23 1 0 3.477861 2.593705 -0.479754 24 1 0 3.952651 1.730137 -1.953024 25 6 0 1.681247 1.630985 1.465319 26 1 0 1.926378 1.270027 2.471991 27 1 0 2.314267 2.501347 1.276233 28 6 0 0.188749 2.065347 1.490551 29 1 0 -0.429495 1.181766 1.668420 30 1 0 0.063949 2.708053 2.370109 31 6 0 -1.134380 2.326157 -0.640792 32 1 0 -1.430847 2.994989 -1.449552 33 6 0 -0.284571 2.823561 0.272892 34 6 0 0.204106 4.244379 0.168179 35 1 0 1.298399 4.309923 0.162491 36 1 0 -0.161602 4.729641 -0.738582 37 1 0 -0.136793 4.835446 1.025916 38 6 0 -1.788695 0.978614 -0.686187 39 1 0 -1.400751 0.310324 0.088400 40 7 0 6.640492 -3.568423 -0.527195 41 1 0 6.257996 -4.397379 -0.970663 42 1 0 7.324540 -3.184108 -1.170767 43 1 0 7.154982 -3.888488 0.286819 44 1 0 5.075724 -2.324141 -0.154957 45 1 0 -1.553174 0.507940 -1.649149 46 6 0 -3.321089 1.075118 -0.537274 47 1 0 -3.551767 1.549063 0.421376 48 1 0 -3.707240 1.742703 -1.318875 49 6 0 -4.023850 -0.257031 -0.631583 50 6 0 -4.001073 -0.913921 -1.983012 51 1 0 -2.991725 -1.243101 -2.254171 52 1 0 -4.659708 -1.779302 -2.050727 53 1 0 -4.316602 -0.200310 -2.751384 54 6 0 -4.627394 -0.767244 0.454424 55 1 0 -4.619357 -0.180730 1.370973 56 6 0 -5.345541 -2.065274 0.550217 57 1 0 -5.043685 -2.618727 1.440275 58 1 0 -5.205787 -2.702437 -0.320348 59 17 0 -7.134045 -1.825648 0.725037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3152061 0.0838639 0.0743793 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.4073006863 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000055 -0.000019 0.000009 Rot= 1.000000 -0.000007 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) = -1298.95270123 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 0.12082172D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92082287D-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 -0.001139802 0.000848319 -0.001404422 2 6 0.000617768 -0.000475785 0.000263677 3 6 0.000315710 -0.000139501 -0.000064245 4 6 -0.000201170 -0.000011931 -0.000314950 5 6 -0.000264311 -0.000216258 -0.000159442 6 6 -0.002965633 0.002056328 0.000424158 7 1 -0.000035978 -0.000010568 -0.000009690 8 1 -0.000003259 0.000030067 -0.000010938 9 1 0.000013693 0.000013998 0.000031318 10 1 -0.000048253 0.000021273 -0.000015563 11 1 -0.000039714 -0.000048362 -0.000026511 12 1 0.000101540 0.000044418 -0.000088551 13 6 -0.000914926 0.000615294 -0.001750809 14 1 -0.001549695 -0.001108272 0.000024861 15 1 0.000866605 -0.000414112 0.000264059 16 1 -0.000072663 0.001921947 0.001201801 17 6 0.000063946 0.000662497 -0.000514387 18 1 0.000188424 -0.000281727 -0.000150841 19 1 -0.000658502 0.000409723 -0.000304943 20 1 -0.000352792 -0.000234529 0.000858557 21 6 0.000074636 -0.000593454 0.000444998 22 1 -0.000481532 0.000250160 -0.000371470 23 1 0.000162692 0.000329972 0.000546798 24 1 0.000506239 -0.000195183 -0.000414725 25 6 0.000511613 -0.000364383 0.000230854 26 1 -0.000011237 -0.000029536 -0.000017533 27 1 0.000012632 -0.000040872 0.000035233 28 6 0.000469280 -0.000470156 0.000087670 29 1 0.000015440 -0.000020399 -0.000008376 30 1 0.000007188 -0.000041662 -0.000004002 31 6 0.000329762 -0.000276259 0.000155357 32 1 0.000015997 -0.000017076 0.000012884 33 6 0.000435981 -0.000398240 0.000126393 34 6 0.000416283 -0.000379146 0.000208045 35 1 0.000025270 -0.000028308 0.000013855 36 1 0.000034079 -0.000014406 0.000024276 37 1 0.000024637 -0.000016308 0.000003441 38 6 0.000182934 -0.000195136 0.000067979 39 1 -0.000003024 -0.000009813 0.000008409 40 7 0.000549506 -0.000024158 0.000404252 41 1 0.000039232 -0.000073150 -0.000011462 42 1 0.000090561 -0.000038577 -0.000052094 43 1 0.000090486 -0.000080560 0.000048793 44 1 0.002117284 -0.001132021 0.000140260 45 1 0.000003673 -0.000010535 0.000003533 46 6 0.000186042 -0.000053210 0.000079271 47 1 0.000006103 -0.000004262 0.000002144 48 1 0.000010492 -0.000002604 0.000009354 49 6 0.000082998 0.000000933 0.000024078 50 6 0.000037274 0.000052359 -0.000003608 51 1 -0.000000393 0.000002680 -0.000001270 52 1 -0.000000026 0.000003976 -0.000001363 53 1 -0.000002158 0.000001977 0.000000798 54 6 0.000059257 -0.000008636 0.000008151 55 1 0.000002539 -0.000002258 -0.000000351 56 6 0.000009270 0.000011081 -0.000040332 57 1 -0.000003274 0.000000871 -0.000004700 58 1 -0.000004945 0.000005137 -0.000002593 59 17 0.000076222 0.000178343 -0.000006089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965633 RMS 0.000504254 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 = 0.18032 NET REACTION COORDINATE UP TO THIS POINT = 6.13420 # 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 4.243437 -0.754244 0.878214 2 6 0 1.936897 0.539015 0.474412 3 6 0 2.522691 0.655266 -0.751853 4 6 0 2.547574 -0.514816 -1.686261 5 6 0 3.892838 -1.260507 -1.596773 6 6 0 4.095348 -1.758655 -0.173785 7 1 0 1.430614 -0.403454 0.684192 8 1 0 1.738155 -1.212456 -1.452844 9 1 0 2.398365 -0.171453 -2.715318 10 1 0 3.891173 -2.111917 -2.281974 11 1 0 4.716360 -0.612832 -1.911802 12 1 0 3.328010 -2.489871 0.096293 13 6 0 3.850226 -1.125342 2.262441 14 1 0 2.934044 -1.725090 2.302097 15 1 0 4.671592 -1.753654 2.654429 16 1 0 3.776027 -0.256342 2.931358 17 6 0 5.258742 0.322526 0.758534 18 1 0 4.997226 1.196725 1.353667 19 1 0 6.185442 -0.075483 1.190986 20 1 0 5.471006 0.618897 -0.261603 21 6 0 3.128078 1.925586 -1.265185 22 1 0 2.368132 2.470795 -1.835960 23 1 0 3.479085 2.592338 -0.477537 24 1 0 3.955122 1.729560 -1.952531 25 6 0 1.684244 1.628709 1.466544 26 1 0 1.928554 1.266382 2.472892 27 1 0 2.318345 2.498555 1.278777 28 6 0 0.191522 2.062652 1.490808 29 1 0 -0.425646 1.178088 1.667828 30 1 0 0.066292 2.704071 2.371181 31 6 0 -1.132446 2.324444 -0.640057 32 1 0 -1.428422 2.993624 -1.448570 33 6 0 -0.282140 2.821298 0.273468 34 6 0 0.206626 4.242091 0.169209 35 1 0 1.301055 4.306996 0.164290 36 1 0 -0.158380 4.727718 -0.737481 37 1 0 -0.134148 4.832529 1.027374 38 6 0 -1.787607 0.977324 -0.685811 39 1 0 -1.400246 0.308471 0.088666 40 7 0 6.643201 -3.568202 -0.524560 41 1 0 6.258921 -4.397128 -0.966746 42 1 0 7.325467 -3.184943 -1.171088 43 1 0 7.162152 -3.889862 0.286308 44 1 0 5.079209 -2.321800 -0.149300 45 1 0 -1.552273 0.506576 -1.648792 46 6 0 -3.319967 1.074680 -0.536890 47 1 0 -3.550138 1.548363 0.422014 48 1 0 -3.705632 1.742818 -1.318200 49 6 0 -4.023325 -0.257160 -0.631469 50 6 0 -4.000797 -0.913811 -1.983018 51 1 0 -2.991590 -1.243222 -2.254343 52 1 0 -4.659758 -1.778891 -2.050952 53 1 0 -4.316118 -0.199863 -2.751165 54 6 0 -4.626995 -0.767373 0.454477 55 1 0 -4.618626 -0.181111 1.371184 56 6 0 -5.345418 -2.065277 0.550029 57 1 0 -5.043545 -2.619124 1.439818 58 1 0 -5.205953 -2.702114 -0.320822 59 17 0 -7.133830 -1.825437 0.725081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3155243 0.0838970 0.0744188 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.8846339450 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000020 -0.000045 0.000033 Rot= 1.000000 -0.000013 -0.000000 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) = -1298.95272813 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 0.12003874D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93080781D-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 -0.001370702 0.001496811 0.000082775 2 6 0.000587539 -0.000284284 0.000058139 3 6 0.000150130 -0.000147811 -0.000030349 4 6 -0.000284223 0.000170970 -0.000391378 5 6 -0.000442569 -0.000234208 -0.000354752 6 6 0.001167502 -0.000694367 -0.000269130 7 1 -0.000020022 0.000011378 -0.000008835 8 1 0.000050228 0.000016580 -0.000012013 9 1 0.000037601 -0.000022607 0.000020946 10 1 0.000030122 0.000044813 0.000091061 11 1 -0.000002392 -0.000052583 0.000033903 12 1 -0.000062810 -0.000038020 0.000071469 13 6 -0.002454708 0.001599969 0.003585382 14 1 0.003597040 0.002119722 0.000300404 15 1 -0.002516640 0.001652405 -0.000864349 16 1 -0.000016153 -0.004467406 -0.003312029 17 6 -0.002388266 -0.000395579 0.000648228 18 1 -0.000625622 0.000942812 0.000828457 19 1 0.001676895 -0.000889119 0.000788949 20 1 0.000585259 0.000758524 -0.002874626 21 6 0.000245436 -0.000212752 0.000324039 22 1 -0.000188368 0.000080366 -0.000183561 23 1 0.000064548 0.000121979 0.000181987 24 1 0.000158891 -0.000091583 -0.000133552 25 6 0.000598296 -0.000540199 0.000277393 26 1 -0.000038893 0.000019627 -0.000016895 27 1 -0.000055751 -0.000002349 0.000017912 28 6 0.000550115 -0.000583930 0.000094488 29 1 -0.000037138 0.000042974 -0.000020693 30 1 -0.000047038 0.000021117 -0.000021748 31 6 0.000368201 -0.000326879 0.000181191 32 1 -0.000033286 0.000021312 -0.000032483 33 6 0.000455152 -0.000426134 0.000195335 34 6 0.000597800 -0.000494169 0.000318346 35 1 -0.000028552 0.000005266 -0.000014923 36 1 -0.000007820 0.000031025 -0.000018366 37 1 -0.000009652 0.000033655 -0.000014453 38 6 0.000213340 -0.000250099 0.000093729 39 1 -0.000003518 0.000025142 -0.000001521 40 7 0.000812794 -0.000065770 0.000422026 41 1 -0.000039954 -0.000013982 -0.000010050 42 1 -0.000107807 -0.000011896 0.000032797 43 1 -0.000082397 0.000042574 0.000018092 44 1 -0.001534480 0.000783878 -0.000138980 45 1 -0.000005941 0.000006250 -0.000004333 46 6 0.000228921 -0.000070211 0.000113779 47 1 -0.000012380 0.000001449 -0.000007492 48 1 -0.000015677 -0.000001526 -0.000006145 49 6 0.000085755 0.000007100 0.000027011 50 6 0.000027014 0.000092569 -0.000008886 51 1 0.000008679 -0.000005679 0.000000506 52 1 -0.000006820 -0.000011920 0.000000475 53 1 -0.000002500 -0.000001635 -0.000005126 54 6 0.000071222 -0.000014441 0.000012406 55 1 -0.000003208 0.000002080 -0.000002849 56 6 0.000003985 0.000012605 -0.000070662 57 1 0.000002100 0.000000584 0.000003464 58 1 0.000003046 -0.000001610 0.000004028 59 17 0.000067672 0.000187211 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.004467406 RMS 0.000809020 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 = 0.18323 NET REACTION COORDINATE UP TO THIS POINT = 6.31743 # 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 4.235361 -0.747489 0.875759 2 6 0 1.940641 0.536545 0.475263 3 6 0 2.524240 0.654395 -0.752358 4 6 0 2.546215 -0.513995 -1.688817 5 6 0 3.890057 -1.261936 -1.598548 6 6 0 4.092058 -1.756906 -0.174381 7 1 0 1.432204 -0.405262 0.683107 8 1 0 1.735495 -1.210369 -1.456447 9 1 0 2.398331 -0.168755 -2.717340 10 1 0 3.886918 -2.115041 -2.281471 11 1 0 4.714825 -0.616562 -1.915075 12 1 0 3.324471 -2.487603 0.096715 13 6 0 3.840075 -1.117185 2.260843 14 1 0 2.933158 -1.713490 2.303873 15 1 0 4.653080 -1.743349 2.652585 16 1 0 3.763190 -0.256867 2.919836 17 6 0 5.253550 0.326199 0.756278 18 1 0 4.989945 1.204385 1.347927 19 1 0 6.178338 -0.075298 1.198087 20 1 0 5.474762 0.617344 -0.268133 21 6 0 3.129923 1.924996 -1.264068 22 1 0 2.366465 2.473910 -1.829639 23 1 0 3.486986 2.588481 -0.474467 24 1 0 3.953325 1.728210 -1.958001 25 6 0 1.687785 1.625362 1.468278 26 1 0 1.930521 1.262380 2.474662 27 1 0 2.321704 2.495617 1.281994 28 6 0 0.194727 2.058927 1.491266 29 1 0 -0.422556 1.174221 1.666984 30 1 0 0.068269 2.699710 2.371939 31 6 0 -1.130038 2.322495 -0.638942 32 1 0 -1.426377 2.992338 -1.446888 33 6 0 -0.278924 2.818444 0.274438 34 6 0 0.210245 4.239175 0.170913 35 1 0 1.304612 4.303959 0.166205 36 1 0 -0.154403 4.725369 -0.735719 37 1 0 -0.130808 4.829673 1.028936 38 6 0 -1.786197 0.975847 -0.685179 39 1 0 -1.399418 0.306508 0.089132 40 7 0 6.646610 -3.568522 -0.522378 41 1 0 6.260306 -4.397912 -0.962067 42 1 0 7.326283 -3.186016 -1.171893 43 1 0 7.168054 -3.888940 0.287339 44 1 0 5.072743 -2.316475 -0.146706 45 1 0 -1.551335 0.505279 -1.648369 46 6 0 -3.318527 1.074220 -0.536228 47 1 0 -3.548537 1.547735 0.422784 48 1 0 -3.703881 1.742773 -1.317359 49 6 0 -4.022650 -0.257195 -0.631264 50 6 0 -4.000538 -0.913402 -1.983046 51 1 0 -2.991509 -1.243309 -2.254517 52 1 0 -4.659882 -1.778207 -2.051144 53 1 0 -4.315616 -0.199174 -2.751023 54 6 0 -4.626460 -0.767525 0.454545 55 1 0 -4.617846 -0.181573 1.371446 56 6 0 -5.345278 -2.065260 0.549693 57 1 0 -5.043367 -2.619481 1.439251 58 1 0 -5.206054 -2.701850 -0.321369 59 17 0 -7.133571 -1.825084 0.725129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3158751 0.0839361 0.0744673 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.5554595306 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000092 0.000002 -0.000008 Rot= 1.000000 0.000002 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) = -1298.95296525 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 0.12033816D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93852659D-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 -0.002019354 0.001021977 -0.000276266 2 6 0.000522265 -0.000448993 0.000065570 3 6 0.000133552 -0.000079072 -0.000113067 4 6 -0.000237185 0.000158364 -0.000314682 5 6 -0.000383260 -0.000258417 -0.000222332 6 6 -0.000195097 0.000161823 -0.000031477 7 1 0.000039577 0.000049216 -0.000003903 8 1 0.000016006 0.000012402 -0.000009860 9 1 0.000016338 0.000007635 0.000006971 10 1 0.000006647 0.000034905 0.000009887 11 1 -0.000022515 -0.000031177 0.000014155 12 1 -0.000068027 0.000002081 0.000020761 13 6 -0.000140617 0.000846761 -0.002645403 14 1 -0.001997890 -0.001189062 -0.000230538 15 1 0.001366555 -0.000605675 0.000658912 16 1 -0.000230247 0.002199631 0.001798434 17 6 -0.000445452 0.000284569 -0.000283911 18 1 -0.000110264 0.000113157 0.000036284 19 1 -0.000022445 0.000060447 -0.000096162 20 1 -0.000056329 0.000077640 0.000061806 21 6 0.000528438 0.000388065 -0.000171108 22 1 0.000570120 -0.000338275 0.000376073 23 1 -0.000224169 -0.000359419 -0.000607482 24 1 -0.000576491 0.000231305 0.000571122 25 6 0.000499650 -0.000472127 0.000259971 26 1 -0.000012085 0.000005009 -0.000016520 27 1 -0.000017222 -0.000005156 -0.000005145 28 6 0.000471939 -0.000552871 0.000073027 29 1 -0.000005754 0.000004904 0.000009413 30 1 0.000006137 -0.000002125 -0.000003622 31 6 0.000358806 -0.000288549 0.000170379 32 1 0.000001743 0.000002144 0.000016153 33 6 0.000479262 -0.000432776 0.000130855 34 6 0.000523721 -0.000436793 0.000231126 35 1 0.000014409 0.000005966 0.000005233 36 1 0.000005310 -0.000012242 0.000009983 37 1 0.000007543 -0.000001340 0.000009353 38 6 0.000203420 -0.000217399 0.000096192 39 1 0.000004164 -0.000001663 0.000000930 40 7 0.000617400 -0.000092878 0.000417534 41 1 0.000051987 0.000030479 0.000034719 42 1 -0.000013151 -0.000043731 0.000023123 43 1 -0.000050062 0.000036842 -0.000030168 44 1 -0.000100151 -0.000063732 -0.000112661 45 1 0.000002269 0.000005184 0.000004982 46 6 0.000208448 -0.000067369 0.000092570 47 1 -0.000001391 0.000004003 0.000001773 48 1 0.000005127 -0.000000994 -0.000001044 49 6 0.000093065 -0.000002934 0.000024962 50 6 0.000033913 0.000057511 -0.000004045 51 1 -0.000001551 0.000003173 -0.000001599 52 1 -0.000000739 0.000004376 0.000000833 53 1 -0.000000403 0.000006817 -0.000001496 54 6 0.000064340 -0.000016967 0.000004517 55 1 -0.000000089 -0.000000102 0.000000121 56 6 0.000005790 0.000010314 -0.000052032 57 1 0.000000143 0.000002331 -0.000001441 58 1 0.000001768 -0.000000686 -0.000000329 59 17 0.000072086 0.000193494 -0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645403 RMS 0.000451161 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 = 0.17162 NET REACTION COORDINATE UP TO THIS POINT = 6.48905 # 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 4.223505 -0.739285 0.873007 2 6 0 1.944819 0.533868 0.476135 3 6 0 2.525632 0.653856 -0.753256 4 6 0 2.544710 -0.512994 -1.691457 5 6 0 3.887130 -1.263268 -1.600021 6 6 0 4.087912 -1.755528 -0.174864 7 1 0 1.434471 -0.407196 0.681986 8 1 0 1.732688 -1.208051 -1.459933 9 1 0 2.398245 -0.166103 -2.719539 10 1 0 3.883437 -2.116961 -2.281944 11 1 0 4.713028 -0.619445 -1.916644 12 1 0 3.319337 -2.485320 0.096777 13 6 0 3.832592 -1.109116 2.258810 14 1 0 2.915486 -1.696069 2.303184 15 1 0 4.642849 -1.748202 2.642163 16 1 0 3.770929 -0.251116 2.929245 17 6 0 5.247566 0.330100 0.754437 18 1 0 4.986645 1.210225 1.345095 19 1 0 6.169626 -0.077013 1.198010 20 1 0 5.473452 0.620078 -0.269903 21 6 0 3.131923 1.924316 -1.263645 22 1 0 2.374638 2.466288 -1.837999 23 1 0 3.477937 2.592006 -0.476590 24 1 0 3.960884 1.729256 -1.946681 25 6 0 1.691586 1.621880 1.469948 26 1 0 1.933726 1.258754 2.476210 27 1 0 2.324733 2.492763 1.284248 28 6 0 0.198300 2.054928 1.491965 29 1 0 -0.419457 1.170526 1.667331 30 1 0 0.071334 2.695790 2.372521 31 6 0 -1.127272 2.320229 -0.637582 32 1 0 -1.424137 2.990979 -1.444635 33 6 0 -0.275034 2.815062 0.275413 34 6 0 0.213810 4.236019 0.172571 35 1 0 1.308070 4.301924 0.168118 36 1 0 -0.151040 4.722280 -0.733980 37 1 0 -0.128129 4.826302 1.030435 38 6 0 -1.784599 0.974182 -0.684337 39 1 0 -1.398435 0.304253 0.089761 40 7 0 6.649534 -3.568519 -0.520038 41 1 0 6.263146 -4.398558 -0.958224 42 1 0 7.327885 -3.186301 -1.170891 43 1 0 7.171520 -3.887338 0.289751 44 1 0 5.067118 -2.314047 -0.145529 45 1 0 -1.550180 0.503905 -1.647768 46 6 0 -3.316926 1.073670 -0.535563 47 1 0 -3.546956 1.547212 0.423436 48 1 0 -3.701729 1.742547 -1.316706 49 6 0 -4.021838 -0.257319 -0.631056 50 6 0 -4.000204 -0.913006 -1.983092 51 1 0 -2.991266 -1.242676 -2.255153 52 1 0 -4.659423 -1.777889 -2.051178 53 1 0 -4.315773 -0.198575 -2.750680 54 6 0 -4.625925 -0.767737 0.454554 55 1 0 -4.617158 -0.182069 1.371640 56 6 0 -5.345169 -2.065280 0.549330 57 1 0 -5.043288 -2.619767 1.438735 58 1 0 -5.206133 -2.701726 -0.321865 59 17 0 -7.133332 -1.824646 0.725053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3162480 0.0839794 0.0745210 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.2021184213 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000024 -0.000009 0.000037 Rot= 1.000000 0.000003 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) = -1298.95313176 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 0.12046681D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94612900D-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 -0.000986029 0.001216074 -0.000744808 2 6 0.000588344 -0.000442067 0.000161188 3 6 0.000243571 -0.000085456 -0.000160043 4 6 -0.000177616 0.000147682 -0.000363951 5 6 -0.000412591 -0.000130261 -0.000089205 6 6 -0.000889424 0.000519810 0.000192722 7 1 0.000014865 0.000006798 -0.000017265 8 1 -0.000019224 0.000026961 -0.000021886 9 1 -0.000004307 0.000033761 -0.000000655 10 1 -0.000048152 -0.000044281 -0.000033264 11 1 0.000002515 -0.000004071 -0.000025495 12 1 -0.000008732 0.000010142 -0.000046930 13 6 -0.001471026 0.000614165 -0.000023215 14 1 0.000120901 -0.000103746 0.000036755 15 1 0.000038038 -0.000006777 0.000007685 16 1 -0.000196753 0.000212854 -0.000332952 17 6 -0.000379421 0.000446068 -0.000393705 18 1 0.000039039 -0.000094908 -0.000099875 19 1 -0.000319288 0.000252497 -0.000182749 20 1 -0.000210526 -0.000069177 0.000381597 21 6 0.000055506 -0.001007737 0.000619629 22 1 -0.000998988 0.000596526 -0.000684503 23 1 0.000293274 0.000596773 0.000915499 24 1 0.000859785 -0.000330517 -0.000729754 25 6 0.000440244 -0.000404277 0.000225524 26 1 0.000026654 -0.000049267 0.000010563 27 1 0.000041096 -0.000034738 0.000015773 28 6 0.000443577 -0.000476678 0.000056576 29 1 0.000029963 -0.000044248 0.000008246 30 1 0.000034779 -0.000035464 0.000020401 31 6 0.000336937 -0.000267923 0.000159037 32 1 0.000032244 -0.000017977 0.000024125 33 6 0.000431977 -0.000391852 0.000105952 34 6 0.000459011 -0.000387621 0.000197960 35 1 0.000034909 -0.000030628 0.000016108 36 1 0.000028728 -0.000025198 0.000012541 37 1 0.000030533 -0.000037221 0.000020279 38 6 0.000195901 -0.000201513 0.000104049 39 1 0.000002468 -0.000020126 0.000001940 40 7 0.000404908 -0.000031803 0.000369482 41 1 0.000055186 -0.000030642 0.000028044 42 1 0.000097415 -0.000034603 0.000020039 43 1 0.000054565 0.000009490 0.000016407 44 1 0.000162048 -0.000026616 0.000155501 45 1 0.000009299 -0.000011688 0.000006772 46 6 0.000198200 -0.000063202 0.000076936 47 1 0.000014834 -0.000004238 0.000005470 48 1 0.000019728 0.000000160 0.000004581 49 6 0.000093109 -0.000007535 0.000023756 50 6 0.000038484 0.000056825 -0.000000119 51 1 0.000003545 0.000000542 -0.000005509 52 1 -0.000004837 0.000000456 -0.000002647 53 1 0.000000085 0.000009826 0.000000002 54 6 0.000065238 -0.000011768 0.000006231 55 1 0.000005827 -0.000002736 0.000001347 56 6 0.000007937 0.000012857 -0.000035808 57 1 -0.000001206 -0.000001192 -0.000003260 58 1 -0.000002812 0.000002898 -0.000003845 59 17 0.000075666 0.000196589 -0.000007274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471026 RMS 0.000310960 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 = 0.18473 NET REACTION COORDINATE UP TO THIS POINT = 6.67379 # 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 4.213939 -0.731773 0.870136 2 6 0 1.949701 0.530887 0.476952 3 6 0 2.527294 0.653175 -0.754387 4 6 0 2.543027 -0.511824 -1.694561 5 6 0 3.883861 -1.264454 -1.601362 6 6 0 4.082463 -1.752723 -0.174888 7 1 0 1.437581 -0.409573 0.680711 8 1 0 1.729160 -1.205133 -1.464258 9 1 0 2.398119 -0.162782 -2.722090 10 1 0 3.878935 -2.119551 -2.281610 11 1 0 4.711053 -0.622565 -1.918748 12 1 0 3.313710 -2.482218 0.097011 13 6 0 3.822481 -1.102678 2.256268 14 1 0 2.902694 -1.683282 2.302153 15 1 0 4.627636 -1.748935 2.636324 16 1 0 3.769059 -0.244405 2.925183 17 6 0 5.240770 0.335044 0.752503 18 1 0 4.985974 1.211991 1.348348 19 1 0 6.163293 -0.074173 1.187099 20 1 0 5.459488 0.629687 -0.268985 21 6 0 3.133868 1.923634 -1.263300 22 1 0 2.372949 2.468037 -1.836362 23 1 0 3.481748 2.590599 -0.473454 24 1 0 3.962686 1.727975 -1.950284 25 6 0 1.695950 1.618217 1.471508 26 1 0 1.937516 1.254577 2.477632 27 1 0 2.329041 2.489294 1.286580 28 6 0 0.202386 2.050781 1.492584 29 1 0 -0.415094 1.166092 1.667554 30 1 0 0.075220 2.691154 2.373479 31 6 0 -1.124274 2.317711 -0.636244 32 1 0 -1.421187 2.989236 -1.442599 33 6 0 -0.271054 2.811545 0.276407 34 6 0 0.217713 4.232588 0.174185 35 1 0 1.311952 4.298898 0.169920 36 1 0 -0.147287 4.719109 -0.732153 37 1 0 -0.124560 4.822282 1.032325 38 6 0 -1.782820 0.972287 -0.683487 39 1 0 -1.397387 0.301648 0.090389 40 7 0 6.652865 -3.568241 -0.516788 41 1 0 6.266993 -4.399116 -0.953719 42 1 0 7.331022 -3.186817 -1.168261 43 1 0 7.175616 -3.885823 0.292971 44 1 0 5.061560 -2.309405 -0.140386 45 1 0 -1.548794 0.502161 -1.647091 46 6 0 -3.315123 1.073038 -0.534909 47 1 0 -3.544916 1.546518 0.424179 48 1 0 -3.699208 1.742404 -1.315982 49 6 0 -4.020949 -0.257468 -0.630835 50 6 0 -3.999839 -0.912636 -1.983127 51 1 0 -2.991024 -1.242168 -2.255825 52 1 0 -4.659075 -1.777504 -2.051295 53 1 0 -4.315802 -0.197875 -2.750267 54 6 0 -4.625293 -0.767905 0.454624 55 1 0 -4.616215 -0.182546 1.371905 56 6 0 -5.345030 -2.065225 0.549065 57 1 0 -5.043193 -2.620074 1.438259 58 1 0 -5.206281 -2.701460 -0.322333 59 17 0 -7.133048 -1.824110 0.725078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3166690 0.0840285 0.0745804 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.9720922908 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000080 0.000026 0.000016 Rot= 1.000000 -0.000002 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) = -1298.95329103 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 0.11898477D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95575756D-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 -0.001561283 0.000723354 -0.000397244 2 6 0.000603014 -0.000384789 0.000070089 3 6 0.000096401 -0.000034286 -0.000148883 4 6 -0.000226563 0.000171132 -0.000340500 5 6 -0.000294334 -0.000207386 -0.000178548 6 6 -0.000606188 0.000406856 0.000003547 7 1 0.000013451 -0.000005726 -0.000005379 8 1 0.000002845 0.000029898 -0.000032620 9 1 0.000020386 0.000021938 0.000005256 10 1 -0.000037716 0.000002528 -0.000004146 11 1 -0.000010265 -0.000030637 -0.000039186 12 1 -0.000040594 0.000044972 -0.000000868 13 6 -0.000752274 0.000964080 -0.000713343 14 1 -0.000578216 -0.000351228 -0.000028541 15 1 0.000468829 -0.000066679 0.000182160 16 1 -0.000352204 0.000525895 0.000433857 17 6 -0.001673760 0.000217479 0.000345179 18 1 -0.000280764 0.000537155 0.000334479 19 1 0.000823969 -0.000522098 0.000379406 20 1 0.000343866 0.000421533 -0.001503225 21 6 0.000210818 0.000357424 -0.000197942 22 1 0.000439850 -0.000309395 0.000304200 23 1 -0.000086233 -0.000230836 -0.000298214 24 1 -0.000375516 0.000119328 0.000308104 25 6 0.000484672 -0.000413010 0.000181549 26 1 0.000003309 -0.000042010 0.000009541 27 1 0.000037689 -0.000028544 0.000029300 28 6 0.000482122 -0.000487209 0.000078745 29 1 0.000024307 -0.000033409 -0.000007601 30 1 0.000013963 -0.000036702 0.000011881 31 6 0.000342516 -0.000287968 0.000166871 32 1 0.000021130 -0.000013534 0.000007454 33 6 0.000442815 -0.000406344 0.000134103 34 6 0.000464276 -0.000401000 0.000217615 35 1 0.000030919 -0.000036180 0.000015004 36 1 0.000035941 -0.000011289 0.000013423 37 1 0.000039241 -0.000024696 0.000011795 38 6 0.000206162 -0.000218995 0.000107033 39 1 0.000001647 -0.000010656 0.000004069 40 7 0.000409936 0.000026500 0.000426585 41 1 0.000030043 -0.000059080 0.000010428 42 1 0.000090130 -0.000009678 -0.000019072 43 1 0.000040345 -0.000005387 0.000048201 44 1 0.000111624 -0.000079967 0.000007552 45 1 0.000009457 -0.000013219 0.000005910 46 6 0.000210211 -0.000068302 0.000081990 47 1 0.000013195 -0.000005761 0.000003642 48 1 0.000015677 -0.000000934 0.000006815 49 6 0.000096725 -0.000006903 0.000024380 50 6 0.000032573 0.000061502 -0.000009539 51 1 0.000000381 -0.000000042 -0.000002209 52 1 -0.000000919 0.000004921 -0.000001721 53 1 0.000002660 0.000003589 0.000002330 54 6 0.000069827 -0.000014850 0.000007687 55 1 0.000007520 -0.000002035 0.000001331 56 6 0.000009636 0.000012482 -0.000039856 57 1 0.000000813 -0.000001169 -0.000002802 58 1 -0.000001792 0.000004734 -0.000002224 59 17 0.000073728 0.000204628 -0.000007848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673760 RMS 0.000323692 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 = 0.18776 NET REACTION COORDINATE UP TO THIS POINT = 6.86155 # 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 4.201816 -0.723819 0.867195 2 6 0 1.954661 0.527966 0.477706 3 6 0 2.528585 0.652923 -0.755752 4 6 0 2.541528 -0.510270 -1.697836 5 6 0 3.880783 -1.265759 -1.602911 6 6 0 4.076797 -1.750191 -0.175155 7 1 0 1.440431 -0.411746 0.679239 8 1 0 1.725896 -1.201935 -1.469072 9 1 0 2.398789 -0.159196 -2.724892 10 1 0 3.874102 -2.122136 -2.281505 11 1 0 4.709406 -0.626181 -1.921412 12 1 0 3.307605 -2.479245 0.096800 13 6 0 3.813945 -1.095366 2.254772 14 1 0 2.890888 -1.671819 2.303083 15 1 0 4.617822 -1.747117 2.628964 16 1 0 3.767337 -0.239373 2.928678 17 6 0 5.234032 0.339143 0.750351 18 1 0 4.982061 1.219353 1.345406 19 1 0 6.154415 -0.079045 1.188994 20 1 0 5.460901 0.631422 -0.274452 21 6 0 3.135268 1.923434 -1.263295 22 1 0 2.376567 2.464217 -1.840389 23 1 0 3.478678 2.591973 -0.473873 24 1 0 3.966295 1.728010 -1.946335 25 6 0 1.700373 1.614510 1.473119 26 1 0 1.940784 1.249943 2.479082 27 1 0 2.333597 2.485803 1.289588 28 6 0 0.206532 2.046537 1.493209 29 1 0 -0.410697 1.161503 1.667341 30 1 0 0.078716 2.686227 2.374533 31 6 0 -1.121218 2.315138 -0.634828 32 1 0 -1.418200 2.987312 -1.440624 33 6 0 -0.267085 2.808027 0.277528 34 6 0 0.221774 4.229112 0.175957 35 1 0 1.316004 4.295451 0.171769 36 1 0 -0.143183 4.716146 -0.730145 37 1 0 -0.120534 4.818486 1.034298 38 6 0 -1.780950 0.970315 -0.682489 39 1 0 -1.396372 0.299157 0.091359 40 7 0 6.655738 -3.567674 -0.513700 41 1 0 6.270090 -4.399175 -0.949679 42 1 0 7.333967 -3.187018 -1.165642 43 1 0 7.178603 -3.884296 0.296345 44 1 0 5.056255 -2.305806 -0.136134 45 1 0 -1.547232 0.500183 -1.646164 46 6 0 -3.313234 1.072349 -0.534191 47 1 0 -3.542846 1.545730 0.424985 48 1 0 -3.696633 1.742226 -1.315158 49 6 0 -4.020004 -0.257645 -0.630615 50 6 0 -3.999453 -0.912232 -1.983192 51 1 0 -2.990718 -1.241404 -2.256604 52 1 0 -4.658477 -1.777250 -2.051361 53 1 0 -4.316058 -0.197255 -2.749861 54 6 0 -4.624581 -0.768144 0.454685 55 1 0 -4.615128 -0.183125 1.372185 56 6 0 -5.344844 -2.065221 0.548741 57 1 0 -5.043058 -2.620453 1.437716 58 1 0 -5.206381 -2.701210 -0.322875 59 17 0 -7.132727 -1.823625 0.725034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3170709 0.0840777 0.0746420 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.6637829162 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000001 -0.000041 0.000038 Rot= 1.000000 0.000003 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) = -1298.95345595 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 0.11527803D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96625964D-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 -0.001208129 0.001205896 -0.000490538 2 6 0.000596789 -0.000387567 0.000075458 3 6 0.000126578 -0.000038771 -0.000157435 4 6 -0.000185139 0.000178296 -0.000400933 5 6 -0.000363864 -0.000141032 -0.000182670 6 6 -0.000265045 0.000074091 0.000074736 7 1 0.000018717 -0.000016447 -0.000004484 8 1 -0.000010654 0.000028267 -0.000037565 9 1 0.000002714 0.000029475 -0.000004794 10 1 -0.000038136 -0.000000117 0.000012187 11 1 -0.000033262 -0.000049616 -0.000014538 12 1 -0.000055138 0.000013762 -0.000013239 13 6 -0.001058764 0.000924488 -0.000173473 14 1 -0.000184758 -0.000189715 -0.000012909 15 1 0.000243436 0.000010546 0.000105873 16 1 -0.000305276 0.000148202 -0.000182741 17 6 0.000140583 0.000470572 -0.000717711 18 1 0.000112945 -0.000305232 -0.000292345 19 1 -0.000758226 0.000535035 -0.000349050 20 1 -0.000406822 -0.000274476 0.001149780 21 6 0.000241473 -0.000179663 0.000099474 22 1 -0.000155930 0.000118143 -0.000047250 23 1 0.000015229 0.000021701 0.000052899 24 1 0.000058418 -0.000004364 -0.000041961 25 6 0.000497233 -0.000423988 0.000208664 26 1 0.000019072 -0.000034932 -0.000000413 27 1 0.000023814 -0.000046742 0.000033551 28 6 0.000468299 -0.000482154 0.000073980 29 1 0.000031770 -0.000035192 -0.000003175 30 1 0.000023674 -0.000048956 0.000003406 31 6 0.000342556 -0.000291760 0.000157731 32 1 0.000021430 -0.000009476 0.000014870 33 6 0.000454375 -0.000391137 0.000130899 34 6 0.000478363 -0.000399320 0.000196946 35 1 0.000035423 -0.000032009 0.000016264 36 1 0.000039723 -0.000027088 0.000021118 37 1 0.000039956 -0.000035016 0.000021035 38 6 0.000207278 -0.000220571 0.000115902 39 1 0.000007060 -0.000019466 0.000006107 40 7 0.000401392 0.000055845 0.000396293 41 1 0.000039773 -0.000040514 0.000021807 42 1 0.000046031 -0.000027138 0.000023645 43 1 0.000045320 -0.000007875 0.000050208 44 1 -0.000307736 0.000169507 -0.000001281 45 1 0.000010601 -0.000014703 0.000005309 46 6 0.000211287 -0.000070680 0.000079507 47 1 0.000014953 -0.000005309 0.000005648 48 1 0.000020047 -0.000001068 0.000005955 49 6 0.000099505 -0.000009780 0.000023899 50 6 0.000033643 0.000057930 -0.000006060 51 1 0.000002078 -0.000000756 -0.000003936 52 1 -0.000004039 0.000003662 -0.000002256 53 1 0.000002899 0.000008560 0.000000722 54 6 0.000072814 -0.000014901 0.000008091 55 1 0.000007602 -0.000004226 0.000001102 56 6 0.000009933 0.000013612 -0.000035160 57 1 0.000000916 -0.000001807 -0.000004626 58 1 -0.000000723 0.000002646 -0.000003753 59 17 0.000075937 0.000213330 -0.000008765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208129 RMS 0.000269182 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 = 0.18790 NET REACTION COORDINATE UP TO THIS POINT = 7.04945 # 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 4.191936 -0.716747 0.864650 2 6 0 1.959579 0.524936 0.478374 3 6 0 2.529728 0.652635 -0.757226 4 6 0 2.540077 -0.508695 -1.701296 5 6 0 3.877627 -1.267094 -1.604412 6 6 0 4.071807 -1.748295 -0.175349 7 1 0 1.443838 -0.414346 0.677870 8 1 0 1.722400 -1.198600 -1.474599 9 1 0 2.399823 -0.155322 -2.727889 10 1 0 3.868962 -2.124841 -2.281229 11 1 0 4.707867 -0.630170 -1.924063 12 1 0 3.301115 -2.475847 0.096824 13 6 0 3.804943 -1.087661 2.253406 14 1 0 2.883142 -1.665064 2.304091 15 1 0 4.609721 -1.737504 2.626672 16 1 0 3.756575 -0.232322 2.924454 17 6 0 5.226980 0.343610 0.748254 18 1 0 4.980263 1.219693 1.349308 19 1 0 6.148653 -0.074560 1.175869 20 1 0 5.443056 0.642236 -0.272765 21 6 0 3.136444 1.923253 -1.263294 22 1 0 2.380211 2.460057 -1.846253 23 1 0 3.472211 2.594640 -0.474225 24 1 0 3.971733 1.729192 -1.940270 25 6 0 1.704765 1.610549 1.474804 26 1 0 1.943975 1.244862 2.480566 27 1 0 2.338339 2.481926 1.293077 28 6 0 0.210639 2.042118 1.493798 29 1 0 -0.406145 1.156553 1.666846 30 1 0 0.082149 2.680780 2.375753 31 6 0 -1.118186 2.312597 -0.633406 32 1 0 -1.415233 2.985511 -1.438564 33 6 0 -0.263079 2.804489 0.278656 34 6 0 0.226142 4.225501 0.177803 35 1 0 1.320409 4.291493 0.173630 36 1 0 -0.138679 4.713193 -0.727965 37 1 0 -0.115790 4.814359 1.036638 38 6 0 -1.779090 0.968345 -0.681495 39 1 0 -1.395300 0.296600 0.092268 40 7 0 6.658711 -3.567516 -0.510739 41 1 0 6.274757 -4.400669 -0.945227 42 1 0 7.337440 -3.187763 -1.162689 43 1 0 7.181025 -3.881725 0.300704 44 1 0 5.049148 -2.302577 -0.133204 45 1 0 -1.545651 0.498194 -1.645241 46 6 0 -3.311346 1.071681 -0.533464 47 1 0 -3.540678 1.544925 0.425846 48 1 0 -3.693962 1.742145 -1.314299 49 6 0 -4.019125 -0.257765 -0.630413 50 6 0 -3.999171 -0.911748 -1.983290 51 1 0 -2.990590 -1.240972 -2.257269 52 1 0 -4.658365 -1.776636 -2.051617 53 1 0 -4.315969 -0.196345 -2.749503 54 6 0 -4.623922 -0.768329 0.454737 55 1 0 -4.613978 -0.183722 1.372495 56 6 0 -5.344752 -2.065145 0.548387 57 1 0 -5.042996 -2.620827 1.437094 58 1 0 -5.206593 -2.700856 -0.323484 59 17 0 -7.132497 -1.823016 0.724987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3174727 0.0841257 0.0747025 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.4511874102 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000088 0.000034 0.000026 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) = -1298.95361365 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 0.11580719D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97471129D-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 -0.001490532 0.000782167 -0.000209866 2 6 0.000626686 -0.000398408 0.000033615 3 6 0.000140568 -0.000026161 -0.000147752 4 6 -0.000158947 0.000209802 -0.000426381 5 6 -0.000355618 -0.000163755 -0.000146847 6 6 -0.001009219 0.000522738 0.000063892 7 1 0.000014443 -0.000000043 -0.000006718 8 1 0.000005419 0.000033103 -0.000025504 9 1 0.000012856 0.000008293 0.000015498 10 1 -0.000023025 0.000004926 0.000010680 11 1 -0.000027589 -0.000039843 -0.000010069 12 1 0.000002181 0.000021675 -0.000021100 13 6 -0.001022641 0.000230300 -0.001328481 14 1 -0.000437186 -0.000424676 -0.000144922 15 1 0.000597542 -0.000204701 0.000350041 16 1 -0.000223816 0.001245057 0.000772936 17 6 -0.001874561 0.000526807 0.000448477 18 1 -0.000157063 0.000401276 0.000190104 19 1 0.000734902 -0.000536615 0.000342812 20 1 0.000439440 0.000365801 -0.001437114 21 6 -0.000081550 -0.000399775 0.000212966 22 1 -0.000457239 0.000263258 -0.000273525 23 1 0.000198123 0.000289094 0.000503381 24 1 0.000418899 -0.000167154 -0.000411596 25 6 0.000497611 -0.000451349 0.000220246 26 1 -0.000000422 -0.000023896 -0.000012119 27 1 0.000013838 -0.000034930 0.000019332 28 6 0.000486348 -0.000522476 0.000070969 29 1 0.000021588 -0.000021144 -0.000001345 30 1 0.000017037 -0.000033842 0.000000516 31 6 0.000363394 -0.000291394 0.000173089 32 1 0.000018772 -0.000011865 0.000016045 33 6 0.000460352 -0.000416014 0.000132960 34 6 0.000530511 -0.000430557 0.000221466 35 1 0.000027373 -0.000023737 0.000008159 36 1 0.000026266 -0.000018351 0.000017158 37 1 0.000027857 -0.000024297 0.000011950 38 6 0.000222873 -0.000228380 0.000121570 39 1 0.000002828 -0.000011208 0.000002243 40 7 0.000397912 -0.000012364 0.000444323 41 1 0.000066165 0.000021172 0.000046057 42 1 0.000040280 -0.000035058 0.000027887 43 1 0.000014987 0.000012317 -0.000018043 44 1 0.000325736 -0.000170746 0.000076864 45 1 0.000006559 -0.000007871 0.000004185 46 6 0.000226091 -0.000077939 0.000086748 47 1 0.000009423 -0.000003763 0.000003275 48 1 0.000013724 -0.000001731 0.000005613 49 6 0.000104185 -0.000010336 0.000025146 50 6 0.000032712 0.000058064 -0.000014275 51 1 -0.000007029 0.000000793 -0.000001279 52 1 0.000001449 0.000012435 -0.000001955 53 1 0.000004911 0.000001521 0.000004339 54 6 0.000079440 -0.000019145 0.000009782 55 1 0.000004316 -0.000002980 -0.000000102 56 6 0.000011839 0.000012383 -0.000040252 57 1 -0.000001404 -0.000000276 -0.000003946 58 1 -0.000002511 0.000003318 -0.000002531 59 17 0.000082914 0.000220481 -0.000008603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874561 RMS 0.000360501 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 = 0.18902 NET REACTION COORDINATE UP TO THIS POINT = 7.23847 # 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 4.179875 -0.708554 0.862209 2 6 0 1.964715 0.522000 0.478763 3 6 0 2.531060 0.652520 -0.758964 4 6 0 2.538743 -0.506977 -1.704912 5 6 0 3.874429 -1.268376 -1.605435 6 6 0 4.065858 -1.745533 -0.175109 7 1 0 1.447134 -0.416656 0.676001 8 1 0 1.718948 -1.194933 -1.480132 9 1 0 2.401166 -0.151621 -2.731080 10 1 0 3.864275 -2.127464 -2.280429 11 1 0 4.706207 -0.633949 -1.925882 12 1 0 3.294925 -2.472841 0.097072 13 6 0 3.796656 -1.082593 2.251085 14 1 0 2.873782 -1.658558 2.301705 15 1 0 4.600764 -1.735494 2.621527 16 1 0 3.753484 -0.226611 2.927091 17 6 0 5.219434 0.348600 0.746374 18 1 0 4.977578 1.226886 1.347978 19 1 0 6.139601 -0.078992 1.174618 20 1 0 5.441607 0.646141 -0.277505 21 6 0 3.137353 1.923452 -1.263661 22 1 0 2.378158 2.461573 -1.845415 23 1 0 3.474776 2.593999 -0.472270 24 1 0 3.972282 1.729022 -1.943974 25 6 0 1.709214 1.606741 1.476206 26 1 0 1.947500 1.240142 2.481689 27 1 0 2.342781 2.478353 1.295805 28 6 0 0.214860 2.037772 1.494299 29 1 0 -0.401623 1.151861 1.666584 30 1 0 0.085901 2.675682 2.376702 31 6 0 -1.115052 2.310015 -0.632032 32 1 0 -1.412228 2.983636 -1.436528 33 6 0 -0.258971 2.800930 0.279684 34 6 0 0.230559 4.221887 0.179457 35 1 0 1.324838 4.287803 0.175128 36 1 0 -0.134403 4.710093 -0.725945 37 1 0 -0.111156 4.810288 1.038684 38 6 0 -1.777108 0.966338 -0.680504 39 1 0 -1.394076 0.294025 0.093158 40 7 0 6.661397 -3.566734 -0.507077 41 1 0 6.278743 -4.400839 -0.940615 42 1 0 7.339929 -3.187121 -1.159205 43 1 0 7.183967 -3.879329 0.304747 44 1 0 5.043645 -2.299100 -0.127916 45 1 0 -1.543992 0.496214 -1.644347 46 6 0 -3.309335 1.070939 -0.532736 47 1 0 -3.538455 1.544099 0.426666 48 1 0 -3.691198 1.741922 -1.313477 49 6 0 -4.018109 -0.257966 -0.630167 50 6 0 -3.998785 -0.911358 -1.983335 51 1 0 -2.990381 -1.240532 -2.257976 52 1 0 -4.658075 -1.776139 -2.051767 53 1 0 -4.315906 -0.195581 -2.749063 54 6 0 -4.623140 -0.768561 0.454841 55 1 0 -4.612778 -0.184317 1.372824 56 6 0 -5.344541 -2.065107 0.548114 57 1 0 -5.042844 -2.621219 1.436566 58 1 0 -5.206724 -2.700553 -0.324004 59 17 0 -7.132140 -1.822453 0.725039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3178803 0.0841784 0.0747663 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1566283832 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000004 -0.000031 0.000035 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) = -1298.95378474 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 0.11085567D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98540033D-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 -0.001142202 0.000917427 -0.000715259 2 6 0.000671492 -0.000442531 0.000136069 3 6 0.000082866 0.000021718 -0.000288623 4 6 -0.000190698 0.000204726 -0.000430439 5 6 -0.000350362 -0.000179797 -0.000156212 6 6 -0.000471005 0.000242079 0.000032745 7 1 -0.000001686 -0.000009643 -0.000005336 8 1 0.000004734 0.000023311 -0.000021879 9 1 0.000012738 0.000023658 -0.000000806 10 1 -0.000033769 -0.000011785 -0.000010255 11 1 0.000004256 -0.000014046 -0.000023203 12 1 -0.000038817 0.000022508 -0.000009210 13 6 -0.000979059 0.001797627 0.000469584 14 1 -0.000412832 -0.000238227 0.000088216 15 1 0.000433226 -0.000049725 0.000083906 16 1 -0.000393013 -0.000542885 -0.000591409 17 6 -0.000158792 0.000489961 -0.000663974 18 1 0.000060469 -0.000196929 -0.000208640 19 1 -0.000543599 0.000388227 -0.000177350 20 1 -0.000273721 -0.000237216 0.000853714 21 6 0.000204885 0.000482408 -0.000283360 22 1 0.000494829 -0.000313116 0.000434612 23 1 -0.000113107 -0.000334746 -0.000462909 24 1 -0.000508460 0.000179770 0.000372533 25 6 0.000505547 -0.000470291 0.000175535 26 1 0.000010621 -0.000032779 0.000007305 27 1 0.000025146 -0.000018519 0.000016611 28 6 0.000504666 -0.000537739 0.000062407 29 1 0.000015468 -0.000023673 -0.000003430 30 1 0.000010213 -0.000023654 0.000010513 31 6 0.000365555 -0.000302658 0.000173267 32 1 0.000014411 -0.000006512 0.000004484 33 6 0.000477926 -0.000428928 0.000143100 34 6 0.000544032 -0.000444166 0.000230569 35 1 0.000020471 -0.000024192 0.000009942 36 1 0.000022380 -0.000005898 0.000006628 37 1 0.000029877 -0.000018380 0.000011161 38 6 0.000228279 -0.000235963 0.000122729 39 1 0.000001775 -0.000008414 0.000002662 40 7 0.000368593 0.000078983 0.000504833 41 1 0.000019448 -0.000050472 0.000011150 42 1 0.000065794 -0.000003474 -0.000013300 43 1 0.000031485 -0.000009028 0.000026265 44 1 -0.000199596 0.000154311 0.000007892 45 1 0.000005624 -0.000007389 0.000003103 46 6 0.000233030 -0.000080843 0.000094445 47 1 0.000008915 -0.000003567 0.000002670 48 1 0.000009436 0.000000717 0.000003025 49 6 0.000108862 -0.000013287 0.000026853 50 6 0.000030339 0.000070699 -0.000012682 51 1 0.000000162 -0.000003486 -0.000000950 52 1 -0.000004042 0.000003454 -0.000001862 53 1 0.000004163 0.000003631 0.000001395 54 6 0.000082729 -0.000022358 0.000008232 55 1 0.000005172 -0.000001321 0.000001529 56 6 0.000009483 0.000010347 -0.000047484 57 1 0.000001656 -0.000001458 -0.000001317 58 1 -0.000000543 0.000002792 -0.000001141 59 17 0.000084553 0.000230744 -0.000008654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797627 RMS 0.000306437 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 = 0.18743 NET REACTION COORDINATE UP TO THIS POINT = 7.42590 # 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 4.169679 -0.701817 0.859276 2 6 0 1.970151 0.518563 0.479494 3 6 0 2.531869 0.652531 -0.760803 4 6 0 2.537345 -0.505049 -1.708729 5 6 0 3.871322 -1.269536 -1.606993 6 6 0 4.059894 -1.743137 -0.175358 7 1 0 1.450668 -0.419490 0.674410 8 1 0 1.715577 -1.191237 -1.486082 9 1 0 2.402679 -0.147542 -2.734475 10 1 0 3.859102 -2.129985 -2.280209 11 1 0 4.704859 -0.637808 -1.928339 12 1 0 3.287833 -2.469294 0.096838 13 6 0 3.787770 -1.074350 2.250555 14 1 0 2.865129 -1.652579 2.304182 15 1 0 4.594633 -1.725040 2.619855 16 1 0 3.739673 -0.219540 2.921820 17 6 0 5.213014 0.352256 0.744182 18 1 0 4.972965 1.229598 1.347201 19 1 0 6.132225 -0.075878 1.170070 20 1 0 5.432187 0.651811 -0.277813 21 6 0 3.137770 1.923801 -1.263907 22 1 0 2.380752 2.458388 -1.848512 23 1 0 3.470875 2.595669 -0.473726 24 1 0 3.974160 1.730478 -1.940412 25 6 0 1.713745 1.602560 1.477747 26 1 0 1.950887 1.235182 2.483107 27 1 0 2.347461 2.474366 1.298798 28 6 0 0.219135 2.033098 1.494853 29 1 0 -0.397082 1.146817 1.666165 30 1 0 0.089586 2.670142 2.377813 31 6 0 -1.111907 2.307401 -0.630543 32 1 0 -1.409142 2.981760 -1.434411 33 6 0 -0.254807 2.797217 0.280872 34 6 0 0.235174 4.218093 0.181390 35 1 0 1.329470 4.283679 0.176791 36 1 0 -0.129879 4.707085 -0.723572 37 1 0 -0.106023 4.806066 1.041106 38 6 0 -1.775169 0.964321 -0.679454 39 1 0 -1.392935 0.291436 0.094111 40 7 0 6.664163 -3.566201 -0.503777 41 1 0 6.282734 -4.401569 -0.936067 42 1 0 7.343209 -3.187503 -1.156035 43 1 0 7.186484 -3.877061 0.308896 44 1 0 5.036588 -2.294976 -0.123825 45 1 0 -1.542388 0.494233 -1.643403 46 6 0 -3.307363 1.070223 -0.531929 47 1 0 -3.536246 1.543242 0.427595 48 1 0 -3.688490 1.741784 -1.312529 49 6 0 -4.017166 -0.258117 -0.629938 50 6 0 -3.998513 -0.910833 -1.983441 51 1 0 -2.990316 -1.240207 -2.258638 52 1 0 -4.658066 -1.775403 -2.052037 53 1 0 -4.315737 -0.194606 -2.748701 54 6 0 -4.622420 -0.768814 0.454899 55 1 0 -4.611565 -0.184999 1.373156 56 6 0 -5.344433 -2.065077 0.547722 57 1 0 -5.042780 -2.621635 1.435918 58 1 0 -5.206929 -2.700245 -0.324642 59 17 0 -7.131886 -1.821847 0.724974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3182961 0.0842271 0.0748297 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.9433120037 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000084 0.000024 0.000035 Rot= 1.000000 0.000006 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) = -1298.95395703 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 0.10953997D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99544770D-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 -0.001596675 0.000992747 -0.000054454 2 6 0.000651495 -0.000389482 -0.000068459 3 6 0.000105978 -0.000026636 -0.000101386 4 6 -0.000152813 0.000249531 -0.000463335 5 6 -0.000385919 -0.000135726 -0.000149532 6 6 -0.000747980 0.000246912 0.000036345 7 1 0.000026612 -0.000006989 0.000003437 8 1 -0.000008292 0.000007179 -0.000024792 9 1 0.000000820 0.000011610 -0.000001226 10 1 -0.000012084 -0.000001071 0.000000592 11 1 -0.000016976 -0.000019990 -0.000010904 12 1 -0.000008107 0.000007248 -0.000012947 13 6 -0.001371759 -0.000588353 -0.001434398 14 1 0.000295799 -0.000038564 -0.000180711 15 1 0.000174059 0.000217111 0.000241099 16 1 -0.000072024 0.001295315 0.000951049 17 6 -0.001188795 0.000635419 0.000034063 18 1 0.000022415 0.000072585 -0.000056010 19 1 0.000102455 -0.000084658 0.000055000 20 1 0.000153437 0.000018420 -0.000310962 21 6 0.000029926 -0.000264403 0.000094431 22 1 -0.000329144 0.000237988 -0.000136563 23 1 0.000105104 0.000134775 0.000268504 24 1 0.000215419 -0.000056519 -0.000251166 25 6 0.000536055 -0.000487993 0.000187711 26 1 0.000000757 -0.000013753 0.000006231 27 1 0.000016650 -0.000022959 0.000016162 28 6 0.000510299 -0.000546484 0.000063994 29 1 0.000016547 -0.000024107 -0.000001782 30 1 0.000013091 -0.000028092 0.000003706 31 6 0.000375697 -0.000305784 0.000173177 32 1 0.000013323 -0.000006516 0.000012205 33 6 0.000489845 -0.000433371 0.000133539 34 6 0.000560945 -0.000449887 0.000216799 35 1 0.000021902 -0.000019116 0.000008491 36 1 0.000022194 -0.000017608 0.000017151 37 1 0.000023304 -0.000021654 0.000014265 38 6 0.000233015 -0.000236675 0.000123336 39 1 0.000002937 -0.000010767 0.000001627 40 7 0.000401019 0.000078743 0.000474287 41 1 0.000027023 -0.000008186 0.000020620 42 1 0.000003659 -0.000026851 0.000026900 43 1 0.000020071 -0.000001496 0.000023630 44 1 0.000125150 -0.000125259 -0.000018425 45 1 0.000004671 -0.000006597 0.000003228 46 6 0.000237330 -0.000082247 0.000091922 47 1 0.000007547 -0.000003103 0.000004240 48 1 0.000009733 0.000000353 0.000004778 49 6 0.000111733 -0.000013071 0.000027227 50 6 0.000034452 0.000060621 -0.000010449 51 1 -0.000003506 -0.000000602 -0.000000818 52 1 -0.000003459 0.000008043 -0.000002791 53 1 0.000004101 0.000005741 0.000000461 54 6 0.000086007 -0.000023087 0.000010193 55 1 0.000003338 -0.000003410 -0.000000147 56 6 0.000013944 0.000012006 -0.000040488 57 1 -0.000001914 -0.000000913 -0.000004461 58 1 -0.000002158 0.000001610 -0.000004209 59 17 0.000091744 0.000238023 -0.000009981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596675 RMS 0.000318496 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 = 0.18869 NET REACTION COORDINATE UP TO THIS POINT = 7.61458 # 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 4.157352 -0.693901 0.857154 2 6 0 1.975467 0.515469 0.479756 3 6 0 2.533079 0.652406 -0.762709 4 6 0 2.536047 -0.503353 -1.712461 5 6 0 3.868292 -1.270697 -1.608136 6 6 0 4.054502 -1.741087 -0.175311 7 1 0 1.454524 -0.422083 0.672752 8 1 0 1.712335 -1.187817 -1.491712 9 1 0 2.403993 -0.143960 -2.737826 10 1 0 3.854816 -2.132158 -2.279956 11 1 0 4.703282 -0.641152 -1.929985 12 1 0 3.281926 -2.466856 0.096578 13 6 0 3.779633 -1.069114 2.248387 14 1 0 2.863305 -1.652187 2.302557 15 1 0 4.590045 -1.712932 2.617017 16 1 0 3.730773 -0.213675 2.925555 17 6 0 5.204755 0.357289 0.742675 18 1 0 4.969254 1.235445 1.346438 19 1 0 6.122956 -0.075714 1.166491 20 1 0 5.425420 0.656732 -0.279794 21 6 0 3.138157 1.924242 -1.264394 22 1 0 2.379012 2.459711 -1.847599 23 1 0 3.471339 2.595360 -0.472785 24 1 0 3.974219 1.732076 -1.942860 25 6 0 1.718397 1.598608 1.479007 26 1 0 1.954577 1.230523 2.484206 27 1 0 2.352000 2.470748 1.301354 28 6 0 0.223527 2.028547 1.495287 29 1 0 -0.392421 1.141905 1.665725 30 1 0 0.093396 2.664810 2.378726 31 6 0 -1.108669 2.304792 -0.629164 32 1 0 -1.406131 2.979944 -1.432292 33 6 0 -0.250496 2.793534 0.281878 34 6 0 0.239776 4.214374 0.183099 35 1 0 1.334062 4.279980 0.178284 36 1 0 -0.125546 4.703980 -0.721401 37 1 0 -0.101186 4.801816 1.043282 38 6 0 -1.773142 0.962314 -0.678490 39 1 0 -1.391649 0.288803 0.094907 40 7 0 6.666523 -3.565430 -0.500150 41 1 0 6.286097 -4.401954 -0.931133 42 1 0 7.345157 -3.186991 -1.152911 43 1 0 7.188942 -3.874237 0.313251 44 1 0 5.031036 -2.292481 -0.120260 45 1 0 -1.540795 0.492319 -1.642594 46 6 0 -3.305301 1.069506 -0.531144 47 1 0 -3.533957 1.542383 0.428507 48 1 0 -3.685761 1.741632 -1.311581 49 6 0 -4.016110 -0.258287 -0.629679 50 6 0 -3.998136 -0.910379 -1.983495 51 1 0 -2.990194 -1.240102 -2.259196 52 1 0 -4.658136 -1.774588 -2.052317 53 1 0 -4.315289 -0.193627 -2.748310 54 6 0 -4.621595 -0.769039 0.455004 55 1 0 -4.610326 -0.185618 1.373503 56 6 0 -5.344219 -2.065010 0.547410 57 1 0 -5.042648 -2.622046 1.435328 58 1 0 -5.207093 -2.699896 -0.325226 59 17 0 -7.131512 -1.821168 0.725017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3186992 0.0842819 0.0748960 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.7078781686 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000006 0.000011 0.000051 Rot= 1.000000 0.000000 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) = -1298.95413117 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 0.10476150D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001159877 0.000983753 -0.000646850 2 6 0.000739105 -0.000502245 0.000167286 3 6 0.000087600 0.000026113 -0.000351491 4 6 -0.000166463 0.000214314 -0.000462960 5 6 -0.000360656 -0.000126135 -0.000113580 6 6 -0.000572867 0.000349848 0.000107139 7 1 -0.000018054 -0.000010775 -0.000014242 8 1 0.000000819 0.000024365 -0.000017915 9 1 0.000012419 0.000020377 0.000007963 10 1 -0.000027268 -0.000016440 -0.000010498 11 1 0.000002722 -0.000012639 -0.000012517 12 1 -0.000040847 0.000004957 -0.000009688 13 6 -0.000530851 0.002766308 0.000525475 14 1 -0.001342642 -0.000806944 0.000111577 15 1 0.000969835 -0.000572350 0.000319415 16 1 -0.000342911 -0.000687804 -0.000995392 17 6 -0.000846276 0.000574825 -0.000305960 18 1 -0.000004151 -0.000007336 -0.000092502 19 1 -0.000095192 0.000034360 0.000034156 20 1 -0.000020745 -0.000062935 0.000118897 21 6 -0.000020563 0.000222654 -0.000161801 22 1 0.000171110 -0.000135289 0.000225290 23 1 0.000027730 -0.000106663 -0.000096332 24 1 -0.000195068 0.000053941 0.000067466 25 6 0.000513525 -0.000462615 0.000174728 26 1 0.000018337 -0.000030146 -0.000014736 27 1 0.000022383 -0.000026174 0.000014051 28 6 0.000522497 -0.000557923 0.000048238 29 1 0.000021869 -0.000021566 -0.000003101 30 1 0.000017863 -0.000029745 0.000003818 31 6 0.000375948 -0.000306942 0.000172150 32 1 0.000017848 -0.000010540 0.000010101 33 6 0.000488409 -0.000442479 0.000131998 34 6 0.000552124 -0.000452466 0.000231548 35 1 0.000024307 -0.000022221 0.000009326 36 1 0.000023640 -0.000011141 0.000008022 37 1 0.000029432 -0.000022164 0.000009317 38 6 0.000232549 -0.000237261 0.000118877 39 1 0.000002726 -0.000009718 0.000001078 40 7 0.000328119 0.000065525 0.000495884 41 1 0.000052444 0.000010725 0.000041750 42 1 0.000035362 -0.000028079 0.000023535 43 1 0.000020725 -0.000000959 -0.000010679 44 1 -0.000181934 0.000173302 0.000065975 45 1 0.000006890 -0.000007943 0.000003669 46 6 0.000237534 -0.000082974 0.000100550 47 1 0.000011167 -0.000004643 0.000002837 48 1 0.000013364 -0.000000956 0.000004151 49 6 0.000112765 -0.000014421 0.000028926 50 6 0.000029925 0.000069957 -0.000014446 51 1 -0.000001934 -0.000003557 -0.000001131 52 1 -0.000000475 0.000008217 -0.000001356 53 1 0.000006758 0.000001677 0.000003900 54 6 0.000087786 -0.000026471 0.000009560 55 1 0.000006136 -0.000001777 0.000001725 56 6 0.000010881 0.000007766 -0.000050532 57 1 0.000002036 -0.000001557 -0.000001849 58 1 -0.000000453 0.000003639 -0.000000604 59 17 0.000092541 0.000247366 -0.000010219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766308 RMS 0.000358665 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 = 0.18879 NET REACTION COORDINATE UP TO THIS POINT = 7.80337 # 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 4.147265 -0.686621 0.854489 2 6 0 1.981211 0.511764 0.480352 3 6 0 2.533760 0.652425 -0.764873 4 6 0 2.534657 -0.501322 -1.716531 5 6 0 3.865098 -1.271643 -1.609203 6 6 0 4.048282 -1.738089 -0.175056 7 1 0 1.457976 -0.425062 0.670653 8 1 0 1.708673 -1.183826 -1.498405 9 1 0 2.406065 -0.139637 -2.741494 10 1 0 3.849729 -2.134625 -2.279081 11 1 0 4.701832 -0.644851 -1.931955 12 1 0 3.274336 -2.462549 0.097002 13 6 0 3.771727 -1.062158 2.247834 14 1 0 2.850450 -1.646855 2.303327 15 1 0 4.584466 -1.707735 2.616891 16 1 0 3.717104 -0.206246 2.915871 17 6 0 5.198283 0.361379 0.740646 18 1 0 4.965262 1.240918 1.343610 19 1 0 6.114277 -0.075370 1.165583 20 1 0 5.421004 0.659779 -0.281806 21 6 0 3.137998 1.924852 -1.264802 22 1 0 2.377400 2.460314 -1.845388 23 1 0 3.472695 2.594607 -0.472880 24 1 0 3.972128 1.733681 -1.945636 25 6 0 1.723002 1.594412 1.480266 26 1 0 1.958291 1.225507 2.485237 27 1 0 2.357007 2.466530 1.304000 28 6 0 0.227901 2.023787 1.495640 29 1 0 -0.387398 1.136495 1.665031 30 1 0 0.097394 2.658829 2.379867 31 6 0 -1.105580 2.302172 -0.627748 32 1 0 -1.402944 2.978031 -1.430261 33 6 0 -0.246424 2.789832 0.282991 34 6 0 0.244505 4.210503 0.184990 35 1 0 1.338887 4.275395 0.179993 36 1 0 -0.120675 4.700936 -0.719073 37 1 0 -0.095648 4.797375 1.045835 38 6 0 -1.771205 0.960268 -0.677504 39 1 0 -1.390427 0.286144 0.095751 40 7 0 6.669095 -3.564812 -0.496595 41 1 0 6.290535 -4.402792 -0.926148 42 1 0 7.348101 -3.187113 -1.149349 43 1 0 7.191583 -3.871593 0.317528 44 1 0 5.022955 -2.287790 -0.114917 45 1 0 -1.539136 0.490252 -1.641677 46 6 0 -3.303308 1.068757 -0.530304 47 1 0 -3.531516 1.541407 0.429558 48 1 0 -3.682932 1.741565 -1.310527 49 6 0 -4.015203 -0.258435 -0.629439 50 6 0 -3.997895 -0.909829 -1.983597 51 1 0 -2.990206 -1.239933 -2.259795 52 1 0 -4.658320 -1.773671 -2.052679 53 1 0 -4.314905 -0.192514 -2.747930 54 6 0 -4.620883 -0.769302 0.455085 55 1 0 -4.608962 -0.186384 1.373903 56 6 0 -5.344147 -2.064977 0.547009 57 1 0 -5.042584 -2.622539 1.434606 58 1 0 -5.207365 -2.699506 -0.325934 59 17 0 -7.131297 -1.820553 0.724980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3191246 0.0843303 0.0749591 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.4784198017 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000085 -0.000007 0.000021 Rot= 1.000000 0.000001 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) = -1298.95429920 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 0.10646879D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001723298 0.000766496 -0.000274712 2 6 0.000720845 -0.000448225 -0.000048679 3 6 0.000069667 0.000003665 -0.000167160 4 6 -0.000192962 0.000278063 -0.000513208 5 6 -0.000348815 -0.000182468 -0.000168946 6 6 -0.001090138 0.000435783 -0.000039136 7 1 0.000032899 0.000013514 0.000014969 8 1 0.000017082 0.000007463 -0.000010587 9 1 0.000010468 -0.000007576 0.000015408 10 1 -0.000004445 0.000016618 0.000004226 11 1 -0.000008297 -0.000007702 -0.000009104 12 1 0.000037667 0.000047920 -0.000019056 13 6 -0.002221913 -0.001973216 -0.001460423 14 1 0.001652984 0.000729113 -0.000167087 15 1 -0.000536038 0.000856070 -0.000070983 16 1 0.000050767 0.001496318 0.001567384 17 6 -0.000696021 0.000600264 -0.000236394 18 1 0.000033773 -0.000090388 -0.000106557 19 1 -0.000131192 0.000167971 -0.000032649 20 1 -0.000011762 -0.000091878 0.000179505 21 6 0.000051522 0.000070011 -0.000076907 22 1 -0.000012667 0.000045236 0.000103475 23 1 0.000017159 -0.000061916 -0.000048713 24 1 -0.000101899 0.000039407 0.000006006 25 6 0.000606907 -0.000550140 0.000149093 26 1 -0.000024865 0.000005886 0.000016843 27 1 -0.000003036 -0.000002074 0.000002610 28 6 0.000570227 -0.000612273 0.000055428 29 1 -0.000004795 -0.000001024 -0.000004291 30 1 -0.000012741 -0.000003548 0.000002614 31 6 0.000401343 -0.000332915 0.000180573 32 1 -0.000005341 0.000006682 -0.000005607 33 6 0.000533901 -0.000471003 0.000151674 34 6 0.000638629 -0.000504973 0.000246677 35 1 -0.000006210 -0.000009711 0.000001462 36 1 0.000001828 0.000006449 0.000005383 37 1 0.000003998 0.000001951 0.000005707 38 6 0.000256057 -0.000262640 0.000125730 39 1 -0.000003158 0.000003777 -0.000000904 40 7 0.000382065 0.000118718 0.000585330 41 1 -0.000006257 -0.000046737 -0.000012822 42 1 0.000027924 -0.000001390 -0.000024134 43 1 0.000006207 0.000000704 0.000023317 44 1 0.000414326 -0.000270135 -0.000013858 45 1 -0.000004096 0.000002798 -0.000002461 46 6 0.000264397 -0.000093143 0.000108192 47 1 -0.000003664 -0.000000088 0.000000526 48 1 -0.000006395 0.000003190 0.000001825 49 6 0.000121590 -0.000013412 0.000031638 50 6 0.000037904 0.000074997 -0.000012409 51 1 -0.000003959 -0.000002148 0.000003120 52 1 -0.000007949 0.000003215 -0.000003643 53 1 0.000001991 0.000003545 -0.000002968 54 6 0.000096726 -0.000028490 0.000013049 55 1 -0.000002211 -0.000002149 -0.000002124 56 6 0.000014674 0.000010100 -0.000050926 57 1 -0.000003717 0.000000299 -0.000003086 58 1 -0.000002826 0.000000415 -0.000002711 59 17 0.000105135 0.000254722 -0.000009517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002221913 RMS 0.000421392 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 = 0.18788 NET REACTION COORDINATE UP TO THIS POINT = 7.99125 # 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 4.135619 -0.680014 0.852047 2 6 0 1.986551 0.508531 0.480725 3 6 0 2.534642 0.652432 -0.766763 4 6 0 2.533633 -0.499459 -1.720251 5 6 0 3.862555 -1.272733 -1.610563 6 6 0 4.042680 -1.736077 -0.175323 7 1 0 1.462272 -0.427898 0.669370 8 1 0 1.705694 -1.180314 -1.504580 9 1 0 2.408183 -0.135760 -2.744858 10 1 0 3.845284 -2.136728 -2.279034 11 1 0 4.700780 -0.648253 -1.933929 12 1 0 3.267856 -2.459718 0.096051 13 6 0 3.762639 -1.056288 2.245994 14 1 0 2.853720 -1.648996 2.304342 15 1 0 4.581098 -1.688094 2.615272 16 1 0 3.704911 -0.198815 2.921099 17 6 0 5.191438 0.365112 0.739261 18 1 0 4.958571 1.245445 1.340654 19 1 0 6.105887 -0.071569 1.165472 20 1 0 5.415213 0.662762 -0.282609 21 6 0 3.137809 1.925520 -1.265242 22 1 0 2.375246 2.462014 -1.842453 23 1 0 3.474215 2.593814 -0.473046 24 1 0 3.969776 1.735649 -1.948833 25 6 0 1.727501 1.590546 1.481344 26 1 0 1.961613 1.221049 2.486277 27 1 0 2.361542 2.462880 1.306307 28 6 0 0.232135 2.019319 1.495921 29 1 0 -0.382757 1.131518 1.664177 30 1 0 0.100884 2.653297 2.380817 31 6 0 -1.102526 2.299777 -0.626469 32 1 0 -1.400096 2.976402 -1.428288 33 6 0 -0.242357 2.786361 0.283963 34 6 0 0.249101 4.206910 0.186752 35 1 0 1.343499 4.271247 0.181409 36 1 0 -0.116245 4.698316 -0.716711 37 1 0 -0.090323 4.793236 1.048271 38 6 0 -1.769265 0.958417 -0.676626 39 1 0 -1.389148 0.283721 0.096456 40 7 0 6.671221 -3.563912 -0.493071 41 1 0 6.294002 -4.403478 -0.920937 42 1 0 7.350219 -3.186859 -1.146294 43 1 0 7.193503 -3.868087 0.322212 44 1 0 5.018565 -2.285700 -0.110952 45 1 0 -1.537663 0.488492 -1.640962 46 6 0 -3.301315 1.068086 -0.529459 47 1 0 -3.529209 1.540469 0.430616 48 1 0 -3.680420 1.741536 -1.309380 49 6 0 -4.014162 -0.258579 -0.629148 50 6 0 -3.997546 -0.909312 -1.983642 51 1 0 -2.990178 -1.240059 -2.260213 52 1 0 -4.658704 -1.772576 -2.053087 53 1 0 -4.314177 -0.191343 -2.747543 54 6 0 -4.620020 -0.769560 0.455225 55 1 0 -4.607639 -0.187107 1.374325 56 6 0 -5.343885 -2.064951 0.546672 57 1 0 -5.042393 -2.623079 1.433926 58 1 0 -5.207539 -2.699114 -0.326614 59 17 0 -7.130863 -1.819951 0.725066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3195122 0.0843831 0.0750241 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.2372307588 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000003 0.000052 0.000087 Rot= 1.000000 0.000007 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) = -1298.95447857 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10688200D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001414622 0.001265572 -0.000299874 2 6 0.000806981 -0.000494880 0.000056779 3 6 0.000111359 -0.000014350 -0.000286148 4 6 -0.000142922 0.000277426 -0.000590421 5 6 -0.000446110 -0.000117431 -0.000151664 6 6 -0.000291026 0.000020765 0.000142900 7 1 -0.000039767 -0.000017614 0.000003245 8 1 0.000024068 0.000002925 0.000009967 9 1 -0.000004053 -0.000007850 0.000035478 10 1 0.000017114 0.000012019 0.000001627 11 1 -0.000002827 -0.000007028 0.000008429 12 1 0.000004272 -0.000063450 -0.000021586 13 6 -0.000028847 0.003650250 0.000565009 14 1 -0.001830140 -0.001054204 0.000016337 15 1 0.001234330 -0.000815047 0.000482203 16 1 -0.000252418 -0.001110393 -0.001271404 17 6 -0.001389131 0.000568329 -0.000057518 18 1 0.000031028 0.000109432 -0.000015473 19 1 0.000105855 -0.000124473 0.000078564 20 1 0.000109429 -0.000018332 -0.000179303 21 6 -0.000085236 0.000111438 -0.000098230 22 1 -0.000000679 0.000006471 0.000095597 23 1 0.000053686 -0.000027484 0.000034940 24 1 -0.000048667 0.000020838 -0.000049809 25 6 0.000582385 -0.000539568 0.000180095 26 1 0.000000460 0.000007392 -0.000027962 27 1 -0.000006545 0.000000569 0.000000030 28 6 0.000572591 -0.000641646 0.000027861 29 1 -0.000003139 0.000008369 -0.000001593 30 1 -0.000001141 -0.000000907 -0.000009209 31 6 0.000406166 -0.000327433 0.000181475 32 1 0.000000708 -0.000000334 0.000002809 33 6 0.000525829 -0.000482825 0.000141186 34 6 0.000645875 -0.000513476 0.000266493 35 1 0.000003636 0.000008133 -0.000004032 36 1 -0.000001404 -0.000001459 0.000003103 37 1 0.000001317 -0.000002717 -0.000004341 38 6 0.000252660 -0.000255753 0.000118613 39 1 0.000000096 0.000001129 -0.000003350 40 7 0.000354578 0.000078059 0.000558014 41 1 0.000034179 0.000031330 0.000028826 42 1 -0.000007118 -0.000027184 0.000022215 43 1 -0.000007361 0.000011767 -0.000022223 44 1 -0.000500812 0.000256237 -0.000043122 45 1 -0.000001299 0.000003288 -0.000002172 46 6 0.000261054 -0.000092282 0.000121475 47 1 -0.000000373 -0.000000216 -0.000001814 48 1 -0.000000952 -0.000001207 -0.000000173 49 6 0.000120883 -0.000014372 0.000033011 50 6 0.000021770 0.000087768 -0.000019867 51 1 -0.000000574 -0.000006347 0.000001569 52 1 0.000001182 0.000006493 0.000000597 53 1 0.000008254 -0.000003249 0.000003076 54 6 0.000099236 -0.000036050 0.000011704 55 1 -0.000000362 0.000001975 -0.000000236 56 6 0.000011148 0.000003992 -0.000067608 57 1 0.000003713 -0.000000502 0.000001093 58 1 0.000002469 0.000001739 0.000002542 59 17 0.000099214 0.000266357 -0.000007731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650250 RMS 0.000447407 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 = 0.18551 NET REACTION COORDINATE UP TO THIS POINT = 8.17676 # 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 4.124389 -0.672151 0.850078 2 6 0 1.992382 0.504773 0.481132 3 6 0 2.535468 0.652271 -0.769042 4 6 0 2.532255 -0.497663 -1.724397 5 6 0 3.859371 -1.273624 -1.611491 6 6 0 4.037103 -1.733920 -0.174969 7 1 0 1.465999 -0.430991 0.667466 8 1 0 1.702487 -1.176772 -1.510674 9 1 0 2.409731 -0.132163 -2.748578 10 1 0 3.841310 -2.138585 -2.278566 11 1 0 4.699195 -0.651395 -1.934991 12 1 0 3.261607 -2.457154 0.096070 13 6 0 3.757604 -1.049941 2.245882 14 1 0 2.846264 -1.648002 2.303685 15 1 0 4.581834 -1.679275 2.615252 16 1 0 3.690642 -0.195281 2.915770 17 6 0 5.183174 0.369987 0.737623 18 1 0 4.954991 1.252348 1.338411 19 1 0 6.095705 -0.071888 1.163829 20 1 0 5.409885 0.666056 -0.284739 21 6 0 3.137305 1.926324 -1.265729 22 1 0 2.371750 2.464899 -1.837501 23 1 0 3.477435 2.591828 -0.472520 24 1 0 3.965830 1.738137 -1.954273 25 6 0 1.732137 1.586356 1.482345 26 1 0 1.965609 1.216704 2.487159 27 1 0 2.365934 2.459039 1.308211 28 6 0 0.236516 2.014410 1.496107 29 1 0 -0.378069 1.126256 1.663467 30 1 0 0.104858 2.647516 2.381530 31 6 0 -1.099454 2.297216 -0.625121 32 1 0 -1.397224 2.974713 -1.426113 33 6 0 -0.238126 2.782559 0.284936 34 6 0 0.253808 4.203032 0.188612 35 1 0 1.348232 4.267346 0.182803 36 1 0 -0.111891 4.695205 -0.714263 37 1 0 -0.085106 4.788721 1.050734 38 6 0 -1.767386 0.956453 -0.675787 39 1 0 -1.387827 0.281026 0.096963 40 7 0 6.673358 -3.563366 -0.489676 41 1 0 6.298065 -4.404758 -0.915492 42 1 0 7.352419 -3.187128 -1.143235 43 1 0 7.195466 -3.864423 0.326874 44 1 0 5.010062 -2.281849 -0.107463 45 1 0 -1.536282 0.486745 -1.640365 46 6 0 -3.299372 1.067391 -0.528586 47 1 0 -3.526853 1.539522 0.431704 48 1 0 -3.677802 1.741503 -1.308242 49 6 0 -4.013289 -0.258672 -0.628927 50 6 0 -3.997359 -0.908670 -1.983783 51 1 0 -2.990316 -1.240241 -2.260640 52 1 0 -4.659269 -1.771313 -2.053583 53 1 0 -4.313397 -0.190025 -2.747273 54 6 0 -4.619359 -0.769801 0.455258 55 1 0 -4.606419 -0.187841 1.374670 56 6 0 -5.343884 -2.064884 0.546175 57 1 0 -5.042393 -2.623544 1.433109 58 1 0 -5.207863 -2.698700 -0.327407 59 17 0 -7.130722 -1.819221 0.724969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3199125 0.0844307 0.0750864 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.9890645175 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000060 -0.000014 0.000024 Rot= 1.000000 -0.000004 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) = -1298.95466707 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 0.11085784D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001526131 0.000962932 -0.000542286 2 6 0.000896061 -0.000639676 0.000112466 3 6 0.000041403 0.000051084 -0.000352346 4 6 -0.000166078 0.000278697 -0.000496793 5 6 -0.000337398 -0.000136222 -0.000048101 6 6 -0.001357534 0.000795401 0.000057905 7 1 -0.000012119 0.000034458 -0.000006740 8 1 -0.000008950 -0.000011568 0.000011115 9 1 0.000009557 0.000009962 0.000000804 10 1 -0.000017888 -0.000020882 -0.000018994 11 1 0.000012377 0.000020502 -0.000006961 12 1 -0.000003971 0.000043497 0.000023524 13 6 -0.002084167 -0.001409326 -0.000893853 14 1 0.001108726 0.000334161 0.000024795 15 1 -0.000397515 0.000390308 -0.000094029 16 1 0.000076405 0.001310774 0.000906361 17 6 -0.000599675 0.000693880 -0.000382673 18 1 -0.000005177 -0.000137696 -0.000081127 19 1 -0.000110033 0.000151798 -0.000019563 20 1 -0.000034717 -0.000067629 0.000191343 21 6 -0.000041856 0.000180376 -0.000122110 22 1 0.000079985 -0.000062753 0.000171173 23 1 0.000009372 -0.000094405 -0.000098023 24 1 -0.000166575 0.000044420 0.000062796 25 6 0.000608449 -0.000527691 0.000124713 26 1 -0.000013237 -0.000002337 0.000010326 27 1 -0.000000970 0.000002106 -0.000004448 28 6 0.000613523 -0.000651401 0.000024072 29 1 -0.000008130 -0.000000674 -0.000001961 30 1 -0.000013523 0.000006165 0.000009974 31 6 0.000416696 -0.000339436 0.000180060 32 1 -0.000004222 0.000003818 -0.000005114 33 6 0.000553013 -0.000500763 0.000132147 34 6 0.000656041 -0.000524828 0.000255510 35 1 -0.000013597 -0.000006832 0.000002558 36 1 -0.000007571 0.000012841 -0.000005889 37 1 -0.000002952 0.000007348 0.000003496 38 6 0.000266774 -0.000267899 0.000114880 39 1 -0.000009156 0.000009308 -0.000007201 40 7 0.000361037 0.000108231 0.000611875 41 1 0.000019948 -0.000005081 0.000007884 42 1 0.000010727 -0.000023523 -0.000001855 43 1 -0.000008325 0.000002972 -0.000032785 44 1 0.000575777 -0.000250702 0.000101353 45 1 -0.000006283 0.000006767 -0.000000738 46 6 0.000276309 -0.000098461 0.000123646 47 1 -0.000005576 0.000000498 -0.000000339 48 1 -0.000008444 0.000004858 -0.000001361 49 6 0.000126911 -0.000014706 0.000036098 50 6 0.000044363 0.000080155 -0.000012673 51 1 -0.000009223 -0.000001448 0.000004655 52 1 -0.000006382 0.000004795 -0.000003645 53 1 0.000002016 0.000000485 -0.000003414 54 6 0.000101816 -0.000033587 0.000013916 55 1 -0.000003883 -0.000001254 -0.000002055 56 6 0.000014456 0.000006413 -0.000057584 57 1 -0.000006282 0.000002181 -0.000002708 58 1 -0.000004586 0.000000411 -0.000002139 59 17 0.000120385 0.000269178 -0.000009937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002084167 RMS 0.000374966 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 = 0.18643 NET REACTION COORDINATE UP TO THIS POINT = 8.36319 # 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 4.113357 -0.665026 0.847415 2 6 0 1.998756 0.500782 0.481972 3 6 0 2.536002 0.652238 -0.771221 4 6 0 2.530968 -0.495916 -1.728092 5 6 0 3.856889 -1.274137 -1.612505 6 6 0 4.030952 -1.730575 -0.174923 7 1 0 1.469809 -0.433924 0.666102 8 1 0 1.699842 -1.173714 -1.515697 9 1 0 2.410896 -0.129057 -2.751941 10 1 0 3.837668 -2.140083 -2.278278 11 1 0 4.697916 -0.653607 -1.936153 12 1 0 3.255331 -2.453688 0.095782 13 6 0 3.747301 -1.045226 2.243830 14 1 0 2.844066 -1.649722 2.304472 15 1 0 4.575448 -1.665882 2.615020 16 1 0 3.677830 -0.185573 2.913517 17 6 0 5.177285 0.373888 0.736110 18 1 0 4.949283 1.257284 1.334915 19 1 0 6.087617 -0.068804 1.164934 20 1 0 5.406325 0.668359 -0.285875 21 6 0 3.136611 1.927053 -1.266089 22 1 0 2.368419 2.467187 -1.832439 23 1 0 3.480111 2.589980 -0.472546 24 1 0 3.961567 1.740422 -1.958786 25 6 0 1.736954 1.582382 1.483304 26 1 0 1.969505 1.213141 2.488326 27 1 0 2.370227 2.455519 1.309653 28 6 0 0.241076 2.009714 1.496197 29 1 0 -0.373526 1.121435 1.662818 30 1 0 0.108742 2.642248 2.381986 31 6 0 -1.096279 2.294696 -0.623888 32 1 0 -1.394529 2.973088 -1.423996 33 6 0 -0.233741 2.778825 0.285731 34 6 0 0.258226 4.199386 0.190261 35 1 0 1.352562 4.264081 0.184362 36 1 0 -0.107873 4.692228 -0.712147 37 1 0 -0.080826 4.784552 1.052720 38 6 0 -1.765439 0.954568 -0.674993 39 1 0 -1.386536 0.278472 0.097441 40 7 0 6.675466 -3.562348 -0.485894 41 1 0 6.300126 -4.404221 -0.910605 42 1 0 7.354593 -3.187349 -1.140149 43 1 0 7.197843 -3.862632 0.330595 44 1 0 5.006022 -2.277448 -0.101423 45 1 0 -1.535048 0.485147 -1.639877 46 6 0 -3.297364 1.066718 -0.527713 47 1 0 -3.524666 1.538679 0.432705 48 1 0 -3.675375 1.741356 -1.307148 49 6 0 -4.012201 -0.258834 -0.628587 50 6 0 -3.996979 -0.908189 -1.983771 51 1 0 -2.990323 -1.240622 -2.260918 52 1 0 -4.659753 -1.770151 -2.053903 53 1 0 -4.312492 -0.188934 -2.746916 54 6 0 -4.618492 -0.770070 0.455420 55 1 0 -4.605304 -0.188480 1.375053 56 6 0 -5.343627 -2.064862 0.545877 57 1 0 -5.042262 -2.623983 1.432546 58 1 0 -5.208033 -2.698396 -0.327976 59 17 0 -7.130255 -1.818553 0.725093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3203408 0.0844853 0.0751531 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.7966117216 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000051 0.000050 0.000071 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) = -1298.95485671 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 0.11382267D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001825831 0.000939810 -0.000353313 2 6 0.000837435 -0.000514871 -0.000025399 3 6 0.000051831 -0.000010665 -0.000199682 4 6 -0.000188884 0.000263748 -0.000492792 5 6 -0.000371340 -0.000094200 -0.000144748 6 6 -0.000036056 -0.000026519 0.000080911 7 1 0.000039257 0.000016676 -0.000002011 8 1 -0.000021229 -0.000016055 -0.000019896 9 1 0.000003672 0.000025406 -0.000034431 10 1 -0.000002944 -0.000001463 -0.000003724 11 1 0.000016542 0.000005922 -0.000014333 12 1 -0.000038348 -0.000009381 -0.000000203 13 6 -0.000156431 0.002379791 0.000413258 14 1 -0.000788227 -0.000335950 -0.000032571 15 1 0.000352052 -0.000058110 0.000087650 16 1 -0.000145573 -0.000947805 -0.000504305 17 6 -0.001142762 0.000435864 -0.000047569 18 1 0.000012167 0.000098456 0.000006678 19 1 -0.000015168 -0.000000436 0.000008101 20 1 0.000006960 -0.000028042 -0.000008295 21 6 -0.000151246 0.000093480 -0.000065366 22 1 -0.000022616 0.000024928 0.000062849 23 1 0.000045893 -0.000008292 0.000026336 24 1 -0.000024336 0.000015175 -0.000073196 25 6 0.000604438 -0.000531982 0.000140623 26 1 0.000008327 -0.000007216 -0.000004851 27 1 0.000027196 -0.000000958 0.000004285 28 6 0.000597969 -0.000632132 -0.000001140 29 1 0.000021861 -0.000022026 -0.000006674 30 1 0.000016501 -0.000019703 0.000001256 31 6 0.000399233 -0.000328874 0.000161512 32 1 0.000013497 -0.000009022 0.000009456 33 6 0.000544326 -0.000491749 0.000108494 34 6 0.000580972 -0.000489622 0.000236564 35 1 0.000021937 -0.000010762 0.000006937 36 1 0.000017075 -0.000010761 0.000006151 37 1 0.000016165 -0.000015285 0.000006128 38 6 0.000241254 -0.000249850 0.000095478 39 1 0.000007426 -0.000011468 0.000002286 40 7 0.000332066 0.000180424 0.000506064 41 1 -0.000021456 -0.000036836 -0.000002786 42 1 -0.000017402 -0.000002183 0.000019886 43 1 0.000043262 -0.000018927 0.000086131 44 1 -0.000558923 0.000245745 -0.000129026 45 1 0.000006426 -0.000007133 0.000002256 46 6 0.000251324 -0.000086236 0.000114523 47 1 0.000011715 -0.000004152 0.000004563 48 1 0.000009759 -0.000000808 0.000004190 49 6 0.000121535 -0.000015163 0.000033541 50 6 0.000028240 0.000077948 -0.000013049 51 1 0.000003519 -0.000005888 -0.000001005 52 1 0.000000616 0.000005692 -0.000000000 53 1 0.000008423 0.000002749 0.000004368 54 6 0.000095754 -0.000034544 0.000008818 55 1 0.000007287 -0.000000394 0.000004914 56 6 0.000013036 0.000005848 -0.000062808 57 1 0.000006428 -0.000005025 0.000000830 58 1 0.000002974 0.000001556 -0.000000604 59 17 0.000102423 0.000281270 -0.000011257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379791 RMS 0.000331011 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 = 0.18827 NET REACTION COORDINATE UP TO THIS POINT = 8.55146 # 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 4.100432 -0.657053 0.845206 2 6 0 2.005163 0.496783 0.482787 3 6 0 2.536673 0.651979 -0.773358 4 6 0 2.529448 -0.494295 -1.731870 5 6 0 3.854147 -1.274656 -1.613625 6 6 0 4.026040 -1.728727 -0.174991 7 1 0 1.474388 -0.437095 0.665047 8 1 0 1.697000 -1.170949 -1.520998 9 1 0 2.411840 -0.125720 -2.755391 10 1 0 3.834325 -2.141211 -2.278509 11 1 0 4.696450 -0.655699 -1.937218 12 1 0 3.249471 -2.451300 0.095066 13 6 0 3.742507 -1.038417 2.243968 14 1 0 2.840927 -1.649193 2.305328 15 1 0 4.577930 -1.652582 2.612092 16 1 0 3.665274 -0.184201 2.915569 17 6 0 5.168923 0.378208 0.734963 18 1 0 4.944728 1.263609 1.332624 19 1 0 6.077177 -0.067898 1.164427 20 1 0 5.400953 0.671222 -0.286778 21 6 0 3.135668 1.927778 -1.266460 22 1 0 2.363560 2.470973 -1.825251 23 1 0 3.485149 2.587026 -0.472007 24 1 0 3.955626 1.742640 -1.966056 25 6 0 1.741817 1.578338 1.484264 26 1 0 1.973498 1.209469 2.489426 27 1 0 2.374675 2.451928 1.311177 28 6 0 0.245648 2.004823 1.496165 29 1 0 -0.368724 1.116248 1.662007 30 1 0 0.112816 2.636668 2.382384 31 6 0 -1.093200 2.292109 -0.622674 32 1 0 -1.391797 2.971411 -1.421880 33 6 0 -0.229409 2.774976 0.286492 34 6 0 0.262551 4.195655 0.191993 35 1 0 1.356869 4.260853 0.186316 36 1 0 -0.103618 4.689009 -0.710114 37 1 0 -0.076865 4.780249 1.054689 38 6 0 -1.763613 0.952627 -0.674267 39 1 0 -1.385298 0.275801 0.097841 40 7 0 6.677617 -3.561986 -0.482760 41 1 0 6.302319 -4.404563 -0.906228 42 1 0 7.356851 -3.188158 -1.137530 43 1 0 7.200046 -3.861192 0.334211 44 1 0 4.998466 -2.273419 -0.099210 45 1 0 -1.533826 0.483426 -1.639410 46 6 0 -3.295475 1.066077 -0.526891 47 1 0 -3.522398 1.537826 0.433717 48 1 0 -3.672910 1.741307 -1.306088 49 6 0 -4.011315 -0.258911 -0.628368 50 6 0 -3.996720 -0.907618 -1.983872 51 1 0 -2.990387 -1.240947 -2.261204 52 1 0 -4.660246 -1.768967 -2.054292 53 1 0 -4.311602 -0.187779 -2.746701 54 6 0 -4.617831 -0.770281 0.455446 55 1 0 -4.604177 -0.189133 1.375368 56 6 0 -5.343598 -2.064777 0.545417 57 1 0 -5.042272 -2.624340 1.431846 58 1 0 -5.208274 -2.698065 -0.328651 59 17 0 -7.130085 -1.817748 0.724942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3207290 0.0845329 0.0752157 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.5602936385 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000038 -0.000003 0.000048 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) = -1298.95504789 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 0.11521440D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001354428 0.001307999 -0.000395209 2 6 0.001022392 -0.000652030 0.000168490 3 6 0.000042625 -0.000005684 -0.000327056 4 6 -0.000174929 0.000224443 -0.000524442 5 6 -0.000349861 -0.000028161 -0.000063955 6 6 -0.001418948 0.000832009 0.000148615 7 1 -0.000028553 -0.000027336 -0.000024873 8 1 -0.000021357 0.000025058 -0.000029363 9 1 0.000009496 0.000012569 0.000010607 10 1 -0.000034390 -0.000019285 -0.000010220 11 1 -0.000012995 -0.000007901 -0.000002568 12 1 0.000004356 0.000000967 -0.000016672 13 6 -0.001539916 -0.000466138 -0.000338342 14 1 0.000584846 0.000062019 0.000100144 15 1 -0.000347009 0.000065419 -0.000101973 16 1 0.000085372 0.000707349 0.000153461 17 6 -0.000894061 0.000673525 -0.000191331 18 1 -0.000043591 -0.000044563 -0.000026642 19 1 -0.000064340 0.000000877 0.000008312 20 1 -0.000021559 0.000025889 -0.000060621 21 6 -0.000023922 0.000212418 -0.000169475 22 1 0.000116284 -0.000078019 0.000178358 23 1 -0.000046559 -0.000131520 -0.000179174 24 1 -0.000229037 0.000088810 0.000120029 25 6 0.000630046 -0.000480240 0.000130448 26 1 0.000031579 -0.000025029 -0.000004111 27 1 0.000026615 -0.000027010 0.000013084 28 6 0.000617923 -0.000625884 -0.000010418 29 1 0.000031395 -0.000029658 -0.000009306 30 1 0.000016506 -0.000034657 0.000006771 31 6 0.000402463 -0.000340593 0.000148568 32 1 0.000013586 -0.000006944 0.000007780 33 6 0.000554597 -0.000489786 0.000090387 34 6 0.000575660 -0.000486003 0.000214292 35 1 0.000014398 -0.000025704 0.000015160 36 1 0.000022202 -0.000009867 0.000006370 37 1 0.000021445 -0.000020759 0.000015786 38 6 0.000248782 -0.000261036 0.000095718 39 1 0.000002670 -0.000009040 -0.000001738 40 7 0.000339313 0.000097542 0.000544680 41 1 0.000011770 -0.000005753 0.000018273 42 1 0.000004406 -0.000003512 0.000013737 43 1 -0.000004439 0.000013146 0.000010976 44 1 0.000489998 -0.000224007 0.000174088 45 1 0.000005100 -0.000008454 0.000002801 46 6 0.000258725 -0.000091239 0.000108001 47 1 0.000012234 -0.000006047 0.000006195 48 1 0.000012206 0.000003327 0.000006871 49 6 0.000124244 -0.000016023 0.000035875 50 6 0.000051472 0.000060525 -0.000002832 51 1 -0.000005077 0.000001241 -0.000000394 52 1 -0.000006364 0.000007298 -0.000005377 53 1 0.000003307 0.000008985 -0.000001347 54 6 0.000098262 -0.000028342 0.000016145 55 1 0.000005752 -0.000006595 -0.000000742 56 6 0.000016867 0.000008229 -0.000042254 57 1 -0.000005470 -0.000000368 -0.000007570 58 1 -0.000005338 0.000002970 -0.000006943 59 17 0.000123247 0.000280571 -0.000015077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539916 RMS 0.000317168 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 = 0.18971 NET REACTION COORDINATE UP TO THIS POINT = 8.74117 # 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 4.089177 -0.649032 0.842900 2 6 0 2.012359 0.492348 0.483903 3 6 0 2.537170 0.651751 -0.775613 4 6 0 2.527913 -0.492639 -1.735733 5 6 0 3.851480 -1.274869 -1.614391 6 6 0 4.019785 -1.724731 -0.174508 7 1 0 1.478437 -0.440336 0.663666 8 1 0 1.694087 -1.167999 -1.526272 9 1 0 2.412753 -0.122639 -2.758854 10 1 0 3.830872 -2.142511 -2.277889 11 1 0 4.694825 -0.657460 -1.938235 12 1 0 3.244144 -2.448387 0.094813 13 6 0 3.733869 -1.034690 2.242220 14 1 0 2.837850 -1.651155 2.305632 15 1 0 4.572409 -1.643228 2.611472 16 1 0 3.653804 -0.176656 2.911406 17 6 0 5.162110 0.382881 0.733785 18 1 0 4.939617 1.269641 1.329848 19 1 0 6.067919 -0.066091 1.165361 20 1 0 5.397047 0.673930 -0.288134 21 6 0 3.134521 1.928472 -1.266995 22 1 0 2.359576 2.473058 -1.819750 23 1 0 3.486939 2.585047 -0.472500 24 1 0 3.950614 1.745767 -1.970734 25 6 0 1.747001 1.574307 1.485216 26 1 0 1.977767 1.205982 2.490609 27 1 0 2.379545 2.448217 1.312699 28 6 0 0.250501 1.999963 1.495936 29 1 0 -0.363571 1.111000 1.660845 30 1 0 0.116879 2.630934 2.382700 31 6 0 -1.090051 2.289507 -0.621601 32 1 0 -1.389147 2.969738 -1.419861 33 6 0 -0.224976 2.771163 0.287066 34 6 0 0.266825 4.192003 0.193547 35 1 0 1.361091 4.257575 0.188305 36 1 0 -0.099326 4.685975 -0.708256 37 1 0 -0.073006 4.775946 1.056547 38 6 0 -1.761706 0.950666 -0.673594 39 1 0 -1.384022 0.273187 0.098223 40 7 0 6.679528 -3.561138 -0.479074 41 1 0 6.303615 -4.403777 -0.901857 42 1 0 7.358653 -3.188280 -1.134497 43 1 0 7.202347 -3.860291 0.337595 44 1 0 4.994118 -2.268155 -0.092373 45 1 0 -1.532608 0.481643 -1.638988 46 6 0 -3.293493 1.065403 -0.526068 47 1 0 -3.520052 1.536930 0.434737 48 1 0 -3.670449 1.741248 -1.304978 49 6 0 -4.010299 -0.259052 -0.628054 50 6 0 -3.996360 -0.907156 -1.983863 51 1 0 -2.990379 -1.241271 -2.261473 52 1 0 -4.660698 -1.767856 -2.054640 53 1 0 -4.310717 -0.186697 -2.746345 54 6 0 -4.617020 -0.770500 0.455606 55 1 0 -4.602997 -0.189745 1.375762 56 6 0 -5.343413 -2.064694 0.545125 57 1 0 -5.042214 -2.624754 1.431267 58 1 0 -5.208510 -2.697666 -0.329242 59 17 0 -7.129695 -1.816986 0.725016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3211612 0.0845871 0.0752829 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1944.3949992975 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000058 0.000013 0.000054 Rot= 1.000000 -0.000001 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) = -1298.95524499 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11609242D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001940864 0.000851410 -0.000376708 2 6 0.000940577 -0.000600329 0.000056151 3 6 -0.000007795 -0.000002503 -0.000274066 4 6 -0.000244953 0.000257962 -0.000458027 5 6 -0.000297028 -0.000074396 -0.000119747 6 6 0.000022434 0.000041116 -0.000000204 7 1 0.000074075 0.000034506 -0.000012548 8 1 -0.000016478 0.000028824 -0.000044972 9 1 0.000022450 0.000030860 -0.000039424 10 1 -0.000028580 0.000009293 0.000020138 11 1 -0.000006806 -0.000017310 -0.000005203 12 1 -0.000133065 0.000046790 0.000041809 13 6 -0.000409348 0.001450845 0.000313412 14 1 -0.000312695 -0.000038915 0.000023509 15 1 -0.000075410 0.000135368 -0.000143735 16 1 -0.000067256 -0.000548163 -0.000119446 17 6 -0.000856442 0.000481703 -0.000122121 18 1 -0.000028539 0.000055878 0.000007322 19 1 -0.000121872 0.000079049 -0.000041979 20 1 -0.000081649 0.000018750 0.000102120 21 6 -0.000278248 0.000006051 -0.000060659 22 1 -0.000087903 0.000036468 -0.000002027 23 1 0.000085529 0.000088371 0.000137090 24 1 0.000041990 -0.000014239 -0.000145308 25 6 0.000646975 -0.000522639 0.000124756 26 1 0.000026326 -0.000021256 0.000000197 27 1 0.000038254 -0.000019556 0.000008761 28 6 0.000638309 -0.000643871 -0.000028577 29 1 0.000045961 -0.000035626 -0.000013013 30 1 0.000030115 -0.000045354 -0.000005231 31 6 0.000402718 -0.000337805 0.000141375 32 1 0.000020362 -0.000014256 0.000016462 33 6 0.000567704 -0.000501750 0.000081182 34 6 0.000558087 -0.000483472 0.000220130 35 1 0.000032509 -0.000022044 0.000012717 36 1 0.000031903 -0.000022233 0.000013642 37 1 0.000028865 -0.000032331 0.000009862 38 6 0.000241783 -0.000257215 0.000081734 39 1 0.000012723 -0.000020611 0.000003895 40 7 0.000293018 0.000111905 0.000508930 41 1 -0.000003239 -0.000005422 0.000023251 42 1 0.000005679 0.000017165 0.000018813 43 1 0.000016365 0.000011815 0.000059627 44 1 -0.000538286 0.000274553 -0.000110983 45 1 0.000010222 -0.000013795 0.000002801 46 6 0.000253039 -0.000088058 0.000108185 47 1 0.000019636 -0.000008211 0.000007506 48 1 0.000019679 -0.000002638 0.000009207 49 6 0.000123721 -0.000016031 0.000034223 50 6 0.000035411 0.000070153 -0.000009203 51 1 0.000003215 -0.000004210 -0.000002967 52 1 -0.000000016 0.000008595 -0.000001012 53 1 0.000008401 0.000005699 0.000005739 54 6 0.000097843 -0.000031598 0.000012470 55 1 0.000010828 -0.000004377 0.000004778 56 6 0.000015408 0.000007860 -0.000055490 57 1 0.000004421 -0.000005461 -0.000002959 58 1 0.000000812 0.000003373 -0.000002110 59 17 0.000109122 0.000291311 -0.000014079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940864 RMS 0.000286755 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 = 0.19004 NET REACTION COORDINATE UP TO THIS POINT = 8.93121 # 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 4.075946 -0.640938 0.840597 2 6 0 2.019626 0.487970 0.485165 3 6 0 2.537505 0.651560 -0.777877 4 6 0 2.526354 -0.490933 -1.739355 5 6 0 3.849002 -1.275080 -1.615315 6 6 0 4.014997 -1.722535 -0.174561 7 1 0 1.483559 -0.443620 0.663002 8 1 0 1.691370 -1.165189 -1.531337 9 1 0 2.413835 -0.119470 -2.762187 10 1 0 3.827569 -2.143253 -2.277949 11 1 0 4.693463 -0.659140 -1.939104 12 1 0 3.237510 -2.444836 0.094308 13 6 0 3.727963 -1.028535 2.242239 14 1 0 2.833889 -1.649349 2.307881 15 1 0 4.572190 -1.632522 2.606563 16 1 0 3.644480 -0.174504 2.914786 17 6 0 5.154452 0.387062 0.732933 18 1 0 4.934696 1.275331 1.327849 19 1 0 6.058010 -0.064359 1.165444 20 1 0 5.391813 0.677230 -0.288325 21 6 0 3.133043 1.929219 -1.267453 22 1 0 2.353779 2.476759 -1.812150 23 1 0 3.492203 2.582080 -0.472008 24 1 0 3.943635 1.747898 -1.978786 25 6 0 1.752135 1.570335 1.486162 26 1 0 1.981960 1.202746 2.491823 27 1 0 2.384182 2.444685 1.314036 28 6 0 0.255305 1.995023 1.495610 29 1 0 -0.358473 1.105716 1.659638 30 1 0 0.120971 2.625208 2.382826 31 6 0 -1.087001 2.286925 -0.620537 32 1 0 -1.386647 2.968129 -1.417776 33 6 0 -0.220576 2.767310 0.287603 34 6 0 0.270964 4.188363 0.195149 35 1 0 1.365189 4.254581 0.190286 36 1 0 -0.095224 4.682851 -0.706370 37 1 0 -0.069421 4.771637 1.058375 38 6 0 -1.759894 0.948726 -0.672986 39 1 0 -1.382757 0.270535 0.098484 40 7 0 6.681582 -3.560803 -0.476124 41 1 0 6.305765 -4.403849 -0.898179 42 1 0 7.361147 -3.188924 -1.131609 43 1 0 7.203961 -3.859268 0.341112 44 1 0 4.986894 -2.263776 -0.089910 45 1 0 -1.531489 0.479931 -1.638665 46 6 0 -3.291606 1.064755 -0.525274 47 1 0 -3.517764 1.536066 0.435727 48 1 0 -3.668048 1.741176 -1.303927 49 6 0 -4.009390 -0.259148 -0.627806 50 6 0 -3.996065 -0.906645 -1.983915 51 1 0 -2.990410 -1.241629 -2.261722 52 1 0 -4.661151 -1.766738 -2.054968 53 1 0 -4.309833 -0.185631 -2.746094 54 6 0 -4.616327 -0.770700 0.455679 55 1 0 -4.601877 -0.190362 1.376099 56 6 0 -5.343340 -2.064601 0.544736 57 1 0 -5.042209 -2.625095 1.430642 58 1 0 -5.208720 -2.697328 -0.329844 59 17 0 -7.129466 -1.816183 0.724911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3215519 0.0846358 0.0753464 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.1745298790 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000049 0.000009 0.000058 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) = -1298.95544814 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 0.11631381D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001496691 0.001315764 -0.000268909 2 6 0.001152501 -0.000659479 0.000121556 3 6 0.000037072 -0.000020006 -0.000247240 4 6 -0.000183466 0.000205786 -0.000539786 5 6 -0.000380848 0.000011864 -0.000080115 6 6 -0.001450469 0.000772394 0.000129583 7 1 -0.000010556 -0.000045608 -0.000029089 8 1 -0.000040425 0.000024232 -0.000054470 9 1 0.000009245 0.000030371 -0.000026255 10 1 -0.000040160 -0.000023777 -0.000008759 11 1 -0.000013768 -0.000014030 -0.000006606 12 1 0.000047283 0.000009888 -0.000056235 13 6 -0.001003206 0.000211056 0.000021258 14 1 0.000318877 0.000104347 0.000064817 15 1 -0.000409441 0.000067739 -0.000154541 16 1 0.000082195 0.000113715 -0.000113369 17 6 -0.001133480 0.000623234 -0.000030643 18 1 -0.000056331 0.000048997 0.000027243 19 1 -0.000026515 -0.000068678 0.000015335 20 1 -0.000030931 0.000088944 -0.000170841 21 6 -0.000030530 0.000250348 -0.000171739 22 1 0.000110641 -0.000066257 0.000160151 23 1 -0.000100418 -0.000156322 -0.000246318 24 1 -0.000252940 0.000104494 0.000145277 25 6 0.000679147 -0.000499162 0.000132814 26 1 0.000050768 -0.000033704 0.000004612 27 1 0.000050377 -0.000030170 0.000016133 28 6 0.000658845 -0.000652397 -0.000055718 29 1 0.000052360 -0.000052008 -0.000013908 30 1 0.000035742 -0.000053763 0.000005588 31 6 0.000406637 -0.000345249 0.000130697 32 1 0.000024572 -0.000015790 0.000019359 33 6 0.000580754 -0.000508325 0.000059424 34 6 0.000554729 -0.000483607 0.000198918 35 1 0.000034817 -0.000031463 0.000020043 36 1 0.000036942 -0.000025493 0.000015634 37 1 0.000034351 -0.000039294 0.000019444 38 6 0.000248091 -0.000265040 0.000076672 39 1 0.000011097 -0.000022976 0.000001384 40 7 0.000285855 0.000081550 0.000509802 41 1 0.000010558 -0.000006706 0.000028511 42 1 0.000027383 0.000014658 0.000019450 43 1 0.000002544 0.000028620 0.000031857 44 1 0.000384043 -0.000199849 0.000196369 45 1 0.000011083 -0.000015898 0.000004679 46 6 0.000258494 -0.000092732 0.000104006 47 1 0.000022552 -0.000008949 0.000010414 48 1 0.000022569 0.000001944 0.000010142 49 6 0.000126320 -0.000018895 0.000035864 50 6 0.000049975 0.000055268 -0.000001437 51 1 -0.000002713 0.000000878 -0.000002827 52 1 -0.000004208 0.000009862 -0.000004422 53 1 0.000005497 0.000011926 0.000001166 54 6 0.000099440 -0.000028479 0.000015837 55 1 0.000011270 -0.000007636 0.000002466 56 6 0.000017593 0.000010442 -0.000040601 57 1 -0.000002651 -0.000002768 -0.000007835 58 1 -0.000003972 0.000003198 -0.000008248 59 17 0.000121501 0.000292994 -0.000016593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001496691 RMS 0.000306503 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 = 0.19078 NET REACTION COORDINATE UP TO THIS POINT = 9.12199 # 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 4.063887 -0.632524 0.838595 2 6 0 2.027474 0.483310 0.486446 3 6 0 2.538009 0.651282 -0.780131 4 6 0 2.524717 -0.489276 -1.743321 5 6 0 3.846279 -1.275171 -1.616003 6 6 0 4.008593 -1.718484 -0.173957 7 1 0 1.488017 -0.446955 0.661737 8 1 0 1.688357 -1.162321 -1.536865 9 1 0 2.414788 -0.116230 -2.765772 10 1 0 3.824248 -2.144420 -2.277271 11 1 0 4.691794 -0.660727 -1.939957 12 1 0 3.232558 -2.442410 0.093728 13 6 0 3.721410 -1.024854 2.241228 14 1 0 2.830733 -1.649592 2.308344 15 1 0 4.568222 -1.625722 2.603796 16 1 0 3.636234 -0.170537 2.913673 17 6 0 5.146841 0.391954 0.732174 18 1 0 4.930088 1.281518 1.326324 19 1 0 6.048113 -0.063412 1.165664 20 1 0 5.386883 0.680903 -0.289252 21 6 0 3.131452 1.929974 -1.268144 22 1 0 2.349152 2.478449 -1.806834 23 1 0 3.492869 2.580492 -0.472974 24 1 0 3.938197 1.751472 -1.983440 25 6 0 1.757540 1.566302 1.487100 26 1 0 1.986402 1.199463 2.493071 27 1 0 2.389268 2.441003 1.315536 28 6 0 0.260338 1.990029 1.495103 29 1 0 -0.353025 1.100235 1.658117 30 1 0 0.125115 2.619248 2.382908 31 6 0 -1.083917 2.284329 -0.619583 32 1 0 -1.384154 2.966523 -1.415767 33 6 0 -0.216097 2.763444 0.287991 34 6 0 0.275103 4.184735 0.196626 35 1 0 1.369286 4.251503 0.192269 36 1 0 -0.091080 4.679819 -0.704576 37 1 0 -0.065811 4.767222 1.060189 38 6 0 -1.758045 0.946767 -0.672459 39 1 0 -1.381465 0.267871 0.098661 40 7 0 6.683299 -3.560139 -0.472756 41 1 0 6.307191 -4.403320 -0.894334 42 1 0 7.363105 -3.189086 -1.128509 43 1 0 7.205810 -3.858497 0.344422 44 1 0 4.982143 -2.258255 -0.082843 45 1 0 -1.530370 0.478180 -1.638416 46 6 0 -3.289673 1.064092 -0.524498 47 1 0 -3.515371 1.535162 0.436730 48 1 0 -3.665649 1.741144 -1.302835 49 6 0 -4.008434 -0.259270 -0.627525 50 6 0 -3.995740 -0.906190 -1.983924 51 1 0 -2.990430 -1.242006 -2.261960 52 1 0 -4.661642 -1.765628 -2.055313 53 1 0 -4.308927 -0.184570 -2.745783 54 6 0 -4.615573 -0.770888 0.455812 55 1 0 -4.600713 -0.190947 1.376472 56 6 0 -5.343210 -2.064488 0.544432 57 1 0 -5.042199 -2.625450 1.430074 58 1 0 -5.208961 -2.696931 -0.330416 59 17 0 -7.129151 -1.815383 0.724914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3219678 0.0846883 0.0754130 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.0088414924 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000050 -0.000008 0.000053 Rot= 1.000000 -0.000007 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) = -1298.95566043 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11665693D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001945398 0.001081482 -0.000312144 2 6 0.001120287 -0.000708767 0.000153757 3 6 -0.000047858 0.000011470 -0.000368710 4 6 -0.000261541 0.000291286 -0.000494044 5 6 -0.000295733 -0.000034724 -0.000071815 6 6 -0.000021698 0.000129298 0.000053535 7 1 0.000078445 0.000033444 -0.000025874 8 1 -0.000020787 0.000051357 -0.000059796 9 1 0.000027704 0.000029129 -0.000030981 10 1 -0.000046347 0.000007929 0.000026000 11 1 -0.000021586 -0.000025624 0.000000666 12 1 -0.000192123 0.000047548 0.000063558 13 6 -0.000675454 0.000790857 0.000220039 14 1 -0.000060213 0.000106152 0.000080308 15 1 -0.000255147 0.000118745 -0.000220844 16 1 0.000011537 -0.000229450 -0.000020163 17 6 -0.000838749 0.000546786 -0.000116323 18 1 -0.000067373 0.000031990 0.000022038 19 1 -0.000152800 0.000081472 -0.000063619 20 1 -0.000112585 0.000061155 0.000072891 21 6 -0.000378347 -0.000011884 -0.000111938 22 1 -0.000101430 0.000021208 -0.000023620 23 1 0.000101381 0.000129851 0.000183096 24 1 0.000049082 -0.000011418 -0.000159882 25 6 0.000701657 -0.000527130 0.000123205 26 1 0.000049160 -0.000035312 0.000000969 27 1 0.000051969 -0.000033923 0.000014813 28 6 0.000695340 -0.000679908 -0.000064906 29 1 0.000064018 -0.000051906 -0.000018535 30 1 0.000041096 -0.000062553 -0.000004882 31 6 0.000417058 -0.000353242 0.000129480 32 1 0.000026143 -0.000017978 0.000022410 33 6 0.000605008 -0.000530172 0.000052017 34 6 0.000560180 -0.000495656 0.000207267 35 1 0.000040561 -0.000030759 0.000018128 36 1 0.000041564 -0.000029840 0.000017393 37 1 0.000038386 -0.000045133 0.000015759 38 6 0.000249810 -0.000268649 0.000067521 39 1 0.000015370 -0.000026278 0.000001880 40 7 0.000295925 0.000082360 0.000485336 41 1 0.000008823 0.000013778 0.000039835 42 1 -0.000003162 0.000018556 0.000034396 43 1 -0.000003978 0.000029651 0.000051498 44 1 -0.000541981 0.000285140 -0.000095302 45 1 0.000013148 -0.000018245 0.000003750 46 6 0.000261522 -0.000093082 0.000105705 47 1 0.000026368 -0.000011109 0.000010263 48 1 0.000026574 -0.000002093 0.000012126 49 6 0.000128129 -0.000018722 0.000035746 50 6 0.000041143 0.000061850 -0.000005965 51 1 0.000000580 -0.000002083 -0.000004126 52 1 -0.000000322 0.000011820 -0.000002343 53 1 0.000008579 0.000008525 0.000005865 54 6 0.000100899 -0.000029891 0.000015027 55 1 0.000013750 -0.000007181 0.000004526 56 6 0.000016663 0.000010005 -0.000048138 57 1 0.000002161 -0.000005314 -0.000005753 58 1 -0.000001075 0.000004155 -0.000004902 59 17 0.000115667 0.000301027 -0.000016202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945398 RMS 0.000287614 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 = 0.19088 NET REACTION COORDINATE UP TO THIS POINT = 9.31287 # 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 4.050886 -0.624138 0.836588 2 6 0 2.035598 0.478615 0.487962 3 6 0 2.538051 0.651252 -0.782642 4 6 0 2.523122 -0.487393 -1.746977 5 6 0 3.843821 -1.275144 -1.616495 6 6 0 4.003806 -1.715876 -0.173590 7 1 0 1.493372 -0.450263 0.660970 8 1 0 1.685550 -1.159268 -1.542079 9 1 0 2.416163 -0.113125 -2.769188 10 1 0 3.820758 -2.144998 -2.276816 11 1 0 4.690419 -0.662250 -1.940549 12 1 0 3.225459 -2.438071 0.093778 13 6 0 3.715010 -1.019867 2.241110 14 1 0 2.825257 -1.646220 2.311139 15 1 0 4.565007 -1.619589 2.597739 16 1 0 3.630655 -0.167935 2.916755 17 6 0 5.139468 0.396340 0.731618 18 1 0 4.925184 1.286892 1.325167 19 1 0 6.038623 -0.061497 1.165389 20 1 0 5.381170 0.684900 -0.289253 21 6 0 3.129516 1.930832 -1.268845 22 1 0 2.342989 2.481589 -1.799900 23 1 0 3.497283 2.578008 -0.472787 24 1 0 3.930922 1.753854 -1.991366 25 6 0 1.762916 1.562363 1.488015 26 1 0 1.990855 1.196349 2.494286 27 1 0 2.394256 2.437431 1.316905 28 6 0 0.265346 1.985030 1.494493 29 1 0 -0.347529 1.094718 1.656459 30 1 0 0.129244 2.613247 2.382875 31 6 0 -1.080928 2.281780 -0.618662 32 1 0 -1.381802 2.964995 -1.413737 33 6 0 -0.211680 2.759607 0.288323 34 6 0 0.279135 4.181155 0.198091 35 1 0 1.373285 4.248516 0.194200 36 1 0 -0.087039 4.676816 -0.702800 37 1 0 -0.062297 4.762833 1.061985 38 6 0 -1.756261 0.944846 -0.671994 39 1 0 -1.380172 0.265232 0.098739 40 7 0 6.685151 -3.559831 -0.470052 41 1 0 6.309688 -4.403654 -0.890891 42 1 0 7.365569 -3.189548 -1.125523 43 1 0 7.206728 -3.856998 0.348168 44 1 0 4.974656 -2.253845 -0.080139 45 1 0 -1.529314 0.476489 -1.638242 46 6 0 -3.287802 1.063436 -0.523740 47 1 0 -3.512996 1.534248 0.437729 48 1 0 -3.663304 1.741102 -1.301761 49 6 0 -4.007535 -0.259382 -0.627268 50 6 0 -3.995449 -0.905730 -1.983949 51 1 0 -2.990472 -1.242388 -2.262196 52 1 0 -4.662109 -1.764544 -2.055630 53 1 0 -4.308051 -0.183547 -2.745504 54 6 0 -4.614873 -0.771076 0.455919 55 1 0 -4.599556 -0.191548 1.376835 56 6 0 -5.343118 -2.064387 0.544104 57 1 0 -5.042183 -2.625791 1.429497 58 1 0 -5.209172 -2.696567 -0.330977 59 17 0 -7.128896 -1.814612 0.724862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3223553 0.0847376 0.0754769 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.7998046124 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000062 0.000007 0.000054 Rot= 1.000000 -0.000009 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) = -1298.95588282 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 0.11575007D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001754549 0.001256003 -0.000258612 2 6 0.001335693 -0.000727544 0.000099641 3 6 0.000013734 -0.000005863 -0.000234076 4 6 -0.000223605 0.000228709 -0.000570536 5 6 -0.000403983 0.000018402 -0.000073025 6 6 -0.001593146 0.000829294 0.000081384 7 1 0.000013116 -0.000035680 -0.000029351 8 1 -0.000041542 0.000028231 -0.000064535 9 1 0.000016032 0.000038570 -0.000050839 10 1 -0.000041986 -0.000016662 -0.000001909 11 1 -0.000017916 -0.000018461 -0.000001755 12 1 0.000059424 0.000034133 -0.000067299 13 6 -0.000780628 0.000593243 0.000198326 14 1 0.000134075 0.000160258 0.000049779 15 1 -0.000351257 0.000059134 -0.000168824 16 1 0.000084182 -0.000193023 -0.000158158 17 6 -0.001239743 0.000654547 0.000003164 18 1 -0.000054988 0.000083601 0.000048662 19 1 -0.000004423 -0.000085700 0.000023783 20 1 -0.000058883 0.000117433 -0.000143615 21 6 -0.000078871 0.000268383 -0.000155855 22 1 0.000068790 -0.000038507 0.000127015 23 1 -0.000133576 -0.000155444 -0.000265581 24 1 -0.000229964 0.000100284 0.000123043 25 6 0.000763749 -0.000548026 0.000138873 26 1 0.000055144 -0.000033828 0.000007067 27 1 0.000058032 -0.000032266 0.000016532 28 6 0.000734765 -0.000718211 -0.000094583 29 1 0.000063271 -0.000058504 -0.000019582 30 1 0.000042022 -0.000063968 -0.000000177 31 6 0.000428437 -0.000366253 0.000123455 32 1 0.000025785 -0.000017451 0.000022486 33 6 0.000634898 -0.000550876 0.000043372 34 6 0.000580856 -0.000514696 0.000203126 35 1 0.000040869 -0.000032476 0.000019930 36 1 0.000041099 -0.000030021 0.000018989 37 1 0.000037843 -0.000046381 0.000019063 38 6 0.000259169 -0.000280169 0.000061334 39 1 0.000014983 -0.000028159 0.000001598 40 7 0.000256586 0.000061166 0.000502407 41 1 0.000022577 0.000010511 0.000040667 42 1 0.000036164 0.000015245 0.000025440 43 1 -0.000002480 0.000040156 0.000023141 44 1 0.000419550 -0.000211139 0.000228155 45 1 0.000011984 -0.000018158 0.000002559 46 6 0.000271819 -0.000098508 0.000107329 47 1 0.000026380 -0.000010572 0.000011317 48 1 0.000025346 0.000000670 0.000012083 49 6 0.000132351 -0.000020741 0.000037117 50 6 0.000047197 0.000058830 -0.000002646 51 1 -0.000000703 -0.000000756 -0.000003550 52 1 -0.000003994 0.000010327 -0.000003790 53 1 0.000006686 0.000012088 0.000002776 54 6 0.000104383 -0.000030144 0.000016686 55 1 0.000013156 -0.000007750 0.000003693 56 6 0.000017807 0.000011276 -0.000044131 57 1 -0.000000850 -0.000003916 -0.000007265 58 1 -0.000003113 0.000003757 -0.000007339 59 17 0.000122250 0.000305602 -0.000016959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754549 RMS 0.000329790 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 = 0.19117 NET REACTION COORDINATE UP TO THIS POINT = 9.50404 # 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 4.038326 -0.615789 0.834794 2 6 0 2.044075 0.473825 0.489328 3 6 0 2.538465 0.651089 -0.785003 4 6 0 2.521446 -0.485645 -1.750969 5 6 0 3.841150 -1.275126 -1.617048 6 6 0 3.997157 -1.711835 -0.172932 7 1 0 1.498257 -0.453540 0.659736 8 1 0 1.682546 -1.156342 -1.547685 9 1 0 2.417333 -0.109885 -2.772881 10 1 0 3.817558 -2.145915 -2.276119 11 1 0 4.688797 -0.663651 -1.941010 12 1 0 3.220280 -2.435686 0.093015 13 6 0 3.709714 -1.016146 2.240832 14 1 0 2.821178 -1.643911 2.312701 15 1 0 4.561600 -1.615614 2.592744 16 1 0 3.626153 -0.166222 2.918562 17 6 0 5.131776 0.401024 0.731211 18 1 0 4.920997 1.292442 1.324876 19 1 0 6.028884 -0.061213 1.165108 20 1 0 5.375463 0.689584 -0.289510 21 6 0 3.127544 1.931719 -1.269751 22 1 0 2.337773 2.482967 -1.795085 23 1 0 3.496837 2.576980 -0.474148 24 1 0 3.925282 1.757765 -1.996102 25 6 0 1.768447 1.558378 1.488897 26 1 0 1.995422 1.193253 2.495515 27 1 0 2.399422 2.433841 1.318375 28 6 0 0.270487 1.979971 1.493753 29 1 0 -0.341892 1.089107 1.654607 30 1 0 0.133377 2.607136 2.382751 31 6 0 -1.077946 2.279251 -0.617809 32 1 0 -1.379520 2.963520 -1.411726 33 6 0 -0.207213 2.755754 0.288566 34 6 0 0.283135 4.177592 0.199491 35 1 0 1.377242 4.245615 0.196069 36 1 0 -0.083104 4.673862 -0.701042 37 1 0 -0.058849 4.758393 1.063760 38 6 0 -1.754482 0.942938 -0.671611 39 1 0 -1.378860 0.262581 0.098703 40 7 0 6.686636 -3.559210 -0.466993 41 1 0 6.311158 -4.403149 -0.887519 42 1 0 7.367546 -3.189622 -1.122413 43 1 0 7.208120 -3.856212 0.351304 44 1 0 4.969920 -2.248230 -0.072526 45 1 0 -1.528318 0.474850 -1.638183 46 6 0 -3.285933 1.062784 -0.523001 47 1 0 -3.510600 1.533323 0.438725 48 1 0 -3.661024 1.741089 -1.300666 49 6 0 -4.006627 -0.259499 -0.627010 50 6 0 -3.995157 -0.905289 -1.983970 51 1 0 -2.990519 -1.242801 -2.262418 52 1 0 -4.662629 -1.763450 -2.055968 53 1 0 -4.307155 -0.182515 -2.745221 54 6 0 -4.614160 -0.771257 0.456035 55 1 0 -4.598413 -0.192124 1.377192 56 6 0 -5.343009 -2.064277 0.543795 57 1 0 -5.042179 -2.626124 1.428941 58 1 0 -5.209396 -2.696189 -0.331531 59 17 0 -7.128619 -1.813851 0.724833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3227514 0.0847881 0.0755426 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.6169950249 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000045 -0.000014 0.000058 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) = -1298.95611804 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 0.11289789D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002091975 0.001384099 -0.000219060 2 6 0.001365055 -0.000813414 0.000211911 3 6 -0.000072660 0.000036481 -0.000448682 4 6 -0.000276176 0.000343630 -0.000565975 5 6 -0.000342081 0.000013409 -0.000018987 6 6 -0.000002141 0.000132865 0.000183082 7 1 0.000066264 0.000026063 -0.000033585 8 1 -0.000027258 0.000053858 -0.000065172 9 1 0.000027284 0.000029263 -0.000029550 10 1 -0.000051919 -0.000003747 0.000023093 11 1 -0.000016195 -0.000019912 -0.000000982 12 1 -0.000203136 0.000036700 0.000068332 13 6 -0.000788689 0.000443476 0.000132964 14 1 0.000030243 0.000154926 0.000089198 15 1 -0.000320353 0.000099454 -0.000208361 16 1 0.000087527 -0.000064788 0.000001008 17 6 -0.000958426 0.000571419 -0.000017326 18 1 -0.000077189 0.000030078 0.000038780 19 1 -0.000182063 0.000088936 -0.000096179 20 1 -0.000098404 0.000074467 0.000007350 21 6 -0.000493433 0.000020018 -0.000207477 22 1 -0.000083735 -0.000006892 -0.000020063 23 1 0.000115419 0.000151270 0.000208085 24 1 0.000026476 -0.000001559 -0.000142901 25 6 0.000794201 -0.000566828 0.000124208 26 1 0.000059899 -0.000041931 0.000003682 27 1 0.000058672 -0.000038571 0.000018394 28 6 0.000783098 -0.000754775 -0.000108596 29 1 0.000070611 -0.000060081 -0.000023156 30 1 0.000044392 -0.000069621 -0.000004687 31 6 0.000445498 -0.000378436 0.000126504 32 1 0.000027314 -0.000018911 0.000025754 33 6 0.000664484 -0.000580737 0.000030139 34 6 0.000594384 -0.000533296 0.000209520 35 1 0.000043015 -0.000032978 0.000019876 36 1 0.000043595 -0.000032300 0.000018783 37 1 0.000041177 -0.000049734 0.000018778 38 6 0.000265898 -0.000287717 0.000053223 39 1 0.000015880 -0.000028204 -0.000001028 40 7 0.000297846 0.000108244 0.000479160 41 1 0.000004594 -0.000001919 0.000034099 42 1 -0.000008651 0.000017443 0.000036180 43 1 -0.000004355 0.000027547 0.000065836 44 1 -0.000665947 0.000329598 -0.000129504 45 1 0.000013025 -0.000018246 0.000003210 46 6 0.000279054 -0.000101204 0.000110702 47 1 0.000028439 -0.000012090 0.000011386 48 1 0.000027595 -0.000001166 0.000012765 49 6 0.000135263 -0.000021095 0.000038054 50 6 0.000043283 0.000061627 -0.000004902 51 1 -0.000001203 -0.000001691 -0.000004155 52 1 -0.000001147 0.000013033 -0.000002933 53 1 0.000008706 0.000009713 0.000005145 54 6 0.000106387 -0.000030836 0.000016833 55 1 0.000014352 -0.000008031 0.000004274 56 6 0.000017257 0.000011399 -0.000047111 57 1 0.000001114 -0.000004938 -0.000006775 58 1 -0.000001682 0.000003968 -0.000006199 59 17 0.000121514 0.000312667 -0.000016962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091975 RMS 0.000318569 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 = 0.19109 NET REACTION COORDINATE UP TO THIS POINT = 9.69513 # 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 4.025476 -0.607122 0.833265 2 6 0 2.052900 0.468948 0.490936 3 6 0 2.538310 0.651253 -0.787744 4 6 0 2.519813 -0.483584 -1.754705 5 6 0 3.838627 -1.274921 -1.617101 6 6 0 3.992442 -1.709031 -0.172074 7 1 0 1.503453 -0.456678 0.658593 8 1 0 1.679618 -1.153064 -1.553120 9 1 0 2.419006 -0.106784 -2.776457 10 1 0 3.813858 -2.146466 -2.275113 11 1 0 4.687436 -0.665154 -1.941362 12 1 0 3.213155 -2.431101 0.093536 13 6 0 3.703581 -1.012210 2.240709 14 1 0 2.814632 -1.639173 2.315527 15 1 0 4.556469 -1.613280 2.586146 16 1 0 3.624078 -0.163905 2.921604 17 6 0 5.124415 0.405534 0.730986 18 1 0 4.916557 1.297705 1.324657 19 1 0 6.019660 -0.059461 1.163911 20 1 0 5.369202 0.694017 -0.289492 21 6 0 3.125265 1.932721 -1.270699 22 1 0 2.331677 2.485344 -1.789305 23 1 0 3.500100 2.575174 -0.474270 24 1 0 3.918168 1.760391 -2.003345 25 6 0 1.773973 1.554484 1.489751 26 1 0 2.000023 1.190162 2.496679 27 1 0 2.404660 2.430279 1.319849 28 6 0 0.275618 1.974943 1.492896 29 1 0 -0.336131 1.083429 1.652559 30 1 0 0.137501 2.600930 2.382572 31 6 0 -1.075056 2.276773 -0.617007 32 1 0 -1.377330 2.962105 -1.409734 33 6 0 -0.202826 2.751965 0.288729 34 6 0 0.287055 4.174090 0.200829 35 1 0 1.381138 4.242668 0.197879 36 1 0 -0.079188 4.670978 -0.699350 37 1 0 -0.055371 4.753972 1.065529 38 6 0 -1.752761 0.941073 -0.671289 39 1 0 -1.377565 0.259968 0.098582 40 7 0 6.688274 -3.558921 -0.464570 41 1 0 6.313820 -4.403873 -0.884083 42 1 0 7.369870 -3.190145 -1.119671 43 1 0 7.208604 -3.854165 0.355161 44 1 0 4.961796 -2.243840 -0.070091 45 1 0 -1.527355 0.473248 -1.638174 46 6 0 -3.284118 1.062137 -0.522286 47 1 0 -3.508200 1.532381 0.439718 48 1 0 -3.658781 1.741079 -1.299589 49 6 0 -4.005764 -0.259617 -0.626758 50 6 0 -3.994891 -0.904867 -1.983985 51 1 0 -2.990589 -1.243217 -2.262640 52 1 0 -4.663132 -1.762391 -2.056277 53 1 0 -4.306292 -0.181532 -2.744943 54 6 0 -4.613483 -0.771431 0.456153 55 1 0 -4.597259 -0.192707 1.377559 56 6 0 -5.342916 -2.064174 0.543508 57 1 0 -5.042154 -2.626453 1.428403 58 1 0 -5.209603 -2.695823 -0.332054 59 17 0 -7.128368 -1.813130 0.724814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3231268 0.0848368 0.0756057 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1948.4067420443 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000069 -0.000001 0.000043 Rot= 1.000000 -0.000011 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) = -1298.95636703 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 0.10292233D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002049729 0.001261380 -0.000321274 2 6 0.001587048 -0.000874852 0.000134719 3 6 -0.000014006 0.000025071 -0.000301901 4 6 -0.000275150 0.000291733 -0.000636229 5 6 -0.000428992 0.000013949 -0.000046728 6 6 -0.001884855 0.001027950 0.000040576 7 1 0.000039997 -0.000004227 -0.000029291 8 1 -0.000034421 0.000034248 -0.000063318 9 1 0.000024175 0.000035307 -0.000051745 10 1 -0.000042633 0.000005492 0.000008104 11 1 -0.000033277 -0.000025684 0.000011174 12 1 0.000050211 0.000049122 -0.000061264 13 6 -0.000815687 0.000813732 0.000301852 14 1 0.000030748 0.000175589 0.000064607 15 1 -0.000215208 0.000008950 -0.000159407 16 1 0.000083299 -0.000314641 -0.000143622 17 6 -0.001334155 0.000792060 -0.000050722 18 1 -0.000041831 0.000049594 0.000030719 19 1 0.000034014 -0.000109547 0.000066402 20 1 -0.000097178 0.000114995 -0.000049267 21 6 -0.000131913 0.000272884 -0.000107039 22 1 -0.000009840 0.000011461 0.000081433 23 1 -0.000159444 -0.000149192 -0.000266914 24 1 -0.000175178 0.000083307 0.000061950 25 6 0.000874250 -0.000615944 0.000150049 26 1 0.000053843 -0.000031670 0.000002540 27 1 0.000057555 -0.000032532 0.000015750 28 6 0.000842982 -0.000815704 -0.000138577 29 1 0.000066213 -0.000058153 -0.000024331 30 1 0.000040581 -0.000066224 -0.000004497 31 6 0.000463443 -0.000399309 0.000124235 32 1 0.000022206 -0.000014953 0.000021654 33 6 0.000709776 -0.000613172 0.000032480 34 6 0.000635279 -0.000567902 0.000219169 35 1 0.000038763 -0.000030501 0.000017834 36 1 0.000038392 -0.000027742 0.000018341 37 1 0.000035902 -0.000046512 0.000017453 38 6 0.000278191 -0.000303691 0.000048222 39 1 0.000015091 -0.000027366 -0.000000893 40 7 0.000255717 0.000039718 0.000500742 41 1 0.000039962 0.000037084 0.000052846 42 1 0.000027242 0.000002761 0.000038876 43 1 -0.000014680 0.000049307 -0.000000854 44 1 0.000606514 -0.000285253 0.000283154 45 1 0.000009928 -0.000016461 -0.000000604 46 6 0.000293824 -0.000107272 0.000116053 47 1 0.000026072 -0.000010840 0.000010835 48 1 0.000023201 0.000000604 0.000012393 49 6 0.000140688 -0.000022247 0.000039655 50 6 0.000045513 0.000065782 -0.000004388 51 1 -0.000000510 -0.000002296 -0.000003074 52 1 -0.000004713 0.000010214 -0.000003618 53 1 0.000007171 0.000011184 0.000003044 54 6 0.000111303 -0.000032662 0.000017910 55 1 0.000012733 -0.000007136 0.000003938 56 6 0.000017668 0.000011659 -0.000049543 57 1 -0.000000137 -0.000004098 -0.000006341 58 1 -0.000002744 0.000003863 -0.000006305 59 17 0.000126789 0.000318783 -0.000016964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049729 RMS 0.000375874 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 = 0.19115 NET REACTION COORDINATE UP TO THIS POINT = 9.88629 # 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 4.012663 -0.599008 0.831587 2 6 0 2.062062 0.464012 0.492403 3 6 0 2.538579 0.651276 -0.790287 4 6 0 2.518120 -0.481719 -1.758654 5 6 0 3.836062 -1.274773 -1.617457 6 6 0 3.985558 -1.704968 -0.171370 7 1 0 1.508756 -0.459807 0.657393 8 1 0 1.676721 -1.150052 -1.558525 9 1 0 2.420337 -0.103767 -2.780200 10 1 0 3.810807 -2.146976 -2.274446 11 1 0 4.685835 -0.666270 -1.941277 12 1 0 3.207593 -2.428575 0.092764 13 6 0 3.698954 -1.008506 2.241042 14 1 0 2.809579 -1.634653 2.318601 15 1 0 4.553219 -1.611759 2.579366 16 1 0 3.622798 -0.163391 2.925342 17 6 0 5.117009 0.409833 0.730846 18 1 0 4.912683 1.302185 1.325395 19 1 0 6.010323 -0.059951 1.163719 20 1 0 5.363107 0.699461 -0.289039 21 6 0 3.123060 1.933729 -1.271824 22 1 0 2.325924 2.486640 -1.784949 23 1 0 3.498858 2.574611 -0.475929 24 1 0 3.912420 1.764451 -2.008437 25 6 0 1.779559 1.550571 1.490558 26 1 0 2.004679 1.187279 2.497851 27 1 0 2.409776 2.426843 1.321260 28 6 0 0.280811 1.969883 1.491964 29 1 0 -0.330450 1.077829 1.650478 30 1 0 0.141591 2.594813 2.382239 31 6 0 -1.072200 2.274345 -0.616240 32 1 0 -1.375301 2.960793 -1.407712 33 6 0 -0.198411 2.748169 0.288851 34 6 0 0.290872 4.170640 0.202141 35 1 0 1.384896 4.240019 0.199572 36 1 0 -0.075572 4.668148 -0.697627 37 1 0 -0.052129 4.749593 1.067239 38 6 0 -1.751074 0.939252 -0.671030 39 1 0 -1.376267 0.257390 0.098364 40 7 0 6.689513 -3.558295 -0.461810 41 1 0 6.315307 -4.403306 -0.881163 42 1 0 7.371661 -3.189987 -1.116592 43 1 0 7.209575 -3.853292 0.358071 44 1 0 4.957500 -2.238400 -0.061829 45 1 0 -1.526499 0.471765 -1.638285 46 6 0 -3.282337 1.061506 -0.521586 47 1 0 -3.505874 1.531461 0.440683 48 1 0 -3.656665 1.741069 -1.298511 49 6 0 -4.004902 -0.259736 -0.626518 50 6 0 -3.994627 -0.904451 -1.984012 51 1 0 -2.990651 -1.243618 -2.262865 52 1 0 -4.663631 -1.761358 -2.056590 53 1 0 -4.305465 -0.180566 -2.744680 54 6 0 -4.612807 -0.771613 0.456257 55 1 0 -4.596173 -0.193269 1.377894 56 6 0 -5.342810 -2.064083 0.543207 57 1 0 -5.042141 -2.626772 1.427874 58 1 0 -5.209800 -2.695485 -0.332578 59 17 0 -7.128107 -1.812443 0.724774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3235028 0.0848853 0.0756700 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1949.1996709322 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.14D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000044 -0.000013 0.000068 Rot= 1.000000 -0.000013 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) = -1298.95663204 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 0.10239228D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002359639 0.001713384 -0.000125851 2 6 0.001685882 -0.000920853 0.000238979 3 6 -0.000087634 0.000066105 -0.000512568 4 6 -0.000305071 0.000405631 -0.000650358 5 6 -0.000416212 0.000075398 0.000039979 6 6 0.000077702 0.000067506 0.000360161 7 1 0.000041268 0.000008813 -0.000040569 8 1 -0.000037910 0.000043630 -0.000067036 9 1 0.000023950 0.000037585 -0.000044406 10 1 -0.000052206 -0.000026595 0.000013164 11 1 0.000003500 -0.000005054 -0.000007957 12 1 -0.000190097 0.000026072 0.000058500 13 6 -0.000783582 0.000270115 0.000067538 14 1 0.000039011 0.000127893 0.000077480 15 1 -0.000361657 0.000110190 -0.000172250 16 1 0.000143242 0.000030078 0.000003689 17 6 -0.001099890 0.000509245 0.000146165 18 1 -0.000074913 0.000079357 0.000067519 19 1 -0.000257047 0.000134361 -0.000164990 20 1 -0.000054174 0.000066247 -0.000064024 21 6 -0.000621680 0.000090364 -0.000357864 22 1 -0.000025529 -0.000056446 0.000010317 23 1 0.000128630 0.000154809 0.000213109 24 1 -0.000035582 0.000021564 -0.000085549 25 6 0.000921186 -0.000632020 0.000123961 26 1 0.000064749 -0.000044389 0.000009457 27 1 0.000064358 -0.000039839 0.000020752 28 6 0.000898030 -0.000857622 -0.000162186 29 1 0.000073493 -0.000067328 -0.000027594 30 1 0.000046863 -0.000073841 -0.000004360 31 6 0.000482156 -0.000410305 0.000128786 32 1 0.000027005 -0.000019043 0.000028817 33 6 0.000742257 -0.000646699 0.000009671 34 6 0.000641518 -0.000584308 0.000219408 35 1 0.000044454 -0.000032634 0.000020532 36 1 0.000043323 -0.000033731 0.000019990 37 1 0.000041875 -0.000052479 0.000020554 38 6 0.000284923 -0.000310324 0.000038954 39 1 0.000015866 -0.000029737 -0.000003827 40 7 0.000283543 0.000143427 0.000499032 41 1 -0.000005955 -0.000030659 0.000020216 42 1 0.000005870 0.000022577 0.000018714 43 1 0.000002960 0.000018817 0.000080905 44 1 -0.000889837 0.000430299 -0.000185549 45 1 0.000011670 -0.000017096 0.000001667 46 6 0.000300120 -0.000109621 0.000118506 47 1 0.000028991 -0.000012331 0.000012011 48 1 0.000026682 -0.000000417 0.000012834 49 6 0.000143847 -0.000023069 0.000040671 50 6 0.000043769 0.000066069 -0.000004185 51 1 -0.000001351 -0.000002605 -0.000003972 52 1 -0.000002860 0.000012587 -0.000003199 53 1 0.000008729 0.000010676 0.000004093 54 6 0.000112722 -0.000032677 0.000018000 55 1 0.000014138 -0.000007968 0.000004243 56 6 0.000017597 0.000012323 -0.000049112 57 1 0.000000932 -0.000004722 -0.000006873 58 1 -0.000001658 0.000003526 -0.000006662 59 17 0.000127676 0.000325765 -0.000017434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359639 RMS 0.000365657 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 = 0.19101 NET REACTION COORDINATE UP TO THIS POINT = 10.07730 # 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 3.999806 -0.590101 0.830592 2 6 0 2.071507 0.459002 0.494023 3 6 0 2.538325 0.651604 -0.793205 4 6 0 2.516412 -0.479512 -1.762481 5 6 0 3.833452 -1.274400 -1.617141 6 6 0 3.980919 -1.702069 -0.170039 7 1 0 1.513473 -0.462649 0.655696 8 1 0 1.673672 -1.146654 -1.564155 9 1 0 2.422213 -0.100609 -2.783969 10 1 0 3.806974 -2.147548 -2.272970 11 1 0 4.684494 -0.667728 -1.941435 12 1 0 3.200780 -2.424185 0.093500 13 6 0 3.693433 -1.005416 2.241030 14 1 0 2.802776 -1.629393 2.321433 15 1 0 4.547278 -1.611590 2.572817 16 1 0 3.623185 -0.161588 2.928400 17 6 0 5.109627 0.414260 0.730954 18 1 0 4.908999 1.307713 1.325718 19 1 0 6.001250 -0.058379 1.161437 20 1 0 5.356662 0.703706 -0.289119 21 6 0 3.120529 1.934852 -1.272990 22 1 0 2.320315 2.488004 -1.780721 23 1 0 3.500623 2.573590 -0.476348 24 1 0 3.905870 1.767356 -2.014382 25 6 0 1.785186 1.546726 1.491321 26 1 0 2.009357 1.184207 2.498947 27 1 0 2.415197 2.423318 1.322838 28 6 0 0.286023 1.964850 1.490889 29 1 0 -0.324505 1.072047 1.648114 30 1 0 0.145731 2.588470 2.381921 31 6 0 -1.069435 2.271961 -0.615530 32 1 0 -1.373299 2.959513 -1.405731 33 6 0 -0.194083 2.744449 0.288875 34 6 0 0.294639 4.167241 0.203370 35 1 0 1.388647 4.237191 0.201242 36 1 0 -0.071864 4.665381 -0.695999 37 1 0 -0.048742 4.745177 1.068983 38 6 0 -1.749446 0.937466 -0.670833 39 1 0 -1.375005 0.254817 0.098060 40 7 0 6.690967 -3.558001 -0.459663 41 1 0 6.317771 -4.404183 -0.877810 42 1 0 7.373881 -3.190702 -1.114248 43 1 0 7.209884 -3.851087 0.361740 44 1 0 4.948678 -2.233600 -0.059683 45 1 0 -1.525656 0.470287 -1.638428 46 6 0 -3.280612 1.060886 -0.520918 47 1 0 -3.503507 1.530520 0.441654 48 1 0 -3.654557 1.741091 -1.297452 49 6 0 -4.004093 -0.259851 -0.626283 50 6 0 -3.994394 -0.904059 -1.984026 51 1 0 -2.990749 -1.244058 -2.263074 52 1 0 -4.664163 -1.760334 -2.056888 53 1 0 -4.304634 -0.179624 -2.744416 54 6 0 -4.612173 -0.771772 0.456372 55 1 0 -4.595060 -0.193823 1.378249 56 6 0 -5.342726 -2.063982 0.542947 57 1 0 -5.042108 -2.627080 1.427370 58 1 0 -5.209997 -2.695131 -0.333065 59 17 0 -7.127874 -1.811779 0.724772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3238631 0.0849324 0.0757318 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1949.9814406210 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000071 -0.000008 0.000027 Rot= 1.000000 -0.000013 -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) = -1298.95691416 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 0.10332967D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002415593 0.001347869 -0.000394341 2 6 0.001905675 -0.001090040 0.000216818 3 6 -0.000049003 0.000067226 -0.000433059 4 6 -0.000337597 0.000388255 -0.000733323 5 6 -0.000454034 0.000010602 0.000002287 6 6 -0.002225226 0.001300528 0.000011420 7 1 0.000078519 0.000044648 -0.000029277 8 1 -0.000023122 0.000045832 -0.000059059 9 1 0.000032529 0.000021121 -0.000032139 10 1 -0.000045418 0.000037012 0.000021596 11 1 -0.000054448 -0.000033907 0.000025281 12 1 0.000022391 0.000058476 -0.000036633 13 6 -0.000950920 0.000951110 0.000381963 14 1 -0.000016091 0.000160555 0.000086122 15 1 -0.000068032 -0.000056611 -0.000150202 16 1 0.000065405 -0.000334448 -0.000106809 17 6 -0.001476991 0.001053014 -0.000156203 18 1 -0.000018640 -0.000065753 -0.000033279 19 1 0.000109000 -0.000165129 0.000158128 20 1 -0.000148732 0.000093944 0.000076015 21 6 -0.000202328 0.000240492 -0.000011790 22 1 -0.000144952 0.000092591 0.000009273 23 1 -0.000164589 -0.000119408 -0.000224300 24 1 -0.000068477 0.000045540 -0.000064250 25 6 0.001006373 -0.000696182 0.000158880 26 1 0.000052444 -0.000030811 -0.000005905 27 1 0.000056098 -0.000034052 0.000015429 28 6 0.000980026 -0.000935138 -0.000191349 29 1 0.000068680 -0.000056313 -0.000029572 30 1 0.000037087 -0.000067980 -0.000008331 31 6 0.000505798 -0.000439634 0.000129846 32 1 0.000017492 -0.000011248 0.000020087 33 6 0.000800174 -0.000689506 0.000021551 34 6 0.000700703 -0.000632639 0.000240524 35 1 0.000033955 -0.000028766 0.000015807 36 1 0.000034181 -0.000023491 0.000016513 37 1 0.000032917 -0.000045459 0.000016162 38 6 0.000300071 -0.000332216 0.000035213 39 1 0.000013623 -0.000024619 -0.000004448 40 7 0.000275046 0.000039198 0.000484484 41 1 0.000050174 0.000050789 0.000057879 42 1 0.000006516 -0.000014362 0.000056253 43 1 -0.000022324 0.000051214 -0.000010107 44 1 0.000856625 -0.000401865 0.000337515 45 1 0.000007145 -0.000013663 -0.000003615 46 6 0.000319062 -0.000116973 0.000126937 47 1 0.000024669 -0.000010845 0.000009961 48 1 0.000020004 0.000001177 0.000012261 49 6 0.000149800 -0.000023250 0.000042778 50 6 0.000044691 0.000073112 -0.000006387 51 1 -0.000001717 -0.000003394 -0.000002090 52 1 -0.000005386 0.000010735 -0.000003649 53 1 0.000007688 0.000009821 0.000003022 54 6 0.000118603 -0.000035130 0.000019579 55 1 0.000011698 -0.000006572 0.000003613 56 6 0.000017810 0.000012048 -0.000054829 57 1 -0.000000094 -0.000003762 -0.000005640 58 1 -0.000002727 0.000003921 -0.000005430 59 17 0.000133765 0.000332338 -0.000017181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415593 RMS 0.000439313 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 = 0.19093 NET REACTION COORDINATE UP TO THIS POINT = 10.26823 # 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 3.986832 -0.582171 0.828994 2 6 0 2.081384 0.453887 0.495626 3 6 0 2.538408 0.651838 -0.795961 4 6 0 2.514707 -0.477508 -1.766324 5 6 0 3.831018 -1.274114 -1.617221 6 6 0 3.973992 -1.697993 -0.169258 7 1 0 1.519118 -0.465530 0.654537 8 1 0 1.670936 -1.143538 -1.569165 9 1 0 2.423650 -0.097977 -2.787696 10 1 0 3.803967 -2.147621 -2.272273 11 1 0 4.682914 -0.668576 -1.940854 12 1 0 3.194826 -2.421329 0.093010 13 6 0 3.689157 -1.001850 2.241797 14 1 0 2.797153 -1.623559 2.325736 15 1 0 4.544028 -1.611834 2.564878 16 1 0 3.624142 -0.161748 2.933205 17 6 0 5.102604 0.418207 0.730994 18 1 0 4.905263 1.310948 1.327161 19 1 0 5.992244 -0.059694 1.161996 20 1 0 5.350455 0.709569 -0.288015 21 6 0 3.118242 1.935927 -1.274273 22 1 0 2.313964 2.489521 -1.776507 23 1 0 3.499311 2.573231 -0.478082 24 1 0 3.899932 1.771248 -2.020365 25 6 0 1.790773 1.542913 1.492034 26 1 0 2.014042 1.181542 2.500035 27 1 0 2.420215 2.420062 1.324190 28 6 0 0.291230 1.959848 1.489786 29 1 0 -0.318855 1.066550 1.645853 30 1 0 0.149749 2.582431 2.381385 31 6 0 -1.066728 2.269653 -0.614839 32 1 0 -1.371541 2.958369 -1.403701 33 6 0 -0.189762 2.740750 0.288890 34 6 0 0.298231 4.163941 0.204584 35 1 0 1.392160 4.234817 0.202748 36 1 0 -0.068609 4.662709 -0.694328 37 1 0 -0.045741 4.740924 1.070603 38 6 0 -1.747867 0.935749 -0.670674 39 1 0 -1.373759 0.252356 0.097711 40 7 0 6.691984 -3.557405 -0.457235 41 1 0 6.319367 -4.403809 -0.875126 42 1 0 7.375370 -3.190404 -1.111381 43 1 0 7.210442 -3.849834 0.364572 44 1 0 4.944959 -2.228757 -0.051176 45 1 0 -1.524938 0.468963 -1.638670 46 6 0 -3.278940 1.060285 -0.520267 47 1 0 -3.501308 1.529630 0.442565 48 1 0 -3.652624 1.741075 -1.296420 49 6 0 -4.003283 -0.259973 -0.626058 50 6 0 -3.994151 -0.903681 -1.984051 51 1 0 -2.990814 -1.244427 -2.263297 52 1 0 -4.664611 -1.759393 -2.057159 53 1 0 -4.303898 -0.178755 -2.744173 54 6 0 -4.611539 -0.771954 0.456467 55 1 0 -4.594056 -0.194356 1.378557 56 6 0 -5.342617 -2.063914 0.542667 57 1 0 -5.042082 -2.627376 1.426887 58 1 0 -5.210160 -2.694841 -0.333542 59 17 0 -7.127620 -1.811175 0.724732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3242191 0.0849789 0.0757942 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1950.7481962335 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.13D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000046 -0.000015 0.000078 Rot= 1.000000 -0.000014 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) = -1298.95721565 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 0.10366937D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002691188 0.002018585 -0.000059346 2 6 0.002093095 -0.001047126 0.000260815 3 6 -0.000090395 0.000096822 -0.000574449 4 6 -0.000353577 0.000469319 -0.000742196 5 6 -0.000506920 0.000141107 0.000091580 6 6 0.000087027 0.000019220 0.000548552 7 1 0.000009742 -0.000019885 -0.000046908 8 1 -0.000050760 0.000028942 -0.000068813 9 1 0.000020606 0.000053568 -0.000074204 10 1 -0.000050300 -0.000045867 0.000003121 11 1 0.000019481 0.000007858 -0.000011055 12 1 -0.000158486 0.000021384 0.000028007 13 6 -0.000732718 0.000217815 0.000040743 14 1 0.000007245 0.000075609 0.000068914 15 1 -0.000375196 0.000130315 -0.000147090 16 1 0.000155123 0.000084093 0.000013930 17 6 -0.001235082 0.000343519 0.000348969 18 1 -0.000072966 0.000203212 0.000122076 19 1 -0.000377068 0.000214905 -0.000266588 20 1 0.000006947 0.000057659 -0.000140122 21 6 -0.000717430 0.000208142 -0.000564837 22 1 0.000081993 -0.000128480 0.000076773 23 1 0.000116479 0.000119146 0.000158360 24 1 -0.000161887 0.000067077 0.000039119 25 6 0.001081136 -0.000718963 0.000121795 26 1 0.000069231 -0.000044730 0.000016273 27 1 0.000070671 -0.000041290 0.000022160 28 6 0.001036796 -0.000982915 -0.000227885 29 1 0.000077430 -0.000075913 -0.000032538 30 1 0.000051805 -0.000079693 -0.000005113 31 6 0.000523132 -0.000447742 0.000133439 32 1 0.000026322 -0.000018958 0.000032311 33 6 0.000835588 -0.000723140 -0.000011880 34 6 0.000695115 -0.000644017 0.000232647 35 1 0.000046892 -0.000031383 0.000021240 36 1 0.000043019 -0.000036009 0.000022116 37 1 0.000042230 -0.000056227 0.000022393 38 6 0.000304470 -0.000335164 0.000024782 39 1 0.000016271 -0.000032476 -0.000005942 40 7 0.000260176 0.000142371 0.000524498 41 1 -0.000001885 -0.000032433 0.000019710 42 1 0.000027346 0.000022982 0.000005007 43 1 0.000003052 0.000018106 0.000067815 44 1 -0.001105093 0.000550864 -0.000215589 45 1 0.000010039 -0.000016368 -0.000000598 46 6 0.000322059 -0.000117524 0.000126762 47 1 0.000029630 -0.000012397 0.000012752 48 1 0.000025835 0.000000072 0.000013033 49 6 0.000152835 -0.000024771 0.000043365 50 6 0.000043451 0.000072371 -0.000003381 51 1 -0.000000412 -0.000004253 -0.000003930 52 1 -0.000004940 0.000011581 -0.000003356 53 1 0.000008813 0.000011828 0.000003058 54 6 0.000119210 -0.000034344 0.000018812 55 1 0.000013904 -0.000007594 0.000004496 56 6 0.000017715 0.000013209 -0.000052092 57 1 0.000001220 -0.000004704 -0.000006593 58 1 -0.000001362 0.000003086 -0.000006840 59 17 0.000134534 0.000339597 -0.000018077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691188 RMS 0.000422824 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 = 0.19078 NET REACTION COORDINATE UP TO THIS POINT = 10.45901 # 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 3.973847 -0.573181 0.828454 2 6 0 2.091475 0.448721 0.497261 3 6 0 2.538140 0.652275 -0.799012 4 6 0 2.512892 -0.475224 -1.770226 5 6 0 3.828359 -1.273567 -1.616664 6 6 0 3.969280 -1.694992 -0.167566 7 1 0 1.523400 -0.468086 0.652362 8 1 0 1.667825 -1.140158 -1.574821 9 1 0 2.425559 -0.094825 -2.791652 10 1 0 3.800237 -2.148076 -2.270572 11 1 0 4.681532 -0.669802 -1.940711 12 1 0 3.188519 -2.417480 0.093571 13 6 0 3.684353 -0.999290 2.242035 14 1 0 2.790856 -1.618533 2.328978 15 1 0 4.538433 -1.612236 2.558466 16 1 0 3.625735 -0.160518 2.936438 17 6 0 5.095264 0.422310 0.731447 18 1 0 4.902403 1.316954 1.327658 19 1 0 5.983241 -0.058251 1.158887 20 1 0 5.344321 0.713205 -0.288142 21 6 0 3.115527 1.937135 -1.275652 22 1 0 2.309071 2.489853 -1.773917 23 1 0 3.499295 2.572977 -0.478893 24 1 0 3.894125 1.774482 -2.024619 25 6 0 1.796478 1.539116 1.492682 26 1 0 2.018793 1.178592 2.501062 27 1 0 2.425708 2.416618 1.325770 28 6 0 0.296496 1.954824 1.488515 29 1 0 -0.312820 1.060742 1.643268 30 1 0 0.153945 2.576040 2.380907 31 6 0 -1.064107 2.267377 -0.614198 32 1 0 -1.369765 2.957239 -1.401705 33 6 0 -0.185509 2.737112 0.288799 34 6 0 0.301802 4.160670 0.205721 35 1 0 1.395717 4.232215 0.204277 36 1 0 -0.065198 4.660058 -0.692745 37 1 0 -0.042539 4.736547 1.072314 38 6 0 -1.746351 0.934059 -0.670577 39 1 0 -1.372558 0.249844 0.097259 40 7 0 6.693265 -3.557087 -0.455338 41 1 0 6.321436 -4.404419 -0.872203 42 1 0 7.377539 -3.191165 -1.109256 43 1 0 7.210698 -3.848002 0.367714 44 1 0 4.935786 -2.223101 -0.048720 45 1 0 -1.524231 0.467624 -1.638940 46 6 0 -3.277327 1.059705 -0.519649 47 1 0 -3.499031 1.528721 0.443496 48 1 0 -3.650672 1.741120 -1.295401 49 6 0 -4.002536 -0.260078 -0.625843 50 6 0 -3.993953 -0.903312 -1.984069 51 1 0 -2.990930 -1.244857 -2.263505 52 1 0 -4.665143 -1.758422 -2.057440 53 1 0 -4.303131 -0.177863 -2.743930 54 6 0 -4.610957 -0.772095 0.456571 55 1 0 -4.593012 -0.194874 1.378888 56 6 0 -5.342545 -2.063817 0.542426 57 1 0 -5.042043 -2.627657 1.426416 58 1 0 -5.210342 -2.694512 -0.333994 59 17 0 -7.127408 -1.810568 0.724733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3245635 0.0850240 0.0758543 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1951.5192484111 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.12D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000065 -0.000007 0.000015 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) = -1298.95753894 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 0.10387001D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002880278 0.001578769 -0.000400755 2 6 0.002310035 -0.001339021 0.000311195 3 6 -0.000094223 0.000112103 -0.000590898 4 6 -0.000409340 0.000507448 -0.000847715 5 6 -0.000489442 0.000039562 0.000091729 6 6 -0.002413033 0.001500497 0.000042681 7 1 0.000113280 0.000092894 -0.000034408 8 1 -0.000018591 0.000056488 -0.000058710 9 1 0.000038273 0.000006949 -0.000010874 10 1 -0.000052954 0.000050403 0.000029501 11 1 -0.000059862 -0.000031813 0.000027890 12 1 -0.000024166 0.000061413 0.000003668 13 6 -0.001053548 0.000959025 0.000426337 14 1 -0.000028434 0.000126706 0.000090629 15 1 0.000015269 -0.000100496 -0.000135833 16 1 0.000047544 -0.000269167 -0.000062146 17 6 -0.001669555 0.001365617 -0.000247977 18 1 0.000000339 -0.000218692 -0.000117833 19 1 0.000194728 -0.000238966 0.000261580 20 1 -0.000202615 0.000063668 0.000186088 21 6 -0.000340143 0.000186780 0.000085363 22 1 -0.000290838 0.000168339 -0.000069248 23 1 -0.000135197 -0.000059502 -0.000127188 24 1 0.000074241 -0.000000598 -0.000244941 25 6 0.001159569 -0.000783485 0.000155112 26 1 0.000055113 -0.000033447 -0.000011817 27 1 0.000060804 -0.000037256 0.000016668 28 6 0.001142830 -0.001070767 -0.000257797 29 1 0.000075205 -0.000059924 -0.000036438 30 1 0.000036660 -0.000073373 -0.000010266 31 6 0.000551317 -0.000482995 0.000137807 32 1 0.000014728 -0.000008986 0.000020933 33 6 0.000902913 -0.000776736 0.000004155 34 6 0.000764698 -0.000700995 0.000261407 35 1 0.000030854 -0.000029112 0.000015545 36 1 0.000032256 -0.000021213 0.000015393 37 1 0.000032361 -0.000047591 0.000016661 38 6 0.000321606 -0.000362549 0.000021771 39 1 0.000012179 -0.000023223 -0.000008407 40 7 0.000293949 0.000085886 0.000469376 41 1 0.000035744 0.000016958 0.000041258 42 1 -0.000000532 -0.000018239 0.000051680 43 1 -0.000015414 0.000039276 0.000021091 44 1 0.000974295 -0.000471490 0.000340538 45 1 0.000005091 -0.000011669 -0.000005639 46 6 0.000343639 -0.000126246 0.000137069 47 1 0.000024525 -0.000011229 0.000009648 48 1 0.000018319 0.000002101 0.000012340 49 6 0.000158752 -0.000024005 0.000045811 50 6 0.000044903 0.000079033 -0.000007641 51 1 -0.000003364 -0.000004098 -0.000001274 52 1 -0.000006238 0.000011717 -0.000003804 53 1 0.000008370 0.000009104 0.000003026 54 6 0.000125111 -0.000036911 0.000021196 55 1 0.000011268 -0.000006405 0.000003299 56 6 0.000018463 0.000012723 -0.000058441 57 1 -0.000000332 -0.000003316 -0.000005434 58 1 -0.000002951 0.000004149 -0.000004993 59 17 0.000141817 0.000345909 -0.000017964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880278 RMS 0.000507897 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 = 0.19068 NET REACTION COORDINATE UP TO THIS POINT = 10.64969 # 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 3.960694 -0.565165 0.827075 2 6 0 2.102058 0.443400 0.498990 3 6 0 2.538040 0.652693 -0.801980 4 6 0 2.511142 -0.473051 -1.773973 5 6 0 3.826013 -1.273127 -1.616366 6 6 0 3.962612 -1.690949 -0.166560 7 1 0 1.528910 -0.470551 0.650999 8 1 0 1.665187 -1.136941 -1.579514 9 1 0 2.427102 -0.092514 -2.795376 10 1 0 3.797047 -2.147905 -2.269603 11 1 0 4.680021 -0.670529 -1.939896 12 1 0 3.182343 -2.414233 0.093639 13 6 0 3.680293 -0.996109 2.243024 14 1 0 2.785252 -1.612624 2.333613 15 1 0 4.534950 -1.613399 2.550458 16 1 0 3.627711 -0.160986 2.941420 17 6 0 5.088531 0.426081 0.731602 18 1 0 4.898854 1.319318 1.329384 19 1 0 5.974416 -0.060280 1.160157 20 1 0 5.338046 0.718977 -0.286678 21 6 0 3.113233 1.938221 -1.277008 22 1 0 2.302314 2.491439 -1.769889 23 1 0 3.498287 2.572704 -0.480482 24 1 0 3.888086 1.778080 -2.031572 25 6 0 1.802068 1.535406 1.493277 26 1 0 2.023456 1.176082 2.502048 27 1 0 2.430700 2.413514 1.327116 28 6 0 0.301727 1.949890 1.487242 29 1 0 -0.307169 1.055334 1.640823 30 1 0 0.157909 2.570064 2.380199 31 6 0 -1.061551 2.265180 -0.613574 32 1 0 -1.368254 2.956241 -1.399673 33 6 0 -0.181289 2.733515 0.288712 34 6 0 0.305169 4.157521 0.206837 35 1 0 1.398987 4.230078 0.205631 36 1 0 -0.062264 4.657544 -0.691142 37 1 0 -0.039769 4.732422 1.073847 38 6 0 -1.744887 0.932442 -0.670496 39 1 0 -1.371401 0.247504 0.096823 40 7 0 6.694137 -3.556571 -0.453285 41 1 0 6.323052 -4.404515 -0.869506 42 1 0 7.378829 -3.191083 -1.106905 43 1 0 7.210886 -3.846236 0.370613 44 1 0 4.932229 -2.218896 -0.040829 45 1 0 -1.523636 0.466430 -1.639272 46 6 0 -3.275773 1.059140 -0.519051 47 1 0 -3.496972 1.527877 0.444340 48 1 0 -3.648912 1.741101 -1.294432 49 6 0 -4.001783 -0.260200 -0.625633 50 6 0 -3.993730 -0.902977 -1.984088 51 1 0 -2.990998 -1.245204 -2.263715 52 1 0 -4.665546 -1.757573 -2.057669 53 1 0 -4.302476 -0.177093 -2.743705 54 6 0 -4.610371 -0.772267 0.456661 55 1 0 -4.592096 -0.195365 1.379170 56 6 0 -5.342437 -2.063762 0.542177 57 1 0 -5.042011 -2.627920 1.425988 58 1 0 -5.210477 -2.694262 -0.334415 59 17 0 -7.127166 -1.810036 0.724697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3249019 0.0850686 0.0759146 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1952.2646788031 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000054 -0.000022 0.000078 Rot= 1.000000 -0.000013 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) = -1298.95788635 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 0.10375561D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003081225 0.002228557 -0.000063613 2 6 0.002577397 -0.001258137 0.000323394 3 6 -0.000088693 0.000139451 -0.000680095 4 6 -0.000430417 0.000546771 -0.000851359 5 6 -0.000588090 0.000184122 0.000131013 6 6 -0.000178787 0.000163739 0.000671922 7 1 0.000009910 -0.000023828 -0.000051396 8 1 -0.000056423 0.000024749 -0.000070604 9 1 0.000022708 0.000063287 -0.000097198 10 1 -0.000050928 -0.000033106 0.000006427 11 1 0.000006952 0.000005270 0.000001607 12 1 -0.000123017 0.000030354 -0.000006076 13 6 -0.000747745 0.000310236 0.000073595 14 1 -0.000051537 0.000041606 0.000081261 15 1 -0.000294924 0.000111204 -0.000142061 16 1 0.000116126 0.000089712 0.000048160 17 6 -0.001379449 0.000197704 0.000511690 18 1 -0.000067438 0.000321912 0.000171789 19 1 -0.000484455 0.000288560 -0.000338322 20 1 0.000048147 0.000063188 -0.000186293 21 6 -0.000727020 0.000308870 -0.000754574 22 1 0.000143375 -0.000161476 0.000132061 23 1 0.000076157 0.000063146 0.000067786 24 1 -0.000302921 0.000109993 0.000179481 25 6 0.001262761 -0.000819575 0.000117751 26 1 0.000075457 -0.000044315 0.000017110 27 1 0.000077802 -0.000046079 0.000022922 28 6 0.001200095 -0.001124844 -0.000304667 29 1 0.000086440 -0.000085646 -0.000039353 30 1 0.000059446 -0.000090112 -0.000009369 31 6 0.000567659 -0.000491253 0.000139130 32 1 0.000025152 -0.000018390 0.000036073 33 6 0.000942829 -0.000809057 -0.000034220 34 6 0.000753503 -0.000710782 0.000247921 35 1 0.000050416 -0.000030653 0.000022151 36 1 0.000043535 -0.000039084 0.000025071 37 1 0.000042905 -0.000062377 0.000024333 38 6 0.000323581 -0.000362485 0.000011445 39 1 0.000017220 -0.000036204 -0.000007686 40 7 0.000252265 0.000094862 0.000514359 41 1 0.000025364 0.000011005 0.000041844 42 1 0.000028006 0.000004500 0.000023388 43 1 -0.000008305 0.000030505 0.000025860 44 1 -0.001090327 0.000574147 -0.000166028 45 1 0.000008463 -0.000016650 -0.000003644 46 6 0.000343699 -0.000124677 0.000134306 47 1 0.000031098 -0.000012819 0.000013568 48 1 0.000025866 0.000000193 0.000013793 49 6 0.000161638 -0.000026106 0.000046076 50 6 0.000042593 0.000078791 -0.000003142 51 1 0.000000418 -0.000006055 -0.000003958 52 1 -0.000006513 0.000011357 -0.000003431 53 1 0.000009262 0.000012630 0.000002584 54 6 0.000125450 -0.000035345 0.000019627 55 1 0.000014007 -0.000007333 0.000004879 56 6 0.000017772 0.000014297 -0.000055166 57 1 0.000001591 -0.000004758 -0.000006232 58 1 -0.000001100 0.000002895 -0.000006840 59 17 0.000142248 0.000353533 -0.000019049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081225 RMS 0.000483467 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 = 0.19069 NET REACTION COORDINATE UP TO THIS POINT = 10.84038 # 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 3.947497 -0.556322 0.826766 2 6 0 2.112935 0.437998 0.500733 3 6 0 2.537750 0.653241 -0.805185 4 6 0 2.509204 -0.470727 -1.777880 5 6 0 3.823386 -1.272413 -1.615672 6 6 0 3.957635 -1.687760 -0.164703 7 1 0 1.533263 -0.472869 0.648726 8 1 0 1.662180 -1.133670 -1.584796 9 1 0 2.428842 -0.089653 -2.799440 10 1 0 3.793601 -2.147978 -2.267963 11 1 0 4.678521 -0.671338 -1.939284 12 1 0 3.176474 -2.410918 0.093884 13 6 0 3.676095 -0.993740 2.243628 14 1 0 2.779748 -1.608071 2.337660 15 1 0 4.530516 -1.613585 2.543821 16 1 0 3.629566 -0.160409 2.945180 17 6 0 5.081345 0.429695 0.732363 18 1 0 4.896551 1.325357 1.330006 19 1 0 5.965486 -0.058967 1.157015 20 1 0 5.332514 0.722097 -0.286606 21 6 0 3.110460 1.939466 -1.278598 22 1 0 2.297905 2.491383 -1.768374 23 1 0 3.496997 2.572871 -0.481620 24 1 0 3.882832 1.781370 -2.034535 25 6 0 1.807809 1.531669 1.493791 26 1 0 2.028238 1.173421 2.503014 27 1 0 2.436069 2.410244 1.328568 28 6 0 0.307020 1.944907 1.485801 29 1 0 -0.301208 1.049659 1.638155 30 1 0 0.162155 2.563794 2.379498 31 6 0 -1.059076 2.263017 -0.612989 32 1 0 -1.366740 2.955265 -1.397651 33 6 0 -0.177117 2.729965 0.288524 34 6 0 0.308502 4.154402 0.207891 35 1 0 1.402288 4.227825 0.207011 36 1 0 -0.059243 4.655015 -0.689602 37 1 0 -0.036877 4.728162 1.075471 38 6 0 -1.743488 0.930855 -0.670464 39 1 0 -1.370288 0.245109 0.096299 40 7 0 6.695225 -3.556235 -0.451622 41 1 0 6.324797 -4.404713 -0.867164 42 1 0 7.380816 -3.191672 -1.104829 43 1 0 7.211089 -3.844848 0.373143 44 1 0 4.923505 -2.212607 -0.037373 45 1 0 -1.523065 0.465224 -1.639626 46 6 0 -3.274283 1.058607 -0.518484 47 1 0 -3.494861 1.527036 0.445199 48 1 0 -3.647137 1.741139 -1.293487 49 6 0 -4.001094 -0.260296 -0.625437 50 6 0 -3.993557 -0.902633 -1.984108 51 1 0 -2.991111 -1.245578 -2.263929 52 1 0 -4.666015 -1.756699 -2.057908 53 1 0 -4.301820 -0.176287 -2.743485 54 6 0 -4.609838 -0.772398 0.456751 55 1 0 -4.591156 -0.195838 1.379467 56 6 0 -5.342369 -2.063679 0.541951 57 1 0 -5.041967 -2.628168 1.425561 58 1 0 -5.210627 -2.693979 -0.334821 59 17 0 -7.126968 -1.809491 0.724691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3252305 0.0851116 0.0759730 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1953.0232760467 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000057 -0.000002 0.000017 Rot= 1.000000 -0.000013 -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) = -1298.95826117 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 0.10353786D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003398709 0.001964881 -0.000303175 2 6 0.002833115 -0.001557051 0.000376673 3 6 -0.000139717 0.000146708 -0.000722106 4 6 -0.000492690 0.000624128 -0.000955538 5 6 -0.000554925 0.000124331 0.000210424 6 6 -0.002296650 0.001487557 0.000195906 7 1 0.000111392 0.000094696 -0.000049866 8 1 -0.000035758 0.000055493 -0.000068100 9 1 0.000038217 0.000012852 -0.000026162 10 1 -0.000065574 0.000030340 0.000024629 11 1 -0.000041151 -0.000014264 0.000018388 12 1 -0.000074883 0.000058763 0.000030021 13 6 -0.001036780 0.000812061 0.000423453 14 1 -0.000036975 0.000084926 0.000083896 15 1 -0.000014816 -0.000077014 -0.000123814 16 1 0.000044866 -0.000149888 -0.000016258 17 6 -0.001874446 0.001533200 -0.000241383 18 1 -0.000002161 -0.000274091 -0.000157671 19 1 0.000215371 -0.000287282 0.000301438 20 1 -0.000231571 0.000042744 0.000230760 21 6 -0.000553400 0.000206998 0.000111503 22 1 -0.000324144 0.000165135 -0.000091319 23 1 -0.000105675 -0.000020944 -0.000060180 24 1 0.000166218 -0.000014402 -0.000398131 25 6 0.001336365 -0.000876534 0.000133525 26 1 0.000069979 -0.000040632 -0.000008116 27 1 0.000078493 -0.000044891 0.000020093 28 6 0.001319126 -0.001212570 -0.000342182 29 1 0.000091352 -0.000078624 -0.000046401 30 1 0.000048900 -0.000088993 -0.000011470 31 6 0.000595265 -0.000525668 0.000142893 32 1 0.000016563 -0.000010504 0.000027926 33 6 0.001013864 -0.000867676 -0.000026097 34 6 0.000814004 -0.000763575 0.000272317 35 1 0.000036089 -0.000032207 0.000018792 36 1 0.000036574 -0.000026832 0.000018008 37 1 0.000037319 -0.000059108 0.000020840 38 6 0.000338910 -0.000390002 0.000009783 39 1 0.000013289 -0.000028167 -0.000011979 40 7 0.000290010 0.000142238 0.000468486 41 1 0.000011351 -0.000038710 0.000018321 42 1 0.000020304 -0.000006775 0.000024158 43 1 -0.000002527 0.000023181 0.000064630 44 1 0.000770287 -0.000373531 0.000278871 45 1 0.000004816 -0.000013173 -0.000007196 46 6 0.000362683 -0.000132823 0.000142057 47 1 0.000028483 -0.000012537 0.000011212 48 1 0.000020967 0.000002764 0.000013392 49 6 0.000166785 -0.000025085 0.000048085 50 6 0.000046170 0.000081839 -0.000006581 51 1 -0.000003817 -0.000004892 -0.000001632 52 1 -0.000007797 0.000012537 -0.000004001 53 1 0.000009076 0.000010621 0.000002953 54 6 0.000129689 -0.000037193 0.000021959 55 1 0.000012629 -0.000006914 0.000003726 56 6 0.000019431 0.000014018 -0.000058727 57 1 -0.000000314 -0.000003239 -0.000005934 58 1 -0.000003115 0.000004444 -0.000005490 59 17 0.000149638 0.000359340 -0.000019609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398709 RMS 0.000565905 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 = 0.19082 NET REACTION COORDINATE UP TO THIS POINT = 11.03121 # 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 3.934101 -0.547990 0.825817 2 6 0 2.124230 0.432455 0.502541 3 6 0 2.537551 0.653768 -0.808319 4 6 0 2.507322 -0.468399 -1.781601 5 6 0 3.821050 -1.271762 -1.614974 6 6 0 3.951423 -1.683812 -0.163313 7 1 0 1.538011 -0.474814 0.646772 8 1 0 1.659500 -1.130444 -1.589362 9 1 0 2.430421 -0.087453 -2.803263 10 1 0 3.790201 -2.147703 -2.266610 11 1 0 4.677066 -0.671932 -1.938390 12 1 0 3.170437 -2.407583 0.094366 13 6 0 3.672303 -0.991122 2.244712 14 1 0 2.774740 -1.603154 2.342057 15 1 0 4.526914 -1.614587 2.536686 16 1 0 3.631507 -0.160904 2.949737 17 6 0 5.074751 0.433346 0.732682 18 1 0 4.893476 1.327660 1.331685 19 1 0 5.956691 -0.061587 1.158433 20 1 0 5.326303 0.727289 -0.285059 21 6 0 3.108134 1.940542 -1.279983 22 1 0 2.291326 2.492432 -1.765029 23 1 0 3.495843 2.572830 -0.483174 24 1 0 3.876946 1.784908 -2.041917 25 6 0 1.813440 1.528039 1.494235 26 1 0 2.032907 1.171033 2.503890 27 1 0 2.441127 2.407240 1.329907 28 6 0 0.312299 1.940024 1.484346 29 1 0 -0.295495 1.044283 1.635535 30 1 0 0.166167 2.557838 2.378640 31 6 0 -1.056669 2.260917 -0.612425 32 1 0 -1.365438 2.954383 -1.395622 33 6 0 -0.172991 2.726462 0.288329 34 6 0 0.311653 4.151391 0.208907 35 1 0 1.405336 4.225897 0.208267 36 1 0 -0.056576 4.652625 -0.688084 37 1 0 -0.034330 4.724122 1.076934 38 6 0 -1.742144 0.929327 -0.670442 39 1 0 -1.369241 0.242868 0.095805 40 7 0 6.696028 -3.555815 -0.449950 41 1 0 6.326241 -4.405128 -0.864596 42 1 0 7.382135 -3.191969 -1.103033 43 1 0 7.211039 -3.842974 0.375922 44 1 0 4.919415 -2.208342 -0.030560 45 1 0 -1.522580 0.464121 -1.640012 46 6 0 -3.272851 1.058085 -0.517945 47 1 0 -3.492935 1.526251 0.445975 48 1 0 -3.645522 1.741129 -1.292597 49 6 0 -4.000407 -0.260411 -0.625243 50 6 0 -3.993362 -0.902335 -1.984120 51 1 0 -2.991185 -1.245898 -2.264132 52 1 0 -4.666387 -1.755935 -2.058100 53 1 0 -4.301248 -0.175598 -2.743276 54 6 0 -4.609310 -0.772549 0.456836 55 1 0 -4.590321 -0.196280 1.379726 56 6 0 -5.342275 -2.063626 0.541735 57 1 0 -5.041935 -2.628393 1.425187 58 1 0 -5.210748 -2.693755 -0.335187 59 17 0 -7.126747 -1.809009 0.724662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3255540 0.0851541 0.0760311 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1953.7547398574 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000063 -0.000028 0.000062 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) = -1298.95866476 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.10332954D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003556274 0.002374566 -0.000106970 2 6 0.003095824 -0.001588705 0.000445507 3 6 -0.000090706 0.000198217 -0.000857829 4 6 -0.000540646 0.000654120 -0.000982570 5 6 -0.000643542 0.000216469 0.000190524 6 6 -0.000728214 0.000546081 0.000706279 7 1 0.000074419 0.000032504 -0.000058388 8 1 -0.000053116 0.000041954 -0.000077913 9 1 0.000030997 0.000056106 -0.000095088 10 1 -0.000061344 0.000003727 0.000023337 11 1 -0.000025516 -0.000005476 0.000021886 12 1 -0.000112290 0.000051911 -0.000011981 13 6 -0.000882501 0.000494716 0.000164141 14 1 -0.000099879 0.000038456 0.000103525 15 1 -0.000129188 0.000032313 -0.000145069 16 1 0.000058728 0.000065661 0.000095637 17 6 -0.001542319 0.000219384 0.000600462 18 1 -0.000053712 0.000329752 0.000171838 19 1 -0.000544202 0.000321300 -0.000342677 20 1 0.000037191 0.000071372 -0.000176046 21 6 -0.000663206 0.000296484 -0.000903205 22 1 0.000059075 -0.000108292 0.000122779 23 1 0.000054324 0.000049025 0.000039530 24 1 -0.000396261 0.000126220 0.000268242 25 6 0.001454230 -0.000921935 0.000102274 26 1 0.000088430 -0.000048058 0.000011749 27 1 0.000092565 -0.000055689 0.000024871 28 6 0.001387582 -0.001275186 -0.000391989 29 1 0.000106969 -0.000100229 -0.000051069 30 1 0.000072153 -0.000109892 -0.000017491 31 6 0.000614261 -0.000539805 0.000143927 32 1 0.000024463 -0.000017949 0.000041353 33 6 0.001061821 -0.000904147 -0.000060713 34 6 0.000810527 -0.000780083 0.000261729 35 1 0.000055814 -0.000033033 0.000024137 36 1 0.000046994 -0.000043829 0.000028467 37 1 0.000046114 -0.000074241 0.000026875 38 6 0.000340980 -0.000392452 0.000000332 39 1 0.000018661 -0.000041304 -0.000010266 40 7 0.000263508 0.000060205 0.000465468 41 1 0.000047019 0.000043493 0.000060255 42 1 0.000016538 -0.000018415 0.000052035 43 1 -0.000015641 0.000040977 0.000006455 44 1 -0.000784268 0.000444393 -0.000052373 45 1 0.000007509 -0.000018677 -0.000007064 46 6 0.000363203 -0.000130737 0.000139205 47 1 0.000034801 -0.000014292 0.000014531 48 1 0.000028123 0.000000131 0.000015623 49 6 0.000169609 -0.000026956 0.000048465 50 6 0.000042396 0.000082893 -0.000003604 51 1 0.000000064 -0.000007309 -0.000004096 52 1 -0.000007401 0.000012790 -0.000003518 53 1 0.000010182 0.000013110 0.000003078 54 6 0.000130685 -0.000035251 0.000020744 55 1 0.000015071 -0.000007690 0.000005186 56 6 0.000018354 0.000015691 -0.000056785 57 1 0.000001611 -0.000004674 -0.000006288 58 1 -0.000001327 0.000003402 -0.000006807 59 17 0.000150758 0.000366885 -0.000020648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556274 RMS 0.000550860 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 = 0.19105 NET REACTION COORDINATE UP TO THIS POINT = 11.22225 # 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 3.920710 -0.539401 0.825615 2 6 0 2.135912 0.426769 0.504426 3 6 0 2.537175 0.654454 -0.811723 4 6 0 2.505263 -0.466000 -1.785442 5 6 0 3.818527 -1.270892 -1.614121 6 6 0 3.946170 -1.680354 -0.161382 7 1 0 1.542880 -0.476838 0.644698 8 1 0 1.656674 -1.127252 -1.594089 9 1 0 2.431974 -0.085073 -2.807346 10 1 0 3.786913 -2.147325 -2.265045 11 1 0 4.675459 -0.672341 -1.937376 12 1 0 3.164780 -2.404454 0.094570 13 6 0 3.668529 -0.988842 2.245694 14 1 0 2.770004 -1.599130 2.346737 15 1 0 4.523751 -1.614632 2.529728 16 1 0 3.633182 -0.160959 2.954115 17 6 0 5.067792 0.436513 0.733648 18 1 0 4.891392 1.333152 1.332446 19 1 0 5.947925 -0.060276 1.155733 20 1 0 5.321149 0.730036 -0.284708 21 6 0 3.105405 1.941768 -1.281765 22 1 0 2.286856 2.492729 -1.763837 23 1 0 3.494270 2.572956 -0.484296 24 1 0 3.871939 1.787901 -2.044241 25 6 0 1.819170 1.524394 1.494589 26 1 0 2.037670 1.168657 2.504739 27 1 0 2.446345 2.404165 1.331201 28 6 0 0.317606 1.935116 1.482756 29 1 0 -0.289619 1.038778 1.632793 30 1 0 0.170409 2.551727 2.377734 31 6 0 -1.054337 2.258860 -0.611890 32 1 0 -1.364175 2.953539 -1.393590 33 6 0 -0.168914 2.723010 0.288060 34 6 0 0.314742 4.148427 0.209880 35 1 0 1.408369 4.223964 0.209527 36 1 0 -0.053918 4.650234 -0.686601 37 1 0 -0.031768 4.720011 1.078447 38 6 0 -1.740860 0.927838 -0.670450 39 1 0 -1.368233 0.240613 0.095260 40 7 0 6.696929 -3.555497 -0.448533 41 1 0 6.327764 -4.405172 -0.862641 42 1 0 7.383870 -3.192441 -1.101084 43 1 0 7.211083 -3.841721 0.378095 44 1 0 4.911817 -2.202097 -0.026034 45 1 0 -1.522128 0.463022 -1.640410 46 6 0 -3.271483 1.057597 -0.517430 47 1 0 -3.491005 1.525484 0.446750 48 1 0 -3.643919 1.741154 -1.291736 49 6 0 -3.999772 -0.260501 -0.625064 50 6 0 -3.993203 -0.902022 -1.984139 51 1 0 -2.991285 -1.246216 -2.264343 52 1 0 -4.666782 -1.755167 -2.058295 53 1 0 -4.300697 -0.174890 -2.743078 54 6 0 -4.608822 -0.772670 0.456915 55 1 0 -4.589485 -0.196706 1.379988 56 6 0 -5.342205 -2.063557 0.541528 57 1 0 -5.041889 -2.628605 1.424811 58 1 0 -5.210865 -2.693519 -0.335545 59 17 0 -7.126556 -1.808527 0.724644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3258678 0.0851952 0.0760879 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1954.5007024848 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.10D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000048 0.000000 0.000029 Rot= 1.000000 -0.000012 -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) = -1298.95909880 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 0.10278389D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003889222 0.002381396 -0.000138322 2 6 0.003454608 -0.001713938 0.000428061 3 6 -0.000171787 0.000168378 -0.000840977 4 6 -0.000598873 0.000732376 -0.001069764 5 6 -0.000647855 0.000238052 0.000323375 6 6 -0.002030518 0.001351418 0.000429130 7 1 0.000062827 0.000034001 -0.000070871 8 1 -0.000061427 0.000052395 -0.000083385 9 1 0.000036348 0.000032171 -0.000072028 10 1 -0.000080015 0.000010080 0.000023144 11 1 -0.000025716 0.000001651 0.000015691 12 1 -0.000109804 0.000060962 0.000028931 13 6 -0.000931287 0.000623475 0.000416868 14 1 -0.000068473 0.000050163 0.000091533 15 1 -0.000118044 0.000007848 -0.000131352 16 1 0.000048497 -0.000054257 0.000029170 17 6 -0.002115739 0.001549782 -0.000178850 18 1 -0.000019614 -0.000209658 -0.000140741 19 1 0.000197877 -0.000331461 0.000305687 20 1 -0.000239362 0.000053067 0.000221191 21 6 -0.000803088 0.000352587 0.000122848 22 1 -0.000226809 0.000086528 -0.000045269 23 1 -0.000125118 -0.000044072 -0.000096841 24 1 0.000198026 0.000003485 -0.000523348 25 6 0.001544953 -0.000984315 0.000092950 26 1 0.000093780 -0.000048430 0.000001841 27 1 0.000102951 -0.000057264 0.000024258 28 6 0.001505185 -0.001364591 -0.000442326 29 1 0.000116498 -0.000104953 -0.000059903 30 1 0.000071915 -0.000115475 -0.000017681 31 6 0.000638826 -0.000570997 0.000144456 32 1 0.000020504 -0.000014176 0.000039334 33 6 0.001132986 -0.000961762 -0.000065240 34 6 0.000857071 -0.000825614 0.000275681 35 1 0.000048401 -0.000036122 0.000023801 36 1 0.000045029 -0.000038761 0.000024655 37 1 0.000045393 -0.000077491 0.000026987 38 6 0.000353291 -0.000416681 -0.000001593 39 1 0.000016532 -0.000038042 -0.000014620 40 7 0.000276811 0.000150363 0.000459679 41 1 0.000007061 -0.000055983 0.000016234 42 1 0.000043071 -0.000001821 0.000009641 43 1 -0.000001642 0.000021094 0.000076299 44 1 0.000359876 -0.000152273 0.000201929 45 1 0.000005596 -0.000017385 -0.000009157 46 6 0.000377852 -0.000137171 0.000143560 47 1 0.000035086 -0.000014636 0.000013822 48 1 0.000026657 0.000002490 0.000015584 49 6 0.000173759 -0.000026178 0.000049771 50 6 0.000046597 0.000082949 -0.000004905 51 1 -0.000003495 -0.000006035 -0.000002787 52 1 -0.000008935 0.000014018 -0.000004041 53 1 0.000010125 0.000012918 0.000003178 54 6 0.000133380 -0.000035991 0.000022345 55 1 0.000015049 -0.000007915 0.000004567 56 6 0.000020255 0.000016086 -0.000057340 57 1 0.000000163 -0.000003516 -0.000006763 58 1 -0.000002876 0.000004609 -0.000006417 59 17 0.000156862 0.000372622 -0.000021680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003889222 RMS 0.000623966 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 = 0.19128 NET REACTION COORDINATE UP TO THIS POINT = 11.41353 # 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 3.907185 -0.530837 0.825163 2 6 0 2.147829 0.421050 0.506255 3 6 0 2.536968 0.655035 -0.814971 4 6 0 2.503186 -0.463541 -1.789191 5 6 0 3.816152 -1.269999 -1.613078 6 6 0 3.940414 -1.676528 -0.159583 7 1 0 1.546383 -0.478210 0.641871 8 1 0 1.653880 -1.124063 -1.598604 9 1 0 2.433534 -0.082903 -2.811352 10 1 0 3.783400 -2.146883 -2.263379 11 1 0 4.673969 -0.672689 -1.936318 12 1 0 3.159059 -2.401245 0.095206 13 6 0 3.665090 -0.986751 2.246858 14 1 0 2.765698 -1.595414 2.351031 15 1 0 4.520270 -1.614864 2.523681 16 1 0 3.634707 -0.161394 2.958200 17 6 0 5.061269 0.439978 0.734189 18 1 0 4.888954 1.335751 1.334074 19 1 0 5.939070 -0.063633 1.157211 20 1 0 5.315155 0.734709 -0.283065 21 6 0 3.103012 1.942858 -1.283145 22 1 0 2.280685 2.492924 -1.761188 23 1 0 3.492540 2.573282 -0.486181 24 1 0 3.866048 1.791704 -2.052188 25 6 0 1.824846 1.520839 1.494854 26 1 0 2.042391 1.166383 2.505478 27 1 0 2.451512 2.401221 1.332492 28 6 0 0.322926 1.930277 1.481117 29 1 0 -0.283789 1.033381 1.629972 30 1 0 0.174514 2.545734 2.376748 31 6 0 -1.052075 2.256848 -0.611386 32 1 0 -1.363056 2.952756 -1.391569 33 6 0 -0.164886 2.719602 0.287760 34 6 0 0.317697 4.145543 0.210799 35 1 0 1.411228 4.222205 0.210718 36 1 0 -0.051464 4.647944 -0.685169 37 1 0 -0.029410 4.716014 1.079862 38 6 0 -1.739632 0.926390 -0.670476 39 1 0 -1.367290 0.238448 0.094714 40 7 0 6.697693 -3.555170 -0.447204 41 1 0 6.329094 -4.405680 -0.860389 42 1 0 7.385371 -3.193065 -1.099596 43 1 0 7.210829 -3.840006 0.380609 44 1 0 4.906828 -2.197283 -0.020190 45 1 0 -1.521745 0.461987 -1.640836 46 6 0 -3.270171 1.057119 -0.516946 47 1 0 -3.489188 1.524752 0.447470 48 1 0 -3.642422 1.741163 -1.290918 49 6 0 -3.999156 -0.260601 -0.624888 50 6 0 -3.993039 -0.901753 -1.984148 51 1 0 -2.991373 -1.246529 -2.264532 52 1 0 -4.667146 -1.754463 -2.058462 53 1 0 -4.300183 -0.174260 -2.742886 54 6 0 -4.608352 -0.772795 0.456995 55 1 0 -4.588714 -0.197102 1.380230 56 6 0 -5.342128 -2.063499 0.541343 57 1 0 -5.041854 -2.628794 1.424482 58 1 0 -5.210972 -2.693311 -0.335864 59 17 0 -7.126362 -1.808085 0.724623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3261768 0.0852355 0.0761437 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1955.2214535209 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000075 -0.000028 0.000042 Rot= 1.000000 -0.000011 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) = -1298.95956303 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.10256788D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004076182 0.002522786 -0.000092501 2 6 0.003576900 -0.001988498 0.000582019 3 6 -0.000078075 0.000274482 -0.001084160 4 6 -0.000672251 0.000790430 -0.001130199 5 6 -0.000707052 0.000276089 0.000292769 6 6 -0.001371737 0.000997884 0.000707737 7 1 0.000201447 0.000143507 -0.000064657 8 1 -0.000052047 0.000066150 -0.000090392 9 1 0.000038010 0.000042128 -0.000082252 10 1 -0.000077046 0.000030461 0.000038015 11 1 -0.000048579 -0.000007557 0.000035574 12 1 -0.000122228 0.000073276 0.000001547 13 6 -0.001096807 0.000672216 0.000290074 14 1 -0.000093172 0.000069630 0.000112042 15 1 0.000045487 -0.000073578 -0.000145439 16 1 0.000019582 0.000029635 0.000131134 17 6 -0.001683267 0.000300024 0.000718134 18 1 -0.000043900 0.000276032 0.000154249 19 1 -0.000617835 0.000366169 -0.000356449 20 1 0.000009630 0.000071030 -0.000159205 21 6 -0.000582088 0.000191680 -0.001179334 22 1 -0.000092127 -0.000022835 0.000087805 23 1 0.000088855 0.000093344 0.000100835 24 1 -0.000517841 0.000143603 0.000402762 25 6 0.001664411 -0.001029901 0.000064313 26 1 0.000104929 -0.000054872 0.000005175 27 1 0.000112181 -0.000064573 0.000026755 28 6 0.001598288 -0.001439673 -0.000494099 29 1 0.000132639 -0.000117717 -0.000065684 30 1 0.000086749 -0.000133272 -0.000025320 31 6 0.000663492 -0.000592644 0.000149058 32 1 0.000023813 -0.000017634 0.000047446 33 6 0.001189557 -0.001009101 -0.000093046 34 6 0.000872460 -0.000856048 0.000275605 35 1 0.000061048 -0.000036848 0.000026420 36 1 0.000051260 -0.000048740 0.000031460 37 1 0.000050462 -0.000088241 0.000029976 38 6 0.000358275 -0.000426546 -0.000011385 39 1 0.000019813 -0.000046522 -0.000013474 40 7 0.000276951 0.000058351 0.000413846 41 1 0.000049150 0.000037025 0.000061734 42 1 0.000016330 -0.000029041 0.000062893 43 1 -0.000017029 0.000045131 0.000018681 44 1 -0.000374099 0.000253768 0.000076360 45 1 0.000006775 -0.000021123 -0.000009951 46 6 0.000382894 -0.000137351 0.000143879 47 1 0.000039115 -0.000016061 0.000015495 48 1 0.000031076 0.000000492 0.000017601 49 6 0.000176706 -0.000027069 0.000050464 50 6 0.000042953 0.000085343 -0.000004383 51 1 -0.000001378 -0.000007977 -0.000004096 52 1 -0.000008220 0.000015034 -0.000003728 53 1 0.000011265 0.000013573 0.000003856 54 6 0.000135405 -0.000034531 0.000022176 55 1 0.000016481 -0.000008322 0.000005357 56 6 0.000019510 0.000017582 -0.000057405 57 1 0.000001365 -0.000004416 -0.000006646 58 1 -0.000001842 0.000004197 -0.000006855 59 17 0.000159538 0.000379641 -0.000022586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076182 RMS 0.000633381 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 = 0.19143 NET REACTION COORDINATE UP TO THIS POINT = 11.60497 # 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 3.893755 -0.522573 0.825139 2 6 0 2.160077 0.415150 0.508179 3 6 0 2.536477 0.655886 -0.818592 4 6 0 2.501006 -0.461017 -1.792960 5 6 0 3.813737 -1.268973 -1.612019 6 6 0 3.934952 -1.672810 -0.157558 7 1 0 1.552330 -0.479946 0.640267 8 1 0 1.651163 -1.120873 -1.602917 9 1 0 2.434969 -0.080960 -2.815442 10 1 0 3.780088 -2.146165 -2.261771 11 1 0 4.672311 -0.672791 -1.935063 12 1 0 3.153456 -2.398093 0.095560 13 6 0 3.661642 -0.984609 2.248174 14 1 0 2.761635 -1.591831 2.355916 15 1 0 4.518116 -1.615186 2.516500 16 1 0 3.636251 -0.162015 2.963112 17 6 0 5.054530 0.442795 0.735338 18 1 0 4.886812 1.340536 1.334995 19 1 0 5.930566 -0.061886 1.154696 20 1 0 5.310045 0.737075 -0.282540 21 6 0 3.100274 1.944079 -1.285182 22 1 0 2.275839 2.494010 -1.759893 23 1 0 3.491458 2.573064 -0.486983 24 1 0 3.861000 1.794302 -2.053821 25 6 0 1.830546 1.517302 1.495004 26 1 0 2.047163 1.164159 2.506112 27 1 0 2.456655 2.398298 1.333614 28 6 0 0.328255 1.925439 1.479394 29 1 0 -0.277882 1.027943 1.627070 30 1 0 0.178714 2.539675 2.375711 31 6 0 -1.049869 2.254877 -0.610893 32 1 0 -1.361997 2.952020 -1.389531 33 6 0 -0.160901 2.716236 0.287425 34 6 0 0.320595 4.142700 0.211703 35 1 0 1.414053 4.220469 0.211889 36 1 0 -0.049069 4.645681 -0.683735 37 1 0 -0.027078 4.711998 1.081305 38 6 0 -1.738447 0.924979 -0.670521 39 1 0 -1.366369 0.236300 0.094140 40 7 0 6.698447 -3.554886 -0.446016 41 1 0 6.330454 -4.405824 -0.858583 42 1 0 7.386945 -3.193570 -1.097858 43 1 0 7.210630 -3.838637 0.382692 44 1 0 4.900575 -2.191405 -0.014627 45 1 0 -1.521392 0.460973 -1.641272 46 6 0 -3.268904 1.056669 -0.516476 47 1 0 -3.487392 1.524037 0.448185 48 1 0 -3.640956 1.741192 -1.290116 49 6 0 -3.998571 -0.260683 -0.624725 50 6 0 -3.992894 -0.901469 -1.984165 51 1 0 -2.991469 -1.246828 -2.264725 52 1 0 -4.667508 -1.753760 -2.058632 53 1 0 -4.299684 -0.173624 -2.742709 54 6 0 -4.607903 -0.772905 0.457066 55 1 0 -4.587952 -0.197489 1.380466 56 6 0 -5.342056 -2.063438 0.541155 57 1 0 -5.041808 -2.628976 1.424148 58 1 0 -5.211067 -2.693103 -0.336182 59 17 0 -7.126178 -1.807656 0.724598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3264777 0.0852748 0.0761989 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1955.9579802036 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.09D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000037 -0.000003 0.000044 Rot= 1.000000 -0.000012 -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) = -1298.96005656 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.10168274D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004284965 0.002742684 0.000066288 2 6 0.004136563 -0.001755441 0.000473184 3 6 -0.000207408 0.000171921 -0.000973965 4 6 -0.000729487 0.000851889 -0.001208366 5 6 -0.000746521 0.000355885 0.000435358 6 6 -0.001746438 0.001203724 0.000693897 7 1 -0.000078281 -0.000108160 -0.000095729 8 1 -0.000078553 0.000054177 -0.000095815 9 1 0.000035353 0.000047036 -0.000116732 10 1 -0.000091325 0.000007841 0.000033105 11 1 -0.000026161 0.000008416 0.000023563 12 1 -0.000128140 0.000065801 0.000020934 13 6 -0.000782279 0.000454958 0.000448096 14 1 -0.000118937 0.000018419 0.000117501 15 1 -0.000265322 0.000129703 -0.000150023 16 1 0.000060939 -0.000015142 0.000058156 17 6 -0.002443294 0.001579887 -0.000161956 18 1 -0.000036300 -0.000113387 -0.000106322 19 1 0.000247339 -0.000430457 0.000350313 20 1 -0.000252185 0.000082038 0.000212761 21 6 -0.001100879 0.000610769 0.000289811 22 1 -0.000078778 -0.000008225 0.000023185 23 1 -0.000208365 -0.000125638 -0.000233965 24 1 0.000283340 0.000015774 -0.000743756 25 6 0.001777006 -0.001105164 0.000026576 26 1 0.000115091 -0.000054074 0.000011154 27 1 0.000123059 -0.000068930 0.000025588 28 6 0.001702623 -0.001535420 -0.000553091 29 1 0.000140534 -0.000125935 -0.000073824 30 1 0.000092905 -0.000141713 -0.000026108 31 6 0.000685771 -0.000622537 0.000147280 32 1 0.000023326 -0.000017373 0.000049822 33 6 0.001259793 -0.001064123 -0.000105567 34 6 0.000911024 -0.000899113 0.000282375 35 1 0.000059683 -0.000039178 0.000027642 36 1 0.000052000 -0.000049371 0.000031583 37 1 0.000052344 -0.000093591 0.000032295 38 6 0.000369181 -0.000447766 -0.000015530 39 1 0.000019161 -0.000046857 -0.000016669 40 7 0.000271454 0.000123147 0.000437217 41 1 0.000019894 -0.000038012 0.000028932 42 1 0.000051863 -0.000009191 0.000013995 43 1 -0.000012461 0.000030924 0.000063347 44 1 -0.000109516 0.000094042 0.000107185 45 1 0.000006067 -0.000020765 -0.000010996 46 6 0.000395167 -0.000142345 0.000146891 47 1 0.000040515 -0.000016562 0.000015991 48 1 0.000031475 0.000001929 0.000017799 49 6 0.000180266 -0.000026725 0.000051431 50 6 0.000045338 0.000085275 -0.000004122 51 1 -0.000003267 -0.000007409 -0.000003664 52 1 -0.000009527 0.000015934 -0.000004022 53 1 0.000011441 0.000014458 0.000003550 54 6 0.000137670 -0.000034399 0.000023056 55 1 0.000016982 -0.000008740 0.000005252 56 6 0.000020818 0.000018587 -0.000056884 57 1 0.000000803 -0.000003798 -0.000007362 58 1 -0.000002404 0.000004699 -0.000007026 59 17 0.000164007 0.000385627 -0.000023621 ------------------------------------------------------------------- Cartesian Forces: Max 0.004284965 RMS 0.000693393 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 = 0.19147 NET REACTION COORDINATE UP TO THIS POINT = 11.79643 # 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 3.880397 -0.513989 0.825197 2 6 0 2.172378 0.409378 0.509949 3 6 0 2.536302 0.656481 -0.821931 4 6 0 2.498705 -0.458419 -1.796785 5 6 0 3.811288 -1.267833 -1.610657 6 6 0 3.929582 -1.669110 -0.155370 7 1 0 1.553652 -0.480613 0.636110 8 1 0 1.648237 -1.117683 -1.607405 9 1 0 2.436499 -0.078860 -2.819687 10 1 0 3.776506 -2.145458 -2.259839 11 1 0 4.670686 -0.672824 -1.933711 12 1 0 3.147961 -2.394938 0.096339 13 6 0 3.658550 -0.982928 2.249436 14 1 0 2.757759 -1.588979 2.360441 15 1 0 4.514686 -1.614586 2.511475 16 1 0 3.637491 -0.162371 2.966862 17 6 0 5.048045 0.446093 0.736066 18 1 0 4.885016 1.343457 1.336685 19 1 0 5.921698 -0.066176 1.156349 20 1 0 5.304129 0.741535 -0.280750 21 6 0 3.097813 1.945224 -1.286476 22 1 0 2.269917 2.493354 -1.757538 23 1 0 3.488902 2.573852 -0.489551 24 1 0 3.854753 1.798715 -2.063197 25 6 0 1.836270 1.513816 1.495069 26 1 0 2.051994 1.161935 2.506671 27 1 0 2.461990 2.395362 1.334827 28 6 0 0.333622 1.920612 1.477582 29 1 0 -0.271846 1.022430 1.623986 30 1 0 0.182903 2.533539 2.374634 31 6 0 -1.047722 2.252928 -0.610439 32 1 0 -1.361017 2.951311 -1.387505 33 6 0 -0.156948 2.712896 0.287035 34 6 0 0.323417 4.139894 0.212545 35 1 0 1.416796 4.218794 0.213035 36 1 0 -0.046748 4.643457 -0.682359 37 1 0 -0.024811 4.707974 1.082716 38 6 0 -1.737311 0.923586 -0.670595 39 1 0 -1.365504 0.234164 0.093525 40 7 0 6.699176 -3.554648 -0.444968 41 1 0 6.331855 -4.406353 -0.856677 42 1 0 7.388708 -3.194460 -1.096418 43 1 0 7.210086 -3.837044 0.385014 44 1 0 4.894405 -2.186094 -0.009880 45 1 0 -1.521094 0.459991 -1.641747 46 6 0 -3.267685 1.056227 -0.516034 47 1 0 -3.485630 1.523331 0.448875 48 1 0 -3.639542 1.741229 -1.289342 49 6 0 -3.998014 -0.260770 -0.624566 50 6 0 -3.992758 -0.901219 -1.984173 51 1 0 -2.991579 -1.247169 -2.264894 52 1 0 -4.667898 -1.753077 -2.058790 53 1 0 -4.299180 -0.173025 -2.742537 54 6 0 -4.607479 -0.773005 0.457140 55 1 0 -4.587218 -0.197853 1.380697 56 6 0 -5.341994 -2.063374 0.540993 57 1 0 -5.041768 -2.629137 1.423848 58 1 0 -5.211164 -2.692901 -0.336468 59 17 0 -7.126006 -1.807244 0.724582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3267747 0.0853131 0.0762529 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1956.6702296288 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000094 -0.000023 0.000019 Rot= 1.000000 -0.000010 -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) = -1298.96057599 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 0.10152153D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004556788 0.002625612 0.000010732 2 6 0.003857084 -0.002472904 0.000671250 3 6 -0.000029787 0.000396839 -0.001336075 4 6 -0.000816347 0.000947449 -0.001284577 5 6 -0.000806391 0.000373526 0.000435840 6 6 -0.002084610 0.001456141 0.000686821 7 1 0.000446404 0.000367249 -0.000057865 8 1 -0.000056567 0.000080734 -0.000100241 9 1 0.000040433 0.000030763 -0.000067603 10 1 -0.000089739 0.000038458 0.000043877 11 1 -0.000053207 0.000000649 0.000040983 12 1 -0.000130561 0.000091120 0.000017675 13 6 -0.001351016 0.000831240 0.000455111 14 1 -0.000027973 0.000127150 0.000094645 15 1 0.000209851 -0.000197398 -0.000132122 16 1 0.000006260 -0.000022359 0.000136442 17 6 -0.001782637 0.000366367 0.000901921 18 1 -0.000040032 0.000191673 0.000134729 19 1 -0.000714179 0.000449825 -0.000404940 20 1 -0.000005746 0.000066354 -0.000160044 21 6 -0.000515218 0.000033894 -0.001700624 22 1 -0.000243538 0.000053466 0.000058174 23 1 0.000196919 0.000193527 0.000251945 24 1 -0.000726030 0.000176151 0.000668097 25 6 0.001885140 -0.001134831 0.000001218 26 1 0.000114145 -0.000061161 -0.000005709 27 1 0.000124737 -0.000065079 0.000026330 28 6 0.001826941 -0.001619349 -0.000604390 29 1 0.000150759 -0.000129060 -0.000078060 30 1 0.000091641 -0.000148008 -0.000027940 31 6 0.000717009 -0.000651098 0.000158097 32 1 0.000021563 -0.000016107 0.000050152 33 6 0.001322092 -0.001123828 -0.000125738 34 6 0.000949970 -0.000946705 0.000296394 35 1 0.000061413 -0.000039847 0.000026999 36 1 0.000052099 -0.000049157 0.000032270 37 1 0.000052593 -0.000096122 0.000032252 38 6 0.000378312 -0.000466710 -0.000026916 39 1 0.000019535 -0.000048426 -0.000016487 40 7 0.000287274 0.000076102 0.000375765 41 1 0.000038484 0.000004330 0.000051523 42 1 0.000027834 -0.000028543 0.000056651 43 1 -0.000019593 0.000047381 0.000042735 44 1 0.000114611 0.000019028 0.000219892 45 1 0.000005393 -0.000021450 -0.000011872 46 6 0.000406983 -0.000146515 0.000152238 47 1 0.000040959 -0.000017109 0.000015794 48 1 0.000031613 0.000001607 0.000018602 49 6 0.000183609 -0.000026269 0.000052499 50 6 0.000043061 0.000089428 -0.000005596 51 1 -0.000003266 -0.000008499 -0.000003418 52 1 -0.000009465 0.000016737 -0.000004105 53 1 0.000012270 0.000013628 0.000004195 54 6 0.000140751 -0.000034053 0.000024045 55 1 0.000017041 -0.000008599 0.000005250 56 6 0.000020917 0.000019900 -0.000059037 57 1 0.000001005 -0.000004031 -0.000006771 58 1 -0.000002326 0.000004795 -0.000006718 59 17 0.000168311 0.000392092 -0.000024298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556788 RMS 0.000725774 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 = 0.19143 NET REACTION COORDINATE UP TO THIS POINT = 11.98787 # 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 3.867124 -0.506159 0.825466 2 6 0 2.184780 0.403416 0.511703 3 6 0 2.535729 0.657561 -0.825770 4 6 0 2.496395 -0.455715 -1.800521 5 6 0 3.808915 -1.266635 -1.609360 6 6 0 3.923907 -1.665176 -0.153239 7 1 0 1.561590 -0.482061 0.635412 8 1 0 1.645501 -1.114413 -1.611547 9 1 0 2.437895 -0.077168 -2.823821 10 1 0 3.773038 -2.144517 -2.258068 11 1 0 4.669020 -0.672700 -1.932278 12 1 0 3.142334 -2.391724 0.096898 13 6 0 3.655362 -0.980968 2.251054 14 1 0 2.754237 -1.585651 2.365152 15 1 0 4.513066 -1.615559 2.504378 16 1 0 3.639070 -0.163470 2.972100 17 6 0 5.041490 0.448641 0.737445 18 1 0 4.882627 1.347335 1.338017 19 1 0 5.913437 -0.064009 1.153955 20 1 0 5.298867 0.743804 -0.279983 21 6 0 3.094907 1.946524 -1.288925 22 1 0 2.264458 2.495282 -1.755986 23 1 0 3.488819 2.573252 -0.490028 24 1 0 3.849248 1.801026 -2.064148 25 6 0 1.841950 1.510388 1.494966 26 1 0 2.056846 1.159690 2.506972 27 1 0 2.467105 2.392579 1.335748 28 6 0 0.339012 1.915796 1.475749 29 1 0 -0.265794 1.016941 1.620849 30 1 0 0.187010 2.527412 2.373527 31 6 0 -1.045591 2.251004 -0.609971 32 1 0 -1.360093 2.950649 -1.385443 33 6 0 -0.153000 2.709563 0.286650 34 6 0 0.326220 4.137102 0.213414 35 1 0 1.419510 4.217137 0.214144 36 1 0 -0.044507 4.641281 -0.680928 37 1 0 -0.022581 4.703968 1.084143 38 6 0 -1.736186 0.922218 -0.670676 39 1 0 -1.364628 0.232067 0.092902 40 7 0 6.699828 -3.554385 -0.443956 41 1 0 6.333108 -4.406736 -0.854811 42 1 0 7.390255 -3.195118 -1.094898 43 1 0 7.209571 -3.835374 0.387219 44 1 0 4.889626 -2.180729 -0.003190 45 1 0 -1.520814 0.459044 -1.642232 46 6 0 -3.266477 1.055800 -0.515587 47 1 0 -3.483902 1.522638 0.449563 48 1 0 -3.638165 1.741273 -1.288561 49 6 0 -3.997460 -0.260842 -0.624411 50 6 0 -3.992619 -0.900951 -1.984187 51 1 0 -2.991680 -1.247485 -2.265055 52 1 0 -4.668269 -1.752390 -2.058952 53 1 0 -4.298680 -0.172423 -2.742375 54 6 0 -4.607051 -0.773105 0.457209 55 1 0 -4.586495 -0.198213 1.380921 56 6 0 -5.341915 -2.063315 0.540820 57 1 0 -5.041717 -2.629297 1.423544 58 1 0 -5.211241 -2.692706 -0.336760 59 17 0 -7.125821 -1.806854 0.724555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3270646 0.0853512 0.0763070 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1957.4033821811 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.07D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000021 -0.000010 0.000064 Rot= 1.000000 -0.000013 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) = -1298.96111841 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.10336599D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004456415 0.002969048 0.000287171 2 6 0.004798680 -0.001565006 0.000492873 3 6 -0.000259287 0.000147813 -0.001129110 4 6 -0.000875839 0.000995598 -0.001368010 5 6 -0.000844877 0.000472721 0.000546742 6 6 -0.001428177 0.001046363 0.000985073 7 1 -0.000376508 -0.000381886 -0.000122040 8 1 -0.000079624 0.000060967 -0.000098826 9 1 0.000033469 0.000046396 -0.000137589 10 1 -0.000093973 0.000020355 0.000047212 11 1 -0.000039496 0.000007450 0.000036826 12 1 -0.000135224 0.000065542 0.000014633 13 6 -0.000659700 0.000326268 0.000487034 14 1 -0.000183071 -0.000012164 0.000153445 15 1 -0.000385280 0.000235990 -0.000165381 16 1 0.000076839 0.000002438 0.000092273 17 6 -0.002739541 0.001527446 -0.000097347 18 1 -0.000053959 0.000010461 -0.000042995 19 1 0.000289914 -0.000482164 0.000357255 20 1 -0.000249131 0.000101850 0.000190966 21 6 -0.001388244 0.000920097 0.000531691 22 1 0.000050264 -0.000066645 0.000087886 23 1 -0.000323456 -0.000237047 -0.000425073 24 1 0.000399549 0.000014291 -0.000989438 25 6 0.002000989 -0.001216990 -0.000071113 26 1 0.000126253 -0.000056421 0.000016656 27 1 0.000130520 -0.000077673 0.000020724 28 6 0.001893089 -0.001713053 -0.000661557 29 1 0.000154186 -0.000135576 -0.000083464 30 1 0.000103620 -0.000158367 -0.000031771 31 6 0.000737095 -0.000679152 0.000154090 32 1 0.000025061 -0.000019539 0.000056469 33 6 0.001386229 -0.001171942 -0.000142595 34 6 0.000979861 -0.000986163 0.000296384 35 1 0.000066465 -0.000041059 0.000028912 36 1 0.000055312 -0.000055458 0.000036948 37 1 0.000056566 -0.000102301 0.000035968 38 6 0.000388138 -0.000483725 -0.000033221 39 1 0.000020321 -0.000052001 -0.000018106 40 7 0.000272009 0.000080412 0.000403440 41 1 0.000041230 0.000000485 0.000048255 42 1 0.000045862 -0.000024940 0.000032945 43 1 -0.000027761 0.000046463 0.000038635 44 1 -0.000613528 0.000343148 -0.000018366 45 1 0.000006009 -0.000021671 -0.000012007 46 6 0.000416950 -0.000149761 0.000153996 47 1 0.000043144 -0.000017672 0.000017404 48 1 0.000033770 0.000001525 0.000019316 49 6 0.000186848 -0.000026650 0.000053404 50 6 0.000042397 0.000089820 -0.000003996 51 1 -0.000003168 -0.000008867 -0.000003890 52 1 -0.000009962 0.000017687 -0.000004065 53 1 0.000012835 0.000015213 0.000003693 54 6 0.000142978 -0.000033154 0.000024113 55 1 0.000017822 -0.000009086 0.000005652 56 6 0.000021244 0.000021269 -0.000058055 57 1 0.000001452 -0.000004025 -0.000007568 58 1 -0.000001786 0.000004609 -0.000007296 59 17 0.000171038 0.000398432 -0.000025203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004798680 RMS 0.000758507 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 = 0.19119 NET REACTION COORDINATE UP TO THIS POINT = 12.17906 # 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 3.854290 -0.497840 0.826068 2 6 0 2.197233 0.397736 0.513353 3 6 0 2.535495 0.658182 -0.829285 4 6 0 2.493822 -0.452945 -1.804482 5 6 0 3.806340 -1.265233 -1.607717 6 6 0 3.918775 -1.661553 -0.150679 7 1 0 1.560186 -0.482085 0.629767 8 1 0 1.642488 -1.111173 -1.615917 9 1 0 2.439274 -0.075329 -2.828345 10 1 0 3.769417 -2.143456 -2.255925 11 1 0 4.667170 -0.672386 -1.930565 12 1 0 3.136857 -2.388474 0.097872 13 6 0 3.652524 -0.979534 2.252472 14 1 0 2.750433 -1.583070 2.370199 15 1 0 4.509776 -1.614640 2.499742 16 1 0 3.640497 -0.163907 2.976059 17 6 0 5.034957 0.451794 0.738372 18 1 0 4.880998 1.350744 1.339696 19 1 0 5.904869 -0.067836 1.155119 20 1 0 5.292754 0.747849 -0.278275 21 6 0 3.092344 1.947803 -1.290150 22 1 0 2.258664 2.494584 -1.753490 23 1 0 3.485650 2.574244 -0.493119 24 1 0 3.842591 1.805952 -2.074495 25 6 0 1.847764 1.506949 1.494809 26 1 0 2.061868 1.157466 2.507305 27 1 0 2.472595 2.389636 1.336777 28 6 0 0.344471 1.910895 1.473773 29 1 0 -0.259492 1.011224 1.617482 30 1 0 0.191270 2.521038 2.372357 31 6 0 -1.043488 2.249053 -0.609554 32 1 0 -1.359180 2.949971 -1.383386 33 6 0 -0.149038 2.706201 0.286178 34 6 0 0.329016 4.134277 0.214211 35 1 0 1.422241 4.215452 0.215244 36 1 0 -0.042239 4.639054 -0.679552 37 1 0 -0.020292 4.699816 1.085589 38 6 0 -1.735100 0.920835 -0.670803 39 1 0 -1.363805 0.229900 0.092201 40 7 0 6.700509 -3.554208 -0.443099 41 1 0 6.334669 -4.407259 -0.853150 42 1 0 7.392219 -3.196167 -1.093348 43 1 0 7.208731 -3.833762 0.389451 44 1 0 4.882198 -2.175071 0.000562 45 1 0 -1.520575 0.458085 -1.642770 46 6 0 -3.265303 1.055373 -0.515170 47 1 0 -3.482140 1.521930 0.450244 48 1 0 -3.636788 1.741333 -1.287800 49 6 0 -3.996942 -0.260918 -0.624267 50 6 0 -3.992511 -0.900709 -1.984200 51 1 0 -2.991820 -1.247871 -2.265206 52 1 0 -4.668707 -1.751693 -2.059117 53 1 0 -4.298159 -0.171828 -2.742224 54 6 0 -4.606659 -0.773187 0.457276 55 1 0 -4.585776 -0.198559 1.381145 56 6 0 -5.341867 -2.063242 0.540667 57 1 0 -5.041676 -2.629440 1.423255 58 1 0 -5.211336 -2.692502 -0.337031 59 17 0 -7.125669 -1.806456 0.724541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3273561 0.0853881 0.0763600 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1958.1148066147 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000116 -0.000013 -0.000000 Rot= 1.000000 -0.000009 -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) = -1298.96167753 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.10620854D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004820049 0.002624677 0.000241843 2 6 0.003812251 -0.002896119 0.000613403 3 6 0.000008484 0.000549738 -0.001515813 4 6 -0.000960479 0.001091399 -0.001407326 5 6 -0.000924247 0.000507199 0.000616465 6 6 -0.002669982 0.001786346 0.000682363 7 1 0.000755415 0.000664593 -0.000043708 8 1 -0.000074445 0.000072429 -0.000105433 9 1 0.000036545 0.000035628 -0.000074943 10 1 -0.000097595 0.000029090 0.000043044 11 1 -0.000043545 0.000015883 0.000039922 12 1 -0.000127953 0.000101432 0.000032496 13 6 -0.001429829 0.000859089 0.000668544 14 1 0.000041719 0.000164000 0.000064666 15 1 0.000217148 -0.000232574 -0.000103680 16 1 0.000025207 -0.000090754 0.000075592 17 6 -0.002030062 0.000670024 0.000888647 18 1 -0.000038194 0.000066155 0.000072042 19 1 -0.000576423 0.000333991 -0.000290563 20 1 -0.000053757 0.000080531 -0.000104387 21 6 -0.000652630 0.000025920 -0.002023618 22 1 -0.000283672 0.000058057 0.000054152 23 1 0.000275294 0.000256331 0.000350954 24 1 -0.000800203 0.000200540 0.000739025 25 6 0.002072016 -0.001208252 -0.000090778 26 1 0.000117878 -0.000066691 -0.000017478 27 1 0.000128435 -0.000055513 0.000023975 28 6 0.002036091 -0.001787093 -0.000702745 29 1 0.000158138 -0.000134835 -0.000085672 30 1 0.000086213 -0.000151467 -0.000024407 31 6 0.000772053 -0.000711799 0.000168575 32 1 0.000019653 -0.000014635 0.000049253 33 6 0.001446167 -0.001238063 -0.000155076 34 6 0.001037199 -0.001046324 0.000320768 35 1 0.000058173 -0.000042253 0.000026179 36 1 0.000050338 -0.000046375 0.000031122 37 1 0.000053798 -0.000098304 0.000033832 38 6 0.000400742 -0.000509453 -0.000044749 39 1 0.000018289 -0.000047994 -0.000019060 40 7 0.000286947 0.000105543 0.000358723 41 1 0.000024306 -0.000038154 0.000035879 42 1 0.000047015 -0.000021697 0.000036393 43 1 -0.000025343 0.000047637 0.000066259 44 1 0.000522558 -0.000194058 0.000314689 45 1 0.000003827 -0.000020043 -0.000012873 46 6 0.000434525 -0.000157757 0.000163296 47 1 0.000040950 -0.000017564 0.000015672 48 1 0.000030368 0.000003130 0.000018587 49 6 0.000190650 -0.000024904 0.000054757 50 6 0.000042726 0.000095510 -0.000006559 51 1 -0.000005020 -0.000009137 -0.000002389 52 1 -0.000011312 0.000017546 -0.000004582 53 1 0.000013128 0.000013609 0.000004087 54 6 0.000146568 -0.000033992 0.000026143 55 1 0.000016908 -0.000008570 0.000005043 56 6 0.000022610 0.000022406 -0.000061656 57 1 0.000000578 -0.000003625 -0.000006732 58 1 -0.000002788 0.000005217 -0.000006415 59 17 0.000176619 0.000404349 -0.000025746 ------------------------------------------------------------------- Cartesian Forces: Max 0.004820049 RMS 0.000793093 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 = 0.19111 NET REACTION COORDINATE UP TO THIS POINT = 12.37016 # 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 3.841330 -0.490389 0.826806 2 6 0 2.209367 0.391893 0.514690 3 6 0 2.534917 0.659506 -0.833305 4 6 0 2.491282 -0.450001 -1.808286 5 6 0 3.803849 -1.263771 -1.606079 6 6 0 3.912940 -1.657510 -0.148349 7 1 0 1.569487 -0.482947 0.629635 8 1 0 1.639598 -1.107829 -1.620073 9 1 0 2.440579 -0.073650 -2.832649 10 1 0 3.765790 -2.142293 -2.253840 11 1 0 4.665426 -0.671994 -1.928841 12 1 0 3.131301 -2.385319 0.098743 13 6 0 3.649533 -0.977859 2.254364 14 1 0 2.747296 -1.580182 2.374561 15 1 0 4.507751 -1.615732 2.493999 16 1 0 3.641843 -0.165054 2.980791 17 6 0 5.028472 0.454339 0.739932 18 1 0 4.878672 1.353734 1.341699 19 1 0 5.896661 -0.067167 1.153807 20 1 0 5.287201 0.750784 -0.276928 21 6 0 3.089159 1.949298 -1.292947 22 1 0 2.252769 2.496484 -1.751941 23 1 0 3.485978 2.573799 -0.493999 24 1 0 3.836259 1.808688 -2.076582 25 6 0 1.853527 1.503580 1.494414 26 1 0 2.066906 1.155058 2.507211 27 1 0 2.477685 2.387021 1.337487 28 6 0 0.350040 1.905975 1.471844 29 1 0 -0.253257 1.005621 1.614155 30 1 0 0.195292 2.514793 2.371146 31 6 0 -1.041321 2.247082 -0.609091 32 1 0 -1.358278 2.949305 -1.381274 33 6 0 -0.144977 2.702762 0.285745 34 6 0 0.331866 4.131401 0.215083 35 1 0 1.424973 4.213810 0.216308 36 1 0 -0.040046 4.636855 -0.678070 37 1 0 -0.018051 4.695711 1.087021 38 6 0 -1.733973 0.919443 -0.670913 39 1 0 -1.362938 0.227778 0.091534 40 7 0 6.701108 -3.553960 -0.442233 41 1 0 6.335949 -4.407864 -0.851280 42 1 0 7.393904 -3.197035 -1.091956 43 1 0 7.207818 -3.831842 0.391839 44 1 0 4.878199 -2.170302 0.007329 45 1 0 -1.520334 0.457159 -1.643309 46 6 0 -3.264089 1.054946 -0.514722 47 1 0 -3.480422 1.521242 0.450926 48 1 0 -3.635440 1.741375 -1.287011 49 6 0 -3.996388 -0.260985 -0.624107 50 6 0 -3.992372 -0.900444 -1.984207 51 1 0 -2.991928 -1.248222 -2.265335 52 1 0 -4.669103 -1.750991 -2.059273 53 1 0 -4.297630 -0.171237 -2.742071 54 6 0 -4.606228 -0.773281 0.457350 55 1 0 -4.585072 -0.198903 1.381366 56 6 0 -5.341776 -2.063181 0.540502 57 1 0 -5.041621 -2.629583 1.422972 58 1 0 -5.211398 -2.692314 -0.337306 59 17 0 -7.125475 -1.806080 0.724515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3276408 0.0854260 0.0764144 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1958.8529179527 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.04D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000020 -0.000019 0.000073 Rot= 1.000000 -0.000012 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) = -1298.96224898 A.U. after 12 cycles NFock= 12 Conv=0.17D-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 0.10897517D+03 **** Warning!!: The smallest alpha delta epsilon is 0.99340791D-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 -0.004288720 0.002859719 0.000457771 2 6 0.005055074 -0.001305774 0.000483358 3 6 -0.000289398 0.000163178 -0.001329408 4 6 -0.001024593 0.001143142 -0.001492054 5 6 -0.000945661 0.000591221 0.000648738 6 6 -0.001378874 0.001049150 0.001136693 7 1 -0.000619105 -0.000591299 -0.000142271 8 1 -0.000074457 0.000077380 -0.000100160 9 1 0.000030424 0.000031495 -0.000128809 10 1 -0.000097841 0.000038710 0.000058036 11 1 -0.000058725 0.000007742 0.000054177 12 1 -0.000153600 0.000072155 0.000018487 13 6 -0.000823013 0.000376558 0.000504095 14 1 -0.000204369 0.000009280 0.000172077 15 1 -0.000243814 0.000154303 -0.000161304 16 1 0.000067878 0.000034905 0.000188131 17 6 -0.002613839 0.001119317 0.000310377 18 1 -0.000073776 0.000113903 0.000053281 19 1 -0.000002260 -0.000184614 0.000113291 20 1 -0.000193265 0.000090354 0.000097303 21 6 -0.001356828 0.000968418 0.000238655 22 1 -0.000037295 0.000006330 0.000089307 23 1 -0.000307061 -0.000228226 -0.000434096 24 1 0.000261083 0.000033027 -0.000825759 25 6 0.002133276 -0.001258609 -0.000186129 26 1 0.000136176 -0.000060909 0.000010167 27 1 0.000135320 -0.000087405 0.000011841 28 6 0.002028462 -0.001835589 -0.000734006 29 1 0.000167326 -0.000148156 -0.000090368 30 1 0.000112579 -0.000172364 -0.000036237 31 6 0.000789963 -0.000733559 0.000159121 32 1 0.000029426 -0.000023166 0.000063025 33 6 0.001492219 -0.001269883 -0.000177862 34 6 0.001045969 -0.001068908 0.000304423 35 1 0.000074391 -0.000044904 0.000029590 36 1 0.000060358 -0.000063512 0.000042733 37 1 0.000062097 -0.000112928 0.000039736 38 6 0.000406350 -0.000517714 -0.000048937 39 1 0.000022256 -0.000058065 -0.000019327 40 7 0.000266271 0.000054935 0.000351021 41 1 0.000053282 0.000022785 0.000062400 42 1 0.000038242 -0.000035877 0.000055411 43 1 -0.000035475 0.000059257 0.000028836 44 1 -0.000775356 0.000436438 -0.000039596 45 1 0.000006519 -0.000023742 -0.000012829 46 6 0.000437973 -0.000157473 0.000159140 47 1 0.000046700 -0.000018874 0.000019112 48 1 0.000037086 0.000000785 0.000021078 49 6 0.000193541 -0.000026364 0.000055453 50 6 0.000039371 0.000093551 -0.000003467 51 1 -0.000003214 -0.000010011 -0.000004089 52 1 -0.000010433 0.000019693 -0.000004057 53 1 0.000014314 0.000016305 0.000004041 54 6 0.000147801 -0.000032132 0.000024940 55 1 0.000018939 -0.000009480 0.000006270 56 6 0.000022314 0.000024119 -0.000059017 57 1 0.000001864 -0.000004254 -0.000007801 58 1 -0.000001330 0.000004641 -0.000007769 59 17 0.000177455 0.000410997 -0.000026761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055074 RMS 0.000769537 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 = 0.19095 NET REACTION COORDINATE UP TO THIS POINT = 12.56112 # 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 3.829233 -0.482739 0.827971 2 6 0 2.221704 0.386412 0.516086 3 6 0 2.534461 0.660317 -0.837184 4 6 0 2.488332 -0.446946 -1.812430 5 6 0 3.801064 -1.262042 -1.604182 6 6 0 3.907691 -1.653774 -0.145529 7 1 0 1.566170 -0.482319 0.623043 8 1 0 1.636485 -1.104480 -1.624252 9 1 0 2.441646 -0.072160 -2.837453 10 1 0 3.762060 -2.140818 -2.251526 11 1 0 4.663315 -0.671304 -1.926778 12 1 0 3.125602 -2.381859 0.099941 13 6 0 3.646724 -0.976415 2.256112 14 1 0 2.743428 -1.577276 2.379976 15 1 0 4.505020 -1.615599 2.488867 16 1 0 3.643810 -0.165839 2.985780 17 6 0 5.021848 0.457214 0.741306 18 1 0 4.876208 1.357223 1.343529 19 1 0 5.888711 -0.067702 1.153509 20 1 0 5.280815 0.754018 -0.275437 21 6 0 3.086345 1.950831 -1.294574 22 1 0 2.246404 2.497068 -1.749053 23 1 0 3.483263 2.574515 -0.496985 24 1 0 3.829252 1.813562 -2.085801 25 6 0 1.859503 1.500164 1.493988 26 1 0 2.072199 1.152748 2.507215 27 1 0 2.483242 2.384132 1.338192 28 6 0 0.355724 1.900883 1.469740 29 1 0 -0.246684 0.999685 1.610632 30 1 0 0.199624 2.508218 2.369825 31 6 0 -1.039120 2.245014 -0.608683 32 1 0 -1.357295 2.948563 -1.379149 33 6 0 -0.140816 2.699204 0.285193 34 6 0 0.334790 4.128403 0.215882 35 1 0 1.427819 4.212058 0.217373 36 1 0 -0.037742 4.634493 -0.676629 37 1 0 -0.015666 4.691316 1.088504 38 6 0 -1.732861 0.917990 -0.671074 39 1 0 -1.362111 0.225518 0.090787 40 7 0 6.701732 -3.553780 -0.441466 41 1 0 6.337513 -4.408387 -0.849640 42 1 0 7.395857 -3.198075 -1.090365 43 1 0 7.206829 -3.830056 0.394055 44 1 0 4.870693 -2.164615 0.011211 45 1 0 -1.520105 0.456150 -1.643893 46 6 0 -3.262883 1.054505 -0.514303 47 1 0 -3.478612 1.520521 0.451614 48 1 0 -3.634032 1.741427 -1.286240 49 6 0 -3.995867 -0.261058 -0.623964 50 6 0 -3.992276 -0.900192 -1.984223 51 1 0 -2.992085 -1.248611 -2.265489 52 1 0 -4.669558 -1.750278 -2.059437 53 1 0 -4.297110 -0.170631 -2.741922 54 6 0 -4.605835 -0.773360 0.457416 55 1 0 -4.584351 -0.199249 1.381590 56 6 0 -5.341730 -2.063104 0.540344 57 1 0 -5.041581 -2.629717 1.422680 58 1 0 -5.211487 -2.692110 -0.337578 59 17 0 -7.125324 -1.805677 0.724496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3279358 0.0854627 0.0764683 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1959.5771282068 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.02D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000126 0.000004 -0.000000 Rot= 1.000000 -0.000010 -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) = -1298.96281900 A.U. after 12 cycles NFock= 12 Conv=0.16D-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 0.11139265D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97325765D-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 -0.004582420 0.002428250 0.000573807 2 6 0.003391274 -0.002899097 0.000385699 3 6 -0.000009532 0.000665063 -0.001571033 4 6 -0.001087257 0.001170622 -0.001454400 5 6 -0.001015450 0.000655703 0.000764246 6 6 -0.002578865 0.001674471 0.000805332 7 1 0.000981629 0.000831490 -0.000028190 8 1 -0.000099220 0.000064515 -0.000114973 9 1 0.000025099 0.000050063 -0.000113357 10 1 -0.000108149 0.000029220 0.000052018 11 1 -0.000046645 0.000029698 0.000045453 12 1 -0.000127448 0.000105630 0.000039696 13 6 -0.001110979 0.000626167 0.000843438 14 1 -0.000000251 0.000132307 0.000076202 15 1 -0.000054730 -0.000053549 -0.000090177 16 1 0.000058175 -0.000144745 -0.000004858 17 6 -0.002495126 0.001200475 0.000514501 18 1 -0.000057073 0.000050636 0.000019330 19 1 -0.000090332 -0.000118570 0.000063966 20 1 -0.000164504 0.000121180 0.000036574 21 6 -0.001120365 0.000384139 -0.001690115 22 1 -0.000088320 -0.000052043 0.000112008 23 1 0.000186469 0.000165454 0.000208968 24 1 -0.000567853 0.000188000 0.000332667 25 6 0.002141321 -0.001202535 -0.000210671 26 1 0.000136939 -0.000076586 -0.000021361 27 1 0.000139482 -0.000050605 0.000019190 28 6 0.002132063 -0.001860077 -0.000744694 29 1 0.000176093 -0.000153622 -0.000094790 30 1 0.000094983 -0.000166288 -0.000026495 31 6 0.000821543 -0.000764811 0.000166889 32 1 0.000024929 -0.000018511 0.000054098 33 6 0.001531467 -0.001322072 -0.000186484 34 6 0.001099713 -0.001123276 0.000322425 35 1 0.000066469 -0.000048407 0.000028173 36 1 0.000056759 -0.000054405 0.000034541 37 1 0.000062321 -0.000113197 0.000037474 38 6 0.000419090 -0.000543074 -0.000054805 39 1 0.000020327 -0.000055370 -0.000021291 40 7 0.000264010 0.000113320 0.000338794 41 1 0.000027152 -0.000044950 0.000035237 42 1 0.000059031 -0.000021664 0.000026303 43 1 -0.000032630 0.000051017 0.000072613 44 1 0.000370434 -0.000144264 0.000251374 45 1 0.000004483 -0.000023627 -0.000014547 46 6 0.000455222 -0.000165846 0.000166331 47 1 0.000046198 -0.000019418 0.000017172 48 1 0.000034728 0.000003126 0.000020146 49 6 0.000197164 -0.000024312 0.000056593 50 6 0.000042589 0.000098604 -0.000005027 51 1 -0.000005347 -0.000010055 -0.000002857 52 1 -0.000013321 0.000018668 -0.000004864 53 1 0.000014104 0.000015464 0.000004224 54 6 0.000150891 -0.000032852 0.000027588 55 1 0.000018658 -0.000009409 0.000005418 56 6 0.000024713 0.000025184 -0.000061543 57 1 0.000000545 -0.000003566 -0.000007488 58 1 -0.000002952 0.000005800 -0.000006884 59 17 0.000182705 0.000416537 -0.000027584 ------------------------------------------------------------------- Cartesian Forces: Max 0.004582420 RMS 0.000782228 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 = 0.19125 NET REACTION COORDINATE UP TO THIS POINT = 12.75236 # 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 3.816931 -0.475721 0.829404 2 6 0 2.233220 0.380962 0.516810 3 6 0 2.533788 0.661937 -0.841452 4 6 0 2.485404 -0.443707 -1.816396 5 6 0 3.798257 -1.260161 -1.602094 6 6 0 3.901908 -1.649831 -0.142816 7 1 0 1.577033 -0.482822 0.623537 8 1 0 1.633297 -1.100996 -1.628429 9 1 0 2.442646 -0.070520 -2.842068 10 1 0 3.758288 -2.139215 -2.249060 11 1 0 4.661243 -0.670424 -1.924521 12 1 0 3.120137 -2.378793 0.101229 13 6 0 3.643934 -0.975207 2.258265 14 1 0 2.740323 -1.575071 2.384479 15 1 0 4.501951 -1.616002 2.485423 16 1 0 3.644772 -0.166754 2.989597 17 6 0 5.015218 0.460040 0.742977 18 1 0 4.874245 1.360116 1.346117 19 1 0 5.880537 -0.070070 1.153924 20 1 0 5.274584 0.757938 -0.273367 21 6 0 3.082751 1.952707 -1.297461 22 1 0 2.240934 2.498502 -1.747964 23 1 0 3.482931 2.574688 -0.498948 24 1 0 3.821982 1.817164 -2.090649 25 6 0 1.865423 1.496868 1.493221 26 1 0 2.077690 1.150112 2.506589 27 1 0 2.488353 2.381698 1.338535 28 6 0 0.361565 1.895746 1.467715 29 1 0 -0.240042 0.993749 1.607078 30 1 0 0.203677 2.501710 2.368512 31 6 0 -1.036791 2.242862 -0.608229 32 1 0 -1.356253 2.947779 -1.376973 33 6 0 -0.136485 2.695499 0.284675 34 6 0 0.337844 4.125275 0.216756 35 1 0 1.430734 4.210302 0.218423 36 1 0 -0.035435 4.632098 -0.675084 37 1 0 -0.013273 4.686867 1.089978 38 6 0 -1.731670 0.916480 -0.671216 39 1 0 -1.361204 0.223224 0.090042 40 7 0 6.702294 -3.553551 -0.440730 41 1 0 6.338907 -4.409046 -0.847932 42 1 0 7.397725 -3.199113 -1.088972 43 1 0 7.205564 -3.828070 0.396492 44 1 0 4.865824 -2.160175 0.016593 45 1 0 -1.519877 0.455149 -1.644499 46 6 0 -3.261597 1.054050 -0.513843 47 1 0 -3.476799 1.519804 0.452313 48 1 0 -3.632614 1.741458 -1.285429 49 6 0 -3.995291 -0.261125 -0.623797 50 6 0 -3.992141 -0.899921 -1.984226 51 1 0 -2.992213 -1.248998 -2.265613 52 1 0 -4.669996 -1.749543 -2.059589 53 1 0 -4.296560 -0.170021 -2.741766 54 6 0 -4.605392 -0.773450 0.457494 55 1 0 -4.583631 -0.199591 1.381817 56 6 0 -5.341638 -2.063031 0.540179 57 1 0 -5.041532 -2.629846 1.422401 58 1 0 -5.211548 -2.691916 -0.337848 59 17 0 -7.125128 -1.805278 0.724468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3282217 0.0855012 0.0765242 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1960.3325326291 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.00D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000028 -0.000027 0.000069 Rot= 1.000000 -0.000011 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) = -1298.96337660 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 0.11322065D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95346735D-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 -0.003611322 0.002394250 0.000606039 2 6 0.004850761 -0.000743726 0.000350950 3 6 -0.000339988 0.000172793 -0.001383242 4 6 -0.001143380 0.001216313 -0.001505987 5 6 -0.001044387 0.000709183 0.000743340 6 6 -0.001785131 0.001262608 0.001020718 7 1 -0.000974956 -0.000856199 -0.000181865 8 1 -0.000082171 0.000096535 -0.000110030 9 1 0.000026756 0.000024406 -0.000130758 10 1 -0.000106253 0.000044485 0.000061561 11 1 -0.000063944 0.000019713 0.000067099 12 1 -0.000179153 0.000088214 0.000031748 13 6 -0.001236023 0.000563751 0.000565254 14 1 -0.000126929 0.000100062 0.000151083 15 1 0.000087868 -0.000091464 -0.000137757 16 1 0.000040051 0.000050218 0.000280299 17 6 -0.002080657 0.000573999 0.000950316 18 1 -0.000093780 0.000082436 0.000101453 19 1 -0.000502173 0.000336484 -0.000250801 20 1 -0.000121248 0.000075364 -0.000040307 21 6 -0.001045913 0.000783860 -0.000455207 22 1 -0.000338508 0.000187666 0.000012947 23 1 -0.000172353 -0.000103431 -0.000271791 24 1 -0.000040669 0.000081255 -0.000383781 25 6 0.002133140 -0.001198402 -0.000311956 26 1 0.000152000 -0.000064885 0.000008313 27 1 0.000146057 -0.000096658 0.000002456 28 6 0.002043409 -0.001863342 -0.000741828 29 1 0.000187444 -0.000160933 -0.000097859 30 1 0.000121306 -0.000191203 -0.000039614 31 6 0.000835575 -0.000781999 0.000151946 32 1 0.000038730 -0.000030162 0.000068108 33 6 0.001548332 -0.001333836 -0.000203340 34 6 0.001096652 -0.001131951 0.000297132 35 1 0.000085940 -0.000054509 0.000031164 36 1 0.000071489 -0.000075133 0.000048306 37 1 0.000073306 -0.000130229 0.000043055 38 6 0.000423046 -0.000549753 -0.000058167 39 1 0.000025042 -0.000066658 -0.000021262 40 7 0.000239093 0.000071939 0.000295416 41 1 0.000049160 0.000005385 0.000062607 42 1 0.000043379 -0.000033998 0.000063664 43 1 -0.000033127 0.000063134 0.000045587 44 1 -0.000380391 0.000261141 0.000093156 45 1 0.000008936 -0.000028848 -0.000013138 46 6 0.000457287 -0.000165113 0.000159963 47 1 0.000053693 -0.000021328 0.000021092 48 1 0.000044191 -0.000000150 0.000023962 49 6 0.000199802 -0.000025620 0.000056977 50 6 0.000038236 0.000093764 -0.000002486 51 1 -0.000004148 -0.000010401 -0.000004639 52 1 -0.000011095 0.000022649 -0.000004178 53 1 0.000015928 0.000018120 0.000005093 54 6 0.000151869 -0.000030700 0.000026091 55 1 0.000021582 -0.000010545 0.000007039 56 6 0.000025101 0.000027472 -0.000058032 57 1 0.000001675 -0.000004429 -0.000008593 58 1 -0.000001643 0.000005476 -0.000008607 59 17 0.000182509 0.000422932 -0.000028708 ------------------------------------------------------------------- Cartesian Forces: Max 0.004850761 RMS 0.000732834 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 = 0.19123 NET REACTION COORDINATE UP TO THIS POINT = 12.94359 # 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 3.806209 -0.469253 0.831173 2 6 0 2.244550 0.376087 0.517559 3 6 0 2.533045 0.663023 -0.845594 4 6 0 2.481953 -0.440273 -1.820750 5 6 0 3.795150 -1.258032 -1.599905 6 6 0 3.896196 -1.645819 -0.139872 7 1 0 1.569821 -0.480995 0.614900 8 1 0 1.629615 -1.097314 -1.633033 9 1 0 2.443705 -0.068993 -2.847252 10 1 0 3.754145 -2.137332 -2.246479 11 1 0 4.658773 -0.669248 -1.922076 12 1 0 3.113702 -2.374706 0.102815 13 6 0 3.641045 -0.973635 2.260530 14 1 0 2.736358 -1.571381 2.390109 15 1 0 4.499741 -1.617601 2.479605 16 1 0 3.647550 -0.167962 2.995829 17 6 0 5.008673 0.462608 0.745010 18 1 0 4.869891 1.362965 1.348290 19 1 0 5.873440 -0.065788 1.152408 20 1 0 5.267687 0.760610 -0.271915 21 6 0 3.079501 1.954620 -1.299955 22 1 0 2.232656 2.500775 -1.744291 23 1 0 3.481428 2.575116 -0.501860 24 1 0 3.814186 1.822289 -2.098530 25 6 0 1.871600 1.493551 1.492481 26 1 0 2.083601 1.147470 2.506072 27 1 0 2.494372 2.378701 1.338881 28 6 0 0.367571 1.890368 1.465541 29 1 0 -0.232644 0.987109 1.603099 30 1 0 0.208011 2.494498 2.367271 31 6 0 -1.034341 2.240542 -0.607810 32 1 0 -1.354967 2.946843 -1.374766 33 6 0 -0.131997 2.691605 0.284074 34 6 0 0.341115 4.121913 0.217608 35 1 0 1.433941 4.208110 0.219555 36 1 0 -0.032780 4.629464 -0.673513 37 1 0 -0.010460 4.681877 1.091674 38 6 0 -1.730434 0.914846 -0.671410 39 1 0 -1.360284 0.220656 0.089172 40 7 0 6.702865 -3.553308 -0.439943 41 1 0 6.340553 -4.409757 -0.846014 42 1 0 7.399761 -3.200176 -1.087265 43 1 0 7.204290 -3.825823 0.399045 44 1 0 4.859570 -2.155079 0.021901 45 1 0 -1.519599 0.453989 -1.645149 46 6 0 -3.260248 1.053556 -0.513382 47 1 0 -3.474710 1.518976 0.453098 48 1 0 -3.631006 1.741548 -1.284555 49 6 0 -3.994718 -0.261198 -0.623639 50 6 0 -3.992036 -0.899641 -1.984242 51 1 0 -2.992393 -1.249439 -2.265775 52 1 0 -4.670531 -1.748728 -2.059782 53 1 0 -4.295954 -0.169327 -2.741591 54 6 0 -4.604951 -0.773534 0.457569 55 1 0 -4.582792 -0.199984 1.382076 56 6 0 -5.341570 -2.062944 0.540007 57 1 0 -5.041479 -2.630000 1.422079 58 1 0 -5.211637 -2.691678 -0.338156 59 17 0 -7.124952 -1.804853 0.724443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3285289 0.0855388 0.0765808 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1961.0665555045 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.97D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000140 0.000018 0.000008 Rot= 1.000000 -0.000012 -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) = -1298.96390481 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.11522709D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93488505D-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 -0.003901622 0.001931034 0.000923977 2 6 0.002163560 -0.002751154 0.000106013 3 6 -0.000010803 0.000828485 -0.001648821 4 6 -0.001168590 0.001187448 -0.001469018 5 6 -0.001111384 0.000782953 0.000835581 6 6 -0.001827602 0.001092920 0.001021166 7 1 0.001458383 0.001132593 0.000042237 8 1 -0.000073078 0.000083253 -0.000122038 9 1 0.000002326 0.000032466 -0.000061995 10 1 -0.000092238 0.000038734 0.000068619 11 1 -0.000051746 0.000030805 0.000045858 12 1 -0.000096600 0.000102167 0.000029852 13 6 -0.000606435 0.000250602 0.000925345 14 1 -0.000101486 0.000082237 0.000090078 15 1 -0.000435832 0.000224430 -0.000061297 16 1 0.000092990 -0.000172520 -0.000069135 17 6 -0.002953192 0.001698858 0.000040437 18 1 -0.000082746 0.000178259 0.000035523 19 1 0.000523896 -0.000676361 0.000462855 20 1 -0.000242431 0.000170622 0.000153516 21 6 -0.001709054 0.000923574 -0.001158931 22 1 0.000295919 -0.000250206 0.000241218 23 1 0.000021070 0.000018202 -0.000050553 24 1 -0.000279805 0.000157544 -0.000185110 25 6 0.002105441 -0.001092448 -0.000337757 26 1 0.000130261 -0.000078537 -0.000024135 27 1 0.000122453 -0.000030942 0.000006584 28 6 0.002100416 -0.001852194 -0.000707068 29 1 0.000180461 -0.000137705 -0.000094925 30 1 0.000079769 -0.000171458 -0.000029388 31 6 0.000869836 -0.000818881 0.000165150 32 1 0.000030255 -0.000021032 0.000048089 33 6 0.001550293 -0.001370001 -0.000195283 34 6 0.001172582 -0.001199768 0.000327287 35 1 0.000070643 -0.000055313 0.000025838 36 1 0.000060409 -0.000054447 0.000036058 37 1 0.000068500 -0.000113877 0.000035911 38 6 0.000442597 -0.000584314 -0.000069236 39 1 0.000020543 -0.000056496 -0.000021256 40 7 0.000236033 0.000087554 0.000325005 41 1 0.000045637 -0.000007716 0.000050830 42 1 0.000052842 -0.000030119 0.000036304 43 1 -0.000048601 0.000064118 0.000044567 44 1 -0.000306485 0.000122306 0.000004027 45 1 0.000005997 -0.000024148 -0.000013741 46 6 0.000483768 -0.000177923 0.000174098 47 1 0.000047936 -0.000021106 0.000016653 48 1 0.000037187 0.000002220 0.000022407 49 6 0.000203451 -0.000022611 0.000058288 50 6 0.000038397 0.000103341 -0.000005900 51 1 -0.000006477 -0.000010848 -0.000002555 52 1 -0.000013320 0.000021574 -0.000005201 53 1 0.000016150 0.000015166 0.000005165 54 6 0.000158445 -0.000031302 0.000030953 55 1 0.000019464 -0.000010485 0.000004622 56 6 0.000026936 0.000029006 -0.000062974 57 1 0.000000885 -0.000003884 -0.000008125 58 1 -0.000002479 0.000006309 -0.000006881 59 17 0.000186270 0.000429015 -0.000028789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901622 RMS 0.000737205 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 = 0.19121 NET REACTION COORDINATE UP TO THIS POINT = 13.13481 # 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 3.795311 -0.463150 0.833444 2 6 0 2.254462 0.371551 0.517360 3 6 0 2.532132 0.665095 -0.850174 4 6 0 2.478627 -0.436702 -1.824853 5 6 0 3.791853 -1.255654 -1.597331 6 6 0 3.890743 -1.642358 -0.136705 7 1 0 1.582750 -0.481128 0.616209 8 1 0 1.626100 -1.093407 -1.637185 9 1 0 2.444140 -0.067648 -2.852044 10 1 0 3.750252 -2.135136 -2.243586 11 1 0 4.656208 -0.667773 -1.919073 12 1 0 3.108083 -2.371543 0.104614 13 6 0 3.638413 -0.972927 2.262967 14 1 0 2.732693 -1.569262 2.395320 15 1 0 4.495372 -1.617748 2.478178 16 1 0 3.648891 -0.168721 2.999307 17 6 0 5.001818 0.465839 0.746907 18 1 0 4.867917 1.366303 1.351539 19 1 0 5.865619 -0.070232 1.154185 20 1 0 5.260519 0.765488 -0.269223 21 6 0 3.075237 1.957135 -1.302934 22 1 0 2.227072 2.502021 -1.743051 23 1 0 3.479976 2.576352 -0.505512 24 1 0 3.805094 1.827312 -2.107320 25 6 0 1.877636 1.490507 1.491267 26 1 0 2.089768 1.144542 2.504709 27 1 0 2.499571 2.376500 1.338612 28 6 0 0.373655 1.884958 1.463483 29 1 0 -0.225201 0.980476 1.599016 30 1 0 0.211837 2.487318 2.366047 31 6 0 -1.031702 2.238068 -0.607376 32 1 0 -1.353529 2.945787 -1.372570 33 6 0 -0.127323 2.687517 0.283491 34 6 0 0.344632 4.118329 0.218517 35 1 0 1.437330 4.205818 0.220595 36 1 0 -0.030030 4.626758 -0.671825 37 1 0 -0.007479 4.676795 1.093328 38 6 0 -1.729079 0.913096 -0.671622 39 1 0 -1.359228 0.217979 0.088238 40 7 0 6.703407 -3.553123 -0.439286 41 1 0 6.342434 -4.410572 -0.844372 42 1 0 7.402075 -3.201484 -1.085518 43 1 0 7.202408 -3.823520 0.401799 44 1 0 4.852409 -2.151211 0.024587 45 1 0 -1.519320 0.452824 -1.645888 46 6 0 -3.258772 1.053026 -0.512879 47 1 0 -3.472563 1.518123 0.453898 48 1 0 -3.629357 1.741605 -1.283622 49 6 0 -3.994081 -0.261262 -0.623464 50 6 0 -3.991903 -0.899339 -1.984250 51 1 0 -2.992574 -1.249967 -2.265881 52 1 0 -4.671119 -1.747837 -2.059979 53 1 0 -4.295244 -0.168614 -2.741434 54 6 0 -4.604456 -0.773614 0.457655 55 1 0 -4.581943 -0.200359 1.382332 56 6 0 -5.341471 -2.062837 0.539827 57 1 0 -5.041425 -2.630128 1.421764 58 1 0 -5.211701 -2.691432 -0.338456 59 17 0 -7.124746 -1.804389 0.724410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3288168 0.0855790 0.0766390 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1961.8408715442 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.95D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000041 -0.000031 0.000060 Rot= 1.000000 -0.000009 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) = -1298.96440296 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 0.11579819D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91760481D-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 -0.002562177 0.001687589 0.000728193 2 6 0.004178541 0.000108651 0.000105405 3 6 -0.000361742 0.000227680 -0.001303313 4 6 -0.001167210 0.001170009 -0.001369314 5 6 -0.001144431 0.000803472 0.000806977 6 6 -0.002583511 0.001567733 0.000651354 7 1 -0.001344400 -0.001183607 -0.000166587 8 1 -0.000100598 0.000079174 -0.000098001 9 1 0.000028624 0.000049883 -0.000154400 10 1 -0.000088755 0.000019869 0.000038305 11 1 -0.000047864 0.000026347 0.000059629 12 1 -0.000160031 0.000078260 0.000030444 13 6 -0.001571003 0.000739827 0.000747661 14 1 0.000010355 0.000209213 0.000078051 15 1 0.000326047 -0.000306242 -0.000081194 16 1 0.000018887 -0.000029353 0.000210680 17 6 -0.001530813 0.000279343 0.001398452 18 1 -0.000108920 -0.000020465 0.000089758 19 1 -0.000756325 0.000668983 -0.000454282 20 1 -0.000058767 0.000072859 -0.000129264 21 6 -0.000835984 0.000627998 -0.001458432 22 1 -0.000488278 0.000267905 -0.000004205 23 1 0.000049578 0.000072046 -0.000016873 24 1 -0.000434717 0.000142713 0.000237326 25 6 0.002007850 -0.001038675 -0.000426435 26 1 0.000133007 -0.000047741 0.000012444 27 1 0.000118917 -0.000079137 -0.000011578 28 6 0.001929009 -0.001823118 -0.000674900 29 1 0.000165314 -0.000133314 -0.000086379 30 1 0.000090427 -0.000173554 -0.000028570 31 6 0.000877390 -0.000830191 0.000144001 32 1 0.000043834 -0.000032824 0.000052805 33 6 0.001527089 -0.001359058 -0.000190241 34 6 0.001174077 -0.001202814 0.000302123 35 1 0.000082400 -0.000060791 0.000025990 36 1 0.000072634 -0.000069268 0.000046062 37 1 0.000076848 -0.000117265 0.000041134 38 6 0.000450319 -0.000593666 -0.000074612 39 1 0.000023451 -0.000062287 -0.000020317 40 7 0.000204893 0.000105161 0.000276586 41 1 0.000036121 -0.000027779 0.000052753 42 1 0.000051729 -0.000021622 0.000057479 43 1 -0.000036819 0.000066121 0.000053596 44 1 0.000468247 -0.000161668 0.000313680 45 1 0.000010581 -0.000027068 -0.000009823 46 6 0.000493146 -0.000183067 0.000172219 47 1 0.000052196 -0.000021626 0.000020417 48 1 0.000043784 0.000000143 0.000024402 49 6 0.000207035 -0.000023166 0.000058972 50 6 0.000035006 0.000098834 -0.000004320 51 1 -0.000007059 -0.000010248 -0.000003042 52 1 -0.000011592 0.000025466 -0.000004797 53 1 0.000017727 0.000017504 0.000005720 54 6 0.000160531 -0.000031302 0.000029266 55 1 0.000021388 -0.000010580 0.000006800 56 6 0.000029020 0.000031838 -0.000060836 57 1 0.000000721 -0.000004296 -0.000008779 58 1 -0.000002363 0.000006144 -0.000008634 59 17 0.000186633 0.000435024 -0.000029549 ------------------------------------------------------------------- Cartesian Forces: Max 0.004178541 RMS 0.000697137 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 = 0.19040 NET REACTION COORDINATE UP TO THIS POINT = 13.32521 # 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 3.786457 -0.458209 0.835796 2 6 0 2.264032 0.367844 0.517255 3 6 0 2.530972 0.666750 -0.854543 4 6 0 2.474705 -0.432922 -1.829318 5 6 0 3.788247 -1.253078 -1.594878 6 6 0 3.884363 -1.638215 -0.133841 7 1 0 1.575595 -0.479130 0.607928 8 1 0 1.621714 -1.089307 -1.642268 9 1 0 2.445143 -0.065728 -2.857467 10 1 0 3.745920 -2.132845 -2.240765 11 1 0 4.653329 -0.666087 -1.916124 12 1 0 3.101243 -2.367392 0.106475 13 6 0 3.635282 -0.971399 2.265751 14 1 0 2.728638 -1.565359 2.400490 15 1 0 4.492328 -1.620332 2.474140 16 1 0 3.651164 -0.169825 3.004977 17 6 0 4.995525 0.468365 0.749648 18 1 0 4.862625 1.368291 1.354885 19 1 0 5.859290 -0.064765 1.152903 20 1 0 5.253234 0.768975 -0.267059 21 6 0 3.071119 1.959746 -1.306661 22 1 0 2.218175 2.505464 -1.739984 23 1 0 3.479819 2.577056 -0.508905 24 1 0 3.796170 1.832484 -2.113617 25 6 0 1.883936 1.487509 1.490169 26 1 0 2.096374 1.141947 2.503625 27 1 0 2.505407 2.373956 1.338205 28 6 0 0.379888 1.879209 1.461379 29 1 0 -0.217210 0.973197 1.594701 30 1 0 0.215725 2.479503 2.364908 31 6 0 -1.028818 2.235322 -0.606956 32 1 0 -1.351661 2.944437 -1.370411 33 6 0 -0.122402 2.683108 0.282890 34 6 0 0.348533 4.114364 0.219486 35 1 0 1.441158 4.202910 0.221705 36 1 0 -0.026792 4.623720 -0.670017 37 1 0 -0.003895 4.671152 1.095229 38 6 0 -1.727589 0.911132 -0.671866 39 1 0 -1.358092 0.214972 0.087224 40 7 0 6.703888 -3.552746 -0.438424 41 1 0 6.344316 -4.411476 -0.842170 42 1 0 7.404331 -3.202542 -1.083511 43 1 0 7.200493 -3.820616 0.404941 44 1 0 4.847836 -2.147526 0.030857 45 1 0 -1.518926 0.451418 -1.646651 46 6 0 -3.257133 1.052412 -0.512317 47 1 0 -3.470057 1.517115 0.454840 48 1 0 -3.627442 1.741701 -1.282546 49 6 0 -3.993399 -0.261343 -0.623270 50 6 0 -3.991788 -0.899002 -1.984261 51 1 0 -2.992815 -1.250560 -2.266010 52 1 0 -4.671844 -1.746800 -2.060233 53 1 0 -4.294434 -0.167759 -2.741232 54 6 0 -4.603918 -0.773719 0.457756 55 1 0 -4.580935 -0.200825 1.382647 56 6 0 -5.341367 -2.062735 0.539626 57 1 0 -5.041365 -2.630316 1.421389 58 1 0 -5.211795 -2.691141 -0.338824 59 17 0 -7.124530 -1.803913 0.724385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3291359 0.0856188 0.0766999 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1962.5779919204 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.91D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000131 0.000014 0.000033 Rot= 1.000000 -0.000012 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) = -1298.96486580 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.11705607D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90228519D-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 -0.002763045 0.001346278 0.001044955 2 6 0.001276325 -0.001807008 -0.000222879 3 6 -0.000167233 0.000771020 -0.001435241 4 6 -0.001155136 0.001155874 -0.001367642 5 6 -0.001144525 0.000840923 0.000796318 6 6 -0.000882696 0.000399453 0.001072355 7 1 0.001139474 0.000876778 0.000032351 8 1 -0.000039457 0.000089227 -0.000110259 9 1 -0.000017182 -0.000001487 0.000015736 10 1 -0.000069127 0.000033266 0.000055339 11 1 -0.000056032 0.000023746 0.000042233 12 1 -0.000106680 0.000093050 0.000022745 13 6 -0.000593758 0.000046071 0.000730205 14 1 -0.000179939 0.000101966 0.000081629 15 1 -0.000353825 0.000212520 -0.000034140 16 1 0.000082126 -0.000027176 0.000107010 17 6 -0.002490060 0.001374213 0.000224209 18 1 -0.000120779 0.000209558 0.000098641 19 1 0.000479759 -0.000494045 0.000352361 20 1 -0.000190592 0.000142467 0.000122899 21 6 -0.001808724 0.001225561 -0.000431086 22 1 0.000205833 -0.000131202 0.000209359 23 1 -0.000184712 -0.000138205 -0.000324004 24 1 0.000108876 0.000077560 -0.000685169 25 6 0.001862128 -0.000837600 -0.000416116 26 1 0.000108665 -0.000053799 -0.000015558 27 1 0.000092698 -0.000016902 -0.000010282 28 6 0.001860291 -0.001721088 -0.000579903 29 1 0.000153734 -0.000119669 -0.000076838 30 1 0.000058418 -0.000152739 -0.000022570 31 6 0.000899864 -0.000858683 0.000138121 32 1 0.000040435 -0.000027152 0.000036257 33 6 0.001480178 -0.001352933 -0.000171749 34 6 0.001229808 -0.001242137 0.000311831 35 1 0.000071851 -0.000063130 0.000021124 36 1 0.000064544 -0.000055484 0.000036752 37 1 0.000073919 -0.000103479 0.000035105 38 6 0.000470222 -0.000617728 -0.000081807 39 1 0.000020388 -0.000055229 -0.000018334 40 7 0.000191666 0.000068207 0.000312622 41 1 0.000057382 0.000027240 0.000066060 42 1 0.000038979 -0.000030016 0.000055423 43 1 -0.000054709 0.000073797 0.000012827 44 1 -0.000947130 0.000409109 -0.000224499 45 1 0.000008629 -0.000024035 -0.000009462 46 6 0.000516189 -0.000195227 0.000182227 47 1 0.000048384 -0.000022059 0.000016917 48 1 0.000039348 0.000000685 0.000023264 49 6 0.000211374 -0.000022551 0.000060426 50 6 0.000032163 0.000108222 -0.000006604 51 1 -0.000008190 -0.000011540 -0.000002221 52 1 -0.000012322 0.000025409 -0.000005448 53 1 0.000018601 0.000014831 0.000006308 54 6 0.000167460 -0.000030969 0.000033972 55 1 0.000019875 -0.000011253 0.000004735 56 6 0.000029012 0.000033594 -0.000065237 57 1 0.000001390 -0.000004667 -0.000008557 58 1 -0.000001804 0.000006245 -0.000007325 59 17 0.000187670 0.000442321 -0.000029388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763045 RMS 0.000619164 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 = 0.19011 NET REACTION COORDINATE UP TO THIS POINT = 13.51532 # 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 3.777675 -0.453481 0.838830 2 6 0 2.271600 0.364746 0.515964 3 6 0 2.529665 0.669187 -0.859265 4 6 0 2.470773 -0.428952 -1.833534 5 6 0 3.784280 -1.250151 -1.592009 6 6 0 3.879132 -1.635293 -0.130488 7 1 0 1.583522 -0.477767 0.606959 8 1 0 1.617768 -1.085060 -1.646384 9 1 0 2.444839 -0.064525 -2.862329 10 1 0 3.741744 -2.130029 -2.237744 11 1 0 4.650171 -0.664074 -1.912645 12 1 0 3.094934 -2.363813 0.108586 13 6 0 3.632320 -0.970694 2.268583 14 1 0 2.723591 -1.561654 2.406012 15 1 0 4.487378 -1.622290 2.472313 16 1 0 3.654061 -0.170819 3.010162 17 6 0 4.988861 0.471618 0.752242 18 1 0 4.858212 1.371307 1.358652 19 1 0 5.853114 -0.064486 1.154240 20 1 0 5.245513 0.773675 -0.264162 21 6 0 3.066161 1.963022 -1.310044 22 1 0 2.209879 2.508280 -1.736816 23 1 0 3.477646 2.578982 -0.514091 24 1 0 3.785139 1.839269 -2.126135 25 6 0 1.890009 1.484916 1.488558 26 1 0 2.103246 1.139208 2.501669 27 1 0 2.510410 2.372248 1.337106 28 6 0 0.386134 1.873416 1.459474 29 1 0 -0.209223 0.965931 1.590565 30 1 0 0.219154 2.471847 2.363752 31 6 0 -1.025555 2.232234 -0.606591 32 1 0 -1.349303 2.942742 -1.368395 33 6 0 -0.117172 2.678339 0.282274 34 6 0 0.352912 4.109967 0.220470 35 1 0 1.445414 4.199669 0.222718 36 1 0 -0.023190 4.620378 -0.668134 37 1 0 0.000122 4.665224 1.097045 38 6 0 -1.725876 0.908918 -0.672138 39 1 0 -1.356780 0.211735 0.086191 40 7 0 6.704407 -3.552509 -0.437695 41 1 0 6.346607 -4.412402 -0.840303 42 1 0 7.406835 -3.203785 -1.081359 43 1 0 7.198254 -3.817769 0.408026 44 1 0 4.839274 -2.144371 0.031622 45 1 0 -1.518436 0.449808 -1.647472 46 6 0 -3.255258 1.051716 -0.511709 47 1 0 -3.467339 1.516040 0.455808 48 1 0 -3.625325 1.741733 -1.281408 49 6 0 -3.992612 -0.261423 -0.623058 50 6 0 -3.991652 -0.898619 -1.984277 51 1 0 -2.993077 -1.251221 -2.266145 52 1 0 -4.672622 -1.745659 -2.060497 53 1 0 -4.293538 -0.166845 -2.741033 54 6 0 -4.603302 -0.773812 0.457863 55 1 0 -4.579861 -0.201292 1.382971 56 6 0 -5.341251 -2.062587 0.539398 57 1 0 -5.041310 -2.630479 1.420985 58 1 0 -5.211882 -2.690814 -0.339209 59 17 0 -7.124293 -1.803325 0.724342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3294458 0.0856619 0.0767631 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1963.3562503664 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.89D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000093 0.000000 0.000035 Rot= 1.000000 -0.000010 -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) = -1298.96528756 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 0.11691160D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88932176D-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 -0.001608686 0.000935062 0.000735437 2 6 0.002634474 0.000242231 -0.000108519 3 6 -0.000354736 0.000505435 -0.001198188 4 6 -0.001050984 0.000968853 -0.001058995 5 6 -0.001119775 0.000799286 0.000723460 6 6 -0.002667050 0.001403737 0.000364683 7 1 -0.000828593 -0.000787654 -0.000101361 8 1 -0.000117092 0.000057219 -0.000081347 9 1 0.000018901 0.000074860 -0.000163183 10 1 -0.000069362 0.000018818 0.000029149 11 1 -0.000052381 0.000028240 0.000051297 12 1 -0.000094800 0.000057023 0.000024782 13 6 -0.001137558 0.000512272 0.000934527 14 1 0.000004892 0.000203944 0.000063166 15 1 -0.000007030 -0.000100596 -0.000021168 16 1 0.000007123 -0.000206119 -0.000060968 17 6 -0.001643887 0.000689296 0.000913247 18 1 -0.000103576 0.000097510 0.000082363 19 1 -0.000164302 0.000119507 -0.000058020 20 1 -0.000112161 0.000120954 -0.000014586 21 6 -0.001149823 0.000783118 -0.002179114 22 1 -0.000066785 -0.000018337 0.000164299 23 1 0.000215105 0.000166723 0.000127762 24 1 -0.000711792 0.000197027 0.000632827 25 6 0.001636008 -0.000703966 -0.000435889 26 1 0.000123683 -0.000035724 0.000004396 27 1 0.000088467 -0.000046768 -0.000026959 28 6 0.001591426 -0.001573848 -0.000484096 29 1 0.000139457 -0.000123929 -0.000066354 30 1 0.000064114 -0.000143442 -0.000009342 31 6 0.000901136 -0.000854469 0.000107097 32 1 0.000051256 -0.000034893 0.000028022 33 6 0.001372248 -0.001294170 -0.000154019 34 6 0.001210443 -0.001216413 0.000271426 35 1 0.000084072 -0.000069473 0.000021711 36 1 0.000077241 -0.000065442 0.000039022 37 1 0.000083174 -0.000107600 0.000038233 38 6 0.000475464 -0.000622414 -0.000073864 39 1 0.000024768 -0.000062171 -0.000017489 40 7 0.000143678 0.000139930 0.000285801 41 1 0.000033048 -0.000039745 0.000043211 42 1 0.000055180 -0.000010145 0.000039031 43 1 -0.000034571 0.000059265 0.000058624 44 1 0.000765705 -0.000363683 0.000334847 45 1 0.000012750 -0.000031144 -0.000008687 46 6 0.000526090 -0.000202682 0.000176298 47 1 0.000054201 -0.000022416 0.000020160 48 1 0.000045592 -0.000000123 0.000024324 49 6 0.000216176 -0.000024210 0.000061040 50 6 0.000032682 0.000104568 -0.000004182 51 1 -0.000008332 -0.000010992 -0.000002630 52 1 -0.000014230 0.000026299 -0.000005394 53 1 0.000019016 0.000018563 0.000005958 54 6 0.000169496 -0.000033546 0.000033129 55 1 0.000022366 -0.000010983 0.000006675 56 6 0.000032673 0.000035291 -0.000063576 57 1 -0.000000050 -0.000004030 -0.000009468 58 1 -0.000002954 0.000007448 -0.000008568 59 17 0.000188409 0.000448650 -0.000030040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667050 RMS 0.000594765 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 = 0.19023 NET REACTION COORDINATE UP TO THIS POINT = 13.70555 # 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 3.770606 -0.449935 0.841541 2 6 0 2.278900 0.362531 0.514953 3 6 0 2.527695 0.671847 -0.863927 4 6 0 2.466392 -0.424905 -1.837833 5 6 0 3.780014 -1.247092 -1.589415 6 6 0 3.872481 -1.631505 -0.127844 7 1 0 1.579386 -0.475579 0.600381 8 1 0 1.612825 -1.080621 -1.651304 9 1 0 2.445212 -0.062469 -2.867628 10 1 0 3.737367 -2.127094 -2.235015 11 1 0 4.646656 -0.661774 -1.909226 12 1 0 3.088302 -2.360202 0.110615 13 6 0 3.628887 -0.969611 2.271596 14 1 0 2.719159 -1.558567 2.410885 15 1 0 4.482286 -1.623680 2.472428 16 1 0 3.654179 -0.171249 3.013342 17 6 0 4.982744 0.474548 0.755449 18 1 0 4.853728 1.373651 1.363276 19 1 0 5.847400 -0.062980 1.155104 20 1 0 5.238142 0.778851 -0.260754 21 6 0 3.060879 1.966587 -1.314778 22 1 0 2.202857 2.511761 -1.736093 23 1 0 3.477766 2.580610 -0.518393 24 1 0 3.775595 1.844117 -2.130508 25 6 0 1.896131 1.482587 1.487202 26 1 0 2.110551 1.137185 2.500089 27 1 0 2.515426 2.370664 1.335710 28 6 0 0.392261 1.867437 1.457798 29 1 0 -0.201053 0.958236 1.586612 30 1 0 0.222379 2.463942 2.362870 31 6 0 -1.021912 2.228761 -0.606285 32 1 0 -1.346231 2.940522 -1.366687 33 6 0 -0.111784 2.673231 0.281737 34 6 0 0.357818 4.105087 0.221510 35 1 0 1.450235 4.195584 0.223801 36 1 0 -0.018861 4.616634 -0.666205 37 1 0 0.004868 4.658839 1.098983 38 6 0 -1.723909 0.906372 -0.672404 39 1 0 -1.355258 0.208101 0.085146 40 7 0 6.704785 -3.551975 -0.436653 41 1 0 6.348780 -4.413329 -0.837924 42 1 0 7.409051 -3.204590 -1.079068 43 1 0 7.196030 -3.814448 0.411520 44 1 0 4.834763 -2.142251 0.036506 45 1 0 -1.517762 0.447802 -1.648278 46 6 0 -3.253093 1.050873 -0.510995 47 1 0 -3.464152 1.514775 0.456950 48 1 0 -3.622833 1.741756 -1.280082 49 6 0 -3.991711 -0.261544 -0.622796 50 6 0 -3.991509 -0.898194 -1.984280 51 1 0 -2.993393 -1.252003 -2.266284 52 1 0 -4.673580 -1.744329 -2.060824 53 1 0 -4.292478 -0.165748 -2.740762 54 6 0 -4.602583 -0.773959 0.458010 55 1 0 -4.578570 -0.201879 1.383378 56 6 0 -5.341098 -2.062453 0.539146 57 1 0 -5.041247 -2.630727 1.420518 58 1 0 -5.211990 -2.690439 -0.339672 59 17 0 -7.124011 -1.802717 0.724312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3297827 0.0857065 0.0768304 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1964.1089608765 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.86D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000102 -0.000004 0.000061 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) = -1298.96566357 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 0.11692768D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87747235D-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 -0.001759343 0.000779048 0.000858149 2 6 0.000606958 -0.000846309 -0.000490154 3 6 -0.000336634 0.000590678 -0.000928438 4 6 -0.001044450 0.001002040 -0.001053391 5 6 -0.001061111 0.000782768 0.000627820 6 6 -0.000454399 0.000078837 0.000771829 7 1 0.000729542 0.000522855 0.000033565 8 1 -0.000037305 0.000086642 -0.000094437 9 1 -0.000035218 -0.000010118 0.000016782 10 1 -0.000068301 0.000021162 0.000028061 11 1 -0.000046806 0.000037289 0.000040598 12 1 -0.000148300 0.000088086 0.000023524 13 6 -0.001165210 0.000110804 0.000369111 14 1 -0.000093507 0.000216427 0.000016706 15 1 0.000172099 -0.000157715 0.000004658 16 1 0.000038011 0.000204276 0.000389383 17 6 -0.001205920 0.000517997 0.000914939 18 1 -0.000137427 -0.000001694 0.000089707 19 1 -0.000224586 0.000270424 -0.000129748 20 1 -0.000078065 0.000069405 0.000000416 21 6 -0.001362360 0.001097465 0.000353215 22 1 -0.000371118 0.000284577 -0.000033366 23 1 -0.000339164 -0.000205923 -0.000443493 24 1 0.000508432 -0.000010726 -0.001151578 25 6 0.001385149 -0.000485218 -0.000384403 26 1 0.000103945 -0.000027414 -0.000010521 27 1 0.000073265 0.000000121 -0.000027200 28 6 0.001387565 -0.001391596 -0.000327453 29 1 0.000139415 -0.000106883 -0.000057106 30 1 0.000047258 -0.000137589 -0.000019647 31 6 0.000880022 -0.000878293 0.000046651 32 1 0.000055844 -0.000036969 0.000016886 33 6 0.001295097 -0.001220228 -0.000096355 34 6 0.001208150 -0.001192349 0.000239034 35 1 0.000081724 -0.000079019 0.000018043 36 1 0.000079350 -0.000065392 0.000036232 37 1 0.000084856 -0.000105340 0.000031750 38 6 0.000491001 -0.000631601 -0.000068398 39 1 0.000024840 -0.000058831 -0.000016310 40 7 0.000125989 0.000085289 0.000306060 41 1 0.000055757 0.000030441 0.000068257 42 1 0.000031951 -0.000016076 0.000057847 43 1 -0.000049855 0.000070498 0.000005104 44 1 -0.000905971 0.000420825 -0.000229724 45 1 0.000012949 -0.000031220 -0.000006614 46 6 0.000536709 -0.000208950 0.000175935 47 1 0.000055528 -0.000025513 0.000017361 48 1 0.000048168 -0.000003233 0.000026318 49 6 0.000221355 -0.000027368 0.000062157 50 6 0.000028092 0.000106756 -0.000007721 51 1 -0.000011699 -0.000011590 -0.000002887 52 1 -0.000010699 0.000031855 -0.000005148 53 1 0.000021183 0.000015148 0.000008720 54 6 0.000175882 -0.000031722 0.000037546 55 1 0.000022843 -0.000013364 0.000004979 56 6 0.000031108 0.000036772 -0.000065202 57 1 0.000001390 -0.000004915 -0.000009886 58 1 -0.000001572 0.000007189 -0.000008196 59 17 0.000187593 0.000457483 -0.000029968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759343 RMS 0.000479009 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 = 0.19038 NET REACTION COORDINATE UP TO THIS POINT = 13.89593 # 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 3.764301 -0.447113 0.844692 2 6 0 2.283738 0.361243 0.512871 3 6 0 2.526342 0.674496 -0.867989 4 6 0 2.462100 -0.420819 -1.841552 5 6 0 3.775664 -1.243859 -1.586767 6 6 0 3.867629 -1.629312 -0.125048 7 1 0 1.584914 -0.473275 0.598978 8 1 0 1.608209 -1.076074 -1.655310 9 1 0 2.444197 -0.060881 -2.871959 10 1 0 3.732789 -2.123693 -2.232624 11 1 0 4.642865 -0.658953 -1.905565 12 1 0 3.081219 -2.356199 0.112470 13 6 0 3.625197 -0.968719 2.274493 14 1 0 2.712100 -1.551822 2.415940 15 1 0 4.476530 -1.629909 2.468529 16 1 0 3.659712 -0.172689 3.020812 17 6 0 4.977124 0.477104 0.758881 18 1 0 4.845563 1.374985 1.367252 19 1 0 5.843438 -0.054815 1.155808 20 1 0 5.230716 0.782741 -0.257684 21 6 0 3.055206 1.970581 -1.318761 22 1 0 2.189082 2.517075 -1.729173 23 1 0 3.475653 2.583138 -0.525476 24 1 0 3.761482 1.853312 -2.149320 25 6 0 1.901451 1.481105 1.485335 26 1 0 2.118288 1.135481 2.497504 27 1 0 2.519464 2.370031 1.333307 28 6 0 0.397820 1.861808 1.456547 29 1 0 -0.192749 0.950400 1.582710 30 1 0 0.224755 2.456085 2.362417 31 6 0 -1.017971 2.224980 -0.606179 32 1 0 -1.342247 2.937727 -1.365584 33 6 0 -0.106507 2.668057 0.281272 34 6 0 0.363149 4.099890 0.222421 35 1 0 1.455556 4.190558 0.224743 36 1 0 -0.013852 4.612620 -0.664415 37 1 0 0.010500 4.652125 1.100920 38 6 0 -1.721721 0.903577 -0.672716 39 1 0 -1.353475 0.204149 0.083978 40 7 0 6.705225 -3.551565 -0.435718 41 1 0 6.351524 -4.414401 -0.835602 42 1 0 7.411660 -3.205546 -1.076414 43 1 0 7.193323 -3.810791 0.415195 44 1 0 4.826768 -2.140259 0.036494 45 1 0 -1.516956 0.445497 -1.649124 46 6 0 -3.250680 1.049938 -0.510244 47 1 0 -3.460493 1.513308 0.458219 48 1 0 -3.619971 1.741820 -1.278621 49 6 0 -3.990722 -0.261654 -0.622538 50 6 0 -3.991380 -0.897697 -1.984312 51 1 0 -2.993816 -1.252942 -2.266466 52 1 0 -4.674753 -1.742734 -2.061231 53 1 0 -4.291231 -0.164471 -2.740481 54 6 0 -4.601792 -0.774077 0.458152 55 1 0 -4.577053 -0.202532 1.383830 56 6 0 -5.340956 -2.062251 0.538851 57 1 0 -5.041185 -2.630973 1.419961 58 1 0 -5.212124 -2.689958 -0.340212 59 17 0 -7.123730 -1.801982 0.724262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3301052 0.0857520 0.0768970 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1964.8485767769 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.83D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000131 0.000040 0.000004 Rot= 1.000000 -0.000010 -0.000004 -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) = -1298.96597924 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 0.11591931D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87045713D-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 -0.000748211 0.000611469 0.000592298 2 6 0.001979054 0.000787304 -0.000137235 3 6 -0.000450558 0.000720744 -0.001169518 4 6 -0.000857008 0.000707788 -0.000719611 5 6 -0.001066802 0.000702647 0.000487737 6 6 -0.002297792 0.000986669 0.000206024 7 1 -0.000919915 -0.000895175 -0.000089462 8 1 -0.000064547 0.000068816 -0.000038459 9 1 0.000008118 0.000059634 -0.000087096 10 1 -0.000008658 0.000011427 0.000017052 11 1 -0.000006252 0.000021463 0.000005792 12 1 0.000021241 0.000008689 -0.000007266 13 6 -0.000247954 0.000091198 0.001069837 14 1 -0.000111673 0.000106818 0.000098819 15 1 -0.000653423 0.000378929 0.000021251 16 1 -0.000017409 -0.000482858 -0.000484610 17 6 -0.002161476 0.001265041 0.000055188 18 1 -0.000067920 0.000359757 0.000122216 19 1 0.000762404 -0.000819365 0.000544326 20 1 -0.000162102 0.000162865 0.000113679 21 6 -0.001497962 0.000971805 -0.003505723 22 1 0.000829040 -0.000630075 0.000516561 23 1 0.000463392 0.000306896 0.000304270 24 1 -0.001442232 0.000299332 0.001671309 25 6 0.001292363 -0.000358995 -0.000359787 26 1 0.000081938 0.000000602 0.000046471 27 1 0.000039232 -0.000011796 -0.000034253 28 6 0.001107227 -0.001300592 -0.000237300 29 1 0.000082887 -0.000050614 -0.000034264 30 1 0.000022618 -0.000095239 0.000011088 31 6 0.000909868 -0.000871219 0.000055472 32 1 0.000035673 -0.000013444 -0.000031720 33 6 0.001077189 -0.001148644 -0.000067258 34 6 0.001230318 -0.001200826 0.000227917 35 1 0.000074615 -0.000063965 0.000009897 36 1 0.000063714 -0.000034806 0.000017045 37 1 0.000071375 -0.000059511 0.000026660 38 6 0.000504716 -0.000659819 -0.000079011 39 1 0.000020163 -0.000044165 -0.000009541 40 7 0.000079744 0.000165284 0.000316001 41 1 0.000035393 -0.000030672 0.000037511 42 1 0.000044442 -0.000003418 0.000031247 43 1 -0.000030958 0.000052211 0.000039959 44 1 0.000636751 -0.000367873 0.000239650 45 1 0.000013817 -0.000028692 -0.000004787 46 6 0.000571587 -0.000231001 0.000192171 47 1 0.000044636 -0.000020456 0.000014677 48 1 0.000037414 0.000000327 0.000022894 49 6 0.000227188 -0.000027250 0.000064385 50 6 0.000023673 0.000113965 -0.000009875 51 1 -0.000011063 -0.000012073 -0.000000328 52 1 -0.000014735 0.000028133 -0.000006591 53 1 0.000021052 0.000015224 0.000006529 54 6 0.000185617 -0.000038996 0.000040025 55 1 0.000019754 -0.000010952 0.000003916 56 6 0.000035631 0.000038249 -0.000070877 57 1 -0.000000744 -0.000004280 -0.000009085 58 1 -0.000003452 0.000007980 -0.000007207 59 17 0.000189003 0.000465504 -0.000029008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003505723 RMS 0.000612154 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 = 0.19007 NET REACTION COORDINATE UP TO THIS POINT = 14.08600 # 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 3.759040 -0.444394 0.847026 2 6 0 2.289048 0.360593 0.511588 3 6 0 2.523358 0.677953 -0.872582 4 6 0 2.457706 -0.416947 -1.845091 5 6 0 3.771157 -1.240721 -1.584590 6 6 0 3.861628 -1.626338 -0.123005 7 1 0 1.580406 -0.470886 0.592725 8 1 0 1.603374 -1.071509 -1.658818 9 1 0 2.443214 -0.059442 -2.876354 10 1 0 3.728508 -2.120463 -2.230550 11 1 0 4.639191 -0.656481 -1.902505 12 1 0 3.075227 -2.353124 0.114279 13 6 0 3.621683 -0.968362 2.276954 14 1 0 2.706672 -1.549265 2.420151 15 1 0 4.468980 -1.630170 2.472321 16 1 0 3.657976 -0.172807 3.021071 17 6 0 4.971430 0.480465 0.762165 18 1 0 4.842201 1.377889 1.372846 19 1 0 5.838089 -0.058617 1.159595 20 1 0 5.224037 0.789509 -0.253230 21 6 0 3.048647 1.974811 -1.324099 22 1 0 2.184255 2.519713 -1.730461 23 1 0 3.476084 2.585882 -0.530642 24 1 0 3.750795 1.857227 -2.149979 25 6 0 1.906917 1.479841 1.484176 26 1 0 2.125994 1.134920 2.496074 27 1 0 2.523238 2.369710 1.331025 28 6 0 0.402951 1.856070 1.455674 29 1 0 -0.184912 0.942519 1.579251 30 1 0 0.226626 2.448122 2.362437 31 6 0 -1.013698 2.220907 -0.606196 32 1 0 -1.337544 2.934393 -1.365118 33 6 0 -0.101469 2.662774 0.281061 34 6 0 0.369045 4.094316 0.223395 35 1 0 1.461503 4.184408 0.225559 36 1 0 -0.007978 4.608441 -0.662630 37 1 0 0.017163 4.645530 1.102815 38 6 0 -1.719215 0.900439 -0.673056 39 1 0 -1.351387 0.199936 0.082870 40 7 0 6.705548 -3.551001 -0.434389 41 1 0 6.354825 -4.415854 -0.832798 42 1 0 7.414375 -3.206371 -1.073257 43 1 0 7.190337 -3.806626 0.419689 44 1 0 4.821409 -2.139632 0.038614 45 1 0 -1.515880 0.442730 -1.649958 46 6 0 -3.247894 1.048816 -0.509336 47 1 0 -3.456274 1.511593 0.459725 48 1 0 -3.616751 1.741891 -1.276847 49 6 0 -3.989579 -0.261813 -0.622216 50 6 0 -3.991232 -0.897144 -1.984337 51 1 0 -2.994342 -1.254364 -2.266488 52 1 0 -4.676411 -1.740709 -2.061836 53 1 0 -4.289422 -0.162869 -2.740179 54 6 0 -4.600844 -0.774263 0.458351 55 1 0 -4.575243 -0.203321 1.384383 56 6 0 -5.340759 -2.062057 0.538518 57 1 0 -5.041103 -2.631342 1.419303 58 1 0 -5.212289 -2.689385 -0.340869 59 17 0 -7.123390 -1.801206 0.724231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3304437 0.0858003 0.0769675 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1965.5808607863 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000082 -0.000039 0.000090 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) = -1298.96627184 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 0.11148837D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86122182D-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 -0.001239472 0.000315705 0.000583316 2 6 -0.000032430 -0.000539835 -0.000662273 3 6 -0.000361018 0.000483530 -0.000384830 4 6 -0.000920519 0.000784388 -0.000665716 5 6 -0.000909308 0.000679956 0.000412083 6 6 -0.000808647 0.000288598 0.000295070 7 1 0.000717163 0.000553791 0.000071883 8 1 -0.000060507 -0.000003022 -0.000045478 9 1 -0.000027091 0.000035994 -0.000066335 10 1 -0.000035657 -0.000006521 -0.000020655 11 1 -0.000045401 0.000019840 0.000017444 12 1 -0.000110909 0.000062500 0.000002331 13 6 -0.001843673 0.000269376 0.000133250 14 1 0.000154216 0.000362382 -0.000095934 15 1 0.000682658 -0.000535956 0.000014776 16 1 -0.000004635 0.000309494 0.000472344 17 6 -0.000030853 -0.000287652 0.001547178 18 1 -0.000080183 -0.000163415 0.000069313 19 1 -0.000903696 0.000955293 -0.000620074 20 1 0.000094391 -0.000021316 -0.000141461 21 6 -0.001052626 0.000929103 0.001235660 22 1 -0.000797135 0.000600978 -0.000218388 23 1 -0.000496479 -0.000299753 -0.000515131 24 1 0.000966287 -0.000112834 -0.001703770 25 6 0.000972540 -0.000171616 -0.000286931 26 1 0.000041150 0.000016609 0.000001776 27 1 0.000016102 0.000033949 -0.000023537 28 6 0.000963402 -0.001133392 -0.000067469 29 1 0.000068242 -0.000020390 -0.000017868 30 1 0.000003931 -0.000075375 -0.000023426 31 6 0.000838136 -0.000911713 -0.000064337 32 1 0.000032160 -0.000017743 -0.000031552 33 6 0.001081985 -0.001065512 0.000057946 34 6 0.001228960 -0.001163975 0.000176832 35 1 0.000047787 -0.000061074 0.000000583 36 1 0.000053148 -0.000034333 0.000020275 37 1 0.000052594 -0.000039528 0.000020637 38 6 0.000529657 -0.000662844 -0.000076253 39 1 0.000015781 -0.000028005 -0.000007393 40 7 0.000111381 0.000066046 0.000382381 41 1 0.000052939 0.000049990 0.000073070 42 1 0.000012969 0.000001191 0.000058218 43 1 -0.000085363 0.000082847 -0.000081868 44 1 -0.000233266 0.000155433 -0.000037833 45 1 0.000008210 -0.000016482 0.000000471 46 6 0.000583889 -0.000239103 0.000198162 47 1 0.000035465 -0.000022723 0.000007583 48 1 0.000031999 -0.000005993 0.000023103 49 6 0.000235702 -0.000032844 0.000066970 50 6 0.000013423 0.000115190 -0.000024475 51 1 -0.000027179 -0.000009194 0.000003161 52 1 0.000000895 0.000046134 -0.000004334 53 1 0.000026272 0.000000999 0.000013810 54 6 0.000195304 -0.000040783 0.000046795 55 1 0.000015287 -0.000013410 0.000000701 56 6 0.000031490 0.000037113 -0.000078445 57 1 0.000000206 -0.000003890 -0.000009215 58 1 -0.000001420 0.000006313 -0.000005126 59 17 0.000191746 0.000477486 -0.000027014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843673 RMS 0.000466620 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 = 0.18712 NET REACTION COORDINATE UP TO THIS POINT = 14.27312 # 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 3.754107 -0.442838 0.849586 2 6 0 2.291685 0.360865 0.509149 3 6 0 2.521877 0.680827 -0.875804 4 6 0 2.453182 -0.413072 -1.848242 5 6 0 3.766652 -1.237432 -1.582906 6 6 0 3.856413 -1.624061 -0.121441 7 1 0 1.583388 -0.467583 0.590829 8 1 0 1.598080 -1.067043 -1.662648 9 1 0 2.441679 -0.056943 -2.880198 10 1 0 3.724092 -2.116828 -2.229377 11 1 0 4.634835 -0.653056 -1.899619 12 1 0 3.068278 -2.349428 0.115036 13 6 0 3.616731 -0.967173 2.279410 14 1 0 2.698972 -1.541916 2.423632 15 1 0 4.462054 -1.637073 2.469344 16 1 0 3.661299 -0.173539 3.026787 17 6 0 4.967288 0.481981 0.766252 18 1 0 4.835927 1.377923 1.378469 19 1 0 5.835509 -0.049980 1.158255 20 1 0 5.218165 0.793468 -0.249584 21 6 0 3.042855 1.979001 -1.328256 22 1 0 2.169972 2.525309 -1.723570 23 1 0 3.473687 2.589244 -0.538838 24 1 0 3.736179 1.866459 -2.169735 25 6 0 1.911309 1.479556 1.482493 26 1 0 2.134081 1.135222 2.493685 27 1 0 2.525481 2.370674 1.327598 28 6 0 0.407394 1.850812 1.455419 29 1 0 -0.177423 0.935007 1.576480 30 1 0 0.227619 2.440768 2.362727 31 6 0 -1.009065 2.216427 -0.606516 32 1 0 -1.331725 2.930239 -1.365575 33 6 0 -0.096519 2.657378 0.280986 34 6 0 0.375372 4.088395 0.224128 35 1 0 1.467947 4.177286 0.225919 36 1 0 -0.001487 4.603829 -0.661129 37 1 0 0.024794 4.638854 1.104476 38 6 0 -1.716411 0.896969 -0.673432 39 1 0 -1.348911 0.195455 0.081730 40 7 0 6.705771 -3.550073 -0.433009 41 1 0 6.358237 -4.416784 -0.829899 42 1 0 7.416927 -3.206305 -1.069601 43 1 0 7.186798 -3.801661 0.424229 44 1 0 4.815769 -2.138287 0.040014 45 1 0 -1.514637 0.439512 -1.650787 46 6 0 -3.244774 1.047516 -0.508290 47 1 0 -3.451451 1.509522 0.461491 48 1 0 -3.613128 1.741947 -1.274767 49 6 0 -3.988306 -0.262004 -0.621839 50 6 0 -3.991153 -0.896469 -1.984373 51 1 0 -2.995162 -1.256241 -2.266445 52 1 0 -4.678620 -1.738087 -2.062605 53 1 0 -4.287126 -0.160917 -2.739837 54 6 0 -4.599763 -0.774506 0.458598 55 1 0 -4.573098 -0.204335 1.385071 56 6 0 -5.340542 -2.061862 0.538131 57 1 0 -5.040981 -2.631839 1.418499 58 1 0 -5.212487 -2.688722 -0.341654 59 17 0 -7.123005 -1.800361 0.724251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3307999 0.0858497 0.0770396 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1966.2969192435 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.79D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000112 0.000059 -0.000019 Rot= 1.000000 -0.000006 -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) = -1298.96652464 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 0.11396380D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85839236D-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 -0.000477466 0.000575573 0.000411488 2 6 0.001201832 0.000699501 -0.000041554 3 6 -0.000504638 0.000737277 -0.001005890 4 6 -0.000730313 0.000653727 -0.000550216 5 6 -0.000947328 0.000624674 0.000284631 6 6 -0.000789253 0.000132688 0.000345974 7 1 -0.000531532 -0.000572296 -0.000005211 8 1 0.000037575 0.000059965 0.000001599 9 1 -0.000025330 -0.000020417 0.000105356 10 1 0.000032278 -0.000022458 -0.000008414 11 1 0.000052256 0.000016396 -0.000037160 12 1 0.000031105 -0.000013351 -0.000015793 13 6 -0.000073303 -0.000281962 0.000497256 14 1 -0.000290885 0.000020871 0.000065848 15 1 -0.000586951 0.000447957 -0.000007292 16 1 -0.000001192 -0.000195708 -0.000161753 17 6 -0.001850207 0.001314702 -0.000136338 18 1 -0.000064525 0.000018984 -0.000019509 19 1 0.000859422 -0.000874532 0.000622013 20 1 -0.000165411 0.000065268 0.000180872 21 6 -0.001336129 0.000757567 -0.003189143 22 1 0.000646965 -0.000515730 0.000427797 23 1 0.000463398 0.000308483 0.000403861 24 1 -0.001194727 0.000218852 0.001518676 25 6 0.000900680 -0.000036681 -0.000245313 26 1 0.000004509 0.000019243 0.000028171 27 1 -0.000010333 -0.000006096 -0.000028605 28 6 0.000706611 -0.001012771 -0.000016379 29 1 -0.000004172 -0.000006507 0.000006534 30 1 -0.000005115 -0.000007908 0.000034842 31 6 0.000902677 -0.000874138 -0.000028328 32 1 0.000009037 0.000007921 -0.000055077 33 6 0.000804615 -0.000981897 0.000027600 34 6 0.001245631 -0.001157662 0.000146783 35 1 0.000027888 -0.000025201 -0.000003851 36 1 0.000021223 -0.000001576 -0.000005011 37 1 0.000026076 0.000005092 0.000015710 38 6 0.000543045 -0.000683109 -0.000088047 39 1 0.000007637 -0.000014425 0.000002717 40 7 0.000018202 0.000170473 0.000411948 41 1 0.000032124 -0.000005284 0.000027198 42 1 0.000042492 0.000013760 -0.000002926 43 1 -0.000028571 0.000038777 0.000002493 44 1 -0.000342316 0.000105599 -0.000139207 45 1 0.000004813 -0.000007882 0.000003586 46 6 0.000621909 -0.000266925 0.000222673 47 1 0.000015783 -0.000012873 0.000004118 48 1 0.000013868 0.000000727 0.000012731 49 6 0.000241396 -0.000035726 0.000070822 50 6 0.000006524 0.000127958 -0.000025047 51 1 -0.000024196 -0.000011196 0.000005107 52 1 -0.000003881 0.000038631 -0.000005420 53 1 0.000025105 -0.000000274 0.000009817 54 6 0.000207958 -0.000053698 0.000049536 55 1 0.000008624 -0.000009167 -0.000000949 56 6 0.000034399 0.000035305 -0.000090066 57 1 -0.000000971 -0.000003363 -0.000007220 58 1 -0.000002408 0.000005132 -0.000003700 59 17 0.000193496 0.000489710 -0.000024338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189143 RMS 0.000503546 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 = 0.18760 NET REACTION COORDINATE UP TO THIS POINT = 14.46072 # 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 3.749513 -0.440537 0.851324 2 6 0 2.295825 0.361472 0.508265 3 6 0 2.518256 0.684746 -0.879973 4 6 0 2.448521 -0.409352 -1.850726 5 6 0 3.761950 -1.234016 -1.581417 6 6 0 3.851706 -1.622063 -0.120116 7 1 0 1.582126 -0.465035 0.587679 8 1 0 1.594276 -1.063351 -1.663449 9 1 0 2.437948 -0.056411 -2.883101 10 1 0 3.719829 -2.113365 -2.228208 11 1 0 4.631228 -0.650563 -1.897740 12 1 0 3.063415 -2.347314 0.115727 13 6 0 3.612499 -0.967123 2.280928 14 1 0 2.691041 -1.537131 2.426239 15 1 0 4.453745 -1.640023 2.469954 16 1 0 3.661890 -0.174590 3.029282 17 6 0 4.962171 0.484752 0.769542 18 1 0 4.829744 1.378279 1.383921 19 1 0 5.830774 -0.051639 1.163664 20 1 0 5.212854 0.799002 -0.245079 21 6 0 3.035389 1.983744 -1.333899 22 1 0 2.161710 2.530301 -1.722154 23 1 0 3.474096 2.591497 -0.543902 24 1 0 3.723489 1.871347 -2.173640 25 6 0 1.915669 1.479421 1.481880 26 1 0 2.140751 1.136182 2.492887 27 1 0 2.527096 2.372073 1.325348 28 6 0 0.411307 1.845775 1.455732 29 1 0 -0.171799 0.928906 1.575790 30 1 0 0.228884 2.435250 2.362807 31 6 0 -1.003755 2.211376 -0.607073 32 1 0 -1.325528 2.925549 -1.366344 33 6 0 -0.091547 2.651689 0.281013 34 6 0 0.382005 4.082133 0.224641 35 1 0 1.474524 4.170788 0.226227 36 1 0 0.005024 4.598643 -0.660048 37 1 0 0.031740 4.632680 1.105123 38 6 0 -1.713110 0.892992 -0.673705 39 1 0 -1.346190 0.190922 0.081161 40 7 0 6.706038 -3.549288 -0.431296 41 1 0 6.361290 -4.417667 -0.826941 42 1 0 7.419233 -3.206615 -1.066328 43 1 0 7.184241 -3.797717 0.428366 44 1 0 4.809215 -2.136949 0.038152 45 1 0 -1.513022 0.435593 -1.651384 46 6 0 -3.241149 1.045976 -0.507185 47 1 0 -3.446627 1.507581 0.463030 48 1 0 -3.609102 1.741548 -1.272862 49 6 0 -3.986740 -0.262298 -0.621405 50 6 0 -3.990998 -0.895760 -1.984423 51 1 0 -2.995927 -1.257991 -2.266579 52 1 0 -4.680616 -1.735542 -2.063302 53 1 0 -4.284982 -0.159010 -2.739466 54 6 0 -4.598502 -0.774819 0.458841 55 1 0 -4.571041 -0.205331 1.385699 56 6 0 -5.340335 -2.061631 0.537634 57 1 0 -5.040998 -2.632307 1.417631 58 1 0 -5.212739 -2.688091 -0.342499 59 17 0 -7.122596 -1.799226 0.724156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3311589 0.0859039 0.0771154 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1967.0422076622 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.78D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000116 -0.000030 0.000086 Rot= 1.000000 -0.000006 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) = -1298.96675887 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 0.11524216D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85138043D-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 -0.000613487 0.000178307 0.000345049 2 6 0.000043056 0.000036326 -0.000718015 3 6 -0.000378304 0.000421453 -0.000056257 4 6 -0.000715029 0.000501557 -0.000208479 5 6 -0.000609854 0.000511009 0.000137107 6 6 -0.001477715 0.000806023 -0.000162686 7 1 0.000191947 0.000211532 0.000012875 8 1 -0.000174548 -0.000090373 0.000003635 9 1 -0.000014601 0.000113103 -0.000250028 10 1 -0.000043025 0.000045379 -0.000014212 11 1 -0.000113761 0.000008239 0.000037849 12 1 -0.000066847 0.000017889 0.000029836 13 6 -0.001063481 0.000223764 0.000441115 14 1 0.000156917 0.000215189 -0.000039385 15 1 0.000092419 -0.000176461 0.000017212 16 1 -0.000063932 -0.000182937 -0.000168211 17 6 -0.000141312 -0.000520670 0.000923968 18 1 0.000001068 0.000353685 0.000215344 19 1 -0.000525209 0.000498983 -0.000381288 20 1 0.000067995 -0.000005426 -0.000040402 21 6 -0.001258641 0.001103254 0.000703606 22 1 -0.000031134 0.000088886 0.000062462 23 1 -0.000404537 -0.000304955 -0.000567034 24 1 0.000506917 -0.000024403 -0.001050155 25 6 0.000583564 0.000011056 -0.000107090 26 1 0.000068379 0.000009902 -0.000007669 27 1 0.000007614 0.000012415 -0.000005472 28 6 0.000629527 -0.000704076 0.000066384 29 1 0.000020395 -0.000116951 0.000008353 30 1 0.000000180 0.000003301 0.000062772 31 6 0.000735315 -0.000821490 -0.000169050 32 1 0.000056504 -0.000047629 -0.000029591 33 6 0.000800411 -0.000813425 0.000084580 34 6 0.001010768 -0.000950183 0.000025513 35 1 0.000037652 -0.000066162 0.000006185 36 1 0.000057689 -0.000040019 -0.000003611 37 1 0.000053396 -0.000039713 0.000020031 38 6 0.000514009 -0.000618544 -0.000037929 39 1 0.000025384 -0.000046657 -0.000000299 40 7 0.000038991 0.000205094 0.000303482 41 1 0.000011809 -0.000015422 0.000027031 42 1 -0.000013626 0.000012088 0.000041821 43 1 -0.000006230 0.000027965 0.000055556 44 1 0.000631842 -0.000280575 0.000196735 45 1 0.000011953 -0.000032407 0.000000030 46 6 0.000572907 -0.000252504 0.000168301 47 1 0.000046015 -0.000019052 0.000019494 48 1 0.000038770 -0.000004185 0.000016205 49 6 0.000245281 -0.000050888 0.000063978 50 6 0.000020139 0.000107748 -0.000011559 51 1 -0.000019648 -0.000011660 -0.000000673 52 1 -0.000011693 0.000033737 -0.000004578 53 1 0.000022802 0.000013007 0.000008932 54 6 0.000198666 -0.000058690 0.000041813 55 1 0.000020805 -0.000011639 0.000007495 56 6 0.000032762 0.000030529 -0.000077142 57 1 -0.000001230 -0.000004168 -0.000009511 58 1 -0.000002872 0.000007654 -0.000007555 59 17 0.000196869 0.000502190 -0.000026865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477715 RMS 0.000357630 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 = 0.18723 NET REACTION COORDINATE UP TO THIS POINT = 14.64795 # 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 3.745594 -0.439307 0.853512 2 6 0 2.296570 0.363119 0.505513 3 6 0 2.515891 0.688066 -0.882669 4 6 0 2.443352 -0.405675 -1.853180 5 6 0 3.757193 -1.230342 -1.580620 6 6 0 3.846050 -1.618831 -0.119560 7 1 0 1.581060 -0.460790 0.584859 8 1 0 1.588314 -1.059406 -1.666018 9 1 0 2.435060 -0.053525 -2.886544 10 1 0 3.715587 -2.109019 -2.228163 11 1 0 4.625812 -0.646000 -1.895732 12 1 0 3.057242 -2.343669 0.116158 13 6 0 3.607256 -0.967176 2.282644 14 1 0 2.684163 -1.533325 2.427484 15 1 0 4.444976 -1.644060 2.471779 16 1 0 3.659418 -0.175913 3.029953 17 6 0 4.958821 0.485731 0.773420 18 1 0 4.828235 1.381165 1.388759 19 1 0 5.828607 -0.048034 1.162072 20 1 0 5.208047 0.801685 -0.241537 21 6 0 3.028823 1.988166 -1.337886 22 1 0 2.151535 2.533163 -1.718951 23 1 0 3.469937 2.596221 -0.552712 24 1 0 3.709853 1.879522 -2.188507 25 6 0 1.919262 1.479830 1.480854 26 1 0 2.148638 1.136650 2.490806 27 1 0 2.528421 2.373759 1.322668 28 6 0 0.414934 1.841308 1.456830 29 1 0 -0.165394 0.922232 1.575457 30 1 0 0.229547 2.429940 2.363995 31 6 0 -0.997997 2.205769 -0.607888 32 1 0 -1.317448 2.919410 -1.368470 33 6 0 -0.086699 2.645999 0.281243 34 6 0 0.388902 4.075624 0.224705 35 1 0 1.481506 4.162821 0.226610 36 1 0 0.012804 4.592775 -0.659927 37 1 0 0.039446 4.626401 1.105336 38 6 0 -1.709333 0.888461 -0.673915 39 1 0 -1.342868 0.185634 0.080523 40 7 0 6.705847 -3.547794 -0.429206 41 1 0 6.363866 -4.418071 -0.823264 42 1 0 7.419975 -3.205164 -1.062992 43 1 0 7.181815 -3.792399 0.432890 44 1 0 4.805708 -2.135929 0.040246 45 1 0 -1.511016 0.430818 -1.651844 46 6 0 -3.236983 1.044149 -0.505902 47 1 0 -3.440575 1.505107 0.465040 48 1 0 -3.604213 1.741226 -1.270558 49 6 0 -3.984932 -0.262691 -0.620891 50 6 0 -3.990870 -0.894936 -1.984476 51 1 0 -2.996913 -1.260079 -2.266839 52 1 0 -4.683167 -1.732455 -2.064196 53 1 0 -4.282460 -0.156573 -2.738895 54 6 0 -4.596967 -0.775266 0.459175 55 1 0 -4.568202 -0.206724 1.386595 56 6 0 -5.340029 -2.061438 0.537093 57 1 0 -5.040919 -2.633050 1.416560 58 1 0 -5.213045 -2.687291 -0.343567 59 17 0 -7.122050 -1.798012 0.724153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315730 0.0859628 0.0771980 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1967.8081206268 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.77D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000097 0.000030 -0.000034 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) = -1298.96695019 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 0.11790798D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85072643D-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 -0.000482091 0.000393199 0.000138575 2 6 0.000664519 0.000371633 0.000302266 3 6 -0.000541564 0.000576552 -0.000711877 4 6 -0.000666702 0.000534147 -0.000378241 5 6 -0.000795116 0.000541865 0.000150107 6 6 0.000521184 -0.000548366 0.000289881 7 1 -0.000144757 -0.000222639 -0.000016082 8 1 0.000089236 0.000104820 -0.000021503 9 1 -0.000064078 -0.000072849 0.000199673 10 1 0.000012740 -0.000053525 -0.000012104 11 1 0.000131007 0.000066484 -0.000057670 12 1 -0.000017120 0.000020615 -0.000019906 13 6 -0.000983779 -0.000144063 -0.000423397 14 1 -0.000284876 -0.000012490 0.000017797 15 1 0.000289780 -0.000162948 -0.000053789 16 1 0.000021244 0.000450619 0.000586696 17 6 -0.001035042 0.001354129 0.000252186 18 1 -0.000032074 -0.000770973 -0.000361839 19 1 0.000417049 -0.000460260 0.000440218 20 1 -0.000120169 0.000018380 0.000094345 21 6 -0.000477739 -0.000010954 -0.002305059 22 1 -0.000415125 0.000180706 -0.000000526 23 1 0.000475793 0.000393235 0.000586430 24 1 -0.000696212 0.000068433 0.001046574 25 6 0.000506360 0.000123387 -0.000076294 26 1 -0.000001901 0.000026845 0.000022979 27 1 -0.000006122 -0.000016688 -0.000025336 28 6 0.000298009 -0.000591739 0.000195302 29 1 0.000031382 0.000038874 0.000017031 30 1 0.000014405 -0.000032981 -0.000000434 31 6 0.000800173 -0.000833013 -0.000098698 32 1 0.000015123 0.000011616 -0.000079852 33 6 0.000590152 -0.000729416 0.000079459 34 6 0.000944582 -0.000881365 -0.000000807 35 1 0.000030165 -0.000045708 -0.000002764 36 1 0.000036461 -0.000009402 -0.000026607 37 1 0.000030519 -0.000005984 0.000004109 38 6 0.000518890 -0.000640247 -0.000031259 39 1 0.000013503 -0.000016761 0.000000232 40 7 -0.000073337 0.000140033 0.000464195 41 1 0.000054063 0.000062265 0.000051806 42 1 0.000054725 0.000024897 -0.000029534 43 1 -0.000030692 0.000024114 -0.000041004 44 1 -0.001057251 0.000500108 -0.000358665 45 1 0.000012553 -0.000021344 0.000005235 46 6 0.000583407 -0.000262391 0.000184248 47 1 0.000031348 -0.000022785 0.000000740 48 1 0.000031399 -0.000007357 0.000021863 49 6 0.000246504 -0.000054600 0.000066873 50 6 0.000005323 0.000106997 -0.000025129 51 1 -0.000023611 -0.000010917 0.000002082 52 1 -0.000003487 0.000041420 -0.000004480 53 1 0.000026152 0.000001209 0.000013264 54 6 0.000211187 -0.000063637 0.000053704 55 1 0.000016309 -0.000017220 -0.000004396 56 6 0.000033971 0.000024834 -0.000081962 57 1 -0.000000285 -0.000004916 -0.000010273 58 1 -0.000001990 0.000007806 -0.000003483 59 17 0.000195906 0.000518316 -0.000024899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305059 RMS 0.000391492 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 = 0.18919 NET REACTION COORDINATE UP TO THIS POINT = 14.83715 # 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 3.741006 -0.437273 0.853673 2 6 0 2.300038 0.364265 0.505999 3 6 0 2.512118 0.691805 -0.885417 4 6 0 2.438377 -0.402192 -1.854514 5 6 0 3.752593 -1.226701 -1.580152 6 6 0 3.843072 -1.618087 -0.119724 7 1 0 1.580847 -0.457979 0.583458 8 1 0 1.584268 -1.056107 -1.665776 9 1 0 2.429443 -0.052414 -2.887948 10 1 0 3.711063 -2.104796 -2.228753 11 1 0 4.621887 -0.642450 -1.894875 12 1 0 3.053095 -2.341951 0.115237 13 6 0 3.601394 -0.966428 2.282642 14 1 0 2.673441 -1.525282 2.428986 15 1 0 4.436780 -1.651412 2.465639 16 1 0 3.663161 -0.177147 3.035626 17 6 0 4.954991 0.487380 0.776487 18 1 0 4.821339 1.376900 1.394792 19 1 0 5.824100 -0.050003 1.168515 20 1 0 5.205268 0.806849 -0.236793 21 6 0 3.021579 1.992517 -1.343193 22 1 0 2.138464 2.541261 -1.712647 23 1 0 3.473021 2.597284 -0.557086 24 1 0 3.695672 1.883930 -2.194898 25 6 0 1.922373 1.480741 1.481141 26 1 0 2.154729 1.139308 2.490957 27 1 0 2.528909 2.375898 1.320444 28 6 0 0.417407 1.837727 1.458287 29 1 0 -0.160796 0.917482 1.576706 30 1 0 0.230202 2.426178 2.365063 31 6 0 -0.992148 2.200033 -0.609030 32 1 0 -1.308976 2.912768 -1.371607 33 6 0 -0.082654 2.640852 0.281541 34 6 0 0.395449 4.069515 0.224283 35 1 0 1.488191 4.154662 0.226865 36 1 0 0.020921 4.586967 -0.660841 37 1 0 0.046703 4.621377 1.104450 38 6 0 -1.705350 0.883718 -0.673994 39 1 0 -1.339376 0.180626 0.080419 40 7 0 6.706097 -3.546650 -0.426956 41 1 0 6.366926 -4.418389 -0.819818 42 1 0 7.421752 -3.204588 -1.059505 43 1 0 7.179806 -3.788278 0.437063 44 1 0 4.799034 -2.134382 0.035408 45 1 0 -1.508629 0.425438 -1.651912 46 6 0 -3.232599 1.042137 -0.504573 47 1 0 -3.434322 1.502383 0.467084 48 1 0 -3.599022 1.740804 -1.268138 49 6 0 -3.983039 -0.263173 -0.620391 50 6 0 -3.990772 -0.894117 -1.984583 51 1 0 -2.998084 -1.262756 -2.266978 52 1 0 -4.686235 -1.728950 -2.065323 53 1 0 -4.279372 -0.153934 -2.738390 54 6 0 -4.595342 -0.775792 0.459501 55 1 0 -4.565087 -0.208321 1.387525 56 6 0 -5.339797 -2.061240 0.536465 57 1 0 -5.040943 -2.633930 1.415321 58 1 0 -5.213478 -2.686409 -0.344781 59 17 0 -7.121564 -1.796613 0.724056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3319485 0.0860208 0.0772757 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1968.5263440128 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.76D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000099 -0.000040 0.000072 Rot= 1.000000 -0.000013 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) = -1298.96711040 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 0.11764605D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84586569D-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 -0.000162399 0.000128255 0.000322905 2 6 -0.000328599 0.000130071 -0.000929601 3 6 -0.000409548 0.000398066 0.000041097 4 6 -0.000648503 0.000330134 0.000004180 5 6 -0.000489097 0.000428859 -0.000151010 6 6 -0.002160755 0.001307533 -0.000287144 7 1 0.000156331 0.000211039 0.000020900 8 1 -0.000100717 -0.000056176 0.000043126 9 1 -0.000011803 0.000078409 -0.000191189 10 1 -0.000003532 0.000032920 -0.000033774 11 1 -0.000082212 -0.000000647 0.000005252 12 1 0.000032241 -0.000029341 0.000002980 13 6 0.000391725 -0.000172588 0.000925101 14 1 0.000132699 0.000049288 -0.000029161 15 1 -0.000972415 0.000597245 0.000043652 16 1 -0.000085943 -0.000807482 -0.000930306 17 6 0.000069338 -0.001255885 0.000574517 18 1 -0.000001409 0.000902426 0.000475212 19 1 -0.000614152 0.000506391 -0.000457406 20 1 0.000084953 -0.000022940 -0.000025162 21 6 -0.001776115 0.001621521 0.000959425 22 1 0.001100670 -0.000595488 0.000369875 23 1 -0.000550990 -0.000502930 -0.000846780 24 1 0.000321168 0.000047201 -0.000945173 25 6 0.000424486 0.000060691 0.000039257 26 1 0.000029526 0.000012976 0.000018971 27 1 0.000012288 0.000044915 0.000013425 28 6 0.000426267 -0.000450429 0.000212974 29 1 -0.000014224 -0.000050012 0.000004753 30 1 -0.000015761 0.000027721 0.000036512 31 6 0.000705438 -0.000806574 -0.000200398 32 1 -0.000002949 0.000005930 -0.000064421 33 6 0.000573994 -0.000626780 0.000132467 34 6 0.000870905 -0.000818488 -0.000095168 35 1 0.000019960 -0.000016661 -0.000000180 36 1 0.000013234 0.000003105 -0.000029158 37 1 -0.000000681 0.000012756 0.000009051 38 6 0.000522103 -0.000634652 -0.000011870 39 1 0.000014767 -0.000016486 0.000011207 40 7 -0.000014752 0.000298405 0.000323722 41 1 -0.000004870 -0.000054021 0.000001177 42 1 -0.000016315 0.000007451 0.000032062 43 1 0.000018612 0.000004286 0.000067707 44 1 0.001203703 -0.000548091 0.000364793 45 1 0.000006180 -0.000020789 -0.000005614 46 6 0.000588960 -0.000273130 0.000186457 47 1 0.000017059 -0.000014988 0.000000097 48 1 0.000017493 -0.000007703 0.000016315 49 6 0.000251098 -0.000064439 0.000067690 50 6 -0.000003605 0.000101400 -0.000041581 51 1 -0.000038585 -0.000006775 0.000007137 52 1 0.000010780 0.000054571 -0.000002862 53 1 0.000028945 -0.000012899 0.000017436 54 6 0.000222975 -0.000080498 0.000055359 55 1 0.000008481 -0.000013375 -0.000005372 56 6 0.000034244 0.000017256 -0.000091262 57 1 -0.000003781 -0.000001113 -0.000009138 58 1 -0.000003323 0.000006697 -0.000001862 59 17 0.000206411 0.000533864 -0.000021197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160755 RMS 0.000445404 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 = 0.18696 NET REACTION COORDINATE UP TO THIS POINT = 15.02410 # 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 3.739168 -0.437077 0.855348 2 6 0 2.298963 0.366634 0.503152 3 6 0 2.508732 0.695274 -0.887703 4 6 0 2.433077 -0.399082 -1.855860 5 6 0 3.748066 -1.222822 -1.580767 6 6 0 3.837149 -1.613877 -0.120164 7 1 0 1.579638 -0.453993 0.581499 8 1 0 1.579476 -1.052882 -1.664420 9 1 0 2.422654 -0.051383 -2.889986 10 1 0 3.706732 -2.100702 -2.229674 11 1 0 4.616736 -0.637800 -1.895147 12 1 0 3.048120 -2.338770 0.114370 13 6 0 3.597863 -0.968994 2.283126 14 1 0 2.667441 -1.524655 2.427107 15 1 0 4.425729 -1.654393 2.472023 16 1 0 3.658432 -0.180677 3.031906 17 6 0 4.951656 0.487962 0.780206 18 1 0 4.816294 1.380286 1.398036 19 1 0 5.820953 -0.043903 1.170800 20 1 0 5.201763 0.808276 -0.233204 21 6 0 3.015119 1.996710 -1.345671 22 1 0 2.133631 2.542904 -1.710833 23 1 0 3.469278 2.601596 -0.564940 24 1 0 3.682255 1.890399 -2.207200 25 6 0 1.925108 1.481627 1.480804 26 1 0 2.161383 1.140420 2.489790 27 1 0 2.529642 2.377988 1.318534 28 6 0 0.420073 1.834786 1.460142 29 1 0 -0.155896 0.912966 1.578192 30 1 0 0.230731 2.423224 2.366496 31 6 0 -0.986128 2.194146 -0.610372 32 1 0 -1.299950 2.905465 -1.375524 33 6 0 -0.078636 2.635927 0.281833 34 6 0 0.402058 4.063532 0.223217 35 1 0 1.495027 4.146416 0.227084 36 1 0 0.029814 4.580675 -0.663000 37 1 0 0.053634 4.616986 1.102434 38 6 0 -1.701020 0.878678 -0.674026 39 1 0 -1.335363 0.175441 0.080479 40 7 0 6.705742 -3.544711 -0.424225 41 1 0 6.370168 -4.418853 -0.815392 42 1 0 7.422944 -3.203153 -1.055329 43 1 0 7.177015 -3.782375 0.442586 44 1 0 4.796605 -2.132410 0.036596 45 1 0 -1.505886 0.419382 -1.651820 46 6 0 -3.227834 1.039921 -0.503071 47 1 0 -3.427358 1.499299 0.469448 48 1 0 -3.593362 1.740385 -1.265366 49 6 0 -3.980981 -0.263705 -0.619829 50 6 0 -3.990738 -0.893201 -1.984711 51 1 0 -2.999714 -1.266847 -2.266647 52 1 0 -4.690659 -1.724271 -2.066909 53 1 0 -4.274818 -0.150654 -2.737984 54 6 0 -4.593459 -0.776446 0.459906 55 1 0 -4.561418 -0.210231 1.388641 56 6 0 -5.339454 -2.061079 0.535773 57 1 0 -5.040876 -2.635075 1.413865 58 1 0 -5.214001 -2.685373 -0.346227 59 17 0 -7.120936 -1.795153 0.724124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3323570 0.0860832 0.0773585 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1969.3087125781 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000096 0.000007 -0.000018 Rot= 1.000000 0.000012 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) = -1298.96725279 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 0.11986742D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84712466D-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 -0.000847106 0.000156106 -0.000009238 2 6 0.000713894 0.000452432 0.000425511 3 6 -0.000417945 0.000412787 -0.000109702 4 6 -0.000723617 0.000382533 0.000019242 5 6 -0.000628917 0.000493312 0.000061528 6 6 0.001142835 -0.000902244 -0.000181681 7 1 -0.000264976 -0.000303328 0.000009757 8 1 -0.000071820 -0.000076593 -0.000027225 9 1 0.000026207 0.000109205 -0.000160942 10 1 0.000038944 0.000001898 0.000034256 11 1 0.000032689 0.000018136 -0.000009590 12 1 -0.000055372 0.000035723 0.000008028 13 6 -0.002581970 0.000332254 -0.000876029 14 1 0.000120686 0.000125395 -0.000021067 15 1 0.001450505 -0.001052011 -0.000085584 16 1 0.000004524 0.000809303 0.000956475 17 6 -0.001045757 0.001380981 0.000090473 18 1 0.000068578 -0.000353799 -0.000245663 19 1 0.000792905 -0.000705351 0.000403694 20 1 -0.000026004 -0.000037256 0.000057034 21 6 0.000441968 -0.000453744 -0.001897158 22 1 -0.001105770 0.000649949 -0.000223564 23 1 0.000350238 0.000266451 0.000478903 24 1 -0.000483406 0.000071768 0.001013674 25 6 0.000298748 0.000198537 -0.000009651 26 1 -0.000035926 -0.000016355 -0.000029631 27 1 -0.000034316 -0.000046680 -0.000012083 28 6 0.000165143 -0.000326615 0.000283598 29 1 -0.000026259 0.000038934 0.000014585 30 1 -0.000007827 0.000030698 0.000023324 31 6 0.000751188 -0.000804595 -0.000182801 32 1 -0.000024685 0.000025265 -0.000035940 33 6 0.000484953 -0.000575592 0.000105259 34 6 0.000878256 -0.000767639 -0.000148316 35 1 -0.000050558 0.000016078 -0.000002909 36 1 -0.000023249 0.000031243 -0.000039691 37 1 -0.000039558 0.000050208 0.000009536 38 6 0.000549812 -0.000656950 0.000005105 39 1 -0.000008449 0.000014629 0.000011092 40 7 0.000043569 0.000094671 0.000503767 41 1 0.000034000 0.000118186 0.000069693 42 1 -0.000032609 0.000012766 0.000039628 43 1 -0.000089634 0.000056952 -0.000167279 44 1 -0.001073363 0.000464805 -0.000333123 45 1 -0.000006882 0.000017626 0.000007317 46 6 0.000618626 -0.000304315 0.000212736 47 1 -0.000013346 -0.000006235 -0.000011415 48 1 -0.000006314 -0.000003776 0.000006307 49 6 0.000254569 -0.000071146 0.000070941 50 6 -0.000020474 0.000088320 -0.000075675 51 1 -0.000077790 0.000007590 0.000017010 52 1 0.000049800 0.000091820 0.000001516 53 1 0.000039067 -0.000049078 0.000035612 54 6 0.000236487 -0.000097358 0.000061331 55 1 -0.000004443 -0.000011028 -0.000011534 56 6 0.000030065 0.000006346 -0.000112894 57 1 -0.000000791 0.000000208 -0.000006219 58 1 0.000000149 0.000004711 0.000004762 59 17 0.000210728 0.000553865 -0.000015086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581970 RMS 0.000457837 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 = 0.18443 NET REACTION COORDINATE UP TO THIS POINT = 15.20854 # 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 3.733125 -0.434664 0.855095 2 6 0 2.301223 0.368136 0.504124 3 6 0 2.506195 0.698127 -0.888559 4 6 0 2.427681 -0.396125 -1.856527 5 6 0 3.743744 -1.219198 -1.581082 6 6 0 3.835950 -1.613895 -0.121724 7 1 0 1.576841 -0.450376 0.580275 8 1 0 1.573638 -1.050153 -1.665530 9 1 0 2.418275 -0.047361 -2.891208 10 1 0 3.703540 -2.095290 -2.232070 11 1 0 4.611093 -0.632106 -1.894716 12 1 0 3.044890 -2.337150 0.112083 13 6 0 3.589881 -0.968046 2.282584 14 1 0 2.658064 -1.518821 2.426689 15 1 0 4.419554 -1.663037 2.463038 16 1 0 3.658551 -0.182439 3.037935 17 6 0 4.949259 0.488856 0.782390 18 1 0 4.820451 1.380279 1.403617 19 1 0 5.818754 -0.053043 1.168968 20 1 0 5.199060 0.811292 -0.230181 21 6 0 3.008983 2.000107 -1.350572 22 1 0 2.119361 2.548501 -1.704976 23 1 0 3.468009 2.604049 -0.570698 24 1 0 3.670387 1.896764 -2.213086 25 6 0 1.927212 1.482828 1.481739 26 1 0 2.166582 1.142242 2.490050 27 1 0 2.529608 2.380149 1.317452 28 6 0 0.421750 1.832668 1.462595 29 1 0 -0.152781 0.910151 1.581220 30 1 0 0.231154 2.421888 2.368135 31 6 0 -0.979999 2.188172 -0.611630 32 1 0 -1.290642 2.897708 -1.379745 33 6 0 -0.075037 2.631482 0.282375 34 6 0 0.407864 4.058183 0.221902 35 1 0 1.500883 4.139506 0.227964 36 1 0 0.038398 4.574159 -0.666196 37 1 0 0.058417 4.614024 1.099161 38 6 0 -1.696541 0.873546 -0.673636 39 1 0 -1.331293 0.170448 0.081212 40 7 0 6.705718 -3.543152 -0.421605 41 1 0 6.373241 -4.418550 -0.811862 42 1 0 7.423409 -3.200171 -1.050871 43 1 0 7.174659 -3.777259 0.447144 44 1 0 4.792025 -2.132122 0.032237 45 1 0 -1.502989 0.413141 -1.651210 46 6 0 -3.222931 1.037567 -0.501280 47 1 0 -3.420486 1.496036 0.472052 48 1 0 -3.587553 1.739849 -1.262306 49 6 0 -3.978825 -0.264312 -0.619176 50 6 0 -3.990741 -0.892108 -1.984865 51 1 0 -3.001835 -1.272181 -2.265836 52 1 0 -4.696223 -1.718346 -2.068967 53 1 0 -4.268803 -0.146798 -2.737682 54 6 0 -4.591485 -0.777332 0.460321 55 1 0 -4.557609 -0.212583 1.389879 56 6 0 -5.339165 -2.061090 0.534825 57 1 0 -5.040846 -2.636613 1.412011 58 1 0 -5.214623 -2.684338 -0.348052 59 17 0 -7.120313 -1.793650 0.724037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3327267 0.0861441 0.0774363 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1969.9291141202 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000074 -0.000020 -0.000022 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) = -1298.96737727 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 0.11895889D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84420751D-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 0.000449549 0.000114147 0.000203101 2 6 -0.000629099 -0.000123708 -0.000409153 3 6 -0.000589870 0.000510669 -0.000638693 4 6 -0.000608683 0.000479932 -0.000256561 5 6 -0.000567445 0.000548526 -0.000238121 6 6 -0.001931201 0.001243463 0.000080748 7 1 0.000356054 0.000318038 0.000008014 8 1 0.000165225 0.000104480 0.000021946 9 1 -0.000038875 -0.000199451 0.000379061 10 1 0.000027104 -0.000141785 -0.000106926 11 1 0.000175221 0.000031058 -0.000069153 12 1 0.000132571 -0.000058068 -0.000004929 13 6 0.001778909 -0.000866145 0.000472719 14 1 -0.000534105 -0.000327784 0.000092580 15 1 -0.001625060 0.001367697 -0.000085886 16 1 0.000001230 -0.000599690 -0.000639673 17 6 0.000375031 -0.000498009 0.001022128 18 1 -0.000032446 -0.000771628 -0.000279910 19 1 -0.000963188 0.000811756 -0.000339163 20 1 0.000022120 0.000012888 -0.000140069 21 6 -0.002175695 0.001017836 0.000231291 22 1 0.001085668 -0.000719920 0.000299593 23 1 0.000126136 0.000042476 0.000131468 24 1 0.000262948 -0.000138444 -0.000675977 25 6 0.000300762 0.000182987 0.000113627 26 1 -0.000045319 0.000040339 0.000057986 27 1 0.000016191 -0.000001891 0.000033502 28 6 0.000285374 -0.000229418 0.000251587 29 1 -0.000055084 -0.000018627 0.000009623 30 1 0.000004608 0.000047261 0.000023770 31 6 0.000729870 -0.000784454 -0.000215561 32 1 -0.000049576 0.000044356 -0.000015883 33 6 0.000408816 -0.000508351 0.000076408 34 6 0.000766704 -0.000682879 -0.000253921 35 1 -0.000041535 0.000038174 0.000018865 36 1 -0.000042795 0.000040496 -0.000028674 37 1 -0.000053989 0.000050953 0.000017919 38 6 0.000555678 -0.000662657 0.000030697 39 1 -0.000016507 0.000019576 0.000011202 40 7 -0.000185604 0.000329106 0.000628166 41 1 0.000019534 -0.000063661 -0.000032561 42 1 0.000126666 0.000034068 -0.000142396 43 1 -0.000006185 -0.000022286 -0.000019473 44 1 0.000735847 -0.000231600 0.000195818 45 1 -0.000013389 0.000024954 0.000005871 46 6 0.000624301 -0.000312700 0.000221355 47 1 -0.000031536 0.000005076 -0.000010186 48 1 -0.000020547 -0.000002787 -0.000000183 49 6 0.000253908 -0.000077728 0.000073843 50 6 -0.000028904 0.000074919 -0.000094510 51 1 -0.000097680 0.000017621 0.000020986 52 1 0.000075396 0.000110359 0.000004789 53 1 0.000042578 -0.000071696 0.000047113 54 6 0.000245391 -0.000117042 0.000062427 55 1 -0.000015189 -0.000005999 -0.000014148 56 6 0.000033118 -0.000002472 -0.000127505 57 1 -0.000005653 0.000005078 -0.000006433 58 1 -0.000000440 0.000002884 0.000006383 59 17 0.000223095 0.000569706 -0.000008938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175695 RMS 0.000457719 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 = 0.18332 NET REACTION COORDINATE UP TO THIS POINT = 15.39186 # 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 3.733283 -0.435832 0.855445 2 6 0 2.299782 0.370141 0.502832 3 6 0 2.500681 0.701913 -0.890899 4 6 0 2.422439 -0.392782 -1.857396 5 6 0 3.739423 -1.214728 -1.582460 6 6 0 3.829816 -1.609885 -0.122797 7 1 0 1.577091 -0.447715 0.580236 8 1 0 1.570224 -1.047503 -1.663470 9 1 0 2.409853 -0.047083 -2.891859 10 1 0 3.699487 -2.091058 -2.233821 11 1 0 4.607498 -0.627653 -1.895709 12 1 0 3.040918 -2.335215 0.110278 13 6 0 3.587944 -0.971289 2.281694 14 1 0 2.650618 -1.517245 2.425652 15 1 0 4.409495 -1.665325 2.466123 16 1 0 3.657630 -0.186633 3.035837 17 6 0 4.947180 0.487991 0.785169 18 1 0 4.811219 1.373173 1.408331 19 1 0 5.815756 -0.047122 1.173986 20 1 0 5.197406 0.813384 -0.226679 21 6 0 3.002635 2.003806 -1.352026 22 1 0 2.114449 2.553895 -1.699203 23 1 0 3.473717 2.604322 -0.573506 24 1 0 3.655431 1.898210 -2.223998 25 6 0 1.928984 1.483813 1.482623 26 1 0 2.170297 1.143633 2.490721 27 1 0 2.530360 2.381635 1.317292 28 6 0 0.423581 1.831694 1.464886 29 1 0 -0.150221 0.908963 1.585157 30 1 0 0.232443 2.422719 2.369039 31 6 0 -0.973759 2.181966 -0.613351 32 1 0 -1.281898 2.889667 -1.384246 33 6 0 -0.071447 2.627366 0.282263 34 6 0 0.412897 4.053412 0.219481 35 1 0 1.505911 4.134365 0.229714 36 1 0 0.046977 4.567321 -0.671287 37 1 0 0.060311 4.611899 1.093864 38 6 0 -1.691801 0.868078 -0.673178 39 1 0 -1.327020 0.165504 0.082409 40 7 0 6.705088 -3.540494 -0.417950 41 1 0 6.376029 -4.417781 -0.807206 42 1 0 7.424398 -3.198201 -1.046419 43 1 0 7.172297 -3.772065 0.452329 44 1 0 4.788233 -2.128233 0.030545 45 1 0 -1.499772 0.406149 -1.650303 46 6 0 -3.217787 1.034982 -0.499619 47 1 0 -3.413673 1.492805 0.474351 48 1 0 -3.581434 1.738887 -1.259579 49 6 0 -3.976516 -0.265081 -0.618546 50 6 0 -3.990651 -0.891266 -1.985002 51 1 0 -3.004206 -1.278782 -2.264555 52 1 0 -4.702445 -1.711873 -2.071205 53 1 0 -4.261550 -0.143056 -2.737543 54 6 0 -4.589390 -0.778306 0.460724 55 1 0 -4.553845 -0.214968 1.391056 56 6 0 -5.338879 -2.061091 0.533837 57 1 0 -5.040920 -2.638257 1.410058 58 1 0 -5.215411 -2.683268 -0.349965 59 17 0 -7.119650 -1.791854 0.724060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3331275 0.0862061 0.0775160 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1970.6663966300 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000094 -0.000030 0.000050 Rot= 1.000000 0.000010 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) = -1298.96749410 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 0.11874308D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84599826D-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 -0.001174222 0.000505010 0.000075550 2 6 0.000600947 0.000610365 -0.000206361 3 6 -0.000233756 0.000132161 0.000768064 4 6 -0.000798539 0.000213110 0.000062590 5 6 -0.000480929 0.000466321 -0.000043681 6 6 0.000638294 -0.000579315 -0.000661454 7 1 -0.000300602 -0.000331487 0.000058364 8 1 -0.000084632 -0.000142244 0.000022753 9 1 0.000051678 0.000152831 -0.000326472 10 1 0.000016892 0.000069441 0.000075971 11 1 -0.000125112 -0.000053526 0.000053641 12 1 -0.000114860 -0.000002233 0.000028199 13 6 -0.002713971 0.000630244 -0.000120513 14 1 0.000788666 0.000259724 -0.000182361 15 1 0.001347134 -0.001218743 0.000083194 16 1 -0.000009654 0.000197887 0.000089764 17 6 -0.000791390 -0.000415387 -0.000535174 18 1 -0.000014634 0.001265840 0.000523502 19 1 0.000671259 -0.000603514 0.000188511 20 1 -0.000000388 0.000030609 0.000133071 21 6 0.000691829 0.000746455 -0.000406894 22 1 -0.000134212 0.000303866 0.000107747 23 1 -0.000694843 -0.000705954 -0.001010195 24 1 -0.000374467 0.000214207 0.000812560 25 6 0.000215474 0.000052354 0.000063109 26 1 -0.000022662 -0.000038750 -0.000051265 27 1 -0.000008058 -0.000009787 -0.000005034 28 6 0.000181262 -0.000082968 0.000277998 29 1 -0.000053796 -0.000032082 0.000003452 30 1 -0.000021599 0.000080110 0.000055757 31 6 0.000659758 -0.000747725 -0.000245944 32 1 -0.000036006 0.000023950 0.000002103 33 6 0.000419969 -0.000413395 0.000066658 34 6 0.000638867 -0.000552319 -0.000255818 35 1 -0.000082032 0.000015592 0.000009346 36 1 -0.000038412 0.000051661 -0.000043119 37 1 -0.000046252 0.000037453 -0.000006046 38 6 0.000542509 -0.000646090 0.000076711 39 1 -0.000018581 0.000024762 0.000003555 40 7 0.000036797 0.000310542 0.000270741 41 1 -0.000034781 0.000021114 0.000008697 42 1 -0.000111083 -0.000017636 0.000088426 43 1 0.000038041 -0.000008675 0.000072207 44 1 -0.000296016 -0.000006637 -0.000148026 45 1 -0.000017090 0.000024517 0.000001640 46 6 0.000612177 -0.000319410 0.000226604 47 1 -0.000028310 0.000009651 -0.000008456 48 1 -0.000025336 0.000002681 -0.000012546 49 6 0.000252436 -0.000087059 0.000076861 50 6 -0.000015872 0.000073096 -0.000099665 51 1 -0.000103000 0.000021111 0.000021712 52 1 0.000081559 0.000104065 0.000005160 53 1 0.000037394 -0.000082623 0.000051377 54 6 0.000243843 -0.000133850 0.000056160 55 1 -0.000013294 0.000003216 -0.000008593 56 6 0.000024656 -0.000018811 -0.000151676 57 1 -0.000002987 0.000007901 -0.000000312 58 1 -0.000000525 0.000005764 0.000011938 59 17 0.000230460 0.000582613 -0.000004090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713971 RMS 0.000413371 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 = 0.18219 NET REACTION COORDINATE UP TO THIS POINT = 15.57405 # 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 3.726498 -0.433247 0.854860 2 6 0 2.300722 0.371952 0.503142 3 6 0 2.498781 0.704310 -0.890783 4 6 0 2.416357 -0.390222 -1.857595 5 6 0 3.734786 -1.210816 -1.584031 6 6 0 3.828351 -1.609151 -0.125722 7 1 0 1.574453 -0.444344 0.579642 8 1 0 1.565263 -1.045671 -1.660958 9 1 0 2.401733 -0.044560 -2.892451 10 1 0 3.695435 -2.085596 -2.237144 11 1 0 4.601218 -0.621783 -1.897020 12 1 0 3.037863 -2.333654 0.106455 13 6 0 3.580932 -0.972558 2.280395 14 1 0 2.645731 -1.517769 2.420725 15 1 0 4.404340 -1.672972 2.460509 16 1 0 3.652699 -0.190592 3.036863 17 6 0 4.943087 0.488739 0.787485 18 1 0 4.810913 1.377863 1.411400 19 1 0 5.811439 -0.050950 1.174998 20 1 0 5.194286 0.815857 -0.223410 21 6 0 2.998451 2.006831 -1.354198 22 1 0 2.109061 2.556659 -1.697662 23 1 0 3.463149 2.608038 -0.579326 24 1 0 3.649520 1.905500 -2.223973 25 6 0 1.930896 1.484575 1.484061 26 1 0 2.173638 1.143473 2.491383 27 1 0 2.531580 2.382889 1.318728 28 6 0 0.425497 1.831225 1.467578 29 1 0 -0.148047 0.908655 1.590112 30 1 0 0.234302 2.424915 2.369983 31 6 0 -0.967166 2.175381 -0.614961 32 1 0 -1.272718 2.880801 -1.388930 33 6 0 -0.067705 2.623389 0.282228 34 6 0 0.417399 4.048988 0.216794 35 1 0 1.510267 4.130073 0.232998 36 1 0 0.056417 4.559875 -0.677831 37 1 0 0.059774 4.610739 1.087014 38 6 0 -1.686640 0.862204 -0.672210 39 1 0 -1.322403 0.160372 0.084316 40 7 0 6.704915 -3.538430 -0.415165 41 1 0 6.378622 -4.417736 -0.802446 42 1 0 7.424659 -3.195688 -1.042525 43 1 0 7.169973 -3.765553 0.457916 44 1 0 4.785620 -2.127924 0.025922 45 1 0 -1.496209 0.398407 -1.648754 46 6 0 -3.212218 1.032206 -0.497579 47 1 0 -3.406492 1.489543 0.476933 48 1 0 -3.574658 1.737696 -1.256670 49 6 0 -3.973964 -0.265915 -0.617719 50 6 0 -3.990546 -0.890210 -1.985085 51 1 0 -3.006853 -1.285811 -2.263172 52 1 0 -4.709019 -1.704772 -2.073514 53 1 0 -4.253801 -0.139034 -2.737327 54 6 0 -4.587029 -0.779523 0.461240 55 1 0 -4.549719 -0.217731 1.392450 56 6 0 -5.338537 -2.061244 0.532668 57 1 0 -5.040927 -2.640227 1.407817 58 1 0 -5.216310 -2.682178 -0.352181 59 17 0 -7.118820 -1.789921 0.724173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3335164 0.0862784 0.0776000 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1971.4270860765 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000112 -0.000016 -0.000031 Rot= 1.000000 -0.000008 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) = -1298.96760491 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 0.11855463D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84448942D-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 0.000615739 -0.000495579 0.000093474 2 6 -0.000447458 -0.000156054 0.000066239 3 6 -0.000657285 0.000497000 -0.000570114 4 6 -0.000503774 0.000473021 0.000270819 5 6 -0.000413767 0.000435344 -0.000324477 6 6 -0.001124482 0.000731891 0.000037720 7 1 0.000054846 0.000159443 -0.000031509 8 1 -0.000087113 -0.000040894 -0.000000372 9 1 0.000053000 0.000036563 -0.000035142 10 1 0.000036674 -0.000064831 -0.000057296 11 1 0.000097202 0.000022826 -0.000046423 12 1 0.000151604 -0.000018549 0.000001001 13 6 0.001084226 -0.000843999 -0.000527599 14 1 -0.000790887 -0.000470326 0.000228159 15 1 -0.000887376 0.000953709 -0.000182549 16 1 0.000059865 0.000099515 0.000214528 17 6 -0.000233105 0.000570597 0.000735842 18 1 0.000075920 -0.000674579 -0.000350244 19 1 -0.000179281 0.000107003 -0.000090720 20 1 0.000034005 -0.000066487 -0.000113547 21 6 -0.001842290 -0.000578494 -0.000410829 22 1 -0.000466536 0.000026010 -0.000289205 23 1 0.001145593 0.000889338 0.001514847 24 1 0.000707375 -0.000230821 -0.000850133 25 6 0.000122565 0.000209560 0.000171405 26 1 -0.000008415 0.000002865 -0.000003493 27 1 -0.000014147 -0.000033108 0.000015473 28 6 0.000218604 0.000016190 0.000225654 29 1 -0.000048227 -0.000045137 0.000002443 30 1 -0.000004873 0.000042664 0.000058004 31 6 0.000630233 -0.000740247 -0.000231978 32 1 -0.000040953 0.000046612 -0.000016127 33 6 0.000395124 -0.000362705 0.000023996 34 6 0.000502806 -0.000436159 -0.000358667 35 1 -0.000079430 0.000018058 0.000023358 36 1 -0.000026682 0.000035997 -0.000011261 37 1 -0.000034746 0.000037568 0.000008406 38 6 0.000520687 -0.000630703 0.000105454 39 1 -0.000016742 0.000020689 0.000010520 40 7 -0.000051970 0.000172841 0.000705790 41 1 0.000067557 0.000117862 0.000050020 42 1 0.000022059 -0.000024854 -0.000014902 43 1 -0.000109527 0.000034510 -0.000305562 44 1 0.000206357 -0.000013256 0.000101275 45 1 -0.000017158 0.000032669 0.000006442 46 6 0.000586325 -0.000319281 0.000188250 47 1 -0.000028599 0.000006310 -0.000003534 48 1 -0.000022868 0.000000682 -0.000000373 49 6 0.000253832 -0.000091319 0.000067329 50 6 0.000009058 0.000027557 -0.000088874 51 1 -0.000110058 0.000037394 0.000020599 52 1 0.000086212 0.000106203 0.000007421 53 1 0.000031813 -0.000074853 0.000052175 54 6 0.000234051 -0.000137358 0.000057101 55 1 -0.000012933 -0.000007083 -0.000013473 56 6 0.000028413 -0.000019498 -0.000137801 57 1 -0.000003694 0.000006774 -0.000005960 58 1 0.000001937 0.000005450 0.000010134 59 17 0.000230693 0.000595457 -0.000001715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842290 RMS 0.000380764 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 = 0.18230 NET REACTION COORDINATE UP TO THIS POINT = 15.75635 # 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 3.726256 -0.434707 0.855128 2 6 0 2.297855 0.373781 0.502781 3 6 0 2.493090 0.707699 -0.891740 4 6 0 2.410407 -0.386718 -1.857833 5 6 0 3.730280 -1.206191 -1.585559 6 6 0 3.824180 -1.606269 -0.127541 7 1 0 1.570105 -0.441057 0.579179 8 1 0 1.559280 -1.042984 -1.661576 9 1 0 2.396084 -0.040399 -2.893178 10 1 0 3.691983 -2.079905 -2.240242 11 1 0 4.595746 -0.615368 -1.897964 12 1 0 3.035945 -2.332862 0.104049 13 6 0 3.578439 -0.976434 2.278862 14 1 0 2.639042 -1.518007 2.420106 15 1 0 4.397346 -1.676896 2.458718 16 1 0 3.652900 -0.195961 3.038016 17 6 0 4.942281 0.487566 0.789362 18 1 0 4.814358 1.374247 1.416949 19 1 0 5.810701 -0.057091 1.171288 20 1 0 5.191675 0.816894 -0.221313 21 6 0 2.993035 2.009796 -1.355503 22 1 0 2.099581 2.565412 -1.687475 23 1 0 3.476952 2.605357 -0.578276 24 1 0 3.635579 1.906606 -2.236152 25 6 0 1.931651 1.485614 1.485611 26 1 0 2.176154 1.143596 2.492179 27 1 0 2.532365 2.383659 1.319564 28 6 0 0.426815 1.832215 1.470418 29 1 0 -0.147075 0.910182 1.595841 30 1 0 0.235959 2.429119 2.370851 31 6 0 -0.960758 2.168854 -0.616883 32 1 0 -1.264017 2.871738 -1.394138 33 6 0 -0.064341 2.620159 0.281756 34 6 0 0.420529 4.045661 0.213187 35 1 0 1.513110 4.127901 0.237155 36 1 0 0.065262 4.552553 -0.686093 37 1 0 0.055937 4.611030 1.078308 38 6 0 -1.681456 0.856263 -0.671001 39 1 0 -1.317866 0.155659 0.086970 40 7 0 6.703903 -3.535387 -0.410986 41 1 0 6.378647 -4.414181 -0.798888 42 1 0 7.423309 -3.191509 -1.037955 43 1 0 7.169246 -3.762935 0.460620 44 1 0 4.782649 -2.125159 0.023449 45 1 0 -1.492310 0.390219 -1.646666 46 6 0 -3.206664 1.029224 -0.495804 47 1 0 -3.399694 1.486210 0.479126 48 1 0 -3.567824 1.736136 -1.254171 49 6 0 -3.971256 -0.267021 -0.617016 50 6 0 -3.990141 -0.889553 -1.985191 51 1 0 -3.009071 -1.291665 -2.262445 52 1 0 -4.714056 -1.698784 -2.075435 53 1 0 -4.247141 -0.135928 -2.736898 54 6 0 -4.584625 -0.780885 0.461633 55 1 0 -4.545662 -0.220616 1.393677 56 6 0 -5.338203 -2.061465 0.531450 57 1 0 -5.041076 -2.642297 1.405532 58 1 0 -5.217245 -2.681204 -0.354415 59 17 0 -7.117988 -1.787792 0.724102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3338784 0.0863432 0.0776775 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1971.9653605397 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000045 -0.000038 -0.000014 Rot= 1.000000 -0.000008 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) = -1298.96769836 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 0.11536866D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84714601D-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 -0.001040370 0.000653966 0.000001933 2 6 0.000222114 0.000035121 0.000062694 3 6 -0.000389573 0.000199664 0.000305196 4 6 -0.000777282 0.000288265 -0.000455571 5 6 -0.000548399 0.000508182 -0.000115810 6 6 0.000277168 -0.000284464 -0.000455318 7 1 0.000201442 -0.000008102 0.000054533 8 1 0.000201250 0.000106215 -0.000038040 9 1 -0.000042691 -0.000172379 0.000339752 10 1 0.000010817 -0.000058732 0.000011848 11 1 0.000086603 0.000009205 -0.000011442 12 1 -0.000130254 0.000021952 0.000050710 13 6 -0.001453221 0.000578487 0.000213917 14 1 0.000367597 0.000007071 -0.000105211 15 1 0.000674652 -0.000623077 0.000056056 16 1 -0.000021672 -0.000181605 -0.000297903 17 6 0.000261525 -0.000201419 0.000402583 18 1 -0.000076058 -0.000595216 -0.000208728 19 1 -0.000333473 0.000442081 -0.000069925 20 1 0.000013377 0.000025419 -0.000064829 21 6 0.000564413 0.001848854 0.000126832 22 1 0.001211246 -0.000473547 0.000511356 23 1 -0.001308155 -0.001220238 -0.001918717 24 1 -0.000757069 0.000208817 0.001191122 25 6 0.000183770 -0.000009175 0.000139223 26 1 -0.000021802 0.000005342 0.000028835 27 1 0.000019695 0.000015045 -0.000015603 28 6 0.000063716 0.000130198 0.000282359 29 1 -0.000028491 -0.000015208 -0.000001721 30 1 -0.000002443 0.000015575 0.000012781 31 6 0.000607918 -0.000668613 -0.000204953 32 1 -0.000022328 0.000023587 -0.000007514 33 6 0.000271065 -0.000279978 0.000001156 34 6 0.000363712 -0.000303920 -0.000344918 35 1 -0.000075190 0.000000702 0.000012468 36 1 -0.000002942 0.000021234 0.000008062 37 1 -0.000000672 -0.000005539 -0.000035467 38 6 0.000503851 -0.000599828 0.000138295 39 1 -0.000013015 0.000015925 0.000004923 40 7 -0.000255453 0.000690320 0.000172215 41 1 -0.000129677 -0.000272236 -0.000158541 42 1 0.000043171 0.000036291 -0.000116196 43 1 0.000257486 -0.000138929 0.000540564 44 1 -0.000230758 0.000107324 -0.000183965 45 1 -0.000011345 0.000014707 -0.000004632 46 6 0.000557312 -0.000309120 0.000195602 47 1 -0.000020580 0.000005701 -0.000004824 48 1 -0.000019946 0.000002436 -0.000006434 49 6 0.000251299 -0.000104213 0.000066845 50 6 0.000019972 0.000098008 -0.000006277 51 1 0.000014933 -0.000009239 0.000000290 52 1 -0.000012405 -0.000017924 -0.000002129 53 1 -0.000001082 0.000001660 -0.000006328 54 6 0.000236177 -0.000148313 0.000048993 55 1 -0.000009817 0.000001299 -0.000009590 56 6 0.000021821 -0.000031499 -0.000143117 57 1 -0.000003807 0.000006998 -0.000000265 58 1 0.000000495 0.000005386 0.000010446 59 17 0.000231376 0.000601475 0.000002378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918717 RMS 0.000394636 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 = 0.18362 NET REACTION COORDINATE UP TO THIS POINT = 15.93996 # 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 3.721803 -0.433965 0.853556 2 6 0 2.298849 0.374306 0.504530 3 6 0 2.489160 0.710507 -0.891610 4 6 0 2.404411 -0.383170 -1.858519 5 6 0 3.725432 -1.201652 -1.587995 6 6 0 3.820550 -1.604820 -0.130875 7 1 0 1.571554 -0.440154 0.581291 8 1 0 1.554761 -1.040179 -1.660622 9 1 0 2.387206 -0.037300 -2.893077 10 1 0 3.687369 -2.074357 -2.244188 11 1 0 4.590703 -0.609848 -1.899829 12 1 0 3.030953 -2.330561 0.099971 13 6 0 3.573513 -0.977770 2.277060 14 1 0 2.635487 -1.520904 2.417130 15 1 0 4.394855 -1.679263 2.454366 16 1 0 3.646971 -0.199222 3.037100 17 6 0 4.940029 0.486450 0.790860 18 1 0 4.806440 1.367252 1.420521 19 1 0 5.807625 -0.053945 1.175050 20 1 0 5.190864 0.818677 -0.218844 21 6 0 2.989542 2.012480 -1.355629 22 1 0 2.101743 2.565430 -1.690616 23 1 0 3.464485 2.609769 -0.583373 24 1 0 3.633058 1.909715 -2.230271 25 6 0 1.933164 1.485948 1.487912 26 1 0 2.178068 1.144323 2.494533 27 1 0 2.533872 2.383924 1.321402 28 6 0 0.428262 1.833108 1.473088 29 1 0 -0.146164 0.911904 1.601810 30 1 0 0.238417 2.433317 2.371504 31 6 0 -0.954231 2.162130 -0.618767 32 1 0 -1.254602 2.861918 -1.399841 33 6 0 -0.061163 2.617039 0.281325 34 6 0 0.423605 4.042381 0.209402 35 1 0 1.515904 4.125415 0.242443 36 1 0 0.075553 4.544628 -0.695393 37 1 0 0.051265 4.611875 1.068503 38 6 0 -1.676050 0.850052 -0.669437 39 1 0 -1.313141 0.150882 0.090199 40 7 0 6.703160 -3.532478 -0.407505 41 1 0 6.379701 -4.413942 -0.792684 42 1 0 7.422725 -3.189634 -1.035297 43 1 0 7.167886 -3.755825 0.466840 44 1 0 4.778419 -2.122893 0.017402 45 1 0 -1.488017 0.381285 -1.644001 46 6 0 -3.200914 1.026081 -0.493795 47 1 0 -3.392554 1.482662 0.481608 48 1 0 -3.560573 1.734524 -1.251464 49 6 0 -3.968505 -0.268223 -0.616226 50 6 0 -3.989810 -0.888809 -1.985313 51 1 0 -3.011176 -1.297781 -2.261748 52 1 0 -4.719561 -1.692796 -2.077610 53 1 0 -4.240415 -0.132304 -2.736420 54 6 0 -4.582147 -0.782393 0.462101 55 1 0 -4.541279 -0.223732 1.395049 56 6 0 -5.337985 -2.061750 0.530195 57 1 0 -5.041334 -2.644592 1.403115 58 1 0 -5.218448 -2.680169 -0.356797 59 17 0 -7.117214 -1.785538 0.724182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3342788 0.0864139 0.0777604 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1972.7524614019 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000098 -0.000033 -0.000007 Rot= 1.000000 0.000006 0.000007 -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) = -1298.96779709 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11524270D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84651746D-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 0.000075064 0.000051056 0.000263341 2 6 -0.000104111 0.000484022 -0.000678423 3 6 -0.000268447 0.000038626 0.000579170 4 6 -0.000655126 0.000389503 0.000193900 5 6 -0.000463640 0.000433544 -0.000239241 6 6 -0.000760034 0.000303917 -0.000444642 7 1 -0.000302605 -0.000129252 0.000000768 8 1 -0.000013814 -0.000044702 0.000047529 9 1 0.000045832 0.000068333 -0.000160039 10 1 0.000007583 -0.000007346 -0.000005191 11 1 -0.000043008 -0.000032388 0.000017693 12 1 0.000113961 -0.000058734 -0.000043594 13 6 0.000135010 -0.000741134 -0.000328213 14 1 0.000018553 -0.000142958 -0.000093181 15 1 -0.000366359 0.000262654 0.000068181 16 1 0.000113271 0.000143850 0.000067475 17 6 -0.000959463 -0.000618053 -0.000668236 18 1 0.000023933 0.001342079 0.000531958 19 1 0.000480731 -0.000584997 0.000164565 20 1 -0.000053554 0.000060867 0.000183988 21 6 -0.000727452 -0.001079316 0.000250505 22 1 -0.001495577 0.000819994 -0.000657010 23 1 0.000929132 0.000752021 0.001417831 24 1 0.000933541 -0.000239266 -0.001094741 25 6 0.000064518 0.000054155 0.000166272 26 1 -0.000022438 -0.000008977 -0.000018411 27 1 0.000023533 0.000014611 -0.000002049 28 6 0.000208315 0.000118690 0.000272497 29 1 -0.000024133 -0.000034918 -0.000019584 30 1 -0.000011572 0.000012899 0.000015071 31 6 0.000552755 -0.000730081 -0.000252228 32 1 -0.000057270 0.000063674 -0.000028802 33 6 0.000423630 -0.000256526 0.000039958 34 6 0.000336502 -0.000253856 -0.000414584 35 1 -0.000126636 0.000003430 0.000006772 36 1 0.000005839 0.000013705 0.000049984 37 1 0.000004165 -0.000011923 -0.000034014 38 6 0.000498021 -0.000598216 0.000167474 39 1 -0.000016002 0.000026259 0.000001742 40 7 0.000021639 0.000099683 0.000604607 41 1 0.000098764 0.000240033 0.000112710 42 1 -0.000068769 -0.000075519 0.000094559 43 1 -0.000142437 0.000056948 -0.000387136 44 1 0.000338132 -0.000307263 0.000124145 45 1 -0.000020916 0.000029811 -0.000007013 46 6 0.000545791 -0.000313200 0.000176066 47 1 -0.000030543 0.000004700 -0.000013721 48 1 -0.000024492 -0.000004497 0.000004150 49 6 0.000257059 -0.000115854 0.000062125 50 6 0.000013543 0.000040146 -0.000072250 51 1 -0.000063979 0.000030935 0.000017450 52 1 0.000066596 0.000063870 0.000010237 53 1 0.000015871 -0.000060973 0.000034224 54 6 0.000234851 -0.000157099 0.000056632 55 1 -0.000017428 -0.000007211 -0.000020837 56 6 0.000022636 -0.000040238 -0.000136677 57 1 -0.000006233 0.000012637 -0.000005626 58 1 0.000000320 0.000007648 0.000015719 59 17 0.000236942 0.000610198 0.000006147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495577 RMS 0.000365715 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 = 0.18124 NET REACTION COORDINATE UP TO THIS POINT = 16.12120 # 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 3.718506 -0.433637 0.853383 2 6 0 2.295892 0.376891 0.503654 3 6 0 2.486553 0.712862 -0.890672 4 6 0 2.398139 -0.380225 -1.857709 5 6 0 3.720534 -1.197450 -1.590415 6 6 0 3.817978 -1.602959 -0.134168 7 1 0 1.565477 -0.435980 0.580222 8 1 0 1.550270 -1.038033 -1.656129 9 1 0 2.377169 -0.034774 -2.892129 10 1 0 3.682484 -2.069121 -2.248148 11 1 0 4.584646 -0.604163 -1.902548 12 1 0 3.029764 -2.330478 0.095606 13 6 0 3.571157 -0.983502 2.274698 14 1 0 2.633272 -1.526589 2.410085 15 1 0 4.389922 -1.685810 2.452476 16 1 0 3.644573 -0.207071 3.036969 17 6 0 4.935752 0.486698 0.792303 18 1 0 4.808097 1.371432 1.423868 19 1 0 5.803414 -0.059617 1.173343 20 1 0 5.185759 0.821423 -0.216316 21 6 0 2.987180 2.014879 -1.355204 22 1 0 2.094090 2.574519 -1.681257 23 1 0 3.471877 2.607414 -0.580079 24 1 0 3.626334 1.912702 -2.236665 25 6 0 1.933845 1.487023 1.489558 26 1 0 2.179104 1.143400 2.495417 27 1 0 2.535423 2.384662 1.323802 28 6 0 0.429661 1.835162 1.475853 29 1 0 -0.145671 0.914939 1.607950 30 1 0 0.240603 2.439164 2.371909 31 6 0 -0.947835 2.155472 -0.620815 32 1 0 -1.246385 2.852355 -1.405387 33 6 0 -0.057861 2.614412 0.280517 34 6 0 0.425800 4.039904 0.204940 35 1 0 1.517525 4.124621 0.246777 36 1 0 0.084280 4.537381 -0.705063 37 1 0 0.045402 4.613316 1.057991 38 6 0 -1.670662 0.843865 -0.667622 39 1 0 -1.308522 0.146524 0.094022 40 7 0 6.702170 -3.529475 -0.403476 41 1 0 6.378701 -4.411177 -0.787238 42 1 0 7.420427 -3.186755 -1.032626 43 1 0 7.168214 -3.751702 0.469743 44 1 0 4.776649 -2.122338 0.013557 45 1 0 -1.483703 0.372209 -1.640971 46 6 0 -3.195218 1.022805 -0.491920 47 1 0 -3.386092 1.479256 0.483665 48 1 0 -3.553433 1.732410 -1.249160 49 6 0 -3.965555 -0.269661 -0.615450 50 6 0 -3.989239 -0.888276 -1.985418 51 1 0 -3.012799 -1.301899 -2.261895 52 1 0 -4.722850 -1.688236 -2.079032 53 1 0 -4.235592 -0.129839 -2.735669 54 6 0 -4.579516 -0.784114 0.462537 55 1 0 -4.537139 -0.226916 1.396250 56 6 0 -5.337662 -2.062173 0.529018 57 1 0 -5.041639 -2.646864 1.400894 58 1 0 -5.219607 -2.679441 -0.358955 59 17 0 -7.116259 -1.783118 0.724286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3346294 0.0864888 0.0778391 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1973.3894846758 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000101 -0.000052 -0.000014 Rot= 1.000000 -0.000011 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) = -1298.96789870 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 0.11302426D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84893631D-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 -0.000078593 -0.000458233 -0.000086990 2 6 -0.000165201 -0.000490037 0.000841069 3 6 -0.000738297 0.000609447 -0.000690924 4 6 -0.000452400 0.000282858 0.000387926 5 6 -0.000295571 0.000338977 -0.000366876 6 6 -0.000195237 0.000122719 -0.000215897 7 1 0.000207071 0.000150304 -0.000030070 8 1 -0.000159952 -0.000077601 -0.000015147 9 1 0.000082931 0.000120036 -0.000246687 10 1 0.000024475 0.000023713 0.000032618 11 1 -0.000001137 -0.000025291 0.000002334 12 1 -0.000020831 0.000052478 0.000037872 13 6 -0.000597617 0.000360731 -0.000456673 14 1 -0.000445390 -0.000270577 0.000223552 15 1 0.000424427 -0.000170728 -0.000179650 16 1 -0.000075241 0.000073757 0.000152489 17 6 0.000343057 0.000481619 0.000845658 18 1 -0.000021243 -0.000915322 -0.000423761 19 1 -0.000304824 0.000381969 -0.000181953 20 1 0.000083412 -0.000054339 -0.000195518 21 6 -0.000788559 0.001145610 -0.000055279 22 1 0.001211185 -0.000767758 0.000292378 23 1 -0.000228440 -0.000314982 -0.000557417 24 1 -0.000303928 0.000066952 0.000448294 25 6 0.000081066 0.000150193 0.000217480 26 1 0.000033471 -0.000023569 -0.000026619 27 1 -0.000028396 -0.000032016 0.000000264 28 6 0.000058700 0.000231431 0.000215107 29 1 0.000007179 -0.000013603 -0.000011209 30 1 0.000005494 -0.000015536 0.000005535 31 6 0.000574789 -0.000567140 -0.000160561 32 1 -0.000006721 0.000004264 0.000022383 33 6 0.000171846 -0.000224235 -0.000087349 34 6 0.000210323 -0.000167350 -0.000409721 35 1 -0.000055896 0.000017138 0.000007365 36 1 0.000016576 -0.000010846 0.000066806 37 1 0.000037414 -0.000046709 -0.000055866 38 6 0.000475115 -0.000559781 0.000171245 39 1 -0.000006379 0.000006903 -0.000000885 40 7 -0.000164542 0.000376080 0.000329788 41 1 -0.000006479 0.000002596 -0.000010713 42 1 -0.000009862 -0.000023509 0.000014695 43 1 0.000082636 -0.000036351 0.000092205 44 1 -0.000206440 0.000219371 -0.000064293 45 1 -0.000010886 0.000016916 0.000001661 46 6 0.000509672 -0.000314193 0.000157420 47 1 -0.000012574 0.000010530 0.000006108 48 1 -0.000015505 0.000006219 -0.000008216 49 6 0.000248718 -0.000127305 0.000048942 50 6 0.000055038 0.000082901 0.000039690 51 1 0.000064070 -0.000015680 -0.000009073 52 1 -0.000055731 -0.000071784 0.000000608 53 1 -0.000019979 0.000044727 -0.000038040 54 6 0.000223602 -0.000169757 0.000030446 55 1 -0.000004617 0.000003175 0.000000271 56 6 0.000019104 -0.000041393 -0.000123434 57 1 -0.000000341 0.000003664 0.000002075 58 1 0.000002742 0.000002858 0.000007025 59 17 0.000222698 0.000615490 0.000007507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211185 RMS 0.000294675 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 = 0.18233 NET REACTION COORDINATE UP TO THIS POINT = 16.30353 # 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 3.716462 -0.435090 0.852248 2 6 0 2.294883 0.377040 0.506114 3 6 0 2.479577 0.716627 -0.890888 4 6 0 2.391367 -0.375772 -1.858262 5 6 0 3.715152 -1.192551 -1.592634 6 6 0 3.813891 -1.601207 -0.137357 7 1 0 1.564264 -0.434961 0.582412 8 1 0 1.542817 -1.034298 -1.658754 9 1 0 2.372499 -0.028280 -2.893352 10 1 0 3.677495 -2.062554 -2.252322 11 1 0 4.578303 -0.597711 -1.903898 12 1 0 3.026126 -2.329259 0.091778 13 6 0 3.567369 -0.985463 2.272827 14 1 0 2.629046 -1.529599 2.410448 15 1 0 4.389361 -1.687857 2.446061 16 1 0 3.641130 -0.210542 3.037694 17 6 0 4.935297 0.484699 0.793422 18 1 0 4.806317 1.365507 1.427045 19 1 0 5.802793 -0.061384 1.172078 20 1 0 5.184990 0.821286 -0.215049 21 6 0 2.983588 2.017450 -1.354286 22 1 0 2.097822 2.576003 -1.684056 23 1 0 3.470511 2.609750 -0.581478 24 1 0 3.622257 1.911691 -2.234719 25 6 0 1.934696 1.487565 1.492365 26 1 0 2.180724 1.143939 2.497955 27 1 0 2.536793 2.384522 1.325602 28 6 0 0.430872 1.837017 1.478417 29 1 0 -0.145120 0.917602 1.613374 30 1 0 0.242347 2.444266 2.372378 31 6 0 -0.941332 2.148685 -0.622750 32 1 0 -1.238147 2.842557 -1.410638 33 6 0 -0.054734 2.611822 0.279646 34 6 0 0.427966 4.037413 0.200321 35 1 0 1.519191 4.123614 0.247234 36 1 0 0.090015 4.531205 -0.712953 37 1 0 0.042893 4.613647 1.049232 38 6 0 -1.664894 0.837406 -0.665824 39 1 0 -1.303402 0.141677 0.097564 40 7 0 6.701047 -3.526091 -0.399284 41 1 0 6.376572 -4.406642 -0.783640 42 1 0 7.419054 -3.183364 -1.028589 43 1 0 7.168008 -3.749819 0.472592 44 1 0 4.772854 -2.119442 0.008734 45 1 0 -1.478992 0.363174 -1.638103 46 6 0 -3.189177 1.019196 -0.490131 47 1 0 -3.379272 1.475628 0.485632 48 1 0 -3.545889 1.729992 -1.247021 49 6 0 -3.962307 -0.271439 -0.614768 50 6 0 -3.988423 -0.888042 -1.985617 51 1 0 -3.013538 -1.304620 -2.263042 52 1 0 -4.724774 -1.685355 -2.080111 53 1 0 -4.232494 -0.127777 -2.734721 54 6 0 -4.576688 -0.786061 0.462873 55 1 0 -4.532725 -0.230193 1.397326 56 6 0 -5.337346 -2.062701 0.527881 57 1 0 -5.042103 -2.649089 1.398892 58 1 0 -5.220758 -2.679045 -0.360921 59 17 0 -7.115298 -1.780376 0.724221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3350108 0.0865619 0.0779231 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1974.0208093187 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.72D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000021 -0.000050 -0.000075 Rot= 1.000000 0.000000 -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) = -1298.96799601 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 0.11441394D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85001956D-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 -0.000577791 0.000665259 0.000212865 2 6 -0.000038973 0.000357476 -0.000834699 3 6 0.000014332 -0.000197530 0.001243309 4 6 -0.000725059 0.000414976 -0.000592309 5 6 -0.000582221 0.000446838 -0.000150419 6 6 -0.000261392 -0.000030100 -0.000403825 7 1 -0.000076503 -0.000056916 0.000063062 8 1 0.000205531 0.000122931 -0.000046178 9 1 -0.000093339 -0.000222373 0.000469183 10 1 -0.000009316 -0.000063553 -0.000029059 11 1 0.000059344 0.000045786 -0.000028056 12 1 -0.000029295 -0.000027178 0.000019757 13 6 0.000270704 -0.000722289 0.000162744 14 1 0.000277258 0.000001491 -0.000163696 15 1 -0.000612626 0.000382062 0.000145921 16 1 0.000077566 -0.000214035 -0.000336517 17 6 -0.000468495 -0.000193842 -0.000234486 18 1 -0.000001558 0.000152277 0.000094432 19 1 0.000137801 -0.000110042 0.000112763 20 1 -0.000030079 0.000016032 0.000061556 21 6 0.001141550 -0.000449200 0.000316637 22 1 -0.001462414 0.001058054 -0.000498020 23 1 -0.000164945 -0.000176242 -0.000044322 24 1 0.000233120 -0.000045534 0.000033266 25 6 0.000078277 -0.000068917 0.000136295 26 1 -0.000027412 0.000009506 0.000048427 27 1 0.000038589 0.000029461 -0.000004425 28 6 0.000084134 0.000142030 0.000264133 29 1 0.000001879 0.000008154 0.000001779 30 1 -0.000005029 -0.000009888 -0.000020677 31 6 0.000421495 -0.000594181 -0.000246905 32 1 0.000004360 -0.000000788 -0.000002610 33 6 0.000358165 -0.000150499 0.000022138 34 6 0.000121345 -0.000181618 -0.000398393 35 1 0.000031579 0.000000859 -0.000002549 36 1 0.000011381 -0.000016417 0.000013043 37 1 0.000008310 -0.000017315 0.000005117 38 6 0.000437531 -0.000514286 0.000154225 39 1 -0.000002216 0.000005651 -0.000000025 40 7 -0.000162492 0.000745912 0.000209750 41 1 -0.000148258 -0.000341583 -0.000169431 42 1 0.000011574 0.000021957 -0.000068969 43 1 0.000191021 -0.000099149 0.000444237 44 1 0.000039111 -0.000111347 -0.000085301 45 1 -0.000002365 0.000006020 0.000010516 46 6 0.000462879 -0.000295399 0.000130371 47 1 -0.000000717 -0.000004019 0.000003736 48 1 0.000001753 -0.000007900 0.000004711 49 6 0.000249987 -0.000141985 0.000039040 50 6 0.000057051 0.000073167 0.000050611 51 1 0.000082736 -0.000021499 -0.000012089 52 1 -0.000061335 -0.000082244 0.000002303 53 1 -0.000023677 0.000057843 -0.000046178 54 6 0.000217540 -0.000165503 0.000036149 55 1 0.000001013 -0.000010047 -0.000006304 56 6 0.000017267 -0.000039820 -0.000090269 57 1 -0.000005095 0.000002213 -0.000003510 58 1 -0.000001201 0.000004714 0.000002504 59 17 0.000227621 0.000612567 0.000004641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462414 RMS 0.000301352 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 = 0.18415 NET REACTION COORDINATE UP TO THIS POINT = 16.48768 # 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 3.712815 -0.434431 0.851257 2 6 0 2.292866 0.378641 0.506068 3 6 0 2.478557 0.718322 -0.888427 4 6 0 2.385018 -0.372114 -1.858203 5 6 0 3.709530 -1.188120 -1.595887 6 6 0 3.810036 -1.599405 -0.141207 7 1 0 1.560839 -0.432189 0.583205 8 1 0 1.537740 -1.030872 -1.656671 9 1 0 2.361357 -0.023795 -2.891454 10 1 0 3.672031 -2.057015 -2.257285 11 1 0 4.571901 -0.591682 -1.907007 12 1 0 3.021689 -2.327250 0.087476 13 6 0 3.564583 -0.990171 2.270150 14 1 0 2.628266 -1.537630 2.403601 15 1 0 4.384562 -1.688399 2.447542 16 1 0 3.633809 -0.216504 3.034229 17 6 0 4.932530 0.484019 0.794476 18 1 0 4.803748 1.362452 1.430948 19 1 0 5.799756 -0.063599 1.172848 20 1 0 5.182955 0.823250 -0.212923 21 6 0 2.982622 2.019578 -1.353681 22 1 0 2.090552 2.584955 -1.677127 23 1 0 3.468082 2.608743 -0.579525 24 1 0 3.621331 1.916161 -2.232620 25 6 0 1.935260 1.488048 1.494439 26 1 0 2.180990 1.143263 2.499854 27 1 0 2.538399 2.384608 1.328468 28 6 0 0.431986 1.839403 1.481237 29 1 0 -0.145345 0.921573 1.620412 30 1 0 0.244992 2.450895 2.372530 31 6 0 -0.935097 2.141981 -0.624748 32 1 0 -1.229054 2.831997 -1.417037 33 6 0 -0.051699 2.609542 0.278857 34 6 0 0.429841 4.035240 0.195340 35 1 0 1.520698 4.123013 0.246831 36 1 0 0.095307 4.524534 -0.721633 37 1 0 0.040126 4.614695 1.039858 38 6 0 -1.659292 0.830987 -0.663629 39 1 0 -1.298469 0.137433 0.102112 40 7 0 6.699380 -3.522417 -0.395352 41 1 0 6.376116 -4.407087 -0.774842 42 1 0 7.416237 -3.181619 -1.027347 43 1 0 7.166839 -3.739825 0.479855 44 1 0 4.768615 -2.118797 0.001134 45 1 0 -1.473773 0.353239 -1.634208 46 6 0 -3.183302 1.015490 -0.488289 47 1 0 -3.372362 1.471665 0.487801 48 1 0 -3.538141 1.727498 -1.244836 49 6 0 -3.959199 -0.273294 -0.614042 50 6 0 -3.987719 -0.887753 -1.985787 51 1 0 -3.014224 -1.306960 -2.264398 52 1 0 -4.726624 -1.682680 -2.081176 53 1 0 -4.229811 -0.125493 -2.733601 54 6 0 -4.573895 -0.788116 0.463318 55 1 0 -4.527723 -0.233945 1.398688 56 6 0 -5.337181 -2.063254 0.526838 57 1 0 -5.042741 -2.651642 1.396769 58 1 0 -5.222258 -2.678463 -0.362980 59 17 0 -7.114451 -1.777736 0.724342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3353997 0.0866376 0.0780049 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1974.7360645103 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000162 -0.000016 0.000031 Rot= 1.000000 -0.000002 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) = -1298.96806992 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 0.11210171D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85256623D-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 0.000207044 -0.000617676 -0.000132358 2 6 -0.000009210 -0.000027258 0.000882699 3 6 -0.000940915 0.000669497 -0.001276604 4 6 -0.000394215 0.000352294 0.000613913 5 6 -0.000461029 0.000360287 -0.000295812 6 6 -0.000562884 0.000196002 -0.000554882 7 1 0.000005806 -0.000031941 -0.000095342 8 1 -0.000041931 -0.000023422 0.000092092 9 1 0.000096277 0.000142416 -0.000331982 10 1 0.000027730 -0.000013827 0.000024869 11 1 0.000017795 -0.000075882 0.000015820 12 1 0.000079950 0.000005168 -0.000044195 13 6 -0.001481067 0.000469876 -0.000787072 14 1 -0.000173197 -0.000016977 -0.000006446 15 1 0.001288538 -0.000973065 -0.000067664 16 1 -0.000040892 0.000532813 0.000643729 17 6 -0.000225113 -0.000363661 0.000005572 18 1 0.000036386 0.000408182 0.000123131 19 1 -0.000114251 -0.000013974 -0.000077647 20 1 -0.000041295 0.000017904 0.000078691 21 6 -0.002861554 0.001037669 0.000504092 22 1 0.001982549 -0.001482757 0.000297774 23 1 0.000578182 0.000442035 0.000545513 24 1 0.000320029 -0.000096767 -0.000802371 25 6 0.000066080 0.000158328 0.000248790 26 1 0.000001126 -0.000018871 -0.000080521 27 1 -0.000016015 -0.000025953 -0.000000299 28 6 0.000118679 0.000263295 0.000155796 29 1 -0.000015894 -0.000055307 -0.000022017 30 1 0.000014969 -0.000014116 0.000025114 31 6 0.000619520 -0.000519576 -0.000059851 32 1 -0.000033826 0.000044163 0.000012963 33 6 0.000065067 -0.000226480 -0.000163671 34 6 0.000115886 -0.000202325 -0.000453374 35 1 0.000055530 0.000015157 0.000029702 36 1 0.000007675 0.000006205 0.000021012 37 1 0.000005185 0.000002894 0.000023744 38 6 0.000475807 -0.000550788 0.000201105 39 1 -0.000020679 0.000029561 -0.000007111 40 7 0.000010533 -0.000416375 0.000900318 41 1 0.000301194 0.000666521 0.000329388 42 1 -0.000029021 -0.000105129 0.000154898 43 1 -0.000395499 0.000181247 -0.000979265 44 1 0.000195279 -0.000103784 0.000221122 45 1 -0.000017225 0.000020059 -0.000018834 46 6 0.000495554 -0.000323327 0.000154540 47 1 -0.000028825 0.000012854 -0.000015990 48 1 -0.000034427 0.000014396 -0.000001874 49 6 0.000252197 -0.000156247 0.000048917 50 6 0.000039604 0.000056434 -0.000004857 51 1 0.000047371 -0.000002648 0.000006752 52 1 -0.000031270 -0.000051688 0.000000963 53 1 -0.000017856 0.000015348 -0.000024071 54 6 0.000238298 -0.000183276 0.000046462 55 1 -0.000017557 -0.000001120 -0.000021646 56 6 0.000018546 -0.000067175 -0.000106367 57 1 0.000000563 0.000009100 -0.000000328 58 1 0.000002552 0.000006765 0.000010674 59 17 0.000218148 0.000624925 0.000012298 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861554 RMS 0.000450547 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 = 0.18490 NET REACTION COORDINATE UP TO THIS POINT = 16.67259 # 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 3.709791 -0.435263 0.850134 2 6 0 2.291952 0.379774 0.507630 3 6 0 2.472224 0.722430 -0.889228 4 6 0 2.378969 -0.368272 -1.857161 5 6 0 3.704721 -1.184012 -1.598613 6 6 0 3.807386 -1.598252 -0.145124 7 1 0 1.557814 -0.430001 0.583215 8 1 0 1.533377 -1.027403 -1.651063 9 1 0 2.351220 -0.021639 -2.890875 10 1 0 3.665351 -2.051812 -2.261624 11 1 0 4.566561 -0.587238 -1.910853 12 1 0 3.019760 -2.327249 0.081979 13 6 0 3.561891 -0.994186 2.267789 14 1 0 2.626250 -1.542932 2.397686 15 1 0 4.386795 -1.697389 2.437706 16 1 0 3.632680 -0.224021 3.038745 17 6 0 4.928815 0.483432 0.795021 18 1 0 4.803836 1.362382 1.434085 19 1 0 5.796034 -0.066963 1.169293 20 1 0 5.177165 0.825567 -0.211492 21 6 0 2.980824 2.022244 -1.350410 22 1 0 2.101005 2.584987 -1.681706 23 1 0 3.474462 2.610234 -0.576294 24 1 0 3.618904 1.913532 -2.233899 25 6 0 1.936097 1.488757 1.496814 26 1 0 2.181103 1.142457 2.501756 27 1 0 2.540578 2.384539 1.331735 28 6 0 0.433243 1.841880 1.483345 29 1 0 -0.145030 0.925205 1.626563 30 1 0 0.247959 2.457151 2.372404 31 6 0 -0.929434 2.136119 -0.626601 32 1 0 -1.220653 2.822491 -1.423037 33 6 0 -0.049210 2.607672 0.277864 34 6 0 0.431900 4.033229 0.190468 35 1 0 1.522606 4.121988 0.248821 36 1 0 0.102991 4.517660 -0.731268 37 1 0 0.036208 4.616492 1.029674 38 6 0 -1.654207 0.825330 -0.661503 39 1 0 -1.294273 0.134266 0.106937 40 7 0 6.698629 -3.519600 -0.390580 41 1 0 6.373993 -4.403336 -0.767984 42 1 0 7.413769 -3.179745 -1.024743 43 1 0 7.168840 -3.736824 0.481155 44 1 0 4.766824 -2.117993 -0.001590 45 1 0 -1.468709 0.343749 -1.630191 46 6 0 -3.178033 1.012220 -0.486780 47 1 0 -3.366306 1.468203 0.489543 48 1 0 -3.531239 1.725370 -1.242985 49 6 0 -3.956395 -0.274953 -0.613507 50 6 0 -3.987101 -0.887518 -1.986071 51 1 0 -3.014768 -1.309358 -2.265396 52 1 0 -4.728616 -1.680181 -2.082419 53 1 0 -4.227054 -0.123311 -2.732795 54 6 0 -4.571211 -0.790032 0.463659 55 1 0 -4.522932 -0.237457 1.399868 56 6 0 -5.336865 -2.063830 0.525814 57 1 0 -5.043083 -2.654160 1.394657 58 1 0 -5.223576 -2.677855 -0.365042 59 17 0 -7.113541 -1.775455 0.724477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3357124 0.0867084 0.0780778 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1975.3108727472 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000065 -0.000139 -0.000087 Rot= 1.000000 0.000002 -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) = -1298.96814377 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 0.11372841D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85251694D-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 -0.000261997 0.000195104 0.000120096 2 6 -0.000540826 -0.000188794 -0.000383901 3 6 0.000108440 0.000093705 0.001322847 4 6 -0.000810721 0.000190261 0.000101644 5 6 -0.000336610 0.000377825 -0.000379751 6 6 -0.000123557 0.000075409 -0.000102049 7 1 0.000175335 0.000201519 0.000071540 8 1 -0.000178268 -0.000186970 -0.000094598 9 1 0.000136004 0.000131562 -0.000382327 10 1 0.000024058 0.000073073 0.000087487 11 1 -0.000068854 -0.000045767 0.000058096 12 1 -0.000001670 0.000014826 0.000055551 13 6 0.001643489 -0.001167161 0.000245387 14 1 -0.000309518 -0.000162378 0.000252084 15 1 -0.001588061 0.001377429 -0.000105762 16 1 -0.000052602 -0.000575370 -0.000713295 17 6 0.000110558 0.000243036 0.000443687 18 1 -0.000074706 -0.000571984 -0.000270291 19 1 0.000004684 0.000129698 -0.000038793 20 1 0.000097892 0.000022145 -0.000201453 21 6 0.003559755 -0.000765427 -0.000312409 22 1 -0.002471538 0.001813695 -0.000575921 23 1 -0.000830524 -0.000650503 -0.000891115 24 1 -0.000419336 0.000057698 0.001336764 25 6 0.000016415 0.000004105 0.000206806 26 1 0.000028840 -0.000004859 0.000036066 27 1 -0.000023041 -0.000011976 -0.000014198 28 6 0.000087826 0.000280276 0.000276938 29 1 -0.000001115 -0.000017562 -0.000049979 30 1 -0.000034705 -0.000021089 0.000005333 31 6 0.000507760 -0.000682870 -0.000269154 32 1 -0.000074754 0.000078459 0.000037297 33 6 0.000404301 -0.000169900 0.000007651 34 6 0.000267331 -0.000139032 -0.000528423 35 1 -0.000155190 -0.000015154 0.000012207 36 1 0.000026096 0.000011368 0.000111241 37 1 0.000009425 -0.000028885 -0.000030371 38 6 0.000499103 -0.000580662 0.000275105 39 1 -0.000025672 0.000037892 -0.000022098 40 7 -0.000260102 0.000596203 0.000102669 41 1 -0.000068827 -0.000179026 -0.000113004 42 1 -0.000007159 -0.000006880 -0.000039169 43 1 0.000216250 -0.000086878 0.000457018 44 1 -0.000320380 0.000243453 -0.000158199 45 1 -0.000041033 0.000067957 -0.000030928 46 6 0.000504313 -0.000330799 0.000152989 47 1 -0.000051490 0.000025840 -0.000021129 48 1 -0.000052772 0.000010648 -0.000009001 49 6 0.000254058 -0.000169002 0.000051105 50 6 0.000016117 0.000013120 -0.000082598 51 1 -0.000051360 0.000032344 0.000017262 52 1 0.000070793 0.000048469 0.000010996 53 1 0.000004384 -0.000069750 0.000026636 54 6 0.000250264 -0.000205306 0.000050168 55 1 -0.000036214 0.000009845 -0.000028455 56 6 0.000009720 -0.000085386 -0.000129249 57 1 0.000003076 0.000021589 -0.000000890 58 1 0.000012105 0.000004225 0.000021836 59 17 0.000224211 0.000636592 0.000024001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559755 RMS 0.000506923 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 = 0.17947 NET REACTION COORDINATE UP TO THIS POINT = 16.85206 # 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 3.708728 -0.436269 0.849638 2 6 0 2.289028 0.381108 0.508388 3 6 0 2.469725 0.724714 -0.886923 4 6 0 2.372075 -0.364528 -1.857336 5 6 0 3.698970 -1.179686 -1.600864 6 6 0 3.803602 -1.596302 -0.148089 7 1 0 1.555479 -0.427643 0.585328 8 1 0 1.524720 -1.023541 -1.653693 9 1 0 2.346479 -0.013457 -2.891516 10 1 0 3.659816 -2.045392 -2.265989 11 1 0 4.558773 -0.580478 -1.912709 12 1 0 3.016628 -2.326085 0.078221 13 6 0 3.560576 -0.999088 2.265306 14 1 0 2.625097 -1.551719 2.394935 15 1 0 4.384398 -1.694152 2.438660 16 1 0 3.624948 -0.229887 3.034892 17 6 0 4.928300 0.482147 0.795948 18 1 0 4.801524 1.357036 1.437603 19 1 0 5.795826 -0.068617 1.167667 20 1 0 5.175343 0.827021 -0.210199 21 6 0 2.981730 2.023267 -1.351461 22 1 0 2.095749 2.594460 -1.679759 23 1 0 3.468413 2.610289 -0.577526 24 1 0 3.622807 1.913643 -2.226006 25 6 0 1.936103 1.489407 1.499369 26 1 0 2.181315 1.141909 2.503994 27 1 0 2.542032 2.384308 1.334811 28 6 0 0.433914 1.844904 1.486173 29 1 0 -0.145706 0.929742 1.633413 30 1 0 0.250106 2.464571 2.372566 31 6 0 -0.923944 2.130176 -0.628288 32 1 0 -1.212398 2.812707 -1.429061 33 6 0 -0.046561 2.605932 0.277059 34 6 0 0.433779 4.031425 0.185282 35 1 0 1.523895 4.121615 0.256547 36 1 0 0.115813 4.508610 -0.744408 37 1 0 0.026733 4.620457 1.015316 38 6 0 -1.649427 0.819689 -0.658826 39 1 0 -1.290284 0.131346 0.112528 40 7 0 6.697501 -3.515971 -0.386728 41 1 0 6.369526 -4.397614 -0.764280 42 1 0 7.411685 -3.176545 -1.021936 43 1 0 7.169908 -3.735543 0.482966 44 1 0 4.762716 -2.114527 -0.007572 45 1 0 -1.463792 0.333970 -1.625461 46 6 0 -3.173139 1.009017 -0.485151 47 1 0 -3.360862 1.464970 0.491245 48 1 0 -3.524314 1.723118 -1.241305 49 6 0 -3.953936 -0.276555 -0.612938 50 6 0 -3.986650 -0.887194 -1.986326 51 1 0 -3.015658 -1.311653 -2.266266 52 1 0 -4.730436 -1.677472 -2.083639 53 1 0 -4.224250 -0.121427 -2.732088 54 6 0 -4.568886 -0.792031 0.463966 55 1 0 -4.518464 -0.241204 1.401055 56 6 0 -5.336869 -2.064521 0.524597 57 1 0 -5.043618 -2.656938 1.392187 58 1 0 -5.225147 -2.677211 -0.367382 59 17 0 -7.112971 -1.773345 0.724526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3360333 0.0867653 0.0781431 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1975.8205039662 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000132 0.000033 -0.000041 Rot= 1.000000 -0.000006 0.000004 -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) = -1298.96822722 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 0.11380962D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85654805D-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 -0.000640949 0.000030534 -0.000267504 2 6 0.000359601 0.000311951 0.000474409 3 6 -0.000560963 0.000173358 -0.000376600 4 6 -0.000625711 0.000706784 -0.000476669 5 6 -0.000815182 0.000524279 -0.000268213 6 6 -0.000545316 0.000217260 -0.000673833 7 1 -0.000214301 -0.000292367 -0.000036954 8 1 0.000345165 0.000186623 -0.000105317 9 1 -0.000025955 -0.000380775 0.000733436 10 1 0.000107118 -0.000193703 0.000003803 11 1 0.000226890 -0.000011977 -0.000003390 12 1 -0.000008663 -0.000007231 0.000123096 13 6 -0.002061326 0.000125656 -0.000418350 14 1 0.000684850 0.000353834 -0.000160252 15 1 0.001045530 -0.000995434 0.000096529 16 1 0.000034209 0.000430127 0.000353593 17 6 -0.000413013 -0.000391264 -0.000191082 18 1 0.000049808 0.000346734 0.000182795 19 1 0.000172695 -0.000072058 0.000077550 20 1 0.000054417 0.000057036 0.000006479 21 6 -0.003604638 0.001023475 0.000971346 22 1 0.001867413 -0.001466226 0.000195654 23 1 0.000772775 0.000633411 0.001000342 24 1 0.000918579 -0.000132884 -0.001730877 25 6 0.000109174 0.000005822 0.000253473 26 1 -0.000039185 0.000008246 -0.000033078 27 1 -0.000023423 0.000005213 -0.000049506 28 6 0.000070091 0.000351889 0.000317747 29 1 -0.000019126 -0.000013270 -0.000050666 30 1 -0.000014959 -0.000082557 -0.000014600 31 6 0.000666714 -0.000637119 -0.000154341 32 1 -0.000087057 0.000099622 0.000075943 33 6 0.000181904 -0.000243797 -0.000153263 34 6 0.000409026 -0.000024353 -0.000633219 35 1 -0.000365797 0.000021132 0.000028455 36 1 0.000038782 -0.000004993 0.000303594 37 1 0.000098509 -0.000121604 -0.000160447 38 6 0.000549507 -0.000645238 0.000330464 39 1 -0.000065208 0.000059486 -0.000052898 40 7 -0.000177961 0.001139074 0.000278387 41 1 -0.000223107 -0.000693697 -0.000360252 42 1 0.000039224 0.000016151 -0.000195069 43 1 0.000231992 -0.000132731 0.000666670 44 1 0.000408306 -0.000335324 0.000043567 45 1 -0.000063589 0.000120630 -0.000023456 46 6 0.000564120 -0.000378892 0.000157258 47 1 -0.000085003 0.000050057 -0.000010593 48 1 -0.000091598 0.000028806 -0.000025523 49 6 0.000263017 -0.000169021 0.000049062 50 6 0.000060703 0.000021610 -0.000056681 51 1 -0.000030449 0.000027309 0.000017611 52 1 0.000020175 0.000003393 0.000007767 53 1 -0.000016370 -0.000034450 0.000004216 54 6 0.000266131 -0.000234131 0.000031938 55 1 -0.000060076 0.000034320 -0.000017663 56 6 0.000010595 -0.000091915 -0.000162009 57 1 -0.000004240 0.000031539 0.000013897 58 1 0.000009370 0.000002226 0.000027645 59 17 0.000246774 0.000639424 0.000035582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604638 RMS 0.000516362 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 = 0.17780 NET REACTION COORDINATE UP TO THIS POINT = 17.02986 # 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 3.704327 -0.435812 0.847403 2 6 0 2.289212 0.380741 0.511234 3 6 0 2.466311 0.726832 -0.885177 4 6 0 2.367094 -0.360124 -1.857661 5 6 0 3.694193 -1.175889 -1.604112 6 6 0 3.800125 -1.595301 -0.152246 7 1 0 1.552429 -0.426866 0.586991 8 1 0 1.520972 -1.019797 -1.654287 9 1 0 2.338577 -0.008830 -2.889986 10 1 0 3.655106 -2.041002 -2.270397 11 1 0 4.554826 -0.576658 -1.915052 12 1 0 3.013007 -2.324924 0.074501 13 6 0 3.555694 -1.000496 2.262610 14 1 0 2.624433 -1.556870 2.389587 15 1 0 4.383198 -1.696224 2.433563 16 1 0 3.618243 -0.232594 3.034118 17 6 0 4.927050 0.480328 0.796185 18 1 0 4.804364 1.353796 1.441959 19 1 0 5.794462 -0.074226 1.164350 20 1 0 5.174909 0.829668 -0.208615 21 6 0 2.979407 2.025743 -1.347252 22 1 0 2.101639 2.593563 -1.682218 23 1 0 3.472486 2.611670 -0.572083 24 1 0 3.621333 1.913968 -2.227854 25 6 0 1.936871 1.489476 1.502199 26 1 0 2.181032 1.142277 2.507113 27 1 0 2.543372 2.383850 1.337266 28 6 0 0.435090 1.847384 1.488247 29 1 0 -0.146627 0.934143 1.638884 30 1 0 0.252358 2.470856 2.372204 31 6 0 -0.918377 2.124365 -0.629800 32 1 0 -1.206578 2.804562 -1.432812 33 6 0 -0.043351 2.604015 0.275742 34 6 0 0.435423 4.029850 0.180113 35 1 0 1.524068 4.123159 0.264544 36 1 0 0.127262 4.500977 -0.755861 37 1 0 0.016598 4.623383 1.001193 38 6 0 -1.644704 0.814317 -0.656397 39 1 0 -1.286571 0.127935 0.117015 40 7 0 6.695618 -3.512875 -0.383818 41 1 0 6.370800 -4.403880 -0.750336 42 1 0 7.407602 -3.178700 -1.025303 43 1 0 7.168767 -3.718149 0.492904 44 1 0 4.760146 -2.115643 -0.015263 45 1 0 -1.459873 0.326244 -1.621945 46 6 0 -3.168347 1.005813 -0.483890 47 1 0 -3.357003 1.462549 0.491924 48 1 0 -3.518182 1.720054 -1.240578 49 6 0 -3.950966 -0.278505 -0.612400 50 6 0 -3.985686 -0.887386 -1.986508 51 1 0 -3.015448 -1.310986 -2.268732 52 1 0 -4.728952 -1.677521 -2.083503 53 1 0 -4.224878 -0.121297 -2.730856 54 6 0 -4.566372 -0.794132 0.464147 55 1 0 -4.515714 -0.244008 1.401509 56 6 0 -5.336521 -2.065336 0.523696 57 1 0 -5.044102 -2.658932 1.390697 58 1 0 -5.226196 -2.677438 -0.368790 59 17 0 -7.111911 -1.770942 0.724736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3363714 0.0868370 0.0782179 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1976.3940878999 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000021 -0.000067 -0.000042 Rot= 1.000000 0.000024 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) = -1298.96830929 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 0.11608250D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85643265D-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 0.000397397 -0.000135864 0.000237645 2 6 -0.000786413 0.000128557 -0.000412328 3 6 -0.000499913 0.000392659 -0.000031113 4 6 -0.000591512 0.000347425 0.000323324 5 6 -0.000549275 0.000473142 -0.000314891 6 6 -0.000132248 0.000015448 -0.000363458 7 1 0.000296369 0.000226235 -0.000033814 8 1 0.000015443 -0.000051750 0.000108258 9 1 0.000121088 0.000117602 -0.000244054 10 1 0.000004871 -0.000019583 0.000016168 11 1 -0.000054082 -0.000071218 0.000027332 12 1 0.000006393 -0.000035245 -0.000032789 13 6 0.000906550 -0.000826141 -0.000422649 14 1 -0.000561688 -0.000100882 0.000038410 15 1 -0.000266526 0.000270975 0.000088521 16 1 0.000047227 0.000158687 0.000156767 17 6 -0.000219678 -0.000139618 0.000023334 18 1 -0.000017805 -0.000114727 -0.000079704 19 1 -0.000241926 0.000068847 -0.000030798 20 1 -0.000115593 -0.000097082 0.000132404 21 6 0.002461626 -0.000432000 -0.000312916 22 1 -0.001280845 0.000868495 -0.000215327 23 1 -0.000588168 -0.000345196 -0.000659560 24 1 -0.000626092 0.000025665 0.001377618 25 6 -0.000021281 0.000032370 0.000285082 26 1 0.000008232 0.000002410 -0.000032820 27 1 0.000041126 0.000002844 -0.000009422 28 6 0.000142684 0.000294531 0.000237527 29 1 0.000037735 -0.000071045 -0.000044824 30 1 0.000017230 -0.000074677 -0.000041090 31 6 0.000460994 -0.000542643 -0.000200478 32 1 0.000005164 0.000015242 0.000060928 33 6 0.000268777 -0.000157318 -0.000096062 34 6 0.000222308 0.000026409 -0.000467921 35 1 -0.000247305 -0.000011508 -0.000015636 36 1 0.000042547 -0.000027673 0.000208913 37 1 0.000144497 -0.000192098 -0.000148928 38 6 0.000455570 -0.000523836 0.000268819 39 1 -0.000025996 0.000006078 -0.000049607 40 7 0.000164632 -0.001410359 0.001337222 41 1 0.000726720 0.001601542 0.000759896 42 1 -0.000141275 -0.000251925 0.000444988 43 1 -0.000877558 0.000387657 -0.002151890 44 1 -0.000303209 0.000225038 0.000215609 45 1 -0.000019441 0.000044290 -0.000001002 46 6 0.000455617 -0.000323991 0.000107126 47 1 -0.000010424 0.000035655 0.000037657 48 1 -0.000039861 0.000028687 -0.000033308 49 6 0.000246215 -0.000192953 0.000015522 50 6 0.000117549 0.000096476 0.000160344 51 1 0.000216495 -0.000074530 -0.000031282 52 1 -0.000202010 -0.000237515 -0.000009483 53 1 -0.000073235 0.000183399 -0.000134281 54 6 0.000215278 -0.000231613 -0.000043080 55 1 -0.000002515 0.000056851 0.000057734 56 6 0.000001720 -0.000060614 -0.000114298 57 1 0.000012994 0.000000393 0.000031860 58 1 0.000009275 -0.000013783 -0.000002950 59 17 0.000225550 0.000633781 0.000022756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002461626 RMS 0.000439122 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 = 0.17911 NET REACTION COORDINATE UP TO THIS POINT = 17.20897 # 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 3.703682 -0.437624 0.847616 2 6 0 2.284534 0.383861 0.509615 3 6 0 2.461592 0.730956 -0.885595 4 6 0 2.360846 -0.355730 -1.857227 5 6 0 3.688498 -1.171296 -1.606414 6 6 0 3.796275 -1.593518 -0.155289 7 1 0 1.549360 -0.423445 0.585893 8 1 0 1.515995 -1.015712 -1.650935 9 1 0 2.330161 -0.005037 -2.889687 10 1 0 3.648249 -2.035716 -2.273844 11 1 0 4.548961 -0.572060 -1.918014 12 1 0 3.008838 -2.323254 0.070541 13 6 0 3.556084 -1.006778 2.260838 14 1 0 2.623259 -1.564267 2.384283 15 1 0 4.384077 -1.701944 2.431215 16 1 0 3.616910 -0.240149 3.035517 17 6 0 4.924079 0.478977 0.796919 18 1 0 4.802022 1.350438 1.445264 19 1 0 5.791429 -0.076599 1.163146 20 1 0 5.169826 0.830316 -0.207193 21 6 0 2.979591 2.028281 -1.346477 22 1 0 2.101574 2.599783 -1.683984 23 1 0 3.465821 2.614222 -0.570408 24 1 0 3.625616 1.914843 -2.218770 25 6 0 1.937024 1.490275 1.504146 26 1 0 2.181211 1.140081 2.508022 27 1 0 2.545593 2.383631 1.340691 28 6 0 0.436195 1.849829 1.490525 29 1 0 -0.145803 0.936909 1.643239 30 1 0 0.253810 2.475948 2.372608 31 6 0 -0.912875 2.118422 -0.631184 32 1 0 -1.199306 2.795582 -1.437302 33 6 0 -0.040406 2.602087 0.274754 34 6 0 0.437364 4.027931 0.175313 35 1 0 1.524619 4.123035 0.267521 36 1 0 0.135473 4.494628 -0.764530 37 1 0 0.011988 4.624085 0.990318 38 6 0 -1.639777 0.808666 -0.654252 39 1 0 -1.282241 0.123519 0.120553 40 7 0 6.694662 -3.509952 -0.378371 41 1 0 6.367785 -4.394722 -0.747898 42 1 0 7.406135 -3.175334 -1.018957 43 1 0 7.170415 -3.722167 0.489788 44 1 0 4.755349 -2.113745 -0.016923 45 1 0 -1.455535 0.318267 -1.618737 46 6 0 -3.163286 1.002391 -0.482499 47 1 0 -3.351673 1.459504 0.493281 48 1 0 -3.511481 1.717196 -1.239471 49 6 0 -3.947956 -0.280609 -0.611875 50 6 0 -3.984837 -0.887618 -1.986758 51 1 0 -3.015025 -1.311285 -2.271438 52 1 0 -4.728922 -1.677502 -2.083857 53 1 0 -4.225180 -0.119843 -2.729455 54 6 0 -4.563856 -0.796221 0.464374 55 1 0 -4.511914 -0.246939 1.402293 56 6 0 -5.336292 -2.066085 0.523067 57 1 0 -5.044708 -2.660768 1.389640 58 1 0 -5.227279 -2.677861 -0.369815 59 17 0 -7.111057 -1.768372 0.724890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3366652 0.0869035 0.0782877 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1976.9857519862 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000089 -0.000090 -0.000019 Rot= 1.000000 -0.000017 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) = -1298.96840170 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 0.11446540D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86091993D-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 -0.000831424 0.000227692 -0.000441299 2 6 0.000683495 -0.000005728 0.000698865 3 6 -0.000140104 0.000393171 0.000527698 4 6 -0.000455150 0.000143508 0.000025099 5 6 -0.000318056 0.000227076 -0.000293848 6 6 -0.000494899 0.000049617 -0.000411325 7 1 -0.000239059 -0.000293298 0.000043456 8 1 -0.000151096 -0.000109067 -0.000033967 9 1 0.000095106 0.000076191 -0.000259236 10 1 0.000033605 0.000064616 0.000089401 11 1 -0.000094345 -0.000059889 0.000053066 12 1 0.000059513 0.000028833 -0.000016127 13 6 -0.000552073 -0.000250297 0.000093442 14 1 0.000367705 0.000296934 0.000145053 15 1 -0.000275945 0.000215556 -0.000075746 16 1 -0.000037035 -0.000411491 -0.000399737 17 6 0.000053505 -0.000076719 0.000217466 18 1 -0.000028957 -0.000027469 -0.000065832 19 1 0.000002404 0.000086194 -0.000062754 20 1 0.000047321 0.000027833 -0.000073755 21 6 -0.001360174 0.000315666 0.000468859 22 1 0.000284490 -0.000254365 -0.000134069 23 1 0.000384155 0.000333593 0.000581696 24 1 0.000625415 -0.000100383 -0.000916510 25 6 0.000052746 0.000024213 0.000144448 26 1 0.000003840 -0.000020144 -0.000021127 27 1 -0.000044021 -0.000014887 -0.000008036 28 6 -0.000068222 0.000252363 0.000242215 29 1 0.000034873 0.000071486 -0.000015006 30 1 -0.000016341 -0.000053499 -0.000038738 31 6 0.000486248 -0.000529350 -0.000157737 32 1 -0.000010281 0.000031074 0.000007877 33 6 0.000201625 -0.000163819 -0.000072880 34 6 0.000101761 -0.000236825 -0.000497958 35 1 0.000119556 0.000002801 0.000000159 36 1 -0.000054136 0.000035305 0.000000991 37 1 -0.000006221 0.000040644 0.000129927 38 6 0.000441126 -0.000527084 0.000199662 39 1 -0.000038709 0.000057546 -0.000029283 40 7 -0.000480290 0.001613455 -0.000561221 41 1 -0.000530679 -0.001170798 -0.000529410 42 1 0.000110627 0.000195240 -0.000264935 43 1 0.000754053 -0.000309062 0.001741670 44 1 0.000131414 -0.000104533 -0.000119236 45 1 -0.000012477 0.000043943 0.000004918 46 6 0.000450275 -0.000325331 0.000114644 47 1 -0.000017490 0.000003404 -0.000011387 48 1 -0.000034479 0.000021324 0.000000899 49 6 0.000243635 -0.000199322 0.000017925 50 6 0.000037780 0.000012682 -0.000010395 51 1 0.000046846 0.000009764 0.000020078 52 1 -0.000015031 -0.000051675 0.000009331 53 1 -0.000014604 0.000014873 -0.000035118 54 6 0.000223949 -0.000197865 0.000022958 55 1 -0.000005851 0.000009035 -0.000002022 56 6 0.000007790 -0.000061089 -0.000068161 57 1 0.000002528 0.000004116 0.000015565 58 1 0.000002525 0.000002733 -0.000004473 59 17 0.000237241 0.000621512 0.000013961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741670 RMS 0.000339719 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 = 0.18054 NET REACTION COORDINATE UP TO THIS POINT = 17.38951 # 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 3.698028 -0.436859 0.844649 2 6 0 2.287535 0.383149 0.514829 3 6 0 2.459605 0.733482 -0.882031 4 6 0 2.354667 -0.351233 -1.857227 5 6 0 3.682442 -1.168174 -1.609420 6 6 0 3.791849 -1.592765 -0.159668 7 1 0 1.548494 -0.422742 0.589624 8 1 0 1.508177 -1.010724 -1.652995 9 1 0 2.325739 0.003875 -2.889461 10 1 0 3.641322 -2.030689 -2.278808 11 1 0 4.541785 -0.567796 -1.920591 12 1 0 3.005519 -2.323695 0.065247 13 6 0 3.551608 -1.009150 2.257355 14 1 0 2.620274 -1.568319 2.380965 15 1 0 4.379643 -1.702202 2.427439 16 1 0 3.610056 -0.244514 3.032225 17 6 0 4.921256 0.477999 0.796242 18 1 0 4.798142 1.348618 1.445012 19 1 0 5.788070 -0.077551 1.161496 20 1 0 5.167356 0.830938 -0.207377 21 6 0 2.978670 2.030603 -1.343362 22 1 0 2.102863 2.602693 -1.683087 23 1 0 3.468100 2.615673 -0.566511 24 1 0 3.625484 1.915298 -2.218018 25 6 0 1.937849 1.490812 1.507921 26 1 0 2.180380 1.141351 2.512419 27 1 0 2.546867 2.383851 1.344677 28 6 0 0.436959 1.852071 1.492258 29 1 0 -0.146229 0.940665 1.648030 30 1 0 0.254965 2.481555 2.371938 31 6 0 -0.907165 2.112357 -0.633322 32 1 0 -1.191775 2.786379 -1.442769 33 6 0 -0.037561 2.600130 0.273281 34 6 0 0.439144 4.026085 0.170138 35 1 0 1.525677 4.122444 0.262785 36 1 0 0.137180 4.490585 -0.770346 37 1 0 0.013115 4.623682 0.983193 38 6 0 -1.634546 0.802851 -0.652455 39 1 0 -1.277775 0.119949 0.124504 40 7 0 6.693251 -3.506330 -0.375177 41 1 0 6.367095 -4.394423 -0.741616 42 1 0 7.404478 -3.172119 -1.016375 43 1 0 7.168747 -3.713664 0.497431 44 1 0 4.751856 -2.112560 -0.023125 45 1 0 -1.450575 0.309666 -1.615493 46 6 0 -3.157922 0.998568 -0.481348 47 1 0 -3.345980 1.455747 0.494481 48 1 0 -3.504862 1.714222 -1.238147 49 6 0 -3.944785 -0.283043 -0.611526 50 6 0 -3.983811 -0.888255 -1.987095 51 1 0 -3.014199 -1.310877 -2.273836 52 1 0 -4.727441 -1.678494 -2.083891 53 1 0 -4.225790 -0.119679 -2.728432 54 6 0 -4.560941 -0.798529 0.464623 55 1 0 -4.507253 -0.250164 1.403039 56 6 0 -5.336009 -2.066836 0.522646 57 1 0 -5.045493 -2.662573 1.388871 58 1 0 -5.228427 -2.678320 -0.370612 59 17 0 -7.110055 -1.765455 0.724986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3370438 0.0869820 0.0783699 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1977.6893355560 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000107 -0.000006 -0.000057 Rot= 1.000000 0.000009 0.000003 -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) = -1298.96848906 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 0.11775428D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85895199D-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 0.000574545 -0.000465403 0.000564747 2 6 -0.001403207 0.000038913 -0.000739470 3 6 -0.000535077 0.000063276 -0.000302383 4 6 -0.000452104 0.000835950 -0.000057129 5 6 -0.000664869 0.000417079 -0.000368300 6 6 -0.000218493 0.000154579 -0.000092230 7 1 0.000221543 0.000361799 -0.000036984 8 1 0.000195139 0.000153566 -0.000020391 9 1 -0.000069286 -0.000230377 0.000467440 10 1 0.000016043 -0.000076664 -0.000038550 11 1 0.000148004 0.000018385 -0.000034121 12 1 -0.000072626 -0.000002246 0.000072614 13 6 -0.000617798 -0.000431925 -0.000433723 14 1 0.000061887 0.000179331 -0.000021827 15 1 0.000406811 -0.000321515 0.000030856 16 1 0.000091544 0.000275842 0.000238355 17 6 -0.000523614 -0.000082654 -0.000143861 18 1 0.000077963 0.000144284 0.000081610 19 1 0.000260081 -0.000205540 0.000122265 20 1 0.000043363 0.000003946 -0.000034964 21 6 0.000436318 0.000188825 0.000172711 22 1 -0.000060190 0.000004957 -0.000065754 23 1 -0.000187793 -0.000089107 -0.000248950 24 1 -0.000230193 -0.000004863 0.000440947 25 6 0.000091661 0.000014444 0.000315248 26 1 0.000021588 0.000007043 0.000013978 27 1 0.000002954 0.000010999 0.000005304 28 6 0.000239382 0.000143596 0.000166168 29 1 -0.000000029 -0.000057322 -0.000024002 30 1 0.000013402 -0.000034694 -0.000022643 31 6 0.000433347 -0.000485625 -0.000162168 32 1 -0.000017342 0.000009097 0.000027171 33 6 0.000253633 -0.000135376 -0.000106236 34 6 -0.000071841 -0.000469074 -0.000456753 35 1 0.000489528 0.000013383 0.000028020 36 1 -0.000115355 0.000072926 -0.000248573 37 1 -0.000132162 0.000161999 0.000343868 38 6 0.000406945 -0.000454173 0.000155254 39 1 -0.000000895 0.000004953 -0.000000122 40 7 -0.000064049 0.000233513 0.000969859 41 1 0.000093466 0.000010317 0.000003208 42 1 0.000113249 0.000005603 -0.000165306 43 1 -0.000284404 0.000075630 -0.000432914 44 1 -0.000115985 0.000074802 -0.000021808 45 1 -0.000013551 0.000006470 -0.000015177 46 6 0.000400114 -0.000289097 0.000092511 47 1 -0.000013253 -0.000002902 -0.000017794 48 1 -0.000015981 0.000000746 0.000006531 49 6 0.000252130 -0.000169786 0.000026991 50 6 0.000078708 0.000030175 0.000016423 51 1 0.000064766 -0.000010112 -0.000003181 52 1 -0.000049093 -0.000080657 -0.000001751 53 1 -0.000025150 0.000017352 -0.000028651 54 6 0.000222228 -0.000188146 0.000043615 55 1 -0.000012297 -0.000014471 -0.000026433 56 6 0.000021186 -0.000060001 -0.000045830 57 1 0.000000602 0.000001775 0.000000855 58 1 0.000003050 0.000004312 -0.000001261 59 17 0.000231457 0.000621863 0.000012692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403207 RMS 0.000267559 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 = 0.18472 NET REACTION COORDINATE UP TO THIS POINT = 17.57423 # 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 3.699882 -0.439960 0.845766 2 6 0 2.278359 0.386372 0.510855 3 6 0 2.453819 0.737392 -0.882925 4 6 0 2.349231 -0.346134 -1.857050 5 6 0 3.676891 -1.163335 -1.611614 6 6 0 3.788193 -1.590951 -0.161864 7 1 0 1.541538 -0.418647 0.587423 8 1 0 1.503391 -1.005417 -1.651476 9 1 0 2.317335 0.007520 -2.888553 10 1 0 3.634763 -2.025286 -2.282001 11 1 0 4.536762 -0.563236 -1.922997 12 1 0 3.001019 -2.321288 0.062772 13 6 0 3.550998 -1.013262 2.256737 14 1 0 2.619403 -1.572806 2.379123 15 1 0 4.381449 -1.707616 2.424419 16 1 0 3.609478 -0.248296 3.033360 17 6 0 4.921607 0.475251 0.797377 18 1 0 4.801182 1.345658 1.448009 19 1 0 5.788434 -0.083473 1.161258 20 1 0 5.167362 0.829239 -0.205900 21 6 0 2.977784 2.033311 -1.341874 22 1 0 2.104898 2.606614 -1.686865 23 1 0 3.463139 2.618911 -0.564250 24 1 0 3.628562 1.915554 -2.210539 25 6 0 1.937515 1.490976 1.509223 26 1 0 2.181069 1.137890 2.512294 27 1 0 2.548476 2.382968 1.347278 28 6 0 0.438047 1.853939 1.494655 29 1 0 -0.145583 0.942941 1.652184 30 1 0 0.256023 2.485984 2.372411 31 6 0 -0.901819 2.106860 -0.634660 32 1 0 -1.184473 2.777879 -1.447308 33 6 0 -0.034625 2.598104 0.272599 34 6 0 0.441227 4.023948 0.166204 35 1 0 1.528223 4.121527 0.258681 36 1 0 0.138501 4.486105 -0.775544 37 1 0 0.014554 4.622676 0.978574 38 6 0 -1.629681 0.797577 -0.650782 39 1 0 -1.273341 0.116213 0.127808 40 7 0 6.691222 -3.502968 -0.371505 41 1 0 6.370563 -4.399987 -0.726511 42 1 0 7.402819 -3.175669 -1.017499 43 1 0 7.164803 -3.695809 0.507162 44 1 0 4.747511 -2.112749 -0.031542 45 1 0 -1.445973 0.301791 -1.612586 46 6 0 -3.152942 0.995175 -0.480105 47 1 0 -3.340373 1.452116 0.495932 48 1 0 -3.498585 1.711675 -1.236643 49 6 0 -3.941811 -0.285109 -0.611101 50 6 0 -3.982701 -0.888685 -1.987283 51 1 0 -3.012803 -1.308584 -2.276789 52 1 0 -4.724390 -1.680652 -2.083288 53 1 0 -4.228218 -0.120057 -2.727227 54 6 0 -4.558162 -0.800678 0.464906 55 1 0 -4.502670 -0.253474 1.403887 56 6 0 -5.335665 -2.067531 0.522174 57 1 0 -5.046196 -2.664484 1.387940 58 1 0 -5.229519 -2.678619 -0.371544 59 17 0 -7.109096 -1.762822 0.725042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3373549 0.0870466 0.0784413 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1978.1227084333 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= 0.000013 -0.000112 0.000046 Rot= 1.000000 0.000014 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) = -1298.96854468 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 0.11557662D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86813614D-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 -0.001581800 0.000712347 -0.000746595 2 6 0.001798038 0.000250149 0.001279249 3 6 -0.000090416 0.000496671 0.000643018 4 6 -0.000590926 -0.000100532 -0.000259518 5 6 -0.000538957 0.000280827 -0.000098218 6 6 -0.000458040 -0.000211384 -0.001132590 7 1 -0.000300499 -0.000623901 0.000024157 8 1 0.000011709 -0.000063702 -0.000036599 9 1 0.000074567 0.000060181 -0.000230904 10 1 0.000066966 -0.000000960 0.000098631 11 1 -0.000042925 -0.000060544 0.000042232 12 1 0.000072295 0.000028091 0.000019262 13 6 0.000078531 -0.000458245 0.000226554 14 1 0.000320849 0.000241981 -0.000018192 15 1 -0.000780838 0.000565284 0.000041720 16 1 0.000121979 -0.000530850 -0.000397051 17 6 0.000003570 -0.000022026 0.000270560 18 1 0.000022792 -0.000287839 -0.000124082 19 1 -0.000205124 0.000268614 -0.000107338 20 1 0.000005461 -0.000037001 -0.000036433 21 6 -0.000717883 0.000314801 0.000565520 22 1 0.000026646 -0.000000662 -0.000194061 23 1 0.000153198 0.000095133 0.000302259 24 1 0.000576867 -0.000069332 -0.000746394 25 6 0.000014937 -0.000036571 0.000095650 26 1 -0.000052523 -0.000013273 -0.000051841 27 1 -0.000034493 -0.000036668 -0.000050237 28 6 -0.000259615 0.000301244 0.000213198 29 1 -0.000014791 0.000067945 0.000014611 30 1 -0.000005554 -0.000026682 0.000000981 31 6 0.000520395 -0.000459260 -0.000114404 32 1 -0.000015925 0.000026314 0.000055692 33 6 0.000082494 -0.000162686 -0.000110262 34 6 0.000098121 -0.000234156 -0.000397943 35 1 0.000116964 -0.000015347 0.000000992 36 1 -0.000031977 0.000029264 -0.000050895 37 1 -0.000033871 0.000092025 0.000124331 38 6 0.000430377 -0.000497315 0.000164508 39 1 -0.000034276 0.000039197 -0.000009336 40 7 0.000252684 -0.001273821 0.000758447 41 1 0.000548104 0.001503880 0.000675006 42 1 -0.000335999 -0.000224482 0.000646444 43 1 -0.000621641 0.000334972 -0.001690090 44 1 0.000203972 -0.000149597 0.000256408 45 1 -0.000019792 0.000055005 0.000006750 46 6 0.000439388 -0.000331411 0.000098980 47 1 -0.000035926 0.000018897 -0.000019536 48 1 -0.000025781 0.000015177 -0.000001349 49 6 0.000256634 -0.000179442 0.000026194 50 6 0.000120505 0.000007579 0.000067465 51 1 0.000104504 -0.000022142 -0.000007993 52 1 -0.000116167 -0.000134280 -0.000010148 53 1 -0.000047687 0.000095324 -0.000062818 54 6 0.000234451 -0.000200590 0.000036814 55 1 -0.000026153 -0.000003507 -0.000023912 56 6 0.000022633 -0.000082962 -0.000038796 57 1 0.000000437 0.000013479 -0.000012799 58 1 0.000005516 0.000012576 0.000010239 59 17 0.000233993 0.000624213 0.000014460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798038 RMS 0.000398369 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 = 0.18629 NET REACTION COORDINATE UP TO THIS POINT = 17.76052 # 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 3.692448 -0.437387 0.842286 2 6 0 2.283970 0.385056 0.516210 3 6 0 2.452825 0.739857 -0.880367 4 6 0 2.343664 -0.342280 -1.857527 5 6 0 3.671390 -1.160518 -1.615284 6 6 0 3.783605 -1.590044 -0.166991 7 1 0 1.542143 -0.418986 0.589335 8 1 0 1.498082 -1.000993 -1.650273 9 1 0 2.308755 0.013120 -2.888039 10 1 0 3.627942 -2.021078 -2.287189 11 1 0 4.530824 -0.560012 -1.926838 12 1 0 2.995227 -2.319143 0.057634 13 6 0 3.546990 -1.015269 2.252910 14 1 0 2.616856 -1.576423 2.373244 15 1 0 4.376263 -1.706922 2.421757 16 1 0 3.603303 -0.253072 3.030882 17 6 0 4.919109 0.474187 0.796591 18 1 0 4.801655 1.342533 1.449741 19 1 0 5.784935 -0.086865 1.158118 20 1 0 5.166314 0.829992 -0.206122 21 6 0 2.977419 2.035907 -1.339326 22 1 0 2.107248 2.609315 -1.689077 23 1 0 3.461386 2.621172 -0.560050 24 1 0 3.631409 1.917550 -2.208280 25 6 0 1.938239 1.490609 1.512571 26 1 0 2.179337 1.137666 2.516194 27 1 0 2.549763 2.382304 1.351561 28 6 0 0.438357 1.855892 1.496314 29 1 0 -0.147038 0.947072 1.658031 30 1 0 0.258508 2.491474 2.371820 31 6 0 -0.896895 2.101661 -0.636271 32 1 0 -1.177043 2.769319 -1.452392 33 6 0 -0.032593 2.596569 0.271713 34 6 0 0.443001 4.022213 0.161829 35 1 0 1.530265 4.120128 0.256429 36 1 0 0.142234 4.480702 -0.782772 37 1 0 0.014173 4.623816 0.971468 38 6 0 -1.625051 0.792531 -0.648857 39 1 0 -1.269373 0.113457 0.132075 40 7 0 6.690406 -3.500316 -0.366129 41 1 0 6.368148 -4.391710 -0.723271 42 1 0 7.400909 -3.170690 -1.009884 43 1 0 7.165599 -3.697288 0.506118 44 1 0 4.742740 -2.112037 -0.032603 45 1 0 -1.440942 0.293629 -1.608906 46 6 0 -3.148253 0.991809 -0.479146 47 1 0 -3.335375 1.448846 0.496862 48 1 0 -3.492240 1.708959 -1.235743 49 6 0 -3.939016 -0.287255 -0.610705 50 6 0 -3.981833 -0.889145 -1.987530 51 1 0 -3.011072 -1.303703 -2.281285 52 1 0 -4.719822 -1.684456 -2.082297 53 1 0 -4.233695 -0.120580 -2.725310 54 6 0 -4.555619 -0.802786 0.465193 55 1 0 -4.498314 -0.256795 1.404740 56 6 0 -5.335491 -2.068242 0.521726 57 1 0 -5.046893 -2.666591 1.386812 58 1 0 -5.230837 -2.678725 -0.372589 59 17 0 -7.108298 -1.760426 0.725247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3376886 0.0871147 0.0785129 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1978.8096220189 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000096 -0.000025 -0.000061 Rot= 1.000000 -0.000002 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) = -1298.96863309 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 0.11819755D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86230314D-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 0.001046671 -0.000511289 0.000352404 2 6 -0.001406447 -0.000018480 -0.000642198 3 6 -0.000342466 0.000292297 -0.000210530 4 6 -0.000524490 0.000606722 0.000653465 5 6 -0.000441243 0.000371594 -0.000371579 6 6 -0.000455510 0.000263732 0.000219857 7 1 0.000446852 0.000499207 0.000017466 8 1 -0.000110750 -0.000151846 0.000026981 9 1 0.000154332 0.000166468 -0.000359143 10 1 0.000022955 -0.000052417 -0.000006276 11 1 0.000024232 -0.000051924 0.000025891 12 1 0.000090820 -0.000068888 -0.000060909 13 6 -0.000565674 -0.000061715 -0.000355599 14 1 -0.000149780 0.000053765 0.000090453 15 1 0.000455194 -0.000399244 -0.000055852 16 1 0.000060410 0.000104349 0.000052681 17 6 -0.000205495 -0.000322289 -0.000187924 18 1 -0.000055772 0.000045676 -0.000034576 19 1 -0.000180028 -0.000000157 -0.000028823 20 1 -0.000120347 0.000015780 0.000152669 21 6 0.000390301 -0.000064908 0.000037927 22 1 -0.000315258 0.000116681 -0.000152832 23 1 0.000052707 0.000038754 -0.000020744 24 1 -0.000163673 -0.000074810 0.000422731 25 6 -0.000059851 0.000049995 0.000323349 26 1 0.000013350 0.000051772 0.000015362 27 1 0.000018205 0.000028093 0.000024725 28 6 0.000314460 0.000168965 0.000145925 29 1 -0.000038036 -0.000111622 -0.000053523 30 1 -0.000010109 0.000015230 0.000039504 31 6 0.000452145 -0.000590057 -0.000202961 32 1 -0.000083398 0.000091295 0.000018852 33 6 0.000319212 -0.000178487 -0.000010577 34 6 0.000239870 -0.000094449 -0.000481421 35 1 -0.000206054 -0.000005441 0.000005677 36 1 0.000037305 0.000002298 0.000192526 37 1 0.000064687 -0.000055446 -0.000095810 38 6 0.000471444 -0.000531212 0.000249889 39 1 -0.000042933 0.000055997 -0.000031064 40 7 -0.000587530 0.001631450 -0.000173683 41 1 -0.000495649 -0.001235385 -0.000574057 42 1 0.000258182 0.000212678 -0.000463647 43 1 0.000671957 -0.000284059 0.001584171 44 1 -0.000142037 0.000076317 -0.000083422 45 1 -0.000047533 0.000064653 -0.000031310 46 6 0.000471298 -0.000347666 0.000086104 47 1 -0.000057860 0.000043558 -0.000010215 48 1 -0.000071578 0.000025129 -0.000018372 49 6 0.000277464 -0.000215519 0.000008499 50 6 0.000109879 0.000097170 0.000110063 51 1 0.000178740 -0.000053745 -0.000005509 52 1 -0.000191191 -0.000210517 -0.000013419 53 1 -0.000062957 0.000139144 -0.000104247 54 6 0.000255493 -0.000232161 0.000024182 55 1 -0.000041810 0.000024777 -0.000015592 56 6 0.000018770 -0.000102952 -0.000066921 57 1 0.000003031 0.000026987 -0.000004371 58 1 0.000009372 0.000012359 0.000023054 59 17 0.000246117 0.000633793 0.000022699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001631450 RMS 0.000337224 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 = 0.18144 NET REACTION COORDINATE UP TO THIS POINT = 17.94196 # 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 3.692945 -0.440842 0.842181 2 6 0 2.279304 0.388455 0.515767 3 6 0 2.448558 0.744070 -0.879284 4 6 0 2.337762 -0.336701 -1.857196 5 6 0 3.665118 -1.156860 -1.616969 6 6 0 3.779626 -1.589608 -0.169455 7 1 0 1.540292 -0.415271 0.590857 8 1 0 1.490315 -0.995068 -1.653164 9 1 0 2.306526 0.022508 -2.888359 10 1 0 3.620336 -2.016268 -2.290415 11 1 0 4.524663 -0.556614 -1.928591 12 1 0 2.992864 -2.320612 0.053765 13 6 0 3.545669 -1.020303 2.251209 14 1 0 2.614373 -1.580650 2.370406 15 1 0 4.375541 -1.714538 2.418097 16 1 0 3.602656 -0.258285 3.029829 17 6 0 4.915631 0.472284 0.796128 18 1 0 4.795932 1.339866 1.449326 19 1 0 5.781359 -0.087104 1.158136 20 1 0 5.161011 0.828760 -0.206070 21 6 0 2.977605 2.038361 -1.337580 22 1 0 2.109780 2.613338 -1.692570 23 1 0 3.460555 2.623957 -0.557476 24 1 0 3.635249 1.915947 -2.201816 25 6 0 1.938004 1.492046 1.515414 26 1 0 2.178619 1.137416 2.518619 27 1 0 2.550845 2.383236 1.355909 28 6 0 0.439132 1.858513 1.498667 29 1 0 -0.147262 0.950442 1.662460 30 1 0 0.259009 2.497382 2.371901 31 6 0 -0.891424 2.095835 -0.637758 32 1 0 -1.170928 2.760945 -1.456339 33 6 0 -0.029710 2.594720 0.270762 34 6 0 0.445003 4.020268 0.156832 35 1 0 1.531792 4.118903 0.251053 36 1 0 0.144061 4.476281 -0.788581 37 1 0 0.016172 4.624057 0.964452 38 6 0 -1.619890 0.786921 -0.646775 39 1 0 -1.265023 0.110016 0.136259 40 7 0 6.688317 -3.496559 -0.363154 41 1 0 6.369828 -4.394504 -0.713522 42 1 0 7.398305 -3.168778 -1.009204 43 1 0 7.163231 -3.683236 0.514905 44 1 0 4.738827 -2.112501 -0.039483 45 1 0 -1.436038 0.285535 -1.605569 46 6 0 -3.143058 0.987940 -0.478337 47 1 0 -3.330872 1.445877 0.497063 48 1 0 -3.485777 1.705074 -1.235543 49 6 0 -3.935473 -0.290027 -0.610289 50 6 0 -3.980834 -0.889790 -1.987931 51 1 0 -3.009216 -1.300230 -2.285968 52 1 0 -4.716736 -1.687906 -2.081906 53 1 0 -4.238413 -0.120093 -2.723205 54 6 0 -4.552552 -0.805333 0.465430 55 1 0 -4.494472 -0.259843 1.405120 56 6 0 -5.335032 -2.069191 0.521403 57 1 0 -5.047613 -2.668390 1.386225 58 1 0 -5.231726 -2.679496 -0.373112 59 17 0 -7.107118 -1.757465 0.725312 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3379782 0.0871909 0.0785911 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1979.3429635024 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000075 -0.000043 -0.000036 Rot= 1.000000 0.000011 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) = -1298.96872332 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11852232D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86884251D-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 -0.000985037 0.000225065 -0.000150056 2 6 0.000372977 0.000055058 0.000251702 3 6 -0.000358683 0.000042902 0.000336417 4 6 -0.000407809 0.000567656 -0.000644933 5 6 -0.000574464 0.000265798 -0.000348115 6 6 -0.000366648 -0.000038964 -0.000611760 7 1 -0.000421221 -0.000330386 -0.000047249 8 1 0.000241807 0.000175483 -0.000030815 9 1 -0.000050264 -0.000388988 0.000652707 10 1 0.000047980 -0.000015868 0.000055564 11 1 0.000033304 -0.000024437 0.000018051 12 1 -0.000088518 0.000043333 0.000108452 13 6 -0.000107415 -0.000491439 -0.000098984 14 1 0.000169798 0.000186364 0.000077862 15 1 -0.000434689 0.000354611 -0.000058893 16 1 0.000125018 -0.000208284 -0.000019205 17 6 -0.000017512 -0.000114955 0.000055465 18 1 -0.000007783 0.000209847 0.000108336 19 1 0.000408452 -0.000147572 0.000049568 20 1 0.000088301 0.000084486 -0.000177227 21 6 -0.000181092 0.000557797 0.000571364 22 1 0.000164659 -0.000079254 -0.000071490 23 1 -0.000123144 -0.000094008 -0.000142938 24 1 0.000209812 -0.000044420 -0.000252831 25 6 0.000181246 -0.000018668 0.000225255 26 1 0.000030613 -0.000045160 -0.000026027 27 1 -0.000042194 -0.000022751 -0.000035795 28 6 -0.000070386 0.000235019 0.000210563 29 1 0.000046295 0.000018910 -0.000018555 30 1 0.000002483 -0.000066507 -0.000035186 31 6 0.000421323 -0.000423348 -0.000098241 32 1 -0.000007920 0.000020076 0.000040870 33 6 0.000132900 -0.000115250 -0.000123288 34 6 0.000137523 -0.000196857 -0.000450773 35 1 0.000070757 0.000023531 0.000042635 36 1 -0.000015434 0.000023214 -0.000007431 37 1 -0.000028361 0.000000070 0.000069762 38 6 0.000409539 -0.000444675 0.000191302 39 1 -0.000018093 0.000003647 -0.000019930 40 7 -0.000067163 -0.000150245 0.001095164 41 1 0.000255545 0.000450546 0.000178384 42 1 0.000050652 -0.000046906 -0.000083296 43 1 -0.000398872 0.000078521 -0.000808957 44 1 0.000043092 0.000049819 -0.000002921 45 1 -0.000018727 0.000030115 0.000001566 46 6 0.000414078 -0.000328301 0.000037930 47 1 -0.000016238 0.000033313 0.000038634 48 1 -0.000037079 0.000026895 -0.000028010 49 6 0.000221975 -0.000245579 -0.000017794 50 6 -0.000002844 -0.000055392 -0.000104139 51 1 -0.000061648 0.000040184 0.000029461 52 1 0.000093004 0.000066306 0.000021991 53 1 0.000032112 -0.000085722 0.000036796 54 6 0.000225425 -0.000234559 -0.000027636 55 1 -0.000003409 0.000039050 0.000048472 56 6 0.000020781 -0.000060117 -0.000036983 57 1 0.000003813 -0.000001676 0.000019573 58 1 0.000004474 -0.000009370 -0.000009401 59 17 0.000252910 0.000622041 0.000015015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095164 RMS 0.000248927 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 = 0.18279 NET REACTION COORDINATE UP TO THIS POINT = 18.12475 # 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 3.687334 -0.438867 0.840279 2 6 0 2.277452 0.387676 0.517105 3 6 0 2.444996 0.746786 -0.877699 4 6 0 2.331694 -0.331705 -1.857529 5 6 0 3.658659 -1.152850 -1.620635 6 6 0 3.773297 -1.587025 -0.173441 7 1 0 1.534131 -0.414047 0.590068 8 1 0 1.485916 -0.990003 -1.650446 9 1 0 2.295915 0.025521 -2.887008 10 1 0 3.612557 -2.011852 -2.294500 11 1 0 4.518914 -0.553396 -1.932052 12 1 0 2.985519 -2.316973 0.050069 13 6 0 3.541687 -1.021494 2.248612 14 1 0 2.609919 -1.581106 2.368430 15 1 0 4.371019 -1.715134 2.413818 16 1 0 3.599837 -0.261824 3.030051 17 6 0 4.916440 0.469984 0.795879 18 1 0 4.800749 1.337953 1.450619 19 1 0 5.781470 -0.094337 1.154790 20 1 0 5.162314 0.828320 -0.205937 21 6 0 2.977635 2.040825 -1.334041 22 1 0 2.113394 2.616611 -1.694941 23 1 0 3.457799 2.626492 -0.553375 24 1 0 3.638830 1.915584 -2.196029 25 6 0 1.938795 1.490994 1.518020 26 1 0 2.179362 1.135000 2.520692 27 1 0 2.552712 2.381278 1.358543 28 6 0 0.440416 1.859793 1.500629 29 1 0 -0.146809 0.952611 1.666202 30 1 0 0.260512 2.500928 2.372124 31 6 0 -0.885847 2.089895 -0.638962 32 1 0 -1.164506 2.752612 -1.459758 33 6 0 -0.026456 2.592454 0.269857 34 6 0 0.447231 4.018035 0.152647 35 1 0 1.533931 4.118126 0.247245 36 1 0 0.145804 4.472174 -0.793393 37 1 0 0.017767 4.622664 0.959310 38 6 0 -1.614571 0.781133 -0.645007 39 1 0 -1.260336 0.105550 0.139401 40 7 0 6.686657 -3.492422 -0.358421 41 1 0 6.367778 -4.390994 -0.704879 42 1 0 7.397304 -3.169324 -1.007212 43 1 0 7.161411 -3.677174 0.518363 44 1 0 4.732870 -2.109070 -0.043859 45 1 0 -1.431112 0.277910 -1.602880 46 6 0 -3.137700 0.983877 -0.477514 47 1 0 -3.325554 1.442286 0.497764 48 1 0 -3.479144 1.701494 -1.234955 49 6 0 -3.932099 -0.292881 -0.610118 50 6 0 -3.979641 -0.890786 -1.988353 51 1 0 -3.007256 -1.296768 -2.289711 52 1 0 -4.712205 -1.691833 -2.080968 53 1 0 -4.242331 -0.121362 -2.721940 54 6 0 -4.549246 -0.808058 0.465614 55 1 0 -4.489526 -0.263258 1.405747 56 6 0 -5.334558 -2.070188 0.521220 57 1 0 -5.048475 -2.670208 1.385926 58 1 0 -5.232752 -2.680555 -0.373433 59 17 0 -7.105859 -1.754138 0.725403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3384481 0.0872713 0.0786806 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1980.0904551199 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000060 -0.000102 -0.000009 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) = -1298.96880807 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 0.11865086D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86935125D-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 0.000443436 -0.000254590 -0.000021546 2 6 -0.000240133 0.000327956 0.000265017 3 6 -0.000219370 0.000613801 -0.000115595 4 6 -0.000425592 0.000134083 0.000496653 5 6 -0.000468721 0.000267181 -0.000042904 6 6 -0.000106662 0.000056259 -0.000256069 7 1 0.000296988 0.000141956 0.000041392 8 1 -0.000198703 -0.000165938 0.000011946 9 1 0.000086979 0.000330725 -0.000560035 10 1 -0.000006125 0.000008071 0.000017267 11 1 -0.000037408 -0.000012767 0.000012501 12 1 0.000051250 -0.000041811 0.000001458 13 6 -0.000499200 -0.000008997 0.000182304 14 1 0.000228775 0.000140959 -0.000014412 15 1 0.000001511 -0.000164527 -0.000057390 16 1 0.000111991 -0.000243358 -0.000340091 17 6 -0.000654653 -0.000075376 0.000043078 18 1 0.000069658 -0.000299940 -0.000076725 19 1 -0.000309131 0.000125643 -0.000046964 20 1 -0.000010578 -0.000025607 -0.000039456 21 6 -0.000116213 -0.000069910 -0.000123230 22 1 -0.000063106 0.000009258 -0.000122959 23 1 0.000150167 0.000079488 0.000210979 24 1 0.000054126 0.000041821 0.000109431 25 6 -0.000179972 0.000027221 0.000158924 26 1 -0.000027345 0.000011166 -0.000008483 27 1 0.000047091 0.000021895 -0.000010033 28 6 0.000030791 0.000128436 0.000162715 29 1 0.000001707 0.000029022 0.000002718 30 1 0.000006175 -0.000018252 -0.000028536 31 6 0.000368117 -0.000386477 -0.000100326 32 1 0.000012708 -0.000002082 -0.000000825 33 6 0.000194393 -0.000153945 -0.000024050 34 6 0.000164641 -0.000210056 -0.000270894 35 1 0.000016307 -0.000011144 0.000019365 36 1 -0.000016035 0.000022667 -0.000077748 37 1 -0.000042008 0.000031095 0.000046242 38 6 0.000353292 -0.000393385 0.000127982 39 1 -0.000012706 0.000012805 -0.000005454 40 7 0.000004571 0.000529508 -0.000340427 41 1 -0.000110896 -0.000082337 -0.000068008 42 1 -0.000339784 -0.000100849 0.000371017 43 1 0.000279438 -0.000011023 0.000410182 44 1 -0.000056450 -0.000154628 0.000011203 45 1 0.000006729 0.000004386 0.000004280 46 6 0.000345972 -0.000273271 0.000054994 47 1 -0.000004582 -0.000006864 -0.000011111 48 1 -0.000001848 -0.000001704 0.000002300 49 6 0.000243772 -0.000173719 0.000019660 50 6 0.000126419 -0.000076262 -0.000035612 51 1 -0.000026741 0.000008943 -0.000002655 52 1 -0.000008779 -0.000014185 -0.000011165 53 1 -0.000010934 -0.000016617 0.000014447 54 6 0.000211045 -0.000191878 0.000032697 55 1 -0.000001051 -0.000012203 -0.000018518 56 6 0.000026313 -0.000054711 -0.000010490 57 1 -0.000000691 -0.000003433 0.000008800 58 1 -0.000002026 -0.000001627 -0.000006440 59 17 0.000263085 0.000609125 0.000008598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654653 RMS 0.000190927 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 = 0.18651 NET REACTION COORDINATE UP TO THIS POINT = 18.31126 # 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 3.686617 -0.442234 0.839091 2 6 0 2.276535 0.391253 0.518677 3 6 0 2.441225 0.751891 -0.876602 4 6 0 2.325395 -0.326213 -1.857065 5 6 0 3.651853 -1.149513 -1.622459 6 6 0 3.770173 -1.588087 -0.177017 7 1 0 1.534202 -0.410504 0.591993 8 1 0 1.477576 -0.983527 -1.651991 9 1 0 2.291761 0.034610 -2.887011 10 1 0 3.604265 -2.006544 -2.298647 11 1 0 4.511701 -0.549702 -1.933981 12 1 0 2.981781 -2.317456 0.046744 13 6 0 3.539307 -1.025632 2.246400 14 1 0 2.607810 -1.584891 2.365527 15 1 0 4.368342 -1.720604 2.411023 16 1 0 3.597721 -0.265665 3.025923 17 6 0 4.911041 0.468275 0.794986 18 1 0 4.796363 1.333079 1.452872 19 1 0 5.776465 -0.095492 1.152234 20 1 0 5.156656 0.828296 -0.206615 21 6 0 2.976995 2.044463 -1.333068 22 1 0 2.116425 2.620869 -1.701008 23 1 0 3.455252 2.630037 -0.550186 24 1 0 3.643517 1.917199 -2.190582 25 6 0 1.938773 1.492763 1.521255 26 1 0 2.178450 1.135184 2.523604 27 1 0 2.553682 2.382793 1.363218 28 6 0 0.440686 1.861928 1.502850 29 1 0 -0.146937 0.955438 1.670608 30 1 0 0.260654 2.505791 2.372227 31 6 0 -0.880203 2.084102 -0.640641 32 1 0 -1.156470 2.743679 -1.464822 33 6 0 -0.023765 2.590451 0.269023 34 6 0 0.449082 4.015952 0.148646 35 1 0 1.535629 4.117605 0.249549 36 1 0 0.152256 4.466127 -0.801394 37 1 0 0.013715 4.623133 0.951108 38 6 0 -1.609289 0.775531 -0.643423 39 1 0 -1.255712 0.101775 0.142816 40 7 0 6.684485 -3.489547 -0.354306 41 1 0 6.369105 -4.389250 -0.700266 42 1 0 7.392236 -3.162021 -1.001506 43 1 0 7.160811 -3.670099 0.523286 44 1 0 4.728241 -2.113977 -0.050138 45 1 0 -1.425767 0.269823 -1.599946 46 6 0 -3.132364 0.979832 -0.476847 47 1 0 -3.320139 1.438504 0.498335 48 1 0 -3.472568 1.697851 -1.234455 49 6 0 -3.928491 -0.295796 -0.609891 50 6 0 -3.978182 -0.892122 -1.988651 51 1 0 -3.004925 -1.292526 -2.294274 52 1 0 -4.706741 -1.696845 -2.079660 53 1 0 -4.247608 -0.123243 -2.720234 54 6 0 -4.545829 -0.810759 0.465852 55 1 0 -4.484340 -0.266777 1.406351 56 6 0 -5.333999 -2.071108 0.521147 57 1 0 -5.049350 -2.672066 1.385697 58 1 0 -5.233802 -2.681473 -0.373701 59 17 0 -7.104501 -1.750821 0.725495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3387011 0.0873561 0.0787644 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1980.6822936830 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000097 -0.000046 -0.000050 Rot= 1.000000 0.000002 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) = -1298.96888742 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 0.11888501D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87246927D-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 -0.000974816 0.000277188 -0.000143310 2 6 -0.000094044 -0.000275663 -0.000324006 3 6 -0.000229019 -0.000056879 0.000438956 4 6 -0.000362767 0.000403450 -0.000263266 5 6 -0.000460318 0.000176470 -0.000347283 6 6 -0.000850521 0.000151278 -0.000222077 7 1 -0.000154620 -0.000034363 -0.000035654 8 1 0.000144288 0.000132454 -0.000021011 9 1 -0.000024617 -0.000209279 0.000334798 10 1 0.000013965 -0.000033997 -0.000018052 11 1 0.000053514 -0.000003775 -0.000019261 12 1 0.000000578 0.000028746 -0.000054491 13 6 0.000088053 -0.000526745 -0.000395644 14 1 -0.000062245 0.000056614 0.000006939 15 1 -0.000201708 0.000111101 0.000012623 16 1 0.000170381 0.000079037 0.000366051 17 6 0.000729509 -0.000214881 -0.000181034 18 1 -0.000111983 0.000181961 0.000014534 19 1 0.000198464 -0.000031296 -0.000006480 20 1 -0.000123912 0.000017770 0.000215638 21 6 0.000213066 0.000373949 0.000429949 22 1 -0.000071555 0.000091759 -0.000058393 23 1 -0.000163276 -0.000046514 -0.000190523 24 1 0.000063718 -0.000114095 -0.000001697 25 6 0.000218815 -0.000025338 0.000227793 26 1 -0.000014139 0.000024488 0.000014722 27 1 -0.000056575 -0.000001862 0.000023978 28 6 0.000039822 0.000138145 0.000155437 29 1 0.000007100 0.000021738 0.000002188 30 1 -0.000008320 0.000000264 -0.000014862 31 6 0.000390885 -0.000378348 -0.000113603 32 1 0.000001434 -0.000014730 0.000022641 33 6 0.000143609 -0.000135472 -0.000069971 34 6 0.000229764 0.000134116 -0.000229540 35 1 -0.000383047 -0.000016964 -0.000034505 36 1 0.000102333 -0.000087058 0.000270014 37 1 0.000142097 -0.000151948 -0.000296001 38 6 0.000358041 -0.000371517 0.000115676 39 1 -0.000004824 0.000019123 0.000002738 40 7 -0.000543000 0.000422450 0.001239738 41 1 -0.000000785 -0.000245543 -0.000079395 42 1 0.000534047 0.000236115 -0.000673649 43 1 -0.000162585 -0.000086677 -0.000118724 44 1 0.000061874 0.000195698 -0.000015110 45 1 0.000001612 0.000001647 -0.000000297 46 6 0.000342521 -0.000261103 0.000052326 47 1 -0.000006894 -0.000001872 -0.000023269 48 1 -0.000001931 0.000001446 0.000001427 49 6 0.000235843 -0.000193560 0.000025588 50 6 0.000131130 -0.000085899 0.000002981 51 1 0.000022358 -0.000012040 -0.000007074 52 1 -0.000053023 -0.000057473 -0.000016932 53 1 -0.000028157 0.000049871 -0.000017310 54 6 0.000224729 -0.000179362 0.000030245 55 1 -0.000008318 -0.000008226 -0.000019531 56 6 0.000032476 -0.000083964 -0.000005577 57 1 0.000002068 0.000006095 -0.000005575 58 1 0.000003677 0.000002966 0.000005272 59 17 0.000255230 0.000610502 0.000010854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239738 RMS 0.000240377 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 = 0.18781 NET REACTION COORDINATE UP TO THIS POINT = 18.49907 # 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 3.681050 -0.439937 0.837546 2 6 0 2.274498 0.390530 0.519413 3 6 0 2.438614 0.754366 -0.874734 4 6 0 2.319783 -0.320948 -1.858145 5 6 0 3.644973 -1.146531 -1.625934 6 6 0 3.762133 -1.584665 -0.180263 7 1 0 1.529856 -0.409448 0.591646 8 1 0 1.471319 -0.977288 -1.653723 9 1 0 2.285667 0.041853 -2.886906 10 1 0 3.595230 -2.003840 -2.301908 11 1 0 4.505995 -0.548397 -1.938118 12 1 0 2.974740 -2.315070 0.042535 13 6 0 3.538057 -1.029368 2.243800 14 1 0 2.604054 -1.585692 2.361197 15 1 0 4.365007 -1.727572 2.404915 16 1 0 3.600754 -0.273516 3.029994 17 6 0 4.911820 0.466462 0.794195 18 1 0 4.796165 1.332538 1.450535 19 1 0 5.775941 -0.098716 1.151816 20 1 0 5.155962 0.827065 -0.206584 21 6 0 2.978446 2.046352 -1.329572 22 1 0 2.121332 2.624307 -1.704121 23 1 0 3.453663 2.632414 -0.546033 24 1 0 3.649376 1.914736 -2.182913 25 6 0 1.938934 1.491653 1.523807 26 1 0 2.177287 1.132971 2.526077 27 1 0 2.554917 2.381113 1.367030 28 6 0 0.441454 1.863619 1.504816 29 1 0 -0.147705 0.958803 1.675478 30 1 0 0.262421 2.510555 2.371969 31 6 0 -0.874944 2.078680 -0.642048 32 1 0 -1.149501 2.735471 -1.468941 33 6 0 -0.021257 2.588581 0.268326 34 6 0 0.450832 4.014023 0.144762 35 1 0 1.536309 4.116369 0.247440 36 1 0 0.155980 4.461336 -0.806637 37 1 0 0.013922 4.623186 0.943866 38 6 0 -1.604301 0.770302 -0.641718 39 1 0 -1.251582 0.098670 0.146691 40 7 0 6.682924 -3.484804 -0.349345 41 1 0 6.367000 -4.388510 -0.687667 42 1 0 7.390731 -3.164343 -1.003280 43 1 0 7.161100 -3.660699 0.528016 44 1 0 4.721799 -2.107792 -0.053612 45 1 0 -1.420466 0.261906 -1.596744 46 6 0 -3.127410 0.976002 -0.476449 47 1 0 -3.315565 1.435410 0.498237 48 1 0 -3.466255 1.693976 -1.234662 49 6 0 -3.925010 -0.298711 -0.609619 50 6 0 -3.977031 -0.893459 -1.989004 51 1 0 -3.003395 -1.290864 -2.298248 52 1 0 -4.704126 -1.700175 -2.079443 53 1 0 -4.250899 -0.123590 -2.718412 54 6 0 -4.542699 -0.813263 0.466120 55 1 0 -4.480061 -0.269760 1.406738 56 6 0 -5.333490 -2.071995 0.521206 57 1 0 -5.050136 -2.673646 1.385673 58 1 0 -5.234602 -2.682428 -0.373721 59 17 0 -7.103263 -1.747649 0.725616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3391243 0.0874312 0.0788484 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1981.3272906954 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000048 -0.000108 -0.000025 Rot= 1.000000 0.000007 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) = -1298.96896581 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 0.11946590D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87263896D-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 0.000743135 -0.000487433 0.000129133 2 6 -0.000225478 0.000469415 0.000621182 3 6 -0.000405736 0.000411380 -0.000474162 4 6 -0.000380488 0.000554225 -0.000069244 5 6 -0.000521761 0.000292807 -0.000132659 6 6 0.000373269 -0.000174125 -0.000288251 7 1 0.000004865 -0.000006949 -0.000017562 8 1 0.000040877 0.000040859 0.000022583 9 1 -0.000031530 -0.000042980 0.000076412 10 1 -0.000016929 0.000067969 0.000066192 11 1 -0.000071429 -0.000044697 0.000047817 12 1 -0.000061337 -0.000007167 0.000074816 13 6 -0.000530994 0.000417957 0.000520448 14 1 0.000231646 0.000098013 0.000214864 15 1 -0.000219201 0.000079490 -0.000301665 16 1 -0.000028083 -0.000625219 -0.000842535 17 6 -0.001141623 -0.000125428 0.000103162 18 1 0.000149712 0.000021334 0.000144980 19 1 0.000037995 -0.000123959 -0.000014424 20 1 0.000211996 0.000063613 -0.000366166 21 6 -0.000226652 0.000140389 0.000200508 22 1 0.000140104 -0.000137251 -0.000015586 23 1 0.000038886 0.000062889 0.000099975 24 1 0.000116102 0.000021307 -0.000089594 25 6 -0.000167752 0.000068349 0.000173979 26 1 0.000053749 -0.000070537 -0.000029831 27 1 0.000019449 -0.000035799 -0.000020372 28 6 0.000061949 0.000136223 0.000106897 29 1 -0.000031102 -0.000044760 -0.000002211 30 1 0.000008239 0.000034098 0.000039196 31 6 0.000347039 -0.000401875 -0.000103470 32 1 -0.000012497 0.000007372 -0.000012065 33 6 0.000207230 -0.000130241 -0.000030760 34 6 0.000073264 -0.000244661 -0.000344766 35 1 0.000147463 0.000027798 0.000040916 36 1 -0.000017618 0.000014865 -0.000062682 37 1 -0.000073068 0.000055939 0.000076352 38 6 0.000351843 -0.000377722 0.000137031 39 1 0.000003153 0.000007844 -0.000004908 40 7 0.000183750 -0.000114417 -0.000481319 41 1 0.000107218 0.000586745 0.000175865 42 1 -0.000584442 -0.000225919 0.000667229 43 1 0.000109719 0.000095685 0.000000942 44 1 -0.000170579 -0.000147804 -0.000041450 45 1 -0.000007056 -0.000001807 0.000001275 46 6 0.000349632 -0.000278414 0.000004342 47 1 0.000002732 0.000011513 0.000018527 48 1 -0.000011084 0.000013020 -0.000012484 49 6 0.000201426 -0.000234882 -0.000010748 50 6 0.000017259 -0.000166004 -0.000155567 51 1 -0.000143354 0.000063299 0.000031189 52 1 0.000161074 0.000164040 0.000025349 53 1 0.000051543 -0.000133815 0.000079124 54 6 0.000217057 -0.000187745 -0.000006513 55 1 0.000007834 0.000012948 0.000029152 56 6 0.000039929 -0.000064935 -0.000005464 57 1 0.000000016 -0.000001459 0.000002927 58 1 -0.000001646 -0.000001706 -0.000002913 59 17 0.000270281 0.000598328 0.000007010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141623 RMS 0.000243848 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 = 0.18635 NET REACTION COORDINATE UP TO THIS POINT = 18.68542 # 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 3.680744 -0.443289 0.836249 2 6 0 2.272017 0.393236 0.520569 3 6 0 2.433721 0.759241 -0.874188 4 6 0 2.313850 -0.315479 -1.857154 5 6 0 3.638636 -1.142660 -1.628137 6 6 0 3.760079 -1.585904 -0.184029 7 1 0 1.526694 -0.406278 0.591956 8 1 0 1.465544 -0.970785 -1.650413 9 1 0 2.276623 0.046091 -2.885406 10 1 0 3.586406 -1.997837 -2.306356 11 1 0 4.499255 -0.544528 -1.940613 12 1 0 2.970127 -2.313976 0.039033 13 6 0 3.533362 -1.030028 2.241858 14 1 0 2.599976 -1.586154 2.363273 15 1 0 4.360726 -1.727937 2.401533 16 1 0 3.596053 -0.272652 3.022212 17 6 0 4.908751 0.463563 0.793509 18 1 0 4.799723 1.327161 1.455200 19 1 0 5.773577 -0.105805 1.145342 20 1 0 5.153804 0.826913 -0.207387 21 6 0 2.977787 2.049970 -1.327344 22 1 0 2.125209 2.628548 -1.709954 23 1 0 3.449247 2.636419 -0.541791 24 1 0 3.654635 1.915808 -2.176511 25 6 0 1.938926 1.492232 1.527070 26 1 0 2.177056 1.130571 2.528401 27 1 0 2.556672 2.380719 1.371898 28 6 0 0.442130 1.865814 1.507380 29 1 0 -0.148095 0.962132 1.680942 30 1 0 0.263873 2.516316 2.372144 31 6 0 -0.869284 2.072847 -0.643454 32 1 0 -1.141424 2.726220 -1.473933 33 6 0 -0.018309 2.586509 0.267641 34 6 0 0.452881 4.011850 0.140391 35 1 0 1.537958 4.115986 0.247810 36 1 0 0.161664 4.454907 -0.814323 37 1 0 0.011205 4.623854 0.935026 38 6 0 -1.599008 0.764679 -0.639762 39 1 0 -1.247104 0.095330 0.150999 40 7 0 6.680666 -3.481977 -0.345728 41 1 0 6.364811 -4.383673 -0.684191 42 1 0 7.385192 -3.157560 -0.998254 43 1 0 7.160361 -3.655689 0.531163 44 1 0 4.717575 -2.112901 -0.060755 45 1 0 -1.414657 0.253042 -1.592992 46 6 0 -3.122154 0.972133 -0.476013 47 1 0 -3.310189 1.432086 0.498471 48 1 0 -3.459264 1.690437 -1.234719 49 6 0 -3.921740 -0.301408 -0.609554 50 6 0 -3.975878 -0.894593 -1.989436 51 1 0 -3.001826 -1.287760 -2.302005 52 1 0 -4.699727 -1.703873 -2.078567 53 1 0 -4.254623 -0.125180 -2.717139 54 6 0 -4.539310 -0.815821 0.466326 55 1 0 -4.474365 -0.273378 1.407542 56 6 0 -5.332821 -2.072893 0.521053 57 1 0 -5.050796 -2.675531 1.385281 58 1 0 -5.235484 -2.683243 -0.374113 59 17 0 -7.101878 -1.744666 0.725648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3394325 0.0875140 0.0789325 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1981.9514746078 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000089 -0.000036 -0.000049 Rot= 1.000000 0.000008 0.000000 -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) = -1298.96904244 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 0.11799279D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87741255D-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 -0.001174177 0.000505900 -0.000371872 2 6 0.000039879 -0.000136973 -0.000446127 3 6 0.000105164 0.000308840 0.000852373 4 6 -0.000475638 -0.000003991 0.000270156 5 6 -0.000449001 0.000126356 -0.000225113 6 6 -0.001148999 0.000304910 -0.000318070 7 1 0.000067809 0.000021767 0.000033380 8 1 -0.000126139 -0.000157850 -0.000014701 9 1 0.000098642 0.000187629 -0.000405587 10 1 0.000057260 -0.000043710 -0.000009751 11 1 0.000072271 0.000021105 -0.000028335 12 1 0.000144272 -0.000000914 -0.000037156 13 6 0.000116336 -0.001040765 -0.000705085 14 1 0.000099797 0.000090553 -0.000221921 15 1 -0.000198974 0.000006030 0.000215291 16 1 0.000319540 0.000495115 0.000858540 17 6 0.000852372 -0.000084794 -0.000132081 18 1 -0.000124563 -0.000307431 -0.000217830 19 1 -0.000194678 0.000207157 -0.000042224 20 1 -0.000248539 -0.000064355 0.000371797 21 6 0.000072935 0.000187214 -0.000187265 22 1 -0.000002560 0.000006345 -0.000038209 23 1 0.000015063 0.000032022 0.000040206 24 1 -0.000090596 0.000012496 0.000238881 25 6 0.000124701 -0.000092255 0.000212686 26 1 -0.000085448 0.000089701 -0.000016160 27 1 -0.000020157 0.000027703 0.000006056 28 6 -0.000038014 0.000223485 0.000201222 29 1 0.000000903 0.000024948 -0.000010495 30 1 -0.000015220 -0.000028351 -0.000017371 31 6 0.000432136 -0.000419654 -0.000105349 32 1 -0.000009532 0.000010453 0.000047223 33 6 0.000127110 -0.000135600 -0.000076834 34 6 0.000118953 -0.000094789 -0.000330945 35 1 -0.000036267 0.000011400 0.000034346 36 1 0.000031223 -0.000010473 0.000039565 37 1 0.000000062 -0.000032971 -0.000033426 38 6 0.000372235 -0.000424647 0.000166248 39 1 -0.000025314 0.000028269 -0.000014884 40 7 -0.000404035 0.000988086 0.001141253 41 1 -0.000143994 -0.000717254 -0.000248500 42 1 0.000431149 0.000163667 -0.000539573 43 1 -0.000068031 -0.000109030 0.000000080 44 1 0.000220060 -0.000014418 0.000055865 45 1 -0.000022784 0.000041106 0.000007892 46 6 0.000369346 -0.000290397 0.000006319 47 1 -0.000026971 0.000012030 -0.000011331 48 1 -0.000020736 -0.000000573 0.000009721 49 6 0.000251999 -0.000174622 0.000010773 50 6 0.000107712 -0.000100114 -0.000029691 51 1 -0.000017693 0.000009339 0.000002484 52 1 -0.000008993 0.000001550 -0.000005334 53 1 -0.000009224 -0.000010111 0.000004665 54 6 0.000234037 -0.000176474 0.000053188 55 1 -0.000023317 -0.000015084 -0.000048111 56 6 0.000040849 -0.000075360 -0.000000299 57 1 0.000002921 0.000010570 -0.000006368 58 1 0.000006113 0.000006477 0.000004404 59 17 0.000276749 0.000600736 0.000011384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174177 RMS 0.000290579 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 = 0.18565 NET REACTION COORDINATE UP TO THIS POINT = 18.87107 # 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 3.675643 -0.441833 0.834477 2 6 0 2.271034 0.394046 0.521709 3 6 0 2.432605 0.762181 -0.871548 4 6 0 2.308189 -0.310631 -1.857865 5 6 0 3.631711 -1.140343 -1.630950 6 6 0 3.752332 -1.583710 -0.187156 7 1 0 1.524589 -0.404276 0.592730 8 1 0 1.457799 -0.964839 -1.653575 9 1 0 2.273278 0.055784 -2.885946 10 1 0 3.578569 -1.994936 -2.309775 11 1 0 4.493009 -0.542883 -1.943248 12 1 0 2.963931 -2.312925 0.035811 13 6 0 3.532897 -1.034718 2.239115 14 1 0 2.597246 -1.587600 2.357472 15 1 0 4.356880 -1.736565 2.396731 16 1 0 3.601179 -0.280855 3.027208 17 6 0 4.907640 0.461916 0.792201 18 1 0 4.796979 1.323826 1.454165 19 1 0 5.771329 -0.107703 1.143716 20 1 0 5.150057 0.826828 -0.207572 21 6 0 2.978595 2.052347 -1.325010 22 1 0 2.129737 2.629930 -1.716239 23 1 0 3.445995 2.640182 -0.537861 24 1 0 3.661836 1.915481 -2.167827 25 6 0 1.938881 1.492202 1.529808 26 1 0 2.175197 1.129482 2.531093 27 1 0 2.557611 2.380347 1.376344 28 6 0 0.442399 1.867719 1.509267 29 1 0 -0.148942 0.965181 1.684911 30 1 0 0.264473 2.520721 2.372167 31 6 0 -0.863971 2.067420 -0.644894 32 1 0 -1.134383 2.718105 -1.477969 33 6 0 -0.015736 2.584721 0.266779 34 6 0 0.454440 4.010090 0.136820 35 1 0 1.538938 4.116591 0.255431 36 1 0 0.171745 4.448211 -0.823289 37 1 0 0.003155 4.624947 0.924808 38 6 0 -1.594262 0.759585 -0.638071 39 1 0 -1.243273 0.092045 0.154535 40 7 0 6.678479 -3.477579 -0.341103 41 1 0 6.365328 -4.383599 -0.675418 42 1 0 7.382074 -3.155647 -0.997636 43 1 0 7.160690 -3.648123 0.535039 44 1 0 4.710802 -2.110785 -0.064136 45 1 0 -1.409886 0.245717 -1.590023 46 6 0 -3.117425 0.968518 -0.475796 47 1 0 -3.306007 1.429279 0.498196 48 1 0 -3.453250 1.686763 -1.235096 49 6 0 -3.918390 -0.304127 -0.609433 50 6 0 -3.974423 -0.896127 -1.989658 51 1 0 -2.999573 -1.283578 -2.306297 52 1 0 -4.694043 -1.709033 -2.076982 53 1 0 -4.259910 -0.127668 -2.715572 54 6 0 -4.536167 -0.818172 0.466517 55 1 0 -4.470132 -0.276137 1.407755 56 6 0 -5.332144 -2.073682 0.521187 57 1 0 -5.051356 -2.676872 1.385389 58 1 0 -5.236065 -2.684173 -0.373991 59 17 0 -7.100508 -1.741626 0.725784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3397825 0.0875934 0.0790159 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1982.5646652384 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000063 -0.000103 -0.000023 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) = -1298.96912456 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 0.11933576D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87764222D-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 0.000502435 -0.000409045 0.000158587 2 6 -0.000162555 0.000164145 0.000596972 3 6 -0.000720195 0.000199079 -0.000824777 4 6 -0.000264720 0.000774861 -0.000181615 5 6 -0.000594822 0.000335814 -0.000176972 6 6 0.000244567 -0.000226941 -0.000196550 7 1 -0.000050341 -0.000025059 -0.000062561 8 1 0.000148948 0.000137511 -0.000011679 9 1 -0.000046146 -0.000222406 0.000423793 10 1 -0.000008038 -0.000066369 -0.000004283 11 1 0.000034763 -0.000028702 0.000012891 12 1 -0.000154277 -0.000008262 0.000023560 13 6 -0.000423967 0.000716661 0.000716793 14 1 0.000073462 0.000076117 0.000202706 15 1 0.000021294 -0.000099515 -0.000287353 16 1 -0.000122648 -0.000778271 -0.000967780 17 6 -0.000681486 -0.000392112 -0.000077105 18 1 0.000061088 0.000284739 0.000203268 19 1 0.000100963 -0.000141129 -0.000006174 20 1 0.000156958 0.000118204 -0.000248737 21 6 0.000254745 0.000164399 0.000622318 22 1 -0.000125146 0.000043207 -0.000026911 23 1 -0.000107972 0.000054550 -0.000077941 24 1 0.000124892 -0.000110442 -0.000178555 25 6 -0.000057703 0.000062456 0.000258736 26 1 0.000049213 -0.000048920 0.000006380 27 1 -0.000013663 -0.000016689 -0.000016216 28 6 0.000053421 0.000120537 0.000134966 29 1 0.000006940 0.000015932 -0.000004005 30 1 0.000013210 -0.000006764 -0.000022316 31 6 0.000377335 -0.000394204 -0.000100747 32 1 -0.000011702 0.000014727 -0.000016092 33 6 0.000174721 -0.000151473 -0.000037210 34 6 0.000337925 0.000236121 -0.000175989 35 1 -0.000595303 -0.000023275 -0.000077851 36 1 0.000129523 -0.000093662 0.000350241 37 1 0.000204141 -0.000228316 -0.000393357 38 6 0.000357661 -0.000359860 0.000131470 39 1 -0.000011172 0.000009407 -0.000001643 40 7 -0.000202461 -0.000174166 -0.000022507 41 1 0.000119619 0.000507364 0.000142129 42 1 -0.000160859 -0.000045727 0.000154314 43 1 0.000046362 0.000047993 0.000072652 44 1 -0.000265450 0.000167557 -0.000014096 45 1 -0.000001688 -0.000000840 -0.000004520 46 6 0.000346960 -0.000256633 0.000023056 47 1 -0.000007725 0.000007936 -0.000000685 48 1 -0.000009247 0.000004845 -0.000010599 49 6 0.000240650 -0.000186305 0.000006807 50 6 0.000147246 -0.000057417 0.000034127 51 1 0.000066249 -0.000032755 -0.000010515 52 1 -0.000107037 -0.000117765 -0.000026735 53 1 -0.000037228 0.000079857 -0.000032104 54 6 0.000217516 -0.000186233 -0.000018226 55 1 -0.000005177 0.000022697 0.000026556 56 6 0.000042757 -0.000061211 -0.000003642 57 1 0.000001754 -0.000002369 0.000009217 58 1 -0.000001305 -0.000004137 -0.000001510 59 17 0.000292713 0.000590257 0.000008017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967780 RMS 0.000251894 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 = 0.18409 NET REACTION COORDINATE UP TO THIS POINT = 19.05517 # 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 3.673767 -0.443828 0.833318 2 6 0 2.269598 0.395356 0.523333 3 6 0 2.426823 0.767002 -0.871612 4 6 0 2.302378 -0.304261 -1.857967 5 6 0 3.624697 -1.136721 -1.633446 6 6 0 3.747711 -1.583531 -0.190604 7 1 0 1.521885 -0.402241 0.592762 8 1 0 1.451928 -0.957661 -1.653197 9 1 0 2.265862 0.061136 -2.885223 10 1 0 3.568143 -1.990975 -2.312970 11 1 0 4.487489 -0.541524 -1.946805 12 1 0 2.957345 -2.311196 0.032074 13 6 0 3.530081 -1.037010 2.237348 14 1 0 2.593378 -1.587610 2.357735 15 1 0 4.353373 -1.741795 2.390894 16 1 0 3.600298 -0.284253 3.022060 17 6 0 4.905236 0.459059 0.790968 18 1 0 4.798825 1.320469 1.455721 19 1 0 5.768918 -0.113532 1.138973 20 1 0 5.147952 0.826269 -0.208614 21 6 0 2.978832 2.055725 -1.322055 22 1 0 2.133463 2.635483 -1.719519 23 1 0 3.442656 2.644039 -0.533826 24 1 0 3.666349 1.914418 -2.161604 25 6 0 1.939096 1.492160 1.533291 26 1 0 2.174552 1.127652 2.534193 27 1 0 2.559071 2.379602 1.381002 28 6 0 0.443153 1.869688 1.511463 29 1 0 -0.149461 0.968593 1.689854 30 1 0 0.265968 2.525936 2.371973 31 6 0 -0.858399 2.061640 -0.646332 32 1 0 -1.127277 2.709441 -1.482238 33 6 0 -0.013033 2.582733 0.266066 34 6 0 0.456112 4.008140 0.132630 35 1 0 1.538626 4.115594 0.250096 36 1 0 0.173582 4.444008 -0.827178 37 1 0 0.005459 4.624182 0.917714 38 6 0 -1.588907 0.754005 -0.636295 39 1 0 -1.238928 0.088627 0.158566 40 7 0 6.676617 -3.473917 -0.336545 41 1 0 6.362541 -4.380055 -0.667022 42 1 0 7.378330 -3.153605 -0.995694 43 1 0 7.160387 -3.640420 0.539731 44 1 0 4.705246 -2.110795 -0.069456 45 1 0 -1.404211 0.237268 -1.586658 46 6 0 -3.112104 0.964512 -0.475638 47 1 0 -3.301179 1.426233 0.497775 48 1 0 -3.446408 1.682541 -1.235788 49 6 0 -3.914621 -0.307176 -0.609302 50 6 0 -3.973153 -0.897682 -1.990119 51 1 0 -2.998209 -1.282994 -2.310131 52 1 0 -4.692053 -1.712014 -2.077122 53 1 0 -4.262316 -0.127988 -2.713829 54 6 0 -4.532769 -0.820681 0.466691 55 1 0 -4.465516 -0.279028 1.408078 56 6 0 -5.331376 -2.074545 0.521265 57 1 0 -5.051970 -2.678369 1.385479 58 1 0 -5.236645 -2.685218 -0.373930 59 17 0 -7.098991 -1.738378 0.725824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3401078 0.0876775 0.0791033 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1983.1907710356 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000102 -0.000074 -0.000058 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) = -1298.96920755 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 0.11751304D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87991964D-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 -0.000623833 0.000287779 -0.000141667 2 6 -0.000351922 0.000041481 -0.000534644 3 6 0.000353528 0.000292374 0.001111893 4 6 -0.000519896 0.000080297 -0.000031725 5 6 -0.000320655 0.000068532 -0.000254909 6 6 -0.000702518 0.000246602 -0.000279470 7 1 0.000020341 0.000089643 0.000067751 8 1 -0.000053222 -0.000070751 0.000016861 9 1 0.000039047 0.000110343 -0.000229318 10 1 0.000002012 0.000140556 0.000064493 11 1 -0.000166518 -0.000030449 0.000051762 12 1 0.000125746 0.000006939 -0.000001125 13 6 0.000060653 -0.000957229 -0.000775503 14 1 0.000066864 0.000025261 0.000013911 15 1 -0.000392158 0.000270345 0.000035539 16 1 0.000229046 0.000401497 0.000628791 17 6 0.000279080 -0.000002470 -0.000011117 18 1 -0.000034654 -0.000237235 -0.000114378 19 1 -0.000000593 0.000068855 -0.000021362 20 1 -0.000090535 -0.000052698 0.000102723 21 6 -0.000450597 0.000247557 -0.000343720 22 1 0.000304406 -0.000176371 -0.000004052 23 1 0.000122923 0.000031845 0.000166571 24 1 -0.000102531 0.000116118 0.000166624 25 6 -0.000020212 -0.000053318 0.000111555 26 1 -0.000007742 0.000005355 -0.000010809 27 1 0.000011905 0.000016742 0.000007156 28 6 0.000048969 0.000152571 0.000181692 29 1 0.000001205 -0.000011335 -0.000004992 30 1 -0.000015862 0.000002494 -0.000004519 31 6 0.000341924 -0.000390536 -0.000121132 32 1 0.000011487 -0.000008518 0.000021583 33 6 0.000214421 -0.000097909 -0.000046838 34 6 -0.000147992 -0.000605592 -0.000421172 35 1 0.000684600 0.000041021 0.000136179 36 1 -0.000146175 0.000111967 -0.000415718 37 1 -0.000281328 0.000285881 0.000438126 38 6 0.000346893 -0.000388919 0.000138776 39 1 -0.000004319 0.000015441 -0.000014501 40 7 -0.000008498 0.000522871 0.000380252 41 1 -0.000049576 -0.000165717 -0.000027580 42 1 -0.000093406 -0.000035926 0.000132857 43 1 -0.000048893 0.000010692 -0.000144283 44 1 0.000179842 -0.000221505 -0.000018031 45 1 -0.000004167 0.000011037 0.000010695 46 6 0.000341168 -0.000271177 -0.000009702 47 1 0.000001344 0.000010791 0.000015147 48 1 -0.000012093 0.000015519 -0.000011929 49 6 0.000193201 -0.000238507 -0.000023462 50 6 0.000008306 -0.000172267 -0.000142322 51 1 -0.000127506 0.000057458 0.000033701 52 1 0.000155999 0.000161314 0.000031275 53 1 0.000058073 -0.000124529 0.000064240 54 6 0.000217952 -0.000176194 -0.000004792 55 1 0.000005779 0.000014109 0.000026933 56 6 0.000045235 -0.000053307 0.000004009 57 1 0.000000873 0.000002280 0.000002887 58 1 0.000000366 -0.000001125 -0.000004628 59 17 0.000304217 0.000580018 0.000005421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111893 RMS 0.000244513 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 = 0.18590 NET REACTION COORDINATE UP TO THIS POINT = 19.24107 # 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 3.669915 -0.443386 0.831493 2 6 0 2.265607 0.396926 0.523222 3 6 0 2.426055 0.769970 -0.868130 4 6 0 2.296570 -0.299415 -1.857809 5 6 0 3.617822 -1.133914 -1.636199 6 6 0 3.741841 -1.582444 -0.194043 7 1 0 1.516857 -0.399014 0.593142 8 1 0 1.444643 -0.951303 -1.653508 9 1 0 2.260082 0.069439 -2.884449 10 1 0 3.560541 -1.985958 -2.317594 11 1 0 4.479486 -0.537635 -1.948509 12 1 0 2.951594 -2.309884 0.028830 13 6 0 3.527004 -1.039060 2.234476 14 1 0 2.588559 -1.586606 2.356911 15 1 0 4.347423 -1.746072 2.386049 16 1 0 3.602950 -0.287711 3.023541 17 6 0 4.904660 0.456663 0.790070 18 1 0 4.799269 1.315455 1.457286 19 1 0 5.767733 -0.118265 1.135331 20 1 0 5.145526 0.826423 -0.208640 21 6 0 2.978464 2.058604 -1.319388 22 1 0 2.138079 2.635970 -1.726868 23 1 0 3.438597 2.648430 -0.529176 24 1 0 3.672967 1.915732 -2.152713 25 6 0 1.938745 1.492131 1.535581 26 1 0 2.174105 1.125073 2.535616 27 1 0 2.560303 2.378770 1.384838 28 6 0 0.443727 1.871526 1.513937 29 1 0 -0.149806 0.971380 1.694449 30 1 0 0.266747 2.530657 2.372291 31 6 0 -0.852473 2.055699 -0.647772 32 1 0 -1.118825 2.700443 -1.486880 33 6 0 -0.009862 2.580497 0.265378 34 6 0 0.457930 4.005901 0.128878 35 1 0 1.540829 4.116475 0.259007 36 1 0 0.183987 4.436019 -0.837617 37 1 0 -0.004162 4.625542 0.907228 38 6 0 -1.583683 0.748459 -0.634625 39 1 0 -1.234644 0.084964 0.162171 40 7 0 6.673708 -3.469903 -0.332681 41 1 0 6.362209 -4.376244 -0.664265 42 1 0 7.374495 -3.146674 -0.990181 43 1 0 7.157879 -3.636271 0.542937 44 1 0 4.698977 -2.112656 -0.074889 45 1 0 -1.398823 0.229141 -1.583531 46 6 0 -3.106903 0.960730 -0.475410 47 1 0 -3.295984 1.423138 0.497739 48 1 0 -3.439704 1.679005 -1.236059 49 6 0 -3.911270 -0.309883 -0.609299 50 6 0 -3.971698 -0.899204 -1.990409 51 1 0 -2.996786 -1.282575 -2.312258 52 1 0 -4.689114 -1.714611 -2.076551 53 1 0 -4.263099 -0.129676 -2.713105 54 6 0 -4.529269 -0.823053 0.466936 55 1 0 -4.460088 -0.282082 1.408705 56 6 0 -5.330440 -2.075293 0.521408 57 1 0 -5.052326 -2.679755 1.385584 58 1 0 -5.237055 -2.686081 -0.373856 59 17 0 -7.097291 -1.735269 0.725974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3405143 0.0877680 0.0791970 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1983.9171110577 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000081 -0.000056 -0.000019 Rot= 1.000000 -0.000001 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) = -1298.96928296 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 0.11813667D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88417328D-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 0.000094807 -0.000400465 -0.000168954 2 6 0.000488295 0.000211812 0.001036340 3 6 -0.001019033 0.000357712 -0.001323213 4 6 -0.000154403 0.000559822 0.000193688 5 6 -0.000717613 0.000329796 -0.000072565 6 6 -0.000224591 -0.000127585 -0.000217981 7 1 -0.000014460 -0.000191801 -0.000102741 8 1 0.000035052 0.000055920 0.000002744 9 1 0.000011843 -0.000058384 0.000144335 10 1 0.000032671 -0.000182334 -0.000065972 11 1 0.000269931 0.000041844 -0.000088640 12 1 -0.000081468 -0.000004398 -0.000004022 13 6 -0.000360919 0.000449909 0.000681340 14 1 0.000155306 0.000115037 -0.000058817 15 1 0.000106081 -0.000212826 -0.000082501 16 1 -0.000031542 -0.000562487 -0.000682374 17 6 -0.000556511 -0.000279098 -0.000129742 18 1 0.000067461 0.000163796 0.000108984 19 1 -0.000062825 -0.000044526 -0.000024936 20 1 0.000062616 0.000028272 -0.000061429 21 6 0.000850702 0.000051058 0.000649572 22 1 -0.000372487 0.000194890 -0.000018024 23 1 -0.000227160 -0.000030479 -0.000263897 24 1 0.000018535 -0.000105482 0.000028125 25 6 0.000061417 0.000013949 0.000342777 26 1 -0.000038702 0.000024750 -0.000016287 27 1 -0.000021400 -0.000018489 -0.000019311 28 6 -0.000104975 0.000174272 0.000096667 29 1 -0.000010924 0.000046971 0.000010347 30 1 0.000018780 -0.000019129 -0.000018151 31 6 0.000451121 -0.000317358 -0.000034781 32 1 0.000007689 -0.000020457 0.000027929 33 6 0.000004349 -0.000175524 -0.000115968 34 6 0.000329405 0.000422030 -0.000092028 35 1 -0.000739553 -0.000028377 -0.000119075 36 1 0.000192767 -0.000145456 0.000463110 37 1 0.000299006 -0.000339933 -0.000516655 38 6 0.000340862 -0.000354774 0.000099400 39 1 -0.000012034 0.000006331 0.000006544 40 7 -0.000447191 0.000553740 0.000661363 41 1 -0.000103148 -0.000335228 -0.000141426 42 1 0.000311494 0.000160252 -0.000415662 43 1 0.000030561 -0.000051037 0.000227233 44 1 -0.000165599 0.000228454 0.000061599 45 1 -0.000001370 0.000003664 0.000006432 46 6 0.000334400 -0.000250268 0.000008582 47 1 -0.000010555 -0.000006156 -0.000021025 48 1 0.000003537 -0.000010734 0.000010789 49 6 0.000233883 -0.000145691 0.000032574 50 6 0.000092071 -0.000165733 -0.000043747 51 1 -0.000029651 0.000004144 -0.000010346 52 1 0.000043400 0.000055390 0.000000042 53 1 -0.000003280 -0.000024444 0.000009988 54 6 0.000218683 -0.000146977 0.000045900 55 1 -0.000011219 -0.000019022 -0.000040912 56 6 0.000056413 -0.000053892 0.000006717 57 1 0.000002474 -0.000002224 0.000000058 58 1 0.000002026 0.000000576 -0.000000402 59 17 0.000294978 0.000576376 0.000008404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323213 RMS 0.000282266 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 = 0.18676 NET REACTION COORDINATE UP TO THIS POINT = 19.42782 # 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 3.667342 -0.445213 0.830360 2 6 0 2.268112 0.397948 0.526508 3 6 0 2.419879 0.775138 -0.869330 4 6 0 2.291148 -0.293444 -1.858015 5 6 0 3.610945 -1.130865 -1.638419 6 6 0 3.735885 -1.581937 -0.197149 7 1 0 1.517926 -0.398076 0.593605 8 1 0 1.438730 -0.944417 -1.653564 9 1 0 2.254457 0.075075 -2.884329 10 1 0 3.550347 -1.983274 -2.320001 11 1 0 4.475289 -0.537874 -1.952342 12 1 0 2.944885 -2.308830 0.025266 13 6 0 3.526026 -1.043038 2.232889 14 1 0 2.585860 -1.587364 2.354634 15 1 0 4.344184 -1.754230 2.380708 16 1 0 3.605382 -0.293737 3.020764 17 6 0 4.901261 0.454134 0.788136 18 1 0 4.800670 1.312554 1.457870 19 1 0 5.764434 -0.123353 1.129180 20 1 0 5.141302 0.825321 -0.210512 21 6 0 2.979407 2.061657 -1.317348 22 1 0 2.141541 2.641508 -1.730985 23 1 0 3.433727 2.652542 -0.526165 24 1 0 3.678783 1.914382 -2.145842 25 6 0 1.939332 1.492211 1.539672 26 1 0 2.171955 1.124489 2.540017 27 1 0 2.561655 2.378593 1.390581 28 6 0 0.443944 1.873375 1.515484 29 1 0 -0.150885 0.974766 1.698722 30 1 0 0.267848 2.535298 2.371773 31 6 0 -0.847421 2.050528 -0.649237 32 1 0 -1.111943 2.692387 -1.491018 33 6 0 -0.007829 2.578881 0.264557 34 6 0 0.458958 4.004420 0.125514 35 1 0 1.539663 4.116647 0.262159 36 1 0 0.191540 4.430521 -0.843835 37 1 0 -0.008644 4.625901 0.897547 38 6 0 -1.578917 0.743508 -0.633136 39 1 0 -1.230902 0.082030 0.165780 40 7 0 6.671707 -3.465820 -0.328151 41 1 0 6.360585 -4.376988 -0.651584 42 1 0 7.371197 -3.147928 -0.991917 43 1 0 7.158079 -3.625155 0.548448 44 1 0 4.692904 -2.111341 -0.078841 45 1 0 -1.393629 0.221575 -1.580487 46 6 0 -3.102197 0.957233 -0.475549 47 1 0 -3.291799 1.420595 0.497002 48 1 0 -3.433511 1.675254 -1.237027 49 6 0 -3.907959 -0.312484 -0.609309 50 6 0 -3.969940 -0.901104 -1.990592 51 1 0 -2.994466 -1.279643 -2.315840 52 1 0 -4.683404 -1.719576 -2.074877 53 1 0 -4.267042 -0.132864 -2.712026 54 6 0 -4.526209 -0.825176 0.467028 55 1 0 -4.455925 -0.284538 1.408805 56 6 0 -5.329676 -2.075950 0.521558 57 1 0 -5.052798 -2.680878 1.385808 58 1 0 -5.237463 -2.687003 -0.373637 59 17 0 -7.095896 -1.732320 0.725970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3407684 0.0878465 0.0792780 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1984.4395631940 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000074 -0.000122 -0.000038 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) = -1298.96935568 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 0.11605704D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88255777D-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 -0.000491658 0.000463430 0.000091757 2 6 -0.001092992 -0.000072379 -0.001192114 3 6 0.000778101 0.000112937 0.001814466 4 6 -0.000645305 0.000199948 -0.000294487 5 6 -0.000234685 0.000089165 -0.000251926 6 6 -0.000272307 0.000081742 -0.000229899 7 1 0.000051312 0.000313844 0.000118643 8 1 -0.000044638 -0.000080735 -0.000027415 9 1 -0.000026979 0.000034568 -0.000156569 10 1 -0.000045534 0.000167216 0.000077996 11 1 -0.000275480 -0.000056673 0.000104735 12 1 0.000025112 0.000008764 0.000015460 13 6 -0.000136288 -0.000599869 -0.000607396 14 1 0.000040140 0.000025349 0.000100302 15 1 -0.000120442 0.000085276 0.000003675 16 1 0.000094234 0.000230466 0.000356381 17 6 0.000525810 -0.000101455 0.000025087 18 1 -0.000078091 -0.000321705 -0.000194245 19 1 0.000041849 0.000095020 0.000022283 20 1 -0.000077340 0.000024411 0.000059249 21 6 -0.001122259 0.000462676 -0.000398804 22 1 0.000579815 -0.000313291 0.000036619 23 1 0.000264817 0.000108137 0.000352316 24 1 -0.000031319 0.000076305 -0.000042757 25 6 -0.000109789 -0.000019502 0.000040644 26 1 0.000044471 -0.000028744 0.000021605 27 1 0.000007935 0.000017343 0.000032647 28 6 0.000229690 0.000078781 0.000221194 29 1 0.000013763 -0.000032068 -0.000017732 30 1 -0.000020302 0.000023442 -0.000000418 31 6 0.000287862 -0.000479464 -0.000214937 32 1 -0.000016916 0.000021402 -0.000021109 33 6 0.000375503 -0.000100961 0.000063382 34 6 0.000085864 -0.000178412 -0.000358225 35 1 0.000011284 0.000012285 0.000022588 36 1 -0.000004612 -0.000003894 0.000057585 37 1 -0.000015853 0.000017912 -0.000011459 38 6 0.000342621 -0.000371912 0.000146216 39 1 -0.000002254 0.000019012 -0.000010965 40 7 0.000093884 -0.000440101 -0.000102543 41 1 0.000253623 0.000848957 0.000268238 42 1 -0.000450934 -0.000227841 0.000587078 43 1 -0.000106891 0.000148162 -0.000422500 44 1 0.000046163 -0.000166009 -0.000055454 45 1 -0.000005888 0.000002721 -0.000006153 46 6 0.000329591 -0.000234093 -0.000011025 47 1 -0.000000966 0.000007452 0.000002289 48 1 -0.000010270 0.000004592 -0.000006325 49 6 0.000247656 -0.000175556 0.000004540 50 6 0.000216614 -0.000074004 0.000063946 51 1 0.000078783 -0.000035865 -0.000014147 52 1 -0.000149140 -0.000155440 -0.000038586 53 1 -0.000057224 0.000108339 -0.000046946 54 6 0.000216343 -0.000146468 -0.000007458 55 1 -0.000003110 0.000011947 0.000015052 56 6 0.000048863 -0.000055919 0.000012429 57 1 -0.000000297 0.000004835 -0.000001713 58 1 -0.000002029 -0.000000674 -0.000000556 59 17 0.000320088 0.000566600 0.000005465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814466 RMS 0.000297631 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 = 0.18481 NET REACTION COORDINATE UP TO THIS POINT = 19.61263 # 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 3.664215 -0.444522 0.828676 2 6 0 2.261272 0.399930 0.524953 3 6 0 2.420231 0.777687 -0.864885 4 6 0 2.285652 -0.288353 -1.858371 5 6 0 3.604069 -1.128556 -1.641116 6 6 0 3.730910 -1.581066 -0.200351 7 1 0 1.510724 -0.393970 0.593662 8 1 0 1.430822 -0.937324 -1.655717 9 1 0 2.248983 0.084451 -2.883820 10 1 0 3.540962 -1.979229 -2.324029 11 1 0 4.467253 -0.535146 -1.955042 12 1 0 2.938088 -2.306079 0.022419 13 6 0 3.523270 -1.045245 2.230057 14 1 0 2.581528 -1.586192 2.353413 15 1 0 4.339029 -1.760276 2.374751 16 1 0 3.607866 -0.297901 3.021007 17 6 0 4.901817 0.451688 0.787396 18 1 0 4.800220 1.306965 1.458823 19 1 0 5.764010 -0.127300 1.127497 20 1 0 5.140217 0.825737 -0.210239 21 6 0 2.978544 2.064959 -1.313996 22 1 0 2.146856 2.642351 -1.737340 23 1 0 3.431225 2.656893 -0.520669 24 1 0 3.684002 1.915782 -2.137365 25 6 0 1.938434 1.492118 1.541521 26 1 0 2.171218 1.120714 2.540742 27 1 0 2.563012 2.377398 1.394874 28 6 0 0.444689 1.875527 1.518189 29 1 0 -0.151216 0.978115 1.703986 30 1 0 0.269132 2.540793 2.371988 31 6 0 -0.841764 2.044855 -0.650609 32 1 0 -1.103586 2.683379 -1.495903 33 6 0 -0.004918 2.576882 0.264106 34 6 0 0.461044 4.002184 0.121393 35 1 0 1.540594 4.115538 0.257051 36 1 0 0.193329 4.425914 -0.847868 37 1 0 -0.006130 4.625065 0.891008 38 6 0 -1.573800 0.738206 -0.631219 39 1 0 -1.226956 0.079132 0.170264 40 7 0 6.669293 -3.462599 -0.324085 41 1 0 6.359020 -4.370564 -0.649650 42 1 0 7.367004 -3.140749 -0.985019 43 1 0 7.156048 -3.621688 0.551287 44 1 0 4.686510 -2.113533 -0.083849 45 1 0 -1.387736 0.212786 -1.576580 46 6 0 -3.097129 0.953712 -0.475567 47 1 0 -3.286942 1.418096 0.496408 48 1 0 -3.426549 1.671428 -1.238098 49 6 0 -3.904399 -0.315109 -0.609170 50 6 0 -3.968517 -0.902621 -1.990919 51 1 0 -2.992703 -1.277264 -2.320246 52 1 0 -4.679660 -1.723648 -2.074376 53 1 0 -4.271169 -0.134015 -2.710093 54 6 0 -4.523012 -0.827177 0.467263 55 1 0 -4.451201 -0.287051 1.409242 56 6 0 -5.328775 -2.076531 0.521745 57 1 0 -5.053047 -2.682065 1.385933 58 1 0 -5.237781 -2.687687 -0.373512 59 17 0 -7.094333 -1.729645 0.726152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3411429 0.0879323 0.0793649 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1985.1407287876 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000099 -0.000033 -0.000048 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) = -1298.96942240 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 0.11634479D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88914550D-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 0.000177585 -0.000675311 -0.000278164 2 6 0.001036531 0.000206135 0.001552883 3 6 -0.001419539 0.000427769 -0.001866443 4 6 -0.000105481 0.000664394 0.000336208 5 6 -0.000764372 0.000236582 -0.000305740 6 6 -0.000838552 0.000127397 -0.000236348 7 1 -0.000113316 -0.000365598 -0.000146886 8 1 0.000172378 0.000125981 0.000042534 9 1 0.000071345 -0.000127022 0.000278497 10 1 0.000124591 -0.000099104 0.000000609 11 1 0.000230333 0.000004376 -0.000063324 12 1 0.000101704 -0.000007911 -0.000010592 13 6 -0.000032189 0.000042676 0.000153970 14 1 -0.000046800 -0.000001345 0.000043068 15 1 -0.000221530 0.000229808 -0.000124120 16 1 -0.000001266 -0.000264416 -0.000273316 17 6 -0.000832462 -0.000414252 -0.000269239 18 1 0.000111961 0.000485581 0.000304645 19 1 0.000008706 -0.000114640 -0.000031188 20 1 0.000119387 0.000012819 -0.000076998 21 6 0.001307010 -0.000014307 0.000891071 22 1 -0.000584844 0.000261613 -0.000029293 23 1 -0.000328831 -0.000156969 -0.000488769 24 1 0.000023027 -0.000069543 0.000088038 25 6 0.000121874 -0.000005771 0.000430777 26 1 -0.000038031 0.000023078 -0.000099526 27 1 -0.000049302 -0.000048060 -0.000067204 28 6 -0.000221990 0.000283622 0.000089250 29 1 -0.000031992 0.000016442 0.000002948 30 1 0.000009730 -0.000028307 0.000013869 31 6 0.000503848 -0.000330493 0.000007317 32 1 -0.000014289 0.000003315 0.000070665 33 6 -0.000037221 -0.000154731 -0.000206106 34 6 -0.000098459 -0.000650749 -0.000379514 35 1 0.000742967 0.000044190 0.000149699 36 1 -0.000169960 0.000146015 -0.000536522 37 1 -0.000347968 0.000358123 0.000528826 38 6 0.000391035 -0.000435705 0.000158241 39 1 -0.000031164 0.000038754 -0.000021684 40 7 -0.000445508 0.001255538 0.000948552 41 1 -0.000277290 -0.001015919 -0.000313190 42 1 0.000470645 0.000231158 -0.000607834 43 1 0.000032361 -0.000148035 0.000294756 44 1 0.000085911 0.000038900 0.000069580 45 1 -0.000037318 0.000053852 0.000020788 46 6 0.000400507 -0.000315063 -0.000043247 47 1 -0.000028951 0.000029251 0.000007993 48 1 -0.000036582 0.000019707 -0.000000619 49 6 0.000230970 -0.000221356 -0.000047548 50 6 0.000066493 -0.000091918 -0.000065170 51 1 -0.000034414 0.000036952 0.000042995 52 1 0.000012519 0.000012446 0.000012350 53 1 0.000028293 -0.000036547 0.000021280 54 6 0.000235813 -0.000171582 0.000001411 55 1 -0.000021383 0.000014850 0.000003108 56 6 0.000067627 -0.000055137 0.000008698 57 1 0.000004445 0.000008900 -0.000000076 58 1 0.000006169 0.000005948 0.000005426 59 17 0.000315235 0.000573619 0.000008606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001866443 RMS 0.000382679 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 = 0.18382 NET REACTION COORDINATE UP TO THIS POINT = 19.79646 # 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 3.661698 -0.446505 0.827425 2 6 0 2.264130 0.400000 0.528304 3 6 0 2.413934 0.782181 -0.866412 4 6 0 2.281032 -0.282970 -1.858068 5 6 0 3.598023 -1.125554 -1.643396 6 6 0 3.724734 -1.580525 -0.203279 7 1 0 1.510921 -0.393567 0.593765 8 1 0 1.426213 -0.930912 -1.654651 9 1 0 2.243674 0.089151 -2.882886 10 1 0 3.533165 -1.975512 -2.327197 11 1 0 4.462872 -0.534016 -1.957460 12 1 0 2.932300 -2.305755 0.018906 13 6 0 3.521095 -1.047189 2.228524 14 1 0 2.577121 -1.584809 2.354484 15 1 0 4.334382 -1.764459 2.369903 16 1 0 3.610271 -0.300949 3.019177 17 6 0 4.899082 0.448704 0.785899 18 1 0 4.803727 1.304426 1.460372 19 1 0 5.761272 -0.133816 1.121211 20 1 0 5.137535 0.824767 -0.211398 21 6 0 2.980039 2.067246 -1.311564 22 1 0 2.150691 2.646333 -1.742347 23 1 0 3.424903 2.660960 -0.517391 24 1 0 3.691790 1.914460 -2.128965 25 6 0 1.939100 1.491622 1.545147 26 1 0 2.169804 1.119453 2.544258 27 1 0 2.564275 2.376464 1.399444 28 6 0 0.444963 1.877503 1.519847 29 1 0 -0.152752 0.982023 1.708891 30 1 0 0.270935 2.545999 2.371480 31 6 0 -0.836783 2.039886 -0.651789 32 1 0 -1.096426 2.675358 -1.499924 33 6 0 -0.002498 2.575310 0.263227 34 6 0 0.462076 4.000802 0.117759 35 1 0 1.541933 4.117946 0.270129 36 1 0 0.206343 4.417035 -0.860546 37 1 0 -0.020446 4.628481 0.878179 38 6 0 -1.569310 0.733550 -0.629271 39 1 0 -1.223712 0.076937 0.174709 40 7 0 6.666475 -3.458055 -0.320766 41 1 0 6.359905 -4.370579 -0.643199 42 1 0 7.365020 -3.137591 -0.983287 43 1 0 7.152233 -3.613528 0.556494 44 1 0 4.680520 -2.114100 -0.088741 45 1 0 -1.382476 0.205230 -1.572759 46 6 0 -3.092720 0.950431 -0.475916 47 1 0 -3.283377 1.416216 0.495242 48 1 0 -3.420468 1.667635 -1.239649 49 6 0 -3.901391 -0.317572 -0.609292 50 6 0 -3.967373 -0.904033 -1.991307 51 1 0 -2.991071 -1.275009 -2.323451 52 1 0 -4.676269 -1.727377 -2.073951 53 1 0 -4.274308 -0.135286 -2.708718 54 6 0 -4.520109 -0.829046 0.467361 55 1 0 -4.447034 -0.289159 1.409394 56 6 0 -5.327864 -2.077078 0.522092 57 1 0 -5.053239 -2.682711 1.386521 58 1 0 -5.237699 -2.688635 -0.372920 59 17 0 -7.092913 -1.727192 0.726181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3414248 0.0880079 0.0794453 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1985.6411457415 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000061 -0.000053 -0.000012 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) = -1298.96949562 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 0.11387118D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88783283D-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 -0.000637090 0.000567525 0.000023593 2 6 -0.001057624 0.000053652 -0.001058909 3 6 0.000779436 0.000367272 0.001801974 4 6 -0.000743321 0.000190138 -0.000397881 5 6 -0.000491005 0.000235655 0.000007818 6 6 0.000091110 -0.000289718 -0.000406389 7 1 0.000263317 0.000305904 0.000111603 8 1 -0.000085658 -0.000189298 -0.000009431 9 1 0.000008380 0.000045277 -0.000293416 10 1 -0.000020721 -0.000010301 0.000019623 11 1 -0.000032242 -0.000002660 0.000051917 12 1 -0.000082048 -0.000007216 0.000026726 13 6 -0.000363180 -0.000413847 -0.000079592 14 1 0.000293379 0.000135726 -0.000091823 15 1 0.000099892 -0.000192170 0.000144802 16 1 0.000049013 0.000029094 -0.000015332 17 6 0.000400887 0.000095284 0.000074395 18 1 -0.000090624 -0.000510941 -0.000298058 19 1 -0.000050805 0.000120037 0.000001900 20 1 -0.000103254 -0.000067280 0.000088110 21 6 -0.001038705 0.000418858 -0.000555554 22 1 0.000545389 -0.000301225 0.000077759 23 1 0.000277449 0.000104234 0.000393363 24 1 -0.000106715 0.000051275 0.000031330 25 6 -0.000139829 -0.000066241 0.000084778 26 1 0.000014219 0.000021007 0.000084175 27 1 0.000050363 0.000046978 0.000021274 28 6 0.000205664 0.000143636 0.000231426 29 1 0.000018243 -0.000027876 -0.000047331 30 1 0.000000261 -0.000024707 -0.000025682 31 6 0.000386536 -0.000536495 -0.000219345 32 1 -0.000046839 0.000049134 0.000007468 33 6 0.000327594 -0.000128866 0.000079331 34 6 0.000382486 0.000772606 -0.000197612 35 1 -0.001193855 -0.000050611 -0.000181838 36 1 0.000303555 -0.000218396 0.000893725 37 1 0.000569767 -0.000639556 -0.000843744 38 6 0.000403378 -0.000410680 0.000226567 39 1 -0.000022004 0.000023806 -0.000029079 40 7 -0.000222081 -0.000178474 0.000184212 41 1 0.000147168 0.000495533 0.000132284 42 1 -0.000108140 -0.000074282 0.000163655 43 1 -0.000035054 0.000077394 -0.000162583 44 1 -0.000159660 0.000105866 0.000028246 45 1 -0.000030911 0.000029544 -0.000023455 46 6 0.000360961 -0.000253749 -0.000047807 47 1 -0.000025025 0.000014275 0.000005173 48 1 -0.000037573 0.000020765 -0.000000544 49 6 0.000228378 -0.000216075 -0.000017602 50 6 0.000001605 -0.000136587 -0.000125279 51 1 -0.000077175 0.000031367 0.000026944 52 1 0.000122338 0.000130551 0.000025318 53 1 0.000047624 -0.000116063 0.000047909 54 6 0.000242956 -0.000144283 0.000013191 55 1 -0.000019398 0.000011770 -0.000001234 56 6 0.000053464 -0.000039627 0.000025606 57 1 0.000006874 -0.000005036 0.000011190 58 1 -0.000000952 -0.000010325 -0.000018867 59 17 0.000339797 0.000568424 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801974 RMS 0.000328443 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 = 0.18125 NET REACTION COORDINATE UP TO THIS POINT = 19.97770 # 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 3.657938 -0.446614 0.825835 2 6 0 2.260131 0.402674 0.528321 3 6 0 2.413311 0.786078 -0.862786 4 6 0 2.274984 -0.277503 -1.858437 5 6 0 3.590620 -1.123014 -1.645663 6 6 0 3.719492 -1.580504 -0.206713 7 1 0 1.507813 -0.390030 0.594336 8 1 0 1.418889 -0.924284 -1.655379 9 1 0 2.237901 0.096966 -2.882975 10 1 0 3.523736 -1.971958 -2.330478 11 1 0 4.456210 -0.532547 -1.959701 12 1 0 2.925900 -2.304714 0.015568 13 6 0 3.519164 -1.050794 2.226135 14 1 0 2.574120 -1.585105 2.351949 15 1 0 4.329715 -1.772073 2.364956 16 1 0 3.612701 -0.306449 3.018047 17 6 0 4.897512 0.446198 0.784272 18 1 0 4.802874 1.298557 1.461070 19 1 0 5.759277 -0.138299 1.116574 20 1 0 5.133581 0.824054 -0.212550 21 6 0 2.979258 2.070856 -1.309359 22 1 0 2.155174 2.648033 -1.748582 23 1 0 3.422325 2.665558 -0.513441 24 1 0 3.696356 1.915157 -2.121360 25 6 0 1.938679 1.492262 1.547941 26 1 0 2.168797 1.117914 2.546603 27 1 0 2.565599 2.376324 1.404080 28 6 0 0.445547 1.879494 1.522123 29 1 0 -0.152798 0.984651 1.712447 30 1 0 0.271270 2.550268 2.371823 31 6 0 -0.831106 2.033994 -0.653099 32 1 0 -1.089698 2.666966 -1.503436 33 6 0 0.000192 2.573365 0.262682 34 6 0 0.463658 3.998855 0.114266 35 1 0 1.540692 4.116834 0.265659 36 1 0 0.208921 4.413851 -0.862336 37 1 0 -0.017209 4.625884 0.871908 38 6 0 -1.564196 0.728072 -0.627546 39 1 0 -1.219831 0.073207 0.178286 40 7 0 6.664424 -3.454508 -0.316476 41 1 0 6.357922 -4.367912 -0.635003 42 1 0 7.362171 -3.136172 -0.981030 43 1 0 7.150893 -3.605810 0.560940 44 1 0 4.674612 -2.113841 -0.092683 45 1 0 -1.377421 0.197383 -1.569731 46 6 0 -3.087730 0.946928 -0.476146 47 1 0 -3.279000 1.413813 0.494388 48 1 0 -3.413830 1.664023 -1.240754 49 6 0 -3.898064 -0.320114 -0.609476 50 6 0 -3.965505 -0.905884 -1.991536 51 1 0 -2.988445 -1.271553 -2.326372 52 1 0 -4.669698 -1.732693 -2.072072 53 1 0 -4.277982 -0.139154 -2.708055 54 6 0 -4.516733 -0.831104 0.467439 55 1 0 -4.442498 -0.291440 1.409510 56 6 0 -5.326775 -2.077711 0.522360 57 1 0 -5.053323 -2.683709 1.386936 58 1 0 -5.237825 -2.689646 -0.372567 59 17 0 -7.091161 -1.724209 0.726257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3417428 0.0880981 0.0795345 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1986.3330600965 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000085 -0.000114 -0.000035 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) = -1298.96958098 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 0.11319114D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89196917D-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 0.000086756 -0.000335177 -0.000082936 2 6 0.000362645 -0.000010677 0.000553217 3 6 -0.000872670 0.000079969 -0.000894211 4 6 -0.000078688 0.000572651 0.000418287 5 6 -0.000453431 0.000204994 -0.000358228 6 6 -0.000841843 0.000434080 -0.000080008 7 1 -0.000257897 -0.000178207 -0.000058105 8 1 0.000001871 0.000035921 -0.000004278 9 1 0.000015864 -0.000027476 0.000122048 10 1 0.000032542 -0.000038038 -0.000026949 11 1 -0.000011075 -0.000015437 -0.000017310 12 1 0.000063176 -0.000011378 0.000033888 13 6 -0.000206997 -0.000030820 -0.000290269 14 1 -0.000136626 -0.000057707 0.000076172 15 1 0.000053886 0.000036250 -0.000056666 16 1 -0.000015079 0.000013938 0.000055229 17 6 -0.000203702 -0.000510620 -0.000199281 18 1 0.000036509 0.000243574 0.000105004 19 1 -0.000015210 0.000018565 0.000020691 20 1 0.000049878 0.000086912 -0.000023613 21 6 0.000535827 0.000245526 0.000681680 22 1 -0.000221570 0.000117694 -0.000017167 23 1 -0.000149373 -0.000063219 -0.000259319 24 1 0.000045552 -0.000047280 -0.000074126 25 6 0.000084446 0.000007508 0.000290721 26 1 -0.000003453 -0.000006211 -0.000045744 27 1 -0.000034976 -0.000000845 -0.000019148 28 6 -0.000050441 0.000160484 0.000126931 29 1 0.000011218 0.000018934 0.000008070 30 1 -0.000010045 -0.000017842 -0.000013309 31 6 0.000395208 -0.000351670 -0.000007139 32 1 0.000000711 0.000024470 -0.000014866 33 6 0.000111285 -0.000140564 -0.000124244 34 6 0.000022079 -0.000724217 -0.000386186 35 1 0.000637214 0.000034531 0.000123243 36 1 -0.000179610 0.000144607 -0.000483033 37 1 -0.000377559 0.000416418 0.000518607 38 6 0.000326215 -0.000360273 0.000115459 39 1 -0.000017567 0.000005667 -0.000000207 40 7 -0.000100190 0.000261513 0.000112269 41 1 0.000042430 0.000133708 0.000038519 42 1 -0.000185482 -0.000099797 0.000239714 43 1 0.000021223 0.000023227 -0.000071733 44 1 0.000174307 -0.000128819 -0.000003131 45 1 -0.000002069 0.000013073 0.000003911 46 6 0.000341081 -0.000248295 -0.000031649 47 1 -0.000006210 0.000003499 -0.000001235 48 1 -0.000003044 -0.000008759 0.000008229 49 6 0.000267339 -0.000121249 0.000019725 50 6 0.000227214 -0.000122879 0.000085068 51 1 0.000091946 -0.000052786 -0.000035457 52 1 -0.000141203 -0.000141625 -0.000041461 53 1 -0.000072903 0.000131098 -0.000062369 54 6 0.000200914 -0.000156058 -0.000003895 55 1 -0.000006694 0.000006807 0.000001986 56 6 0.000067707 -0.000038107 0.000020539 57 1 -0.000004894 0.000006485 -0.000002705 58 1 -0.000002501 0.000008442 0.000007752 59 17 0.000355959 0.000555483 0.000003017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894211 RMS 0.000231683 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 = 0.18199 NET REACTION COORDINATE UP TO THIS POINT = 20.15969 # 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 3.655313 -0.447395 0.824704 2 6 0 2.259261 0.402671 0.529918 3 6 0 2.407528 0.789918 -0.862956 4 6 0 2.269434 -0.271740 -1.858509 5 6 0 3.583535 -1.119893 -1.648091 6 6 0 3.712290 -1.578791 -0.209280 7 1 0 1.503744 -0.388422 0.594393 8 1 0 1.412223 -0.917699 -1.657023 9 1 0 2.232894 0.103899 -2.882555 10 1 0 3.514464 -1.968470 -2.333464 11 1 0 4.450108 -0.530932 -1.962444 12 1 0 2.918354 -2.302328 0.013542 13 6 0 3.516401 -1.052614 2.224278 14 1 0 2.569109 -1.582907 2.351939 15 1 0 4.324342 -1.778345 2.359120 16 1 0 3.615592 -0.310174 3.017558 17 6 0 4.896519 0.443092 0.782929 18 1 0 4.803348 1.296045 1.460043 19 1 0 5.757253 -0.142257 1.115254 20 1 0 5.133170 0.822741 -0.213186 21 6 0 2.979245 2.073862 -1.306103 22 1 0 2.158760 2.652649 -1.751711 23 1 0 3.418125 2.669293 -0.509446 24 1 0 3.700811 1.914654 -2.114143 25 6 0 1.939198 1.491654 1.550900 26 1 0 2.168470 1.116248 2.549225 27 1 0 2.566722 2.375325 1.407677 28 6 0 0.446306 1.880794 1.523955 29 1 0 -0.153144 0.987134 1.716203 30 1 0 0.272081 2.554077 2.371678 31 6 0 -0.825461 2.028474 -0.654411 32 1 0 -1.082484 2.659052 -1.507143 33 6 0 0.003297 2.571166 0.261884 34 6 0 0.465119 3.996867 0.110807 35 1 0 1.541973 4.118148 0.270254 36 1 0 0.215384 4.407558 -0.870055 37 1 0 -0.024077 4.626706 0.863381 38 6 0 -1.558985 0.722901 -0.626281 39 1 0 -1.215693 0.069696 0.181272 40 7 0 6.660685 -3.450137 -0.312653 41 1 0 6.358651 -4.362908 -0.634365 42 1 0 7.358708 -3.127495 -0.973092 43 1 0 7.145698 -3.601179 0.565322 44 1 0 4.666931 -2.115256 -0.097652 45 1 0 -1.372149 0.190201 -1.567270 46 6 0 -3.082439 0.943102 -0.476423 47 1 0 -3.274308 1.411005 0.493511 48 1 0 -3.407445 1.659759 -1.241811 49 6 0 -3.893833 -0.323176 -0.609447 50 6 0 -3.963469 -0.908164 -1.991869 51 1 0 -2.986657 -1.272821 -2.329629 52 1 0 -4.667821 -1.735652 -2.072245 53 1 0 -4.278768 -0.140188 -2.706519 54 6 0 -4.513152 -0.833203 0.467557 55 1 0 -4.438314 -0.293382 1.409406 56 6 0 -5.325472 -2.078272 0.522790 57 1 0 -5.053352 -2.684468 1.387615 58 1 0 -5.237599 -2.690618 -0.371927 59 17 0 -7.089095 -1.720963 0.726329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3421264 0.0881967 0.0796372 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1987.0371611414 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000128 -0.000037 -0.000028 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) = -1298.96965823 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 0.11204686D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89348230D-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 -0.000458876 0.000155186 -0.000159262 2 6 -0.000385670 0.000237994 -0.000319594 3 6 0.000316495 0.000507008 0.001047890 4 6 -0.000636732 0.000178627 -0.000501474 5 6 -0.000487066 0.000120123 0.000011836 6 6 0.000131787 -0.000443894 -0.000385691 7 1 0.000254696 0.000140737 0.000066218 8 1 0.000063886 0.000013237 0.000014323 9 1 -0.000025664 -0.000018915 0.000008340 10 1 -0.000024403 0.000090143 0.000060838 11 1 -0.000064925 -0.000010342 0.000037260 12 1 -0.000069536 0.000021986 -0.000048647 13 6 0.000193189 -0.000470741 -0.000088729 14 1 -0.000017459 0.000004411 0.000006242 15 1 -0.000207279 0.000233223 0.000059904 16 1 -0.000009650 -0.000043123 -0.000078841 17 6 -0.000383909 0.000154602 -0.000008571 18 1 0.000029817 -0.000066997 -0.000001410 19 1 0.000151030 -0.000135101 0.000014537 20 1 -0.000003333 -0.000117878 -0.000044474 21 6 -0.000384852 0.000112255 -0.000320920 22 1 0.000217110 -0.000108364 0.000047772 23 1 0.000113828 -0.000018722 0.000159775 24 1 -0.000120437 0.000086472 0.000133832 25 6 -0.000137982 -0.000018164 0.000088507 26 1 0.000005095 -0.000016804 0.000026077 27 1 0.000037148 -0.000002255 0.000004955 28 6 0.000054735 0.000105929 0.000162462 29 1 0.000008157 0.000005316 0.000002251 30 1 0.000017183 -0.000010587 -0.000038200 31 6 0.000338216 -0.000340219 -0.000142411 32 1 0.000029552 -0.000030475 0.000019573 33 6 0.000190692 -0.000110657 0.000014437 34 6 0.000061721 0.000158574 -0.000078865 35 1 -0.000272516 -0.000025847 -0.000038694 36 1 0.000081522 -0.000056653 0.000127340 37 1 0.000191835 -0.000230954 -0.000256666 38 6 0.000335910 -0.000321063 0.000100448 39 1 0.000008166 -0.000009969 0.000005611 40 7 -0.000432684 0.000748853 0.000803278 41 1 -0.000178393 -0.000568991 -0.000149567 42 1 0.000411217 0.000235818 -0.000530601 43 1 -0.000024607 -0.000101895 0.000184588 44 1 -0.000199839 0.000149904 0.000008226 45 1 0.000018353 -0.000017634 -0.000004379 46 6 0.000309866 -0.000216752 0.000005744 47 1 0.000012249 -0.000003176 0.000002149 48 1 0.000004285 0.000022249 -0.000026574 49 6 0.000160096 -0.000253991 -0.000033979 50 6 0.000046448 -0.000192425 -0.000124852 51 1 -0.000116411 0.000052989 0.000031242 52 1 0.000141407 0.000150626 0.000036981 53 1 0.000065034 -0.000109694 0.000053552 54 6 0.000212339 -0.000144464 -0.000034237 55 1 0.000018114 0.000023889 0.000054945 56 6 0.000064477 -0.000029691 0.000013622 57 1 0.000000626 -0.000003702 0.000006225 58 1 -0.000001223 -0.000006333 -0.000006148 59 17 0.000347171 0.000546320 0.000001806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047890 RMS 0.000220507 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 = 0.18711 NET REACTION COORDINATE UP TO THIS POINT = 20.34680 # 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 3.650980 -0.448376 0.822809 2 6 0 2.257191 0.405654 0.530979 3 6 0 2.406335 0.794345 -0.859677 4 6 0 2.263107 -0.266311 -1.858069 5 6 0 3.575865 -1.117250 -1.650373 6 6 0 3.707319 -1.579761 -0.213255 7 1 0 1.502086 -0.384760 0.595453 8 1 0 1.405317 -0.910684 -1.655138 9 1 0 2.225243 0.110603 -2.881366 10 1 0 3.505094 -1.963798 -2.337575 11 1 0 4.442513 -0.528655 -1.964262 12 1 0 2.912470 -2.302562 0.009141 13 6 0 3.514256 -1.055563 2.221939 14 1 0 2.565508 -1.583187 2.352686 15 1 0 4.319938 -1.781736 2.354822 16 1 0 3.616919 -0.314098 3.015346 17 6 0 4.893187 0.440457 0.781209 18 1 0 4.805140 1.290862 1.462347 19 1 0 5.754278 -0.149391 1.107500 20 1 0 5.127939 0.821519 -0.214962 21 6 0 2.979126 2.076954 -1.304392 22 1 0 2.163264 2.654442 -1.758298 23 1 0 3.415304 2.673559 -0.506459 24 1 0 3.706205 1.914934 -2.106692 25 6 0 1.938803 1.492698 1.553860 26 1 0 2.167731 1.115124 2.551557 27 1 0 2.567621 2.375776 1.412132 28 6 0 0.446486 1.882558 1.526323 29 1 0 -0.153331 0.989489 1.720241 30 1 0 0.272222 2.558176 2.372025 31 6 0 -0.819612 2.022706 -0.655836 32 1 0 -1.074315 2.650518 -1.511303 33 6 0 0.005760 2.569163 0.261577 34 6 0 0.466292 3.994900 0.107858 35 1 0 1.541682 4.117897 0.273115 36 1 0 0.221800 4.402015 -0.875764 37 1 0 -0.027502 4.625828 0.855551 38 6 0 -1.553572 0.717453 -0.625085 39 1 0 -1.211261 0.065853 0.184172 40 7 0 6.658255 -3.445757 -0.308705 41 1 0 6.354604 -4.362888 -0.622171 42 1 0 7.355507 -3.129049 -0.975727 43 1 0 7.144782 -3.591619 0.569612 44 1 0 4.661645 -2.115096 -0.102281 45 1 0 -1.366572 0.182513 -1.564803 46 6 0 -3.077112 0.939390 -0.476637 47 1 0 -3.269013 1.408155 0.492908 48 1 0 -3.400572 1.656143 -1.242726 49 6 0 -3.890313 -0.325929 -0.609658 50 6 0 -3.961489 -0.910251 -1.992167 51 1 0 -2.985090 -1.274960 -2.330532 52 1 0 -4.665941 -1.737561 -2.072123 53 1 0 -4.276818 -0.142117 -2.706354 54 6 0 -4.509546 -0.835313 0.467678 55 1 0 -4.432965 -0.295837 1.409816 56 6 0 -5.324215 -2.078856 0.523076 57 1 0 -5.053378 -2.685378 1.388090 58 1 0 -5.237473 -2.691586 -0.371508 59 17 0 -7.087091 -1.717814 0.726338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3424475 0.0882946 0.0797340 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1987.7442653065 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000085 -0.000120 -0.000027 Rot= 1.000000 0.000010 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) = -1298.96973061 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10959153D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89672939D-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 0.000009830 -0.000168750 -0.000001558 2 6 0.000095169 -0.000172941 0.000407421 3 6 -0.000805443 -0.000027115 -0.000926048 4 6 -0.000063909 0.000443672 0.000578738 5 6 -0.000468634 0.000215808 -0.000292848 6 6 -0.000937920 0.000604981 0.000079386 7 1 -0.000226611 -0.000110453 -0.000076167 8 1 -0.000097168 0.000007311 0.000002927 9 1 0.000009208 0.000063150 -0.000054936 10 1 -0.000007601 -0.000093590 -0.000087546 11 1 0.000124449 0.000041638 -0.000082763 12 1 0.000062471 -0.000016405 0.000022878 13 6 -0.000914984 0.000207094 -0.000173524 14 1 0.000179804 0.000025783 -0.000136936 15 1 0.000523903 -0.000500255 0.000059948 16 1 -0.000002791 0.000132300 0.000064842 17 6 0.000406976 -0.000435597 -0.000093721 18 1 -0.000036946 -0.000111645 -0.000149742 19 1 -0.000251900 0.000233167 -0.000031917 20 1 -0.000025773 0.000066189 0.000116703 21 6 0.000411893 0.000320060 0.000485529 22 1 -0.000102393 0.000060757 0.000052835 23 1 -0.000112184 -0.000005987 -0.000178050 24 1 -0.000021963 -0.000050829 -0.000016315 25 6 0.000190618 -0.000004838 0.000306094 26 1 -0.000022940 0.000027277 0.000001199 27 1 -0.000034618 0.000003059 0.000020418 28 6 -0.000025263 0.000098847 0.000080117 29 1 -0.000005668 0.000036638 0.000018722 30 1 -0.000003704 0.000012907 0.000006719 31 6 0.000381937 -0.000272939 -0.000036695 32 1 0.000023702 -0.000040637 0.000014479 33 6 0.000054038 -0.000143995 -0.000122354 34 6 0.000130203 -0.000112839 -0.000289434 35 1 -0.000034359 0.000006026 -0.000022622 36 1 0.000025800 -0.000042524 0.000123347 37 1 -0.000029144 0.000041567 -0.000020369 38 6 0.000301469 -0.000323431 0.000049591 39 1 0.000003455 0.000000483 0.000011018 40 7 -0.000005485 -0.000348206 -0.000518974 41 1 0.000249260 0.000859618 0.000187978 42 1 -0.000590036 -0.000329336 0.000733981 43 1 0.000122325 0.000125428 -0.000092319 44 1 0.000183080 -0.000144293 -0.000022979 45 1 0.000009423 -0.000012053 0.000014376 46 6 0.000305220 -0.000223451 -0.000034514 47 1 0.000003347 -0.000016542 -0.000020006 48 1 0.000018610 -0.000024994 0.000020924 49 6 0.000232334 -0.000128945 0.000029663 50 6 0.000075612 -0.000223721 -0.000033606 51 1 -0.000022174 0.000002208 -0.000018137 52 1 0.000091449 0.000110196 0.000017788 53 1 0.000004579 -0.000028754 -0.000003637 54 6 0.000213603 -0.000098630 0.000068475 55 1 -0.000005405 -0.000040951 -0.000064178 56 6 0.000075965 -0.000030158 0.000028642 57 1 -0.000002939 -0.000000651 -0.000006091 58 1 -0.000001907 0.000003582 -0.000000200 59 17 0.000340133 0.000535712 0.000003450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937920 RMS 0.000243244 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 = 0.18758 NET REACTION COORDINATE UP TO THIS POINT = 20.53438 # 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 3.648834 -0.448620 0.822044 2 6 0 2.255998 0.405462 0.532360 3 6 0 2.400221 0.798133 -0.860197 4 6 0 2.257307 -0.260822 -1.858170 5 6 0 3.568656 -1.114120 -1.652784 6 6 0 3.699902 -1.577155 -0.215394 7 1 0 1.498409 -0.383631 0.595265 8 1 0 1.398111 -0.904036 -1.656336 9 1 0 2.219727 0.117506 -2.881224 10 1 0 3.494887 -1.960869 -2.340060 11 1 0 4.436679 -0.527549 -1.968180 12 1 0 2.904710 -2.299395 0.007197 13 6 0 3.511520 -1.058090 2.220086 14 1 0 2.561687 -1.582105 2.348942 15 1 0 4.314739 -1.790904 2.349247 16 1 0 3.619639 -0.318837 3.015112 17 6 0 4.893395 0.437456 0.779840 18 1 0 4.804250 1.288145 1.459640 19 1 0 5.752945 -0.151562 1.107728 20 1 0 5.128103 0.819301 -0.215655 21 6 0 2.978889 2.080017 -1.301413 22 1 0 2.166966 2.659686 -1.760936 23 1 0 3.411773 2.676753 -0.502412 24 1 0 3.709893 1.914400 -2.099668 25 6 0 1.939246 1.491711 1.557075 26 1 0 2.166229 1.112967 2.554736 27 1 0 2.569037 2.374353 1.416897 28 6 0 0.447114 1.884247 1.528149 29 1 0 -0.154361 0.993038 1.725098 30 1 0 0.273806 2.563045 2.371528 31 6 0 -0.813998 2.017301 -0.657312 32 1 0 -1.066423 2.642045 -1.515689 33 6 0 0.008338 2.567264 0.260832 34 6 0 0.467863 3.993002 0.104458 35 1 0 1.542322 4.117553 0.270334 36 1 0 0.223937 4.397996 -0.879404 37 1 0 -0.027167 4.624976 0.849749 38 6 0 -1.548284 0.712277 -0.623795 39 1 0 -1.207141 0.062816 0.187735 40 7 0 6.654421 -3.441892 -0.304750 41 1 0 6.354686 -4.356497 -0.622518 42 1 0 7.350368 -3.119390 -0.967055 43 1 0 7.141045 -3.587238 0.573536 44 1 0 4.653534 -2.116039 -0.106987 45 1 0 -1.360642 0.174567 -1.561813 46 6 0 -3.071859 0.935803 -0.477098 47 1 0 -3.264100 1.405589 0.491827 48 1 0 -3.393729 1.652274 -1.244037 49 6 0 -3.886536 -0.328546 -0.609767 50 6 0 -3.958850 -0.912705 -1.992201 51 1 0 -2.982390 -1.275207 -2.332181 52 1 0 -4.661116 -1.741308 -2.070649 53 1 0 -4.276776 -0.145766 -2.706154 54 6 0 -4.505992 -0.837235 0.467787 55 1 0 -4.428280 -0.298004 1.409826 56 6 0 -5.322901 -2.079316 0.523357 57 1 0 -5.053288 -2.686277 1.388440 58 1 0 -5.237353 -2.692301 -0.371171 59 17 0 -7.085104 -1.714796 0.726396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3428114 0.0883930 0.0798357 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1988.4471830591 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000092 -0.000061 -0.000032 Rot= 1.000000 -0.000001 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) = -1298.96980312 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 0.10895503D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89800232D-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 -0.000339828 0.000055980 -0.000228917 2 6 -0.000293845 0.000351585 -0.000329253 3 6 0.000424855 0.000451967 0.001197973 4 6 -0.000711065 0.000229420 -0.000551265 5 6 -0.000411244 0.000132555 -0.000009225 6 6 0.000198965 -0.000522404 -0.000464159 7 1 0.000172002 0.000111266 0.000084652 8 1 0.000061747 -0.000017139 -0.000026893 9 1 -0.000029084 -0.000041153 0.000015358 10 1 -0.000023377 0.000113709 0.000101522 11 1 -0.000148884 -0.000046410 0.000076111 12 1 -0.000087139 0.000038217 -0.000017470 13 6 0.000826909 -0.000526540 -0.000249818 14 1 -0.000434255 -0.000152349 0.000154298 15 1 -0.000404086 0.000545958 -0.000000958 16 1 -0.000093787 -0.000058015 0.000002307 17 6 -0.000699088 0.000012202 -0.000103878 18 1 0.000070257 0.000182838 0.000158840 19 1 0.000268073 -0.000263142 0.000074984 20 1 0.000057385 -0.000041261 -0.000149557 21 6 -0.000471199 0.000176826 -0.000174369 22 1 0.000262650 -0.000127080 0.000092825 23 1 0.000057100 -0.000049735 0.000100425 24 1 -0.000060737 0.000059901 0.000036588 25 6 -0.000231020 0.000029780 0.000043496 26 1 0.000016193 -0.000030883 -0.000018357 27 1 0.000023271 -0.000038738 -0.000001329 28 6 0.000091541 0.000125532 0.000182450 29 1 0.000000037 -0.000018828 -0.000019216 30 1 0.000010947 0.000000960 -0.000015270 31 6 0.000311168 -0.000398680 -0.000170474 32 1 0.000004022 -0.000018699 0.000030244 33 6 0.000272117 -0.000101371 0.000031094 34 6 -0.000041694 -0.000391503 -0.000204788 35 1 0.000358042 0.000010548 0.000081152 36 1 -0.000073795 0.000070375 -0.000337220 37 1 -0.000175807 0.000167659 0.000234481 38 6 0.000331930 -0.000337416 0.000120302 39 1 -0.000001514 0.000022803 -0.000022765 40 7 -0.000412889 0.000945744 0.001151301 41 1 -0.000198789 -0.000787308 -0.000168930 42 1 0.000542098 0.000287902 -0.000694830 43 1 -0.000157811 -0.000143126 0.000007346 44 1 -0.000185351 0.000137994 0.000004487 45 1 -0.000010654 0.000010097 0.000014777 46 6 0.000320853 -0.000219064 -0.000035252 47 1 0.000003284 0.000008250 0.000006212 48 1 -0.000001220 -0.000008450 -0.000003582 49 6 0.000254022 -0.000133810 0.000016500 50 6 0.000254672 -0.000116783 0.000083569 51 1 0.000093351 -0.000048075 -0.000033447 52 1 -0.000141805 -0.000153624 -0.000041818 53 1 -0.000071372 0.000119928 -0.000052699 54 6 0.000200373 -0.000118500 -0.000012895 55 1 0.000000254 0.000005463 0.000010914 56 6 0.000070791 -0.000035163 0.000013729 57 1 -0.000000858 0.000005226 -0.000003940 58 1 0.000001280 0.000002357 0.000007233 59 17 0.000352008 0.000532205 0.000007408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197973 RMS 0.000271873 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 = 0.18640 NET REACTION COORDINATE UP TO THIS POINT = 20.72077 # 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 3.644903 -0.449785 0.819970 2 6 0 2.253414 0.407934 0.533260 3 6 0 2.399094 0.801943 -0.856688 4 6 0 2.251204 -0.255250 -1.858440 5 6 0 3.560962 -1.111995 -1.654993 6 6 0 3.694714 -1.578339 -0.219193 7 1 0 1.495664 -0.380144 0.596329 8 1 0 1.390696 -0.896927 -1.657402 9 1 0 2.213794 0.125337 -2.880667 10 1 0 3.484714 -1.957242 -2.343487 11 1 0 4.429386 -0.526470 -1.970318 12 1 0 2.897534 -2.298561 0.003742 13 6 0 3.509995 -1.060785 2.217793 14 1 0 2.557804 -1.582271 2.350775 15 1 0 4.311323 -1.793121 2.344901 16 1 0 3.620740 -0.322667 3.012969 17 6 0 4.890199 0.434738 0.778212 18 1 0 4.806086 1.284215 1.461145 19 1 0 5.749638 -0.158731 1.102312 20 1 0 5.125001 0.817835 -0.217287 21 6 0 2.978549 2.083010 -1.298477 22 1 0 2.171550 2.661672 -1.765722 23 1 0 3.408300 2.680632 -0.498123 24 1 0 3.714776 1.914838 -2.091726 25 6 0 1.938554 1.492444 1.559711 26 1 0 2.165179 1.111330 2.556638 27 1 0 2.570017 2.374119 1.421159 28 6 0 0.447422 1.886223 1.530361 29 1 0 -0.154932 0.995949 1.728948 30 1 0 0.274358 2.567625 2.371578 31 6 0 -0.808241 2.011832 -0.658658 32 1 0 -1.058719 2.633891 -1.519438 33 6 0 0.011166 2.565404 0.260317 34 6 0 0.468911 3.991311 0.101239 35 1 0 1.542752 4.118924 0.277594 36 1 0 0.232937 4.390784 -0.888283 37 1 0 -0.035965 4.626227 0.839674 38 6 0 -1.543065 0.707274 -0.622509 39 1 0 -1.202837 0.059591 0.190694 40 7 0 6.651751 -3.437133 -0.301042 41 1 0 6.352891 -4.354143 -0.616872 42 1 0 7.349621 -3.117246 -0.965167 43 1 0 7.136272 -3.582528 0.577895 44 1 0 4.647509 -2.117036 -0.111737 45 1 0 -1.355299 0.167365 -1.559200 46 6 0 -3.066640 0.932208 -0.477517 47 1 0 -3.259464 1.403310 0.490645 48 1 0 -3.387160 1.647932 -1.245637 49 6 0 -3.882344 -0.331461 -0.609721 50 6 0 -3.956558 -0.915098 -1.992460 51 1 0 -2.980485 -1.277290 -2.335105 52 1 0 -4.659415 -1.743940 -2.070795 53 1 0 -4.276684 -0.146885 -2.704806 54 6 0 -4.502632 -0.839021 0.467883 55 1 0 -4.424405 -0.299583 1.409676 56 6 0 -5.321603 -2.079706 0.523809 57 1 0 -5.053194 -2.686705 1.389203 58 1 0 -5.236909 -2.693192 -0.370414 59 17 0 -7.083116 -1.711797 0.726471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3431253 0.0884914 0.0799321 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1989.1192823772 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000122 -0.000083 -0.000038 Rot= 1.000000 0.000007 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) = -1298.96987739 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 0.10669070D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90222534D-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 -0.000111296 -0.000128473 0.000030481 2 6 0.000188836 -0.000143528 0.000511436 3 6 -0.000840465 0.000072230 -0.000949800 4 6 -0.000069912 0.000466463 0.000462579 5 6 -0.000508692 0.000160649 -0.000386801 6 6 -0.000982325 0.000498970 -0.000017209 7 1 -0.000147446 -0.000140083 -0.000068799 8 1 0.000020472 0.000075878 0.000045387 9 1 0.000017203 -0.000004392 0.000091829 10 1 0.000031700 -0.000006580 -0.000037461 11 1 0.000026679 -0.000001068 -0.000033745 12 1 0.000137053 -0.000026658 -0.000019747 13 6 -0.001035601 -0.000021866 -0.000269716 14 1 0.000373936 0.000077298 -0.000160386 15 1 0.000406132 -0.000390946 0.000056582 16 1 0.000008726 0.000245947 0.000166003 17 6 0.000391829 -0.000252336 -0.000092007 18 1 -0.000049006 -0.000168395 -0.000136440 19 1 -0.000257006 0.000229290 -0.000085609 20 1 -0.000057754 -0.000039125 0.000148589 21 6 0.000504701 0.000145851 0.000273775 22 1 -0.000174822 0.000057761 0.000041408 23 1 -0.000036193 0.000008050 -0.000129293 24 1 -0.000081872 0.000016927 0.000121351 25 6 0.000203332 -0.000056477 0.000323834 26 1 -0.000014962 0.000017746 -0.000015263 27 1 -0.000025572 0.000014001 0.000005500 28 6 -0.000077715 0.000148706 0.000072263 29 1 -0.000004345 0.000011460 0.000018470 30 1 -0.000007438 0.000004208 0.000015332 31 6 0.000403955 -0.000289198 0.000008764 32 1 0.000009956 0.000009684 -0.000035184 33 6 0.000012183 -0.000127085 -0.000095127 34 6 0.000174926 0.000401694 -0.000169970 35 1 -0.000572156 -0.000007557 -0.000107215 36 1 0.000167480 -0.000137492 0.000501489 37 1 0.000326404 -0.000355608 -0.000471347 38 6 0.000342462 -0.000315389 0.000072344 39 1 -0.000000376 -0.000016859 0.000021445 40 7 -0.000158410 0.000137892 -0.000474700 41 1 -0.000019833 0.000221883 0.000014612 42 1 -0.000323670 -0.000129713 0.000439089 43 1 0.000273833 0.000065935 0.000317520 44 1 0.000203810 -0.000158110 0.000012232 45 1 0.000001967 -0.000013915 0.000005112 46 6 0.000345926 -0.000236433 -0.000020735 47 1 0.000006527 0.000006321 0.000009776 48 1 -0.000002123 0.000026025 -0.000014880 49 6 0.000178216 -0.000238475 -0.000062395 50 6 0.000084764 -0.000159807 -0.000134966 51 1 -0.000131391 0.000077437 0.000062193 52 1 0.000115007 0.000110015 0.000030746 53 1 0.000075553 -0.000132467 0.000074274 54 6 0.000215649 -0.000125646 -0.000042027 55 1 0.000017355 0.000029355 0.000060144 56 6 0.000077548 -0.000018927 0.000020171 57 1 0.000002849 -0.000008041 0.000008696 58 1 -0.000005034 -0.000009766 -0.000013482 59 17 0.000348444 0.000522739 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035601 RMS 0.000243136 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 = 0.18560 NET REACTION COORDINATE UP TO THIS POINT = 20.90637 # 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 3.641730 -0.450329 0.818869 2 6 0 2.253033 0.408389 0.535135 3 6 0 2.393598 0.806011 -0.856770 4 6 0 2.245056 -0.250094 -1.857414 5 6 0 3.553595 -1.108523 -1.657542 6 6 0 3.687702 -1.576529 -0.222044 7 1 0 1.492973 -0.378599 0.596591 8 1 0 1.384293 -0.890530 -1.654781 9 1 0 2.205907 0.130557 -2.879191 10 1 0 3.475874 -1.952435 -2.347269 11 1 0 4.422122 -0.523484 -1.972848 12 1 0 2.891489 -2.297487 0.000454 13 6 0 3.506532 -1.063051 2.215676 14 1 0 2.554536 -1.582460 2.348143 15 1 0 4.306298 -1.798728 2.340192 16 1 0 3.621513 -0.326536 3.012927 17 6 0 4.889241 0.431694 0.776449 18 1 0 4.806361 1.280332 1.460009 19 1 0 5.747865 -0.162475 1.098507 20 1 0 5.122320 0.815491 -0.218695 21 6 0 2.978788 2.085721 -1.296238 22 1 0 2.175223 2.665902 -1.768911 23 1 0 3.405491 2.683767 -0.495053 24 1 0 3.719095 1.914547 -2.084609 25 6 0 1.939095 1.492012 1.563056 26 1 0 2.164186 1.109619 2.559703 27 1 0 2.571254 2.373399 1.425814 28 6 0 0.447833 1.887904 1.532327 29 1 0 -0.155640 0.998906 1.733256 30 1 0 0.275242 2.571878 2.371627 31 6 0 -0.802541 2.006358 -0.660011 32 1 0 -1.050777 2.625431 -1.523753 33 6 0 0.013479 2.563666 0.259842 34 6 0 0.470366 3.989525 0.097979 35 1 0 1.542651 4.118102 0.271374 36 1 0 0.232862 4.388191 -0.889594 37 1 0 -0.031660 4.623854 0.835482 38 6 0 -1.537473 0.701923 -0.621188 39 1 0 -1.198389 0.056168 0.194096 40 7 0 6.647980 -3.433217 -0.297189 41 1 0 6.352183 -4.352168 -0.610828 42 1 0 7.342991 -3.110383 -0.961223 43 1 0 7.134839 -3.572948 0.582670 44 1 0 4.640335 -2.117997 -0.116611 45 1 0 -1.349307 0.159478 -1.556339 46 6 0 -3.061103 0.928521 -0.477891 47 1 0 -3.254028 1.400564 0.489838 48 1 0 -3.379992 1.644410 -1.246676 49 6 0 -3.878715 -0.334117 -0.610036 50 6 0 -3.954038 -0.917425 -1.992663 51 1 0 -2.978074 -1.278461 -2.335498 52 1 0 -4.655875 -1.746799 -2.070305 53 1 0 -4.274782 -0.149876 -2.704861 54 6 0 -4.498880 -0.840961 0.467955 55 1 0 -4.418740 -0.301923 1.410079 56 6 0 -5.320130 -2.080179 0.524031 57 1 0 -5.052915 -2.687616 1.389518 58 1 0 -5.236656 -2.693949 -0.370161 59 17 0 -7.080973 -1.708801 0.726448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3434888 0.0885956 0.0800374 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1989.8876906819 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000073 -0.000075 -0.000004 Rot= 1.000000 0.000005 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) = -1298.96995089 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 0.10558294D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90316925D-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 -0.000198579 0.000119945 -0.000055748 2 6 -0.000551685 0.000144745 -0.000412091 3 6 0.000307120 0.000373403 0.000964303 4 6 -0.000630047 0.000223483 -0.000281694 5 6 -0.000508753 0.000216267 0.000147482 6 6 0.000186870 -0.000383001 -0.000287041 7 1 0.000154098 0.000172741 0.000066619 8 1 -0.000094053 -0.000118531 -0.000030055 9 1 -0.000015840 0.000060607 -0.000178707 10 1 -0.000050285 -0.000093600 -0.000044617 11 1 0.000126283 0.000064938 -0.000040172 12 1 -0.000182714 0.000015031 0.000017613 13 6 0.000385118 0.000054878 0.000088770 14 1 -0.000369495 -0.000172394 0.000017010 15 1 0.000087690 -0.000028280 0.000047569 16 1 -0.000151310 -0.000134966 -0.000268806 17 6 -0.000350793 -0.000181832 -0.000082176 18 1 0.000013450 0.000037603 0.000010810 19 1 0.000116466 -0.000123953 0.000071731 20 1 0.000047089 0.000062345 -0.000097141 21 6 -0.000498093 0.000275534 0.000009798 22 1 0.000237482 -0.000102796 0.000081993 23 1 0.000046182 -0.000012469 0.000117144 24 1 0.000006345 -0.000019048 -0.000111466 25 6 -0.000162193 0.000032724 0.000078395 26 1 0.000003304 -0.000000741 0.000042480 27 1 0.000026735 -0.000004230 0.000009644 28 6 0.000112645 0.000085614 0.000163894 29 1 0.000013908 0.000009821 -0.000013597 30 1 0.000017805 -0.000019144 -0.000036968 31 6 0.000323579 -0.000355507 -0.000169259 32 1 0.000006749 -0.000029120 0.000050795 33 6 0.000263357 -0.000099912 -0.000015812 34 6 -0.000002374 -0.000729579 -0.000281030 35 1 0.000654205 0.000007644 0.000142470 36 1 -0.000159290 0.000138371 -0.000583867 37 1 -0.000429418 0.000436695 0.000533776 38 6 0.000311589 -0.000328547 0.000098204 39 1 -0.000004111 0.000018272 -0.000016754 40 7 -0.000324144 -0.000133653 0.001002873 41 1 0.000212352 0.000393601 0.000141806 42 1 0.000233193 0.000039728 -0.000319610 43 1 -0.000347728 -0.000008291 -0.000539097 44 1 -0.000218539 0.000238562 -0.000028649 45 1 0.000002949 0.000004969 0.000006703 46 6 0.000293342 -0.000203596 -0.000046126 47 1 -0.000005290 -0.000011853 -0.000014749 48 1 0.000007979 -0.000031773 0.000021246 49 6 0.000265816 -0.000106803 0.000033630 50 6 0.000120817 -0.000139699 0.000059804 51 1 0.000101446 -0.000052344 -0.000051965 52 1 -0.000017362 -0.000028167 -0.000003087 53 1 -0.000039685 0.000055627 -0.000043798 54 6 0.000210455 -0.000092251 0.000072417 55 1 -0.000019380 -0.000041708 -0.000078524 56 6 0.000073365 -0.000025828 0.000022835 57 1 -0.000003267 0.000005039 -0.000006579 58 1 0.000002213 0.000008329 0.000009530 59 17 0.000362431 0.000517104 0.000007840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002873 RMS 0.000233268 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 = 0.18644 NET REACTION COORDINATE UP TO THIS POINT = 21.09282 # 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 3.638789 -0.450924 0.817734 2 6 0 2.249312 0.410101 0.535454 3 6 0 2.390958 0.809743 -0.854154 4 6 0 2.238851 -0.244393 -1.858167 5 6 0 3.545916 -1.106250 -1.659591 6 6 0 3.682293 -1.576546 -0.224942 7 1 0 1.489529 -0.375826 0.597384 8 1 0 1.376252 -0.883665 -1.657527 9 1 0 2.201003 0.139071 -2.879534 10 1 0 3.464533 -1.950271 -2.349565 11 1 0 4.416291 -0.523651 -1.976560 12 1 0 2.883922 -2.295610 -0.002279 13 6 0 3.504700 -1.065864 2.213906 14 1 0 2.550901 -1.582903 2.346144 15 1 0 4.302857 -1.805095 2.335853 16 1 0 3.621609 -0.330576 3.009535 17 6 0 4.887467 0.428967 0.775112 18 1 0 4.805928 1.276512 1.459825 19 1 0 5.745273 -0.167278 1.096429 20 1 0 5.120812 0.814263 -0.219638 21 6 0 2.977792 2.088819 -1.293373 22 1 0 2.179116 2.668991 -1.772546 23 1 0 3.402904 2.687141 -0.490919 24 1 0 3.722171 1.914045 -2.077956 25 6 0 1.938503 1.492174 1.565626 26 1 0 2.162906 1.108097 2.561958 27 1 0 2.572289 2.372658 1.429819 28 6 0 0.448291 1.889723 1.534364 29 1 0 -0.156307 1.001971 1.737215 30 1 0 0.276084 2.576401 2.371386 31 6 0 -0.796628 2.000923 -0.661486 32 1 0 -1.042802 2.617305 -1.527622 33 6 0 0.016496 2.561693 0.259169 34 6 0 0.471649 3.987698 0.094912 35 1 0 1.543459 4.119571 0.282402 36 1 0 0.244793 4.379982 -0.900092 37 1 0 -0.043787 4.626013 0.823973 38 6 0 -1.532266 0.696983 -0.620022 39 1 0 -1.194216 0.053015 0.197035 40 7 0 6.645140 -3.428770 -0.293483 41 1 0 6.346009 -4.343618 -0.610088 42 1 0 7.343112 -3.108344 -0.957213 43 1 0 7.128810 -3.574154 0.585145 44 1 0 4.634512 -2.116418 -0.121153 45 1 0 -1.343869 0.152229 -1.553776 46 6 0 -3.055919 0.925098 -0.478322 47 1 0 -3.249315 1.398225 0.488741 48 1 0 -3.373473 1.640405 -1.248065 49 6 0 -3.874625 -0.336766 -0.610033 50 6 0 -3.951014 -0.919973 -1.992618 51 1 0 -2.974936 -1.279715 -2.337112 52 1 0 -4.651611 -1.750408 -2.069220 53 1 0 -4.273954 -0.152875 -2.704399 54 6 0 -4.495430 -0.842683 0.468043 55 1 0 -4.414919 -0.303489 1.409788 56 6 0 -5.318730 -2.080515 0.524449 57 1 0 -5.052666 -2.688106 1.390162 58 1 0 -5.236216 -2.694709 -0.369511 59 17 0 -7.078880 -1.705812 0.726586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3438066 0.0886974 0.0801381 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1990.5568520328 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000135 -0.000100 -0.000080 Rot= 1.000000 -0.000000 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) = -1298.97001750 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 0.10372557D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90779802D-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 -0.000287724 -0.000343329 -0.000401268 2 6 0.000569715 0.000178969 0.000597543 3 6 -0.000589987 0.000152710 -0.000475123 4 6 -0.000215245 0.000369613 0.000112687 5 6 -0.000332467 0.000076570 -0.000422202 6 6 -0.000949534 0.000565672 -0.000222356 7 1 -0.000208189 -0.000239250 -0.000045076 8 1 0.000111089 0.000105693 0.000008843 9 1 -0.000001784 -0.000077425 0.000200453 10 1 0.000047064 0.000165748 0.000099453 11 1 -0.000249530 -0.000097994 0.000073062 12 1 0.000195220 -0.000011745 0.000029184 13 6 0.000124853 -0.000928795 -0.000935091 14 1 -0.000115610 -0.000078552 0.000068153 15 1 -0.000315401 0.000496150 0.000016411 16 1 0.000056049 0.000490122 0.000744245 17 6 -0.000235279 -0.000187966 -0.000150554 18 1 0.000061142 0.000182175 0.000114613 19 1 -0.000000733 -0.000009378 -0.000028705 20 1 0.000004954 -0.000053460 0.000027578 21 6 0.000481896 0.000128728 0.000251194 22 1 -0.000101034 0.000059118 0.000056249 23 1 -0.000111302 -0.000082882 -0.000208335 24 1 -0.000136148 0.000072755 0.000160706 25 6 0.000017694 -0.000024132 0.000229828 26 1 -0.000013898 -0.000015113 -0.000057904 27 1 -0.000012799 -0.000019195 -0.000020861 28 6 -0.000085446 0.000171119 0.000107561 29 1 -0.000005455 0.000002894 0.000011505 30 1 -0.000007366 0.000012375 0.000006764 31 6 0.000383690 -0.000312104 -0.000021296 32 1 0.000010582 0.000002711 -0.000016924 33 6 0.000039585 -0.000128698 -0.000048591 34 6 0.000191891 0.000693015 -0.000131344 35 1 -0.000860618 -0.000001565 -0.000159786 36 1 0.000232639 -0.000210085 0.000769125 37 1 0.000538414 -0.000571765 -0.000729607 38 6 0.000334688 -0.000302078 0.000077729 39 1 -0.000002719 -0.000000301 0.000005607 40 7 0.000027754 0.001504597 -0.000630069 41 1 -0.000424951 -0.001072847 -0.000345926 42 1 -0.000335333 -0.000094689 0.000461482 43 1 0.000504562 -0.000056327 0.000794244 44 1 0.000295151 -0.000358238 0.000040685 45 1 -0.000002542 -0.000001490 0.000009483 46 6 0.000336588 -0.000217566 -0.000018086 47 1 0.000003672 0.000008133 0.000004506 48 1 -0.000000215 0.000012338 -0.000013010 49 6 0.000226545 -0.000157532 0.000004295 50 6 0.000242503 -0.000178835 0.000000523 51 1 -0.000000597 0.000002403 0.000000845 52 1 -0.000048629 -0.000053136 -0.000021249 53 1 -0.000031590 0.000038810 -0.000009340 54 6 0.000191559 -0.000121958 -0.000053249 55 1 0.000011844 0.000031168 0.000058660 56 6 0.000081791 -0.000022429 0.000018450 57 1 -0.000001245 0.000000368 0.000001457 58 1 -0.000003632 -0.000002977 -0.000001867 59 17 0.000363870 0.000509882 0.000004692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504597 RMS 0.000313189 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 = 0.18657 NET REACTION COORDINATE UP TO THIS POINT = 21.27939 # 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 3.635028 -0.452001 0.815569 2 6 0 2.249736 0.411179 0.538055 3 6 0 2.387273 0.813508 -0.852803 4 6 0 2.232875 -0.239277 -1.857537 5 6 0 3.538408 -1.103601 -1.662202 6 6 0 3.675285 -1.575631 -0.228476 7 1 0 1.487097 -0.373590 0.598390 8 1 0 1.369602 -0.877040 -1.656376 9 1 0 2.193792 0.145252 -2.878041 10 1 0 3.455330 -1.945881 -2.353399 11 1 0 4.408272 -0.521312 -1.978827 12 1 0 2.877056 -2.294186 -0.004841 13 6 0 3.502854 -1.068708 2.211151 14 1 0 2.548089 -1.584631 2.346713 15 1 0 4.299849 -1.805588 2.331850 16 1 0 3.622740 -0.335019 3.011494 17 6 0 4.885044 0.426155 0.773299 18 1 0 4.809633 1.272990 1.461228 19 1 0 5.742710 -0.174146 1.089393 20 1 0 5.117224 0.813152 -0.221194 21 6 0 2.978174 2.091495 -1.290279 22 1 0 2.183291 2.672251 -1.775488 23 1 0 3.398407 2.690640 -0.486983 24 1 0 3.727122 1.914927 -2.069666 25 6 0 1.938495 1.492505 1.568825 26 1 0 2.161338 1.106952 2.564820 27 1 0 2.573314 2.372429 1.434402 28 6 0 0.448403 1.891797 1.536141 29 1 0 -0.157199 1.005271 1.741267 30 1 0 0.276752 2.581115 2.371091 31 6 0 -0.791220 1.995873 -0.662869 32 1 0 -1.035206 2.609398 -1.531676 33 6 0 0.018621 2.560276 0.258578 34 6 0 0.472802 3.986259 0.091600 35 1 0 1.542548 4.119548 0.277383 36 1 0 0.245534 4.377262 -0.901577 37 1 0 -0.040608 4.623859 0.818687 38 6 0 -1.526978 0.692163 -0.618790 39 1 0 -1.189997 0.050182 0.200267 40 7 0 6.641235 -3.424940 -0.289870 41 1 0 6.349798 -4.345707 -0.604665 42 1 0 7.337626 -3.100161 -0.950984 43 1 0 7.125662 -3.563649 0.591713 44 1 0 4.626460 -2.120550 -0.126096 45 1 0 -1.338058 0.144969 -1.550990 46 6 0 -3.050668 0.921593 -0.478992 47 1 0 -3.244663 1.396126 0.487252 48 1 0 -3.366714 1.636220 -1.249983 49 6 0 -3.870500 -0.339597 -0.610140 50 6 0 -3.948196 -0.922699 -1.992805 51 1 0 -2.972157 -1.280731 -2.339598 52 1 0 -4.647853 -1.754226 -2.068765 53 1 0 -4.274075 -0.155398 -2.703387 54 6 0 -4.492099 -0.844283 0.468057 55 1 0 -4.410912 -0.304810 1.409633 56 6 0 -5.317282 -2.080821 0.524942 57 1 0 -5.052384 -2.688335 1.391037 58 1 0 -5.235559 -2.695595 -0.368663 59 17 0 -7.076818 -1.703082 0.726552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3441113 0.0888004 0.0802380 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1991.2757183089 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000078 -0.000053 0.000036 Rot= 1.000000 0.000012 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) = -1298.97008904 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 0.10306329D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90884153D-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 -0.000135946 0.000318210 0.000389582 2 6 -0.000718308 -0.000173523 -0.000315807 3 6 -0.000165913 0.000221772 0.000202666 4 6 -0.000404741 0.000395399 0.000081780 5 6 -0.000639556 0.000213766 -0.000102728 6 6 0.000077957 -0.000441205 -0.000072162 7 1 0.000189988 0.000200534 0.000018272 8 1 -0.000023744 -0.000023754 0.000030276 9 1 0.000003517 0.000024370 -0.000059574 10 1 -0.000006176 -0.000064314 -0.000046255 11 1 0.000159172 0.000060150 -0.000043306 12 1 -0.000129941 0.000019864 -0.000069381 13 6 -0.001016273 0.000880122 0.000685773 14 1 0.000319411 0.000035227 -0.000190639 15 1 0.000765495 -0.000857301 0.000034051 16 1 -0.000219259 -0.000316514 -0.000783426 17 6 0.000487902 -0.000161635 0.000015147 18 1 -0.000126918 -0.000435554 -0.000297268 19 1 -0.000252583 0.000245860 -0.000056821 20 1 -0.000039076 0.000004847 0.000096734 21 6 -0.000299394 0.000120517 -0.000043548 22 1 0.000040766 -0.000051735 0.000023399 23 1 0.000174989 0.000106562 0.000215948 24 1 -0.000005559 -0.000021716 -0.000031118 25 6 0.000072407 -0.000019910 0.000210857 26 1 0.000020503 0.000005848 0.000034279 27 1 0.000002935 0.000017950 0.000027149 28 6 0.000080361 0.000086674 0.000110251 29 1 -0.000002359 -0.000002160 -0.000005861 30 1 0.000002513 -0.000004592 -0.000001648 31 6 0.000335493 -0.000332235 -0.000112520 32 1 -0.000004788 -0.000004544 0.000000561 33 6 0.000210656 -0.000097329 -0.000046877 34 6 0.000032785 -0.000631613 -0.000242786 35 1 0.000530514 0.000016194 0.000120435 36 1 -0.000126860 0.000127186 -0.000506664 37 1 -0.000364200 0.000369739 0.000433466 38 6 0.000333769 -0.000317753 0.000097480 39 1 -0.000001411 0.000007305 -0.000004057 40 7 -0.000606366 -0.000875781 0.001174014 41 1 0.000370629 0.000971855 0.000298257 42 1 0.000435206 0.000144752 -0.000557683 43 1 -0.000429908 0.000038183 -0.000638329 44 1 -0.000282908 0.000349822 -0.000038947 45 1 -0.000004178 -0.000001837 0.000001462 46 6 0.000329907 -0.000218045 -0.000039558 47 1 0.000004017 0.000006779 0.000007949 48 1 -0.000008959 0.000014689 -0.000006726 49 6 0.000203100 -0.000213628 -0.000048868 50 6 0.000155169 -0.000137971 -0.000080374 51 1 -0.000079412 0.000053168 0.000046517 52 1 0.000043390 0.000032622 0.000012460 53 1 0.000040318 -0.000080497 0.000043197 54 6 0.000222006 -0.000098461 -0.000024767 55 1 0.000009673 0.000020603 0.000036294 56 6 0.000077449 -0.000014808 0.000022866 57 1 0.000005833 -0.000008077 0.000010042 58 1 -0.000003949 -0.000011413 -0.000014357 59 17 0.000360855 0.000507333 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174014 RMS 0.000295441 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 = 0.18438 NET REACTION COORDINATE UP TO THIS POINT = 21.46377 # 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 3.632158 -0.452428 0.814961 2 6 0 2.246117 0.412157 0.538056 3 6 0 2.382936 0.817316 -0.851727 4 6 0 2.226540 -0.234121 -1.857033 5 6 0 3.530926 -1.100301 -1.664360 6 6 0 3.669809 -1.575270 -0.231218 7 1 0 1.483802 -0.371689 0.598499 8 1 0 1.362616 -0.870599 -1.654800 9 1 0 2.186303 0.151092 -2.877155 10 1 0 3.446102 -1.941303 -2.356879 11 1 0 4.401304 -0.518648 -1.981186 12 1 0 2.869996 -2.292794 -0.008958 13 6 0 3.499319 -1.070717 2.209674 14 1 0 2.545522 -1.585752 2.342299 15 1 0 4.296212 -1.813055 2.327147 16 1 0 3.619997 -0.337981 3.006505 17 6 0 4.884498 0.422929 0.771539 18 1 0 4.806685 1.267522 1.459236 19 1 0 5.740985 -0.176514 1.087547 20 1 0 5.115171 0.811052 -0.222346 21 6 0 2.977502 2.094278 -1.288049 22 1 0 2.187251 2.676407 -1.779074 23 1 0 3.397284 2.693122 -0.482910 24 1 0 3.730523 1.913931 -2.062913 25 6 0 1.938512 1.491781 1.571648 26 1 0 2.160335 1.104059 2.567143 27 1 0 2.574842 2.371002 1.439130 28 6 0 0.449113 1.893591 1.538382 29 1 0 -0.158070 1.008708 1.745962 30 1 0 0.278228 2.585951 2.371001 31 6 0 -0.785198 1.990452 -0.664112 32 1 0 -1.026605 2.600832 -1.535945 33 6 0 0.021682 2.558382 0.258119 34 6 0 0.474322 3.984458 0.088458 35 1 0 1.543354 4.120797 0.283280 36 1 0 0.254023 4.370415 -0.909716 37 1 0 -0.048064 4.625036 0.809079 38 6 0 -1.521494 0.687115 -0.617241 39 1 0 -1.185725 0.047268 0.204029 40 7 0 6.638551 -3.420438 -0.285962 41 1 0 6.345195 -4.338332 -0.601415 42 1 0 7.336200 -3.097311 -0.948697 43 1 0 7.121198 -3.561051 0.594706 44 1 0 4.620457 -2.118585 -0.131047 45 1 0 -1.331916 0.137107 -1.547688 46 6 0 -3.045281 0.918231 -0.479477 47 1 0 -3.239533 1.393967 0.486140 48 1 0 -3.359497 1.632637 -1.251509 49 6 0 -3.866877 -0.342037 -0.610402 50 6 0 -3.945518 -0.924954 -1.992953 51 1 0 -2.969114 -1.280107 -2.340743 52 1 0 -4.642734 -1.758384 -2.067863 53 1 0 -4.274038 -0.158801 -2.703161 54 6 0 -4.488507 -0.845897 0.468144 55 1 0 -4.405501 -0.306689 1.409959 56 6 0 -5.315828 -2.081079 0.525293 57 1 0 -5.051993 -2.688834 1.391589 58 1 0 -5.235185 -2.696273 -0.368171 59 17 0 -7.074763 -1.700266 0.726643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3444689 0.0889020 0.0803405 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1992.0047041912 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000105 -0.000086 -0.000075 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) = -1298.97016091 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 0.10074547D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91290393D-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 -0.000175163 -0.000403798 -0.000600560 2 6 0.000420001 0.000317679 0.000336889 3 6 -0.000164472 0.000366198 0.000309852 4 6 -0.000504101 0.000218005 -0.000065970 5 6 -0.000420468 0.000194337 0.000034822 6 6 -0.000908258 0.000443353 -0.000303628 7 1 -0.000153381 -0.000152709 0.000005075 8 1 -0.000046649 -0.000085891 -0.000040364 9 1 0.000015824 0.000033628 -0.000114564 10 1 -0.000008552 -0.000094336 -0.000040735 11 1 0.000093103 0.000030704 -0.000036816 12 1 0.000127907 -0.000006557 0.000055608 13 6 0.001062072 -0.001288830 -0.001253910 14 1 -0.000671952 -0.000299647 0.000149038 15 1 -0.000608447 0.000829128 0.000072079 16 1 0.000106373 0.000630275 0.000986692 17 6 -0.000975717 -0.000275626 -0.000313972 18 1 0.000146079 0.000584641 0.000372422 19 1 0.000354544 -0.000348343 0.000133099 20 1 0.000089247 0.000042459 -0.000142977 21 6 0.000119461 0.000381997 0.000401194 22 1 0.000118157 -0.000057307 0.000128936 23 1 -0.000211834 -0.000203042 -0.000321922 24 1 -0.000072024 0.000014251 -0.000019471 25 6 -0.000148640 0.000020791 0.000151360 26 1 -0.000030339 0.000015143 -0.000053739 27 1 -0.000008398 -0.000053136 -0.000032203 28 6 -0.000016120 0.000192421 0.000154445 29 1 0.000012026 0.000001891 -0.000015326 30 1 0.000012141 -0.000027039 -0.000019631 31 6 0.000399494 -0.000348918 -0.000118227 32 1 -0.000005274 -0.000008776 0.000059747 33 6 0.000138487 -0.000113439 -0.000022881 34 6 0.000097075 0.000238019 -0.000218874 35 1 -0.000319164 -0.000017167 -0.000040827 36 1 0.000104195 -0.000091683 0.000318704 37 1 0.000208968 -0.000248932 -0.000294880 38 6 0.000346222 -0.000342971 0.000114425 39 1 -0.000021185 0.000025705 -0.000021402 40 7 0.000040576 0.000932746 -0.000344183 41 1 -0.000204879 -0.000515143 -0.000145176 42 1 -0.000314812 -0.000131011 0.000440210 43 1 0.000253237 -0.000017142 0.000316962 44 1 0.000337912 -0.000275385 0.000067074 45 1 -0.000020759 0.000024555 0.000012015 46 6 0.000324703 -0.000217875 -0.000079165 47 1 -0.000018262 0.000000206 -0.000008618 48 1 -0.000010048 -0.000018407 0.000027325 49 6 0.000287747 -0.000103934 0.000009798 50 6 0.000173937 -0.000147893 0.000057232 51 1 0.000081090 -0.000036118 -0.000036459 52 1 -0.000040681 -0.000043961 -0.000009861 53 1 -0.000042778 0.000055649 -0.000029274 54 6 0.000215967 -0.000078096 0.000077632 55 1 -0.000034702 -0.000047024 -0.000090917 56 6 0.000090892 -0.000018912 0.000043000 57 1 -0.000004226 0.000005998 -0.000010851 58 1 0.000001014 0.000012188 0.000008587 59 17 0.000382833 0.000507082 0.000003164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288830 RMS 0.000308350 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 = 0.18428 NET REACTION COORDINATE UP TO THIS POINT = 21.64805 # 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 3.628697 -0.453534 0.812927 2 6 0 2.245748 0.413555 0.540740 3 6 0 2.379763 0.821107 -0.849215 4 6 0 2.220452 -0.228504 -1.857253 5 6 0 3.523442 -1.098048 -1.666664 6 6 0 3.663138 -1.574377 -0.234512 7 1 0 1.480951 -0.368969 0.600237 8 1 0 1.355105 -0.864147 -1.657020 9 1 0 2.181224 0.159532 -2.876877 10 1 0 3.434767 -1.939195 -2.359372 11 1 0 4.395656 -0.518941 -1.985110 12 1 0 2.863956 -2.291837 -0.011127 13 6 0 3.498043 -1.074548 2.206695 14 1 0 2.541574 -1.588105 2.342075 15 1 0 4.292870 -1.814646 2.323943 16 1 0 3.621657 -0.343040 3.008902 17 6 0 4.881008 0.420684 0.770256 18 1 0 4.810839 1.265209 1.462044 19 1 0 5.737641 -0.184370 1.081360 20 1 0 5.111832 0.811148 -0.223375 21 6 0 2.976745 2.097070 -1.284978 22 1 0 2.190223 2.678328 -1.781832 23 1 0 3.392010 2.697375 -0.480397 24 1 0 3.733390 1.914142 -2.055978 25 6 0 1.938152 1.492616 1.574640 26 1 0 2.158836 1.104174 2.569964 27 1 0 2.575680 2.370895 1.442788 28 6 0 0.449254 1.895693 1.540019 29 1 0 -0.158658 1.011733 1.749215 30 1 0 0.278570 2.590251 2.370700 31 6 0 -0.779547 1.985270 -0.665661 32 1 0 -1.019254 2.593102 -1.539565 33 6 0 0.024127 2.556841 0.257333 34 6 0 0.475627 3.982913 0.085100 35 1 0 1.542803 4.121152 0.285979 36 1 0 0.260853 4.365424 -0.915048 37 1 0 -0.051506 4.624375 0.800303 38 6 0 -1.516341 0.682371 -0.616156 39 1 0 -1.181755 0.044370 0.206915 40 7 0 6.634787 -3.416706 -0.282618 41 1 0 6.342952 -4.334991 -0.599674 42 1 0 7.334050 -3.092005 -0.941490 43 1 0 7.115056 -3.557262 0.600010 44 1 0 4.614136 -2.120075 -0.135599 45 1 0 -1.326573 0.130157 -1.545191 46 6 0 -3.040154 0.914876 -0.480265 47 1 0 -3.235145 1.391942 0.484528 48 1 0 -3.353149 1.628510 -1.253368 49 6 0 -3.862571 -0.344778 -0.610491 50 6 0 -3.942067 -0.927921 -1.992863 51 1 0 -2.965206 -1.280176 -2.342848 52 1 0 -4.636968 -1.763437 -2.066519 53 1 0 -4.274451 -0.162559 -2.702325 54 6 0 -4.485069 -0.847408 0.468158 55 1 0 -4.402279 -0.307660 1.409317 56 6 0 -5.314186 -2.081324 0.525904 57 1 0 -5.051481 -2.688992 1.392565 58 1 0 -5.234335 -2.697084 -0.367201 59 17 0 -7.072525 -1.697472 0.726677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3447457 0.0890109 0.0804443 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1992.7103610239 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000114 -0.000086 -0.000004 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) = -1298.97023428 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10060918D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91526275D-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 -0.000454793 0.000227313 0.000297210 2 6 -0.000492699 -0.000163484 -0.000164715 3 6 -0.000379142 0.000071004 -0.000088808 4 6 -0.000280386 0.000454787 0.000034735 5 6 -0.000441319 0.000105589 -0.000493606 6 6 0.000191211 -0.000214644 -0.000162499 7 1 0.000133606 0.000110540 -0.000011367 8 1 0.000098632 0.000080052 0.000026956 9 1 -0.000008832 -0.000090047 0.000203713 10 1 0.000063708 0.000194718 0.000133228 11 1 -0.000269536 -0.000101789 0.000094868 12 1 -0.000113351 -0.000009022 0.000007720 13 6 -0.001123446 0.000884032 0.000864142 14 1 0.000511255 0.000159961 -0.000144968 15 1 0.000685252 -0.000718257 -0.000022816 16 1 -0.000271117 -0.000502399 -0.000873700 17 6 0.000869441 -0.000088765 0.000142097 18 1 -0.000142212 -0.000589772 -0.000411082 19 1 -0.000400067 0.000425994 -0.000137061 20 1 -0.000079261 -0.000064458 0.000197036 21 6 -0.000080852 -0.000063642 -0.000176261 22 1 -0.000105655 0.000056439 -0.000050570 23 1 0.000238819 0.000199158 0.000336416 24 1 -0.000074393 0.000030560 0.000079192 25 6 0.000105885 -0.000058837 0.000219960 26 1 0.000021393 -0.000021049 0.000054841 27 1 0.000016819 0.000068787 0.000013515 28 6 0.000022482 0.000095407 0.000094614 29 1 -0.000007189 -0.000000943 0.000005411 30 1 -0.000012428 0.000013424 0.000002048 31 6 0.000359223 -0.000335404 -0.000025765 32 1 -0.000003167 0.000021899 -0.000043877 33 6 0.000142840 -0.000112472 -0.000075761 34 6 0.000151056 -0.000166502 -0.000220529 35 1 -0.000028262 0.000023401 -0.000000138 36 1 0.000007145 -0.000003879 0.000008416 37 1 -0.000039082 0.000047744 0.000012604 38 6 0.000332367 -0.000289090 0.000085439 39 1 -0.000001654 -0.000001846 0.000004257 40 7 -0.000311022 0.000397015 0.000584547 41 1 -0.000009733 -0.000161610 -0.000056587 42 1 0.000152875 0.000047936 -0.000187048 43 1 -0.000063474 -0.000020253 -0.000076374 44 1 -0.000313155 0.000207071 -0.000040382 45 1 -0.000000143 -0.000003832 -0.000003840 46 6 0.000336809 -0.000203578 -0.000016194 47 1 0.000001506 0.000007462 0.000006274 48 1 -0.000007602 0.000019314 -0.000023122 49 6 0.000215553 -0.000187246 -0.000006733 50 6 0.000222199 -0.000168846 -0.000029932 51 1 -0.000020430 0.000008643 0.000006712 52 1 -0.000017776 -0.000025978 -0.000011523 53 1 -0.000008281 0.000002779 0.000011225 54 6 0.000190037 -0.000126301 -0.000092688 55 1 0.000019700 0.000057436 0.000099896 56 6 0.000083028 -0.000016170 0.000015433 57 1 -0.000000234 -0.000000590 0.000006934 58 1 -0.000003331 -0.000007711 -0.000003291 59 17 0.000391184 0.000499948 0.000001795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123446 RMS 0.000253952 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 = 0.18468 NET REACTION COORDINATE UP TO THIS POINT = 21.83273 # 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 3.625036 -0.453878 0.812040 2 6 0 2.242789 0.414388 0.540970 3 6 0 2.375145 0.824694 -0.848490 4 6 0 2.213898 -0.223675 -1.856762 5 6 0 3.515627 -1.094818 -1.669137 6 6 0 3.657208 -1.573865 -0.237588 7 1 0 1.477883 -0.367206 0.600326 8 1 0 1.348183 -0.857881 -1.655217 9 1 0 2.173019 0.164571 -2.875582 10 1 0 3.426803 -1.933773 -2.363203 11 1 0 4.386428 -0.514970 -1.986626 12 1 0 2.855784 -2.289508 -0.014516 13 6 0 3.494872 -1.076118 2.205491 14 1 0 2.540593 -1.590444 2.338997 15 1 0 4.291238 -1.818669 2.319363 16 1 0 3.617017 -0.346276 3.004484 17 6 0 4.880983 0.417181 0.768614 18 1 0 4.808577 1.259258 1.460084 19 1 0 5.736278 -0.186792 1.078906 20 1 0 5.109839 0.808972 -0.224202 21 6 0 2.976172 2.099879 -1.282468 22 1 0 2.194304 2.683334 -1.784730 23 1 0 3.390850 2.699406 -0.475179 24 1 0 3.736872 1.913932 -2.048493 25 6 0 1.938187 1.491933 1.577487 26 1 0 2.157595 1.101381 2.572426 27 1 0 2.576961 2.369823 1.447523 28 6 0 0.449766 1.897479 1.542153 29 1 0 -0.159702 1.015148 1.753695 30 1 0 0.279727 2.595033 2.370508 31 6 0 -0.773572 1.980024 -0.666810 32 1 0 -1.010738 2.584872 -1.543651 33 6 0 0.027041 2.555084 0.256904 34 6 0 0.477074 3.981253 0.082199 35 1 0 1.542592 4.122668 0.289927 36 1 0 0.268066 4.359662 -0.920862 37 1 0 -0.056735 4.624575 0.791328 38 6 0 -1.510792 0.677517 -0.614713 39 1 0 -1.177392 0.041472 0.210367 40 7 0 6.631463 -3.412545 -0.278974 41 1 0 6.344383 -4.333786 -0.595098 42 1 0 7.330115 -3.085754 -0.937627 43 1 0 7.111822 -3.550175 0.604185 44 1 0 4.606107 -2.120885 -0.140402 45 1 0 -1.320479 0.122780 -1.542146 46 6 0 -3.034671 0.911471 -0.480882 47 1 0 -3.230292 1.389984 0.483064 48 1 0 -3.345997 1.624418 -1.255360 49 6 0 -3.858382 -0.347500 -0.610654 50 6 0 -3.939107 -0.930471 -1.993099 51 1 0 -2.961967 -1.279703 -2.345576 52 1 0 -4.631749 -1.768100 -2.065801 53 1 0 -4.275490 -0.165521 -2.701292 54 6 0 -4.481570 -0.848909 0.468148 55 1 0 -4.397746 -0.308904 1.409334 56 6 0 -5.312594 -2.081534 0.526413 57 1 0 -5.051015 -2.689014 1.393545 58 1 0 -5.233523 -2.698003 -0.366258 59 17 0 -7.070290 -1.694633 0.726689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3450833 0.0891168 0.0805499 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1993.4485464573 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000103 -0.000060 -0.000026 Rot= 1.000000 0.000003 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) = -1298.97030542 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 0.99051843D+02 **** Warning!!: The smallest alpha delta epsilon is 0.91837839D-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 0.000198334 -0.000290980 -0.000417445 2 6 0.000259170 0.000257064 0.000287494 3 6 -0.000195589 0.000400231 0.000251818 4 6 -0.000475335 0.000214520 0.000051931 5 6 -0.000592496 0.000261993 0.000247141 6 6 -0.000999454 0.000258326 -0.000111476 7 1 -0.000128193 -0.000113971 0.000011574 8 1 -0.000076404 -0.000084565 0.000005867 9 1 0.000013988 0.000070594 -0.000188164 10 1 -0.000051686 -0.000224736 -0.000165742 11 1 0.000360714 0.000146025 -0.000114334 12 1 0.000123273 0.000023953 -0.000037265 13 6 0.000604285 -0.001189864 -0.001383074 14 1 -0.000564306 -0.000318535 0.000071867 15 1 -0.000375353 0.000517481 0.000100514 16 1 0.000186175 0.000815419 0.001021153 17 6 -0.001157276 -0.000246153 -0.000347090 18 1 0.000127351 0.000536494 0.000369833 19 1 0.000360671 -0.000382955 0.000149745 20 1 0.000098442 0.000037635 -0.000179141 21 6 0.000026247 0.000389399 0.000509006 22 1 0.000118166 -0.000075587 0.000133290 23 1 -0.000223491 -0.000239611 -0.000371155 24 1 -0.000000190 -0.000003417 -0.000090605 25 6 -0.000144129 0.000038727 0.000150570 26 1 -0.000011090 0.000013897 -0.000066713 27 1 -0.000014227 -0.000074081 -0.000016270 28 6 0.000011471 0.000166679 0.000138754 29 1 0.000010131 -0.000001994 -0.000007431 30 1 0.000016510 -0.000025705 -0.000017354 31 6 0.000371849 -0.000323448 -0.000154191 32 1 -0.000000422 -0.000012607 0.000043952 33 6 0.000171462 -0.000100674 0.000001553 34 6 0.000069613 0.000025984 -0.000174948 35 1 -0.000100657 -0.000010601 -0.000005251 36 1 0.000030267 -0.000024134 0.000069421 37 1 0.000086834 -0.000108747 -0.000115687 38 6 0.000336226 -0.000319562 0.000101732 39 1 -0.000010655 0.000011016 -0.000003616 40 7 -0.000453179 -0.000415715 0.000363310 41 1 0.000218158 0.000654251 0.000168851 42 1 0.000099415 0.000003341 -0.000159860 43 1 -0.000089304 0.000017651 -0.000113141 44 1 0.000352138 -0.000152323 0.000036274 45 1 -0.000006206 0.000007491 0.000001706 46 6 0.000322089 -0.000211863 -0.000075244 47 1 -0.000003719 0.000004317 0.000001784 48 1 -0.000008037 0.000005749 0.000011172 49 6 0.000234577 -0.000180882 -0.000045726 50 6 0.000188610 -0.000172673 -0.000050989 51 1 -0.000068294 0.000045455 0.000034716 52 1 0.000031223 0.000042083 0.000010079 53 1 0.000024551 -0.000055977 0.000029650 54 6 0.000231025 -0.000069508 0.000035993 55 1 -0.000007938 -0.000017960 -0.000031499 56 6 0.000090671 -0.000003370 0.000049318 57 1 0.000000902 -0.000004857 0.000002651 58 1 -0.000006673 -0.000004138 -0.000013324 59 17 0.000389764 0.000495418 -0.000005984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383074 RMS 0.000290926 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 = 0.18532 NET REACTION COORDINATE UP TO THIS POINT = 22.01805 # 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 3.622273 -0.455271 0.810226 2 6 0 2.241838 0.415737 0.543428 3 6 0 2.371321 0.828563 -0.846156 4 6 0 2.207621 -0.218390 -1.856135 5 6 0 3.508417 -1.091745 -1.671041 6 6 0 3.651122 -1.573179 -0.240684 7 1 0 1.474796 -0.364677 0.602034 8 1 0 1.341149 -0.852003 -1.654921 9 1 0 2.166540 0.171627 -2.874704 10 1 0 3.416479 -1.930252 -2.366331 11 1 0 4.381175 -0.513632 -1.989522 12 1 0 2.850820 -2.289462 -0.017617 13 6 0 3.492575 -1.080147 2.202143 14 1 0 2.536093 -1.593003 2.336864 15 1 0 4.286765 -1.822513 2.315844 16 1 0 3.618352 -0.350617 3.005890 17 6 0 4.876643 0.415320 0.767160 18 1 0 4.809497 1.257217 1.461743 19 1 0 5.732128 -0.192541 1.074436 20 1 0 5.106217 0.808445 -0.225625 21 6 0 2.974973 2.102484 -1.279779 22 1 0 2.196595 2.685489 -1.787093 23 1 0 3.386172 2.703122 -0.473248 24 1 0 3.738770 1.913993 -2.042652 25 6 0 1.937875 1.492530 1.580492 26 1 0 2.156521 1.100991 2.575066 27 1 0 2.577905 2.369420 1.451188 28 6 0 0.450032 1.899489 1.543947 29 1 0 -0.160287 1.018179 1.757298 30 1 0 0.280262 2.599408 2.370270 31 6 0 -0.767576 1.974701 -0.668494 32 1 0 -1.002717 2.576856 -1.547698 33 6 0 0.029728 2.553411 0.256164 34 6 0 0.478490 3.979618 0.078798 35 1 0 1.542352 4.123263 0.291059 36 1 0 0.273500 4.354789 -0.925907 37 1 0 -0.059156 4.623753 0.783299 38 6 0 -1.505352 0.672604 -0.613673 39 1 0 -1.173241 0.038554 0.213451 40 7 0 6.628248 -3.408582 -0.275416 41 1 0 6.338289 -4.325496 -0.594969 42 1 0 7.331295 -3.084428 -0.932064 43 1 0 7.103328 -3.550270 0.609159 44 1 0 4.601644 -2.120210 -0.145868 45 1 0 -1.314635 0.115406 -1.539557 46 6 0 -3.029305 0.908133 -0.481766 47 1 0 -3.225332 1.387924 0.481483 48 1 0 -3.339195 1.620694 -1.257185 49 6 0 -3.854371 -0.350099 -0.610951 50 6 0 -3.935867 -0.933325 -1.993094 51 1 0 -2.958353 -1.279536 -2.346617 52 1 0 -4.626080 -1.772866 -2.064607 53 1 0 -4.275186 -0.169676 -2.700969 54 6 0 -4.477777 -0.850381 0.468247 55 1 0 -4.392912 -0.310187 1.409227 56 6 0 -5.310827 -2.081679 0.527062 57 1 0 -5.050388 -2.689215 1.394514 58 1 0 -5.232784 -2.698699 -0.365365 59 17 0 -7.067936 -1.691721 0.726782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3453917 0.0892308 0.0806582 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1994.2367098327 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000125 -0.000098 -0.000033 Rot= 1.000000 0.000008 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) = -1298.97037854 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 0.97987036D+02 **** Warning!!: The smallest alpha delta epsilon is 0.92185059D-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 -0.000814525 0.000158944 0.000104424 2 6 -0.000412984 -0.000149457 -0.000230347 3 6 -0.000276972 0.000124144 0.000169497 4 6 -0.000377325 0.000345562 0.000010681 5 6 -0.000380987 0.000127953 -0.000391316 6 6 0.000185201 -0.000058188 -0.000305415 7 1 0.000132704 0.000107637 0.000002392 8 1 0.000028014 0.000010556 -0.000004802 9 1 -0.000010121 -0.000022971 0.000070961 10 1 0.000041836 0.000110151 0.000098398 11 1 -0.000206123 -0.000084796 0.000060447 12 1 -0.000078740 -0.000035755 0.000046114 13 6 -0.000473643 0.000661111 0.000863365 14 1 0.000248824 0.000108661 -0.000071824 15 1 0.000393434 -0.000361195 -0.000003466 16 1 -0.000268046 -0.000616009 -0.000832372 17 6 0.000766063 -0.000088494 0.000060422 18 1 -0.000084827 -0.000312053 -0.000258017 19 1 -0.000185145 0.000265545 -0.000079351 20 1 -0.000080868 -0.000051150 0.000178572 21 6 -0.000111535 0.000041493 -0.000187307 22 1 -0.000037156 0.000017486 -0.000001727 23 1 0.000180644 0.000153424 0.000262894 24 1 -0.000103371 0.000015950 0.000097967 25 6 0.000092978 -0.000058258 0.000205297 26 1 -0.000003894 0.000000800 0.000055212 27 1 0.000010984 0.000053097 0.000012287 28 6 0.000002347 0.000110049 0.000102924 29 1 0.000001629 0.000014135 -0.000003746 30 1 -0.000002652 -0.000003009 -0.000016931 31 6 0.000376238 -0.000303234 -0.000036616 32 1 0.000010591 -0.000016612 0.000017721 33 6 0.000124290 -0.000107655 -0.000089032 34 6 0.000066664 -0.000289591 -0.000217155 35 1 0.000176633 0.000003454 0.000042423 36 1 -0.000030272 0.000036200 -0.000160979 37 1 -0.000136597 0.000128974 0.000140671 38 6 0.000326350 -0.000295208 0.000076986 39 1 -0.000004368 0.000013839 -0.000018003 40 7 0.000234186 0.001360147 -0.000353070 41 1 -0.000387027 -0.001009309 -0.000246885 42 1 -0.000355750 -0.000080417 0.000544636 43 1 0.000275749 -0.000023373 0.000308319 44 1 -0.000302813 0.000118504 0.000006499 45 1 -0.000005436 0.000004958 0.000014998 46 6 0.000316281 -0.000196925 -0.000057359 47 1 -0.000002346 -0.000004000 -0.000005958 48 1 0.000001040 -0.000013843 0.000003061 49 6 0.000262686 -0.000119974 0.000015347 50 6 0.000169879 -0.000165669 0.000055513 51 1 0.000079810 -0.000045256 -0.000046661 52 1 -0.000021477 -0.000030508 -0.000005402 53 1 -0.000036501 0.000058630 -0.000033981 54 6 0.000195201 -0.000093341 0.000019359 55 1 -0.000012960 -0.000016819 -0.000029634 56 6 0.000097180 -0.000010091 0.000031207 57 1 -0.000003165 0.000004866 -0.000005199 58 1 0.000003839 0.000009851 0.000012895 59 17 0.000406350 0.000497036 0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360147 RMS 0.000254638 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 = 0.18558 NET REACTION COORDINATE UP TO THIS POINT = 22.20363 # 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 3.617682 -0.454816 0.809418 2 6 0 2.239012 0.416253 0.543959 3 6 0 2.366909 0.832031 -0.844845 4 6 0 2.201000 -0.213314 -1.856216 5 6 0 3.500547 -1.089144 -1.673709 6 6 0 3.644987 -1.571963 -0.243702 7 1 0 1.471779 -0.363046 0.602544 8 1 0 1.333756 -0.845858 -1.655128 9 1 0 2.159432 0.178293 -2.874106 10 1 0 3.406187 -1.927247 -2.368967 11 1 0 4.373375 -0.512299 -1.993352 12 1 0 2.843139 -2.286973 -0.020501 13 6 0 3.490221 -1.081943 2.201155 14 1 0 2.535054 -1.596074 2.334545 15 1 0 4.286049 -1.824499 2.312243 16 1 0 3.613478 -0.354539 3.002808 17 6 0 4.876907 0.412171 0.765968 18 1 0 4.811090 1.252484 1.461484 19 1 0 5.731360 -0.197424 1.070228 20 1 0 5.103927 0.807057 -0.226072 21 6 0 2.973740 2.105279 -1.277174 22 1 0 2.199559 2.689615 -1.789205 23 1 0 3.384322 2.705560 -0.468936 24 1 0 3.740722 1.913410 -2.035633 25 6 0 1.937696 1.491878 1.583252 26 1 0 2.154889 1.098858 2.577666 27 1 0 2.579084 2.368160 1.455516 28 6 0 0.450410 1.901194 1.545863 29 1 0 -0.161317 1.021390 1.761170 30 1 0 0.281250 2.603723 2.370004 31 6 0 -0.761639 1.969550 -0.669624 32 1 0 -0.994401 2.568905 -1.551299 33 6 0 0.032523 2.551687 0.255736 34 6 0 0.479962 3.977890 0.076005 35 1 0 1.542256 4.124380 0.298621 36 1 0 0.283742 4.348102 -0.933366 37 1 0 -0.067005 4.624452 0.772903 38 6 0 -1.499920 0.667943 -0.612498 39 1 0 -1.168908 0.035627 0.216291 40 7 0 6.624606 -3.405147 -0.272402 41 1 0 6.340359 -4.327041 -0.590546 42 1 0 7.324849 -3.074757 -0.926011 43 1 0 7.101803 -3.541972 0.613217 44 1 0 4.593068 -2.121094 -0.149275 45 1 0 -1.308828 0.108549 -1.536921 46 6 0 -3.023895 0.904846 -0.482522 47 1 0 -3.220546 1.386060 0.479865 48 1 0 -3.332334 1.616521 -1.259260 49 6 0 -3.849912 -0.352755 -0.611059 50 6 0 -3.932377 -0.936104 -1.993116 51 1 0 -2.954590 -1.280149 -2.348882 52 1 0 -4.620771 -1.777399 -2.063574 53 1 0 -4.275050 -0.172898 -2.700150 54 6 0 -4.474268 -0.851766 0.468199 55 1 0 -4.389315 -0.311062 1.408705 56 6 0 -5.309064 -2.081802 0.527632 57 1 0 -5.049730 -2.689083 1.395573 58 1 0 -5.231657 -2.699516 -0.364312 59 17 0 -7.065557 -1.688899 0.726734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3457005 0.0893400 0.0807666 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1994.9399906605 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000096 -0.000077 -0.000015 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) = -1298.97044769 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 0.97773737D+02 **** Warning!!: The smallest alpha delta epsilon is 0.92438521D-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 0.000484165 -0.000353416 -0.000253949 2 6 0.000254241 0.000355753 0.000430997 3 6 -0.000335570 0.000259592 -0.000046455 4 6 -0.000356801 0.000308279 -0.000013590 5 6 -0.000417605 0.000139000 -0.000107609 6 6 -0.000796246 0.000189997 -0.000002618 7 1 -0.000178966 -0.000156436 -0.000007290 8 1 0.000002591 -0.000000478 0.000002191 9 1 -0.000006084 -0.000030901 0.000032662 10 1 0.000013624 0.000069367 0.000027994 11 1 -0.000041415 0.000004519 0.000016013 12 1 0.000023543 0.000046192 -0.000016911 13 6 -0.000124225 -0.000814957 -0.001131229 14 1 -0.000180040 -0.000166667 0.000030337 15 1 -0.000103104 0.000199612 0.000044899 16 1 0.000155370 0.000676963 0.000791126 17 6 -0.000833416 -0.000245939 -0.000063714 18 1 0.000071300 0.000079689 0.000074687 19 1 -0.000028917 -0.000059823 0.000041140 20 1 0.000101127 0.000054803 -0.000162387 21 6 0.000027240 0.000204450 0.000409619 22 1 0.000014574 0.000004176 0.000050434 23 1 -0.000113531 -0.000120230 -0.000178677 24 1 0.000031874 0.000024594 -0.000090501 25 6 -0.000140726 0.000032369 0.000153419 26 1 -0.000000011 -0.000014743 -0.000053630 27 1 -0.000006103 -0.000045870 -0.000015386 28 6 0.000009309 0.000132550 0.000123244 29 1 -0.000005033 -0.000004330 0.000005133 30 1 0.000000080 0.000011304 0.000009383 31 6 0.000360357 -0.000336386 -0.000116497 32 1 -0.000001291 0.000012467 -0.000020916 33 6 0.000158883 -0.000106411 -0.000010830 34 6 0.000156919 0.000313211 -0.000227406 35 1 -0.000446369 -0.000002032 -0.000103662 36 1 0.000102818 -0.000114022 0.000467835 37 1 0.000287296 -0.000284447 -0.000353413 38 6 0.000329877 -0.000293985 0.000080314 39 1 -0.000005316 -0.000006882 0.000022020 40 7 -0.000884935 -0.000910525 0.001399525 41 1 0.000482233 0.001050486 0.000226687 42 1 0.000597521 0.000129176 -0.000882564 43 1 -0.000417602 -0.000019707 -0.000493409 44 1 0.000307127 -0.000084355 -0.000027786 45 1 -0.000000039 -0.000004471 -0.000012727 46 6 0.000331250 -0.000199653 -0.000045036 47 1 -0.000003208 0.000005418 0.000002021 48 1 -0.000005953 0.000017080 -0.000006952 49 6 0.000215392 -0.000191272 -0.000021434 50 6 0.000225439 -0.000221357 -0.000062826 51 1 -0.000078137 0.000041317 0.000031384 52 1 0.000029318 0.000045855 0.000002716 53 1 0.000013308 -0.000035774 0.000021729 54 6 0.000211607 -0.000085348 -0.000054672 55 1 0.000015829 0.000033155 0.000063999 56 6 0.000095568 -0.000008067 0.000039852 57 1 -0.000000725 -0.000001828 0.000002369 58 1 -0.000007089 -0.000010771 -0.000012852 59 17 0.000408673 0.000489712 -0.000006804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001399525 RMS 0.000294898 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 = 0.18625 NET REACTION COORDINATE UP TO THIS POINT = 22.38988 # 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 3.615788 -0.457164 0.807572 2 6 0 2.237966 0.417964 0.546334 3 6 0 2.362541 0.835668 -0.843059 4 6 0 2.194303 -0.208710 -1.855341 5 6 0 3.493200 -1.085583 -1.675495 6 6 0 3.639110 -1.571843 -0.246851 7 1 0 1.468510 -0.360378 0.604230 8 1 0 1.326478 -0.840403 -1.653938 9 1 0 2.151546 0.183806 -2.872676 10 1 0 3.399124 -1.921101 -2.373076 11 1 0 4.365019 -0.507414 -1.993637 12 1 0 2.836890 -2.286191 -0.023418 13 6 0 3.487726 -1.085551 2.198038 14 1 0 2.532179 -1.599224 2.332153 15 1 0 4.282752 -1.828344 2.308204 16 1 0 3.613295 -0.358437 3.002671 17 6 0 4.872866 0.409765 0.764389 18 1 0 4.808020 1.249234 1.460878 19 1 0 5.726874 -0.199942 1.068804 20 1 0 5.101688 0.805645 -0.227426 21 6 0 2.972609 2.107851 -1.274457 22 1 0 2.202093 2.693142 -1.790937 23 1 0 3.380655 2.708188 -0.465555 24 1 0 3.742762 1.914302 -2.029842 25 6 0 1.937356 1.492560 1.586420 26 1 0 2.153453 1.098013 2.580419 27 1 0 2.579870 2.368129 1.459816 28 6 0 0.450502 1.903380 1.547710 29 1 0 -0.162315 1.024820 1.765116 30 1 0 0.281613 2.608676 2.369625 31 6 0 -0.755618 1.964314 -0.671398 32 1 0 -0.986025 2.560763 -1.555832 33 6 0 0.035154 2.550146 0.254912 34 6 0 0.481337 3.976414 0.072689 35 1 0 1.541861 4.125111 0.294773 36 1 0 0.284889 4.345148 -0.935306 37 1 0 -0.065368 4.622488 0.767429 38 6 0 -1.494379 0.663064 -0.611451 39 1 0 -1.164682 0.032848 0.219546 40 7 0 6.621416 -3.400773 -0.268523 41 1 0 6.335377 -4.318718 -0.590120 42 1 0 7.326251 -3.074815 -0.923147 43 1 0 7.093757 -3.543098 0.616819 44 1 0 4.588333 -2.121227 -0.155695 45 1 0 -1.302806 0.101041 -1.534252 46 6 0 -3.018425 0.901506 -0.483469 47 1 0 -3.215644 1.384160 0.478081 48 1 0 -3.325350 1.612570 -1.261404 49 6 0 -3.845726 -0.355415 -0.611337 50 6 0 -3.929193 -0.938990 -1.993250 51 1 0 -2.951320 -1.280765 -2.350550 52 1 0 -4.615875 -1.781666 -2.062712 53 1 0 -4.274640 -0.176472 -2.699628 54 6 0 -4.470561 -0.853104 0.468241 55 1 0 -4.384564 -0.312094 1.408640 56 6 0 -5.307243 -2.081878 0.528319 57 1 0 -5.049041 -2.688979 1.396711 58 1 0 -5.230685 -2.700306 -0.363223 59 17 0 -7.063141 -1.686005 0.726806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3460027 0.0894546 0.0808751 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1995.7413625640 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000142 -0.000066 -0.000034 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) = -1298.97052099 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 0.10014957D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92846112D-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 -0.000860510 0.000335325 0.000022366 2 6 -0.000416543 -0.000306214 -0.000330452 3 6 -0.000234852 0.000197098 0.000323824 4 6 -0.000469711 0.000285676 0.000148884 5 6 -0.000652885 0.000310032 0.000059144 6 6 -0.000165134 -0.000057100 -0.000323512 7 1 0.000208952 0.000152166 0.000021176 8 1 0.000020353 -0.000001466 0.000021962 9 1 0.000012903 0.000028959 -0.000056080 10 1 -0.000048403 -0.000227863 -0.000149869 11 1 0.000314717 0.000102747 -0.000095527 12 1 0.000063572 -0.000034221 -0.000025533 13 6 -0.000000755 0.000089008 0.000269783 14 1 -0.000072883 -0.000038644 -0.000048901 15 1 0.000141469 -0.000103528 0.000069923 16 1 -0.000099801 -0.000232895 -0.000345245 17 6 0.000209466 0.000004057 -0.000264603 18 1 -0.000042819 0.000138780 0.000076434 19 1 0.000237950 -0.000131862 0.000031681 20 1 -0.000091176 -0.000099270 0.000140072 21 6 -0.000100782 0.000173226 -0.000019550 22 1 0.000042758 -0.000044392 0.000071130 23 1 0.000042539 0.000005532 0.000014875 24 1 -0.000103195 -0.000010589 0.000093471 25 6 0.000075101 -0.000039215 0.000198282 26 1 0.000000350 0.000022370 0.000020053 27 1 -0.000008270 0.000013096 0.000021577 28 6 0.000005611 0.000148639 0.000108128 29 1 0.000013313 0.000013161 -0.000009726 30 1 0.000011026 -0.000036072 -0.000042158 31 6 0.000378718 -0.000279692 -0.000084003 32 1 0.000014352 -0.000039340 0.000062590 33 6 0.000146627 -0.000104367 -0.000069483 34 6 -0.000014152 -0.000612476 -0.000094420 35 1 0.000534526 -0.000001327 0.000128125 36 1 -0.000121390 0.000146220 -0.000644412 37 1 -0.000349787 0.000342233 0.000422529 38 6 0.000335615 -0.000299370 0.000075746 39 1 -0.000006146 0.000023998 -0.000030210 40 7 0.000203570 0.001045045 -0.001199643 41 1 -0.000366883 -0.000662321 -0.000167586 42 1 -0.000617475 -0.000160007 0.000867254 43 1 0.000546544 0.000012694 0.000740251 44 1 -0.000192643 0.000039439 0.000023906 45 1 -0.000009444 0.000013078 0.000029131 46 6 0.000324382 -0.000202983 -0.000075107 47 1 0.000004193 0.000002283 0.000001953 48 1 -0.000000726 -0.000002780 0.000002978 49 6 0.000238794 -0.000158044 -0.000031293 50 6 0.000188126 -0.000159447 -0.000005289 51 1 -0.000009662 0.000009151 0.000005657 52 1 0.000006745 0.000004784 0.000006177 53 1 0.000007043 -0.000015179 0.000003593 54 6 0.000217927 -0.000075741 0.000017827 55 1 -0.000004587 -0.000010750 -0.000019474 56 6 0.000098826 0.000005660 0.000037497 57 1 0.000001546 -0.000004456 0.000004989 58 1 -0.000002828 -0.000000186 -0.000003751 59 17 0.000415826 0.000487340 -0.000007141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199643 RMS 0.000254190 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 = 0.18548 NET REACTION COORDINATE UP TO THIS POINT = 22.57536 # 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 3.610611 -0.455813 0.806739 2 6 0 2.235111 0.417936 0.547046 3 6 0 2.358041 0.839086 -0.841299 4 6 0 2.187895 -0.203549 -1.854689 5 6 0 3.485824 -1.082550 -1.677956 6 6 0 3.633407 -1.570123 -0.249870 7 1 0 1.465861 -0.359269 0.605135 8 1 0 1.320142 -0.834776 -1.652357 9 1 0 2.143966 0.190027 -2.871623 10 1 0 3.387205 -1.918813 -2.375546 11 1 0 4.360030 -0.507263 -1.998684 12 1 0 2.831617 -2.285011 -0.027077 13 6 0 3.485051 -1.088009 2.196302 14 1 0 2.529232 -1.602096 2.329132 15 1 0 4.280332 -1.831064 2.304861 16 1 0 3.610238 -0.362591 3.001552 17 6 0 4.871469 0.408030 0.763235 18 1 0 4.810419 1.246719 1.461878 19 1 0 5.725196 -0.205968 1.063026 20 1 0 5.097324 0.804673 -0.228378 21 6 0 2.971066 2.110198 -1.271916 22 1 0 2.204340 2.696466 -1.792331 23 1 0 3.378463 2.710547 -0.462702 24 1 0 3.743540 1.912809 -2.023567 25 6 0 1.937091 1.491650 1.589039 26 1 0 2.152140 1.095900 2.582788 27 1 0 2.581122 2.366311 1.463718 28 6 0 0.451003 1.905019 1.549614 29 1 0 -0.163206 1.027949 1.768912 30 1 0 0.282890 2.612737 2.369385 31 6 0 -0.749378 1.959000 -0.672578 32 1 0 -0.977327 2.552591 -1.559404 33 6 0 0.038071 2.548347 0.254566 34 6 0 0.482783 3.974637 0.069780 35 1 0 1.542143 4.126068 0.302957 36 1 0 0.295844 4.337594 -0.944423 37 1 0 -0.074121 4.623830 0.756642 38 6 0 -1.488741 0.658289 -0.610332 39 1 0 -1.160239 0.029868 0.222388 40 7 0 6.618019 -3.398116 -0.265970 41 1 0 6.334779 -4.317636 -0.588172 42 1 0 7.322346 -3.067085 -0.915134 43 1 0 7.089391 -3.536447 0.623049 44 1 0 4.581515 -2.120502 -0.159475 45 1 0 -1.296752 0.093999 -1.531583 46 6 0 -3.012825 0.898286 -0.484339 47 1 0 -3.210399 1.382343 0.476440 48 1 0 -3.318121 1.608777 -1.263448 49 6 0 -3.841515 -0.357867 -0.611615 50 6 0 -3.925671 -0.941812 -1.993216 51 1 0 -2.947580 -1.281740 -2.351290 52 1 0 -4.610690 -1.785884 -2.061633 53 1 0 -4.273143 -0.180325 -2.699508 54 6 0 -4.466745 -0.854375 0.468279 55 1 0 -4.379675 -0.313155 1.408505 56 6 0 -5.305341 -2.081857 0.528922 57 1 0 -5.048206 -2.688875 1.397720 58 1 0 -5.229641 -2.700918 -0.362274 59 17 0 -7.060655 -1.683142 0.726806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3463281 0.0895706 0.0809882 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1996.5291674977 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000085 -0.000112 -0.000014 Rot= 1.000000 0.000017 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) = -1298.97059198 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 0.98374138D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93114400D-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 0.000318974 -0.000548412 -0.000172062 2 6 0.000211887 0.000465063 0.000447668 3 6 -0.000321577 0.000281303 -0.000008526 4 6 -0.000366804 0.000263389 -0.000092411 5 6 -0.000170339 0.000010473 -0.000432247 6 6 -0.000395352 0.000228974 -0.000074230 7 1 -0.000269622 -0.000198697 -0.000020257 8 1 -0.000073599 -0.000069197 -0.000024688 9 1 -0.000006977 0.000017002 -0.000016774 10 1 0.000077241 0.000272877 0.000206244 11 1 -0.000399153 -0.000138552 0.000110457 12 1 -0.000095114 0.000018289 0.000058003 13 6 -0.000344320 -0.000140452 -0.000246250 14 1 0.000082556 0.000005117 0.000037213 15 1 0.000032236 0.000042769 -0.000044386 16 1 -0.000034714 0.000037197 0.000053596 17 6 -0.000221968 -0.000363260 0.000165420 18 1 0.000056362 -0.000177141 -0.000137418 19 1 -0.000312301 0.000252980 -0.000042983 20 1 0.000099212 0.000123954 -0.000114354 21 6 -0.000085926 0.000146049 0.000216123 22 1 -0.000000310 0.000003385 0.000008813 23 1 0.000003958 -0.000000815 0.000027526 24 1 0.000032800 0.000032989 -0.000077949 25 6 -0.000122355 0.000013048 0.000167023 26 1 -0.000011601 -0.000020922 -0.000017340 27 1 0.000006336 -0.000019056 -0.000028294 28 6 -0.000011682 0.000101508 0.000117003 29 1 -0.000009050 0.000005044 0.000001752 30 1 -0.000004029 0.000025173 0.000021031 31 6 0.000377150 -0.000342811 -0.000085728 32 1 -0.000002911 0.000015863 -0.000015998 33 6 0.000127973 -0.000093073 -0.000039502 34 6 0.000114323 0.000438560 -0.000389123 35 1 -0.000505188 -0.000002857 -0.000112180 36 1 0.000134407 -0.000163984 0.000726595 37 1 0.000362609 -0.000371910 -0.000446820 38 6 0.000329429 -0.000301416 0.000078681 39 1 -0.000008430 -0.000000441 0.000013049 40 7 -0.000372827 0.000032768 0.001775085 41 1 0.000208226 0.000097528 0.000077219 42 1 0.000527535 0.000150884 -0.000671907 43 1 -0.000587401 -0.000046282 -0.000941828 44 1 0.000130585 0.000017294 0.000007748 45 1 -0.000004509 -0.000000030 -0.000011416 46 6 0.000321428 -0.000190877 -0.000070356 47 1 -0.000011644 -0.000002009 -0.000006066 48 1 -0.000005336 -0.000009831 0.000011880 49 6 0.000269253 -0.000120736 0.000013235 50 6 0.000189026 -0.000210136 0.000043271 51 1 0.000058363 -0.000029640 -0.000035028 52 1 -0.000008167 -0.000002053 -0.000003920 53 1 -0.000035490 0.000055129 -0.000034750 54 6 0.000212474 -0.000063399 0.000032762 55 1 -0.000021472 -0.000023546 -0.000042023 56 6 0.000110146 -0.000008323 0.000045191 57 1 -0.000004301 0.000006034 -0.000009921 58 1 0.000002774 0.000007912 0.000008176 59 17 0.000427206 0.000491303 -0.000004030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775085 RMS 0.000253154 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 = 0.18636 NET REACTION COORDINATE UP TO THIS POINT = 22.76172 # 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 3.608629 -0.458317 0.805242 2 6 0 2.233642 0.419634 0.549354 3 6 0 2.353358 0.842694 -0.839516 4 6 0 2.180631 -0.198872 -1.854682 5 6 0 3.477908 -1.079548 -1.680035 6 6 0 3.627090 -1.569804 -0.252895 7 1 0 1.461912 -0.356559 0.606694 8 1 0 1.311563 -0.829279 -1.653648 9 1 0 2.136979 0.197098 -2.871031 10 1 0 3.379759 -1.913690 -2.378898 11 1 0 4.350489 -0.503089 -1.999688 12 1 0 2.824052 -2.283299 -0.029303 13 6 0 3.482997 -1.090919 2.194196 14 1 0 2.528108 -1.605848 2.327498 15 1 0 4.279125 -1.833251 2.301238 16 1 0 3.607545 -0.366245 2.999419 17 6 0 4.869360 0.404651 0.761991 18 1 0 4.809085 1.242270 1.461382 19 1 0 5.722250 -0.208719 1.061906 20 1 0 5.096493 0.803538 -0.228920 21 6 0 2.969279 2.113018 -1.269230 22 1 0 2.205975 2.700166 -1.793341 23 1 0 3.375261 2.713013 -0.458986 24 1 0 3.744389 1.914064 -2.018164 25 6 0 1.936582 1.492339 1.592257 26 1 0 2.150343 1.095340 2.585765 27 1 0 2.581656 2.366326 1.467812 28 6 0 0.450881 1.907105 1.551340 29 1 0 -0.164420 1.031258 1.772397 30 1 0 0.282839 2.617429 2.368951 31 6 0 -0.743406 1.953824 -0.674334 32 1 0 -0.969290 2.544747 -1.563528 33 6 0 0.040632 2.546816 0.253666 34 6 0 0.484141 3.973101 0.066654 35 1 0 1.541959 4.126625 0.299509 36 1 0 0.296607 4.335320 -0.945445 37 1 0 -0.072311 4.621201 0.751957 38 6 0 -1.483237 0.653523 -0.609521 39 1 0 -1.155905 0.026938 0.225025 40 7 0 6.614544 -3.393587 -0.262143 41 1 0 6.332569 -4.313419 -0.585913 42 1 0 7.320175 -3.063269 -0.912582 43 1 0 7.085223 -3.536644 0.623740 44 1 0 4.575066 -2.121041 -0.164539 45 1 0 -1.291078 0.087022 -1.529390 46 6 0 -3.007323 0.894960 -0.485285 47 1 0 -3.205521 1.380387 0.474665 48 1 0 -3.311444 1.604634 -1.265507 49 6 0 -3.836870 -0.360598 -0.611784 50 6 0 -3.922051 -0.944813 -1.993274 51 1 0 -2.943975 -1.283460 -2.353283 52 1 0 -4.606143 -1.789784 -2.060814 53 1 0 -4.271982 -0.183447 -2.698829 54 6 0 -4.463062 -0.855658 0.468233 55 1 0 -4.376281 -0.313738 1.407813 56 6 0 -5.303351 -2.081911 0.529578 57 1 0 -5.047347 -2.688663 1.398857 58 1 0 -5.228309 -2.701671 -0.361148 59 17 0 -7.058054 -1.680175 0.726787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3466088 0.0896864 0.0810994 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1997.2672161493 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000145 -0.000056 -0.000041 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) = -1298.97066745 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 0.10189561D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93530280D-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 -0.000554756 0.000393325 -0.000016391 2 6 -0.000294219 -0.000245684 -0.000209083 3 6 -0.000328563 0.000063825 0.000158015 4 6 -0.000366058 0.000368990 0.000089303 5 6 -0.000641085 0.000316670 0.000054125 6 6 -0.000370883 -0.000042723 -0.000231720 7 1 0.000232353 0.000135413 0.000023704 8 1 0.000107344 0.000093565 0.000021093 9 1 -0.000010352 -0.000097694 0.000156342 10 1 -0.000048965 -0.000153195 -0.000125749 11 1 0.000227025 0.000083586 -0.000060967 12 1 0.000065517 -0.000002211 -0.000039221 13 6 -0.000043974 -0.000459457 -0.000492743 14 1 -0.000136219 -0.000098852 -0.000040925 15 1 0.000031391 -0.000009892 0.000101937 16 1 0.000088241 0.000291459 0.000319781 17 6 -0.000186952 0.000106986 -0.000211862 18 1 -0.000052712 0.000043540 0.000045125 19 1 0.000209401 -0.000188656 0.000019987 20 1 -0.000060814 -0.000112370 0.000080698 21 6 -0.000004815 0.000099411 0.000132722 22 1 -0.000028502 0.000035198 0.000012570 23 1 0.000000263 -0.000012756 -0.000027153 24 1 -0.000050317 -0.000010675 0.000047969 25 6 0.000026515 -0.000040024 0.000162175 26 1 0.000004257 0.000007501 0.000017309 27 1 0.000003597 0.000022290 0.000025158 28 6 0.000005674 0.000149438 0.000094876 29 1 0.000003667 0.000000761 0.000002290 30 1 0.000002879 -0.000018433 -0.000030916 31 6 0.000361110 -0.000280111 -0.000063398 32 1 0.000013376 -0.000014002 0.000001612 33 6 0.000154673 -0.000115397 -0.000048226 34 6 0.000116779 -0.000517403 0.000039903 35 1 0.000313380 -0.000014028 0.000062140 36 1 -0.000092337 0.000133859 -0.000618378 37 1 -0.000299247 0.000303275 0.000348428 38 6 0.000325235 -0.000264196 0.000052989 39 1 0.000001123 0.000000100 -0.000000822 40 7 -0.000516735 -0.000107251 -0.001045404 41 1 0.000005325 0.000402657 -0.000018120 42 1 -0.000276084 -0.000098004 0.000270145 43 1 0.000554931 0.000033205 0.001022455 44 1 -0.000000700 -0.000060206 -0.000036765 45 1 0.000003265 -0.000004599 0.000008999 46 6 0.000329519 -0.000192392 -0.000036892 47 1 0.000007894 0.000001900 0.000002537 48 1 0.000002998 0.000016577 -0.000019746 49 6 0.000204707 -0.000192463 -0.000033504 50 6 0.000221348 -0.000178833 -0.000058518 51 1 -0.000069243 0.000035239 0.000032192 52 1 0.000025954 0.000024093 0.000006745 53 1 0.000028480 -0.000051022 0.000029460 54 6 0.000196677 -0.000103255 -0.000090806 55 1 0.000031606 0.000053084 0.000097994 56 6 0.000099358 0.000004124 0.000028124 57 1 -0.000000127 -0.000002022 0.000006740 58 1 -0.000006944 -0.000009808 -0.000008599 59 17 0.000434739 0.000477544 -0.000009733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045404 RMS 0.000217963 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 = 0.18578 NET REACTION COORDINATE UP TO THIS POINT = 22.94751 # 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 3.603931 -0.457383 0.803935 2 6 0 2.231212 0.419942 0.550402 3 6 0 2.348468 0.845945 -0.837892 4 6 0 2.173992 -0.194285 -1.853153 5 6 0 3.470628 -1.075729 -1.682184 6 6 0 3.621839 -1.568476 -0.256163 7 1 0 1.459708 -0.355327 0.608089 8 1 0 1.305696 -0.824227 -1.649714 9 1 0 2.127356 0.200861 -2.868877 10 1 0 3.370138 -1.908935 -2.382444 11 1 0 4.343814 -0.499889 -2.002605 12 1 0 2.818983 -2.282194 -0.033041 13 6 0 3.480103 -1.093998 2.191478 14 1 0 2.524480 -1.608695 2.324064 15 1 0 4.275606 -1.837042 2.297240 16 1 0 3.606564 -0.370726 3.000170 17 6 0 4.866029 0.403683 0.760553 18 1 0 4.807122 1.240320 1.460926 19 1 0 5.718598 -0.212243 1.058014 20 1 0 5.092010 0.802281 -0.230393 21 6 0 2.968097 2.115050 -1.266584 22 1 0 2.208825 2.704347 -1.794494 23 1 0 3.373328 2.714617 -0.455644 24 1 0 3.745589 1.912573 -2.012010 25 6 0 1.936261 1.491634 1.595068 26 1 0 2.148723 1.092971 2.588264 27 1 0 2.582887 2.364853 1.472356 28 6 0 0.451223 1.908902 1.553282 29 1 0 -0.165489 1.034534 1.776324 30 1 0 0.283868 2.621791 2.368671 31 6 0 -0.736971 1.948460 -0.675676 32 1 0 -0.960121 2.536388 -1.567604 33 6 0 0.043480 2.545106 0.253323 34 6 0 0.485423 3.971494 0.063789 35 1 0 1.541840 4.127470 0.304859 36 1 0 0.305613 4.328405 -0.953689 37 1 0 -0.079388 4.622440 0.742216 38 6 0 -1.477342 0.648642 -0.608520 39 1 0 -1.151242 0.023853 0.227847 40 7 0 6.611343 -3.391231 -0.259375 41 1 0 6.330104 -4.309304 -0.584641 42 1 0 7.317911 -3.059387 -0.906902 43 1 0 7.079386 -3.530284 0.631575 44 1 0 4.569652 -2.120677 -0.169911 45 1 0 -1.284809 0.079798 -1.526857 46 6 0 -3.001472 0.891652 -0.486188 47 1 0 -3.200014 1.378472 0.472989 48 1 0 -3.303935 1.600808 -1.267618 49 6 0 -3.832538 -0.363135 -0.612106 50 6 0 -3.918472 -0.947753 -1.993316 51 1 0 -2.940426 -1.285175 -2.353894 52 1 0 -4.601468 -1.793586 -2.059974 53 1 0 -4.269774 -0.187182 -2.698775 54 6 0 -4.459144 -0.856860 0.468258 55 1 0 -4.370780 -0.314742 1.407966 56 6 0 -5.301351 -2.081813 0.530226 57 1 0 -5.046431 -2.688376 1.399966 58 1 0 -5.227185 -2.702305 -0.360094 59 17 0 -7.055399 -1.677182 0.726834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3469403 0.0898097 0.0812166 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1998.1457031599 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000110 -0.000098 -0.000000 Rot= 1.000000 0.000015 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) = -1298.97073788 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 0.10051188D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93833502D-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 0.000024545 -0.000473384 -0.000134511 2 6 0.000032164 0.000266705 0.000240891 3 6 -0.000225758 0.000410991 0.000175153 4 6 -0.000486102 0.000102094 0.000107108 5 6 -0.000346625 0.000097456 -0.000169962 6 6 -0.000323637 0.000159159 -0.000099595 7 1 -0.000217606 -0.000136753 -0.000006685 8 1 -0.000135511 -0.000128099 0.000000533 9 1 0.000018972 0.000180705 -0.000282191 10 1 0.000009100 0.000023386 0.000033334 11 1 -0.000007009 -0.000002765 -0.000015780 12 1 -0.000014382 -0.000005553 0.000011394 13 6 -0.000222948 0.000333366 0.000481867 14 1 0.000109004 0.000059922 0.000018893 15 1 0.000073950 -0.000046785 -0.000078510 16 1 -0.000163745 -0.000445174 -0.000579723 17 6 -0.000095685 -0.000358886 -0.000109688 18 1 0.000076639 0.000148051 0.000092411 19 1 -0.000062951 0.000080982 0.000012950 20 1 0.000027159 0.000081013 -0.000035498 21 6 -0.000205149 0.000226307 0.000119209 22 1 0.000101703 -0.000100003 0.000074729 23 1 -0.000009386 -0.000033976 -0.000022841 24 1 -0.000010184 0.000023342 -0.000020015 25 6 -0.000073605 0.000018095 0.000198317 26 1 -0.000007376 0.000004129 -0.000039651 27 1 -0.000023758 -0.000047095 -0.000015959 28 6 -0.000005760 0.000089340 0.000120264 29 1 0.000003829 0.000017672 -0.000001150 30 1 0.000007548 0.000003801 0.000002595 31 6 0.000369079 -0.000300735 -0.000122079 32 1 0.000010606 -0.000016192 0.000038283 33 6 0.000118067 -0.000075722 -0.000049597 34 6 -0.000070579 0.000322156 -0.000461738 35 1 -0.000233968 0.000027480 -0.000018814 36 1 0.000095128 -0.000143961 0.000627343 37 1 0.000309614 -0.000320076 -0.000364277 38 6 0.000322583 -0.000301370 0.000066102 39 1 -0.000003584 0.000007247 -0.000000592 40 7 0.000331828 0.000891234 0.001516553 41 1 -0.000079573 -0.000683257 0.000012662 42 1 0.000147497 0.000067182 -0.000071653 43 1 -0.000628440 -0.000052416 -0.001233688 44 1 -0.000072479 0.000117961 0.000035798 45 1 0.000001544 0.000004036 0.000003578 46 6 0.000308747 -0.000185689 -0.000082729 47 1 -0.000003616 -0.000002293 -0.000005903 48 1 0.000001184 -0.000015202 0.000017467 49 6 0.000268346 -0.000116566 -0.000005663 50 6 0.000186746 -0.000182729 0.000041898 51 1 0.000052625 -0.000020342 -0.000020890 52 1 -0.000005843 -0.000007664 0.000001969 53 1 -0.000022331 0.000034514 -0.000032242 54 6 0.000236985 -0.000031547 0.000089975 55 1 -0.000027089 -0.000055298 -0.000098994 56 6 0.000111087 0.000001946 0.000043854 57 1 0.000000531 -0.000001019 -0.000002327 58 1 0.000002238 0.000007027 0.000004639 59 17 0.000425630 0.000483254 -0.000006824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516553 RMS 0.000247563 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 = 0.18771 NET REACTION COORDINATE UP TO THIS POINT = 23.13521 # 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 3.601006 -0.458862 0.802998 2 6 0 2.229056 0.420781 0.552311 3 6 0 2.343702 0.849490 -0.835865 4 6 0 2.166830 -0.189277 -1.853310 5 6 0 3.462716 -1.073070 -1.684434 6 6 0 3.615265 -1.567362 -0.258864 7 1 0 1.455712 -0.353415 0.609507 8 1 0 1.297251 -0.818746 -1.651591 9 1 0 2.121321 0.209608 -2.868760 10 1 0 3.359608 -1.906181 -2.384763 11 1 0 4.336876 -0.498747 -2.006246 12 1 0 2.812490 -2.281032 -0.035646 13 6 0 3.478035 -1.096374 2.190138 14 1 0 2.523684 -1.612616 2.322362 15 1 0 4.275219 -1.838338 2.294214 16 1 0 3.602035 -0.373938 2.996468 17 6 0 4.864681 0.400527 0.759490 18 1 0 4.810461 1.236050 1.463095 19 1 0 5.717092 -0.218049 1.053005 20 1 0 5.088946 0.802244 -0.230702 21 6 0 2.965668 2.117682 -1.264045 22 1 0 2.209492 2.707149 -1.794974 23 1 0 3.370205 2.717056 -0.452867 24 1 0 3.745024 1.913131 -2.007059 25 6 0 1.935596 1.491680 1.597988 26 1 0 2.147176 1.092258 2.590925 27 1 0 2.583295 2.364001 1.475738 28 6 0 0.451210 1.910748 1.555005 29 1 0 -0.166787 1.037827 1.779938 30 1 0 0.284299 2.626227 2.368178 31 6 0 -0.730749 1.943197 -0.677423 32 1 0 -0.951560 2.528410 -1.571656 33 6 0 0.046198 2.543424 0.252477 34 6 0 0.486877 3.969769 0.060758 35 1 0 1.542064 4.128169 0.303429 36 1 0 0.307459 4.325699 -0.955173 37 1 0 -0.078434 4.619640 0.737220 38 6 0 -1.471677 0.643840 -0.607757 39 1 0 -1.146736 0.020905 0.230424 40 7 0 6.607718 -3.386675 -0.255981 41 1 0 6.328290 -4.306636 -0.582433 42 1 0 7.314768 -3.053426 -0.902711 43 1 0 7.075758 -3.531083 0.630938 44 1 0 4.562635 -2.119672 -0.174090 45 1 0 -1.278839 0.072746 -1.524633 46 6 0 -2.995807 0.888424 -0.487144 47 1 0 -3.194693 1.376547 0.471293 48 1 0 -3.296937 1.596967 -1.269580 49 6 0 -3.827991 -0.365647 -0.612351 50 6 0 -3.914672 -0.950702 -1.993308 51 1 0 -2.936569 -1.287271 -2.354766 52 1 0 -4.596907 -1.797250 -2.059114 53 1 0 -4.267441 -0.190594 -2.698654 54 6 0 -4.455212 -0.858088 0.468253 55 1 0 -4.366604 -0.315529 1.407424 56 6 0 -5.299274 -2.081771 0.530794 57 1 0 -5.045450 -2.688261 1.400916 58 1 0 -5.225904 -2.702846 -0.359176 59 17 0 -7.052751 -1.674212 0.726785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3472433 0.0899285 0.0813327 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1998.9053452257 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000109 -0.000096 -0.000061 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) = -1298.97081093 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 0.10093870D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94258460D-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 -0.000306215 0.000191339 -0.000030507 2 6 -0.000103936 0.000065997 0.000071570 3 6 -0.000380430 0.000008585 0.000056525 4 6 -0.000299859 0.000445285 -0.000169550 5 6 -0.000383793 0.000167630 -0.000257300 6 6 -0.000248438 0.000041981 -0.000265008 7 1 0.000067324 0.000017029 0.000000043 8 1 0.000098130 0.000097051 -0.000011786 9 1 -0.000036304 -0.000201736 0.000323194 10 1 0.000035628 0.000143067 0.000100565 11 1 -0.000243243 -0.000088232 0.000088381 12 1 -0.000064254 0.000004446 0.000033145 13 6 -0.000052752 -0.000769392 -0.000938777 14 1 -0.000139378 -0.000105186 0.000000245 15 1 -0.000097820 0.000114826 0.000077541 16 1 0.000177470 0.000550297 0.000737835 17 6 0.000016800 -0.000015189 0.000196517 18 1 -0.000072421 -0.000373889 -0.000281826 19 1 -0.000216182 0.000158206 -0.000088664 20 1 0.000024749 0.000004719 0.000007263 21 6 0.000016525 0.000035542 0.000170586 22 1 -0.000096124 0.000101784 -0.000058769 23 1 0.000020800 0.000045138 0.000056322 24 1 0.000004754 -0.000007188 0.000000761 25 6 -0.000027113 -0.000030395 0.000130628 26 1 -0.000007158 -0.000016820 0.000045912 27 1 0.000032219 0.000037747 0.000006887 28 6 -0.000028708 0.000139263 0.000082026 29 1 -0.000006928 -0.000000008 -0.000002928 30 1 -0.000003377 0.000001502 -0.000010205 31 6 0.000360117 -0.000292287 -0.000065946 32 1 0.000004485 -0.000013904 0.000001399 33 6 0.000149266 -0.000116098 -0.000039425 34 6 0.000284591 -0.000437855 0.000099485 35 1 0.000105673 -0.000039639 -0.000010114 36 1 -0.000059540 0.000115819 -0.000534621 37 1 -0.000292242 0.000279723 0.000292165 38 6 0.000326476 -0.000267140 0.000047665 39 1 -0.000001395 0.000008542 -0.000008073 40 7 -0.000842284 -0.000426493 -0.000889454 41 1 0.000097800 0.000648137 -0.000022463 42 1 -0.000057677 -0.000038415 -0.000033826 43 1 0.000571940 0.000041537 0.001161483 44 1 0.000128721 -0.000121612 -0.000019261 45 1 -0.000006476 0.000001579 0.000009890 46 6 0.000328686 -0.000190264 -0.000058091 47 1 -0.000000130 -0.000000001 -0.000002025 48 1 0.000001194 -0.000002859 -0.000005376 49 6 0.000243773 -0.000144786 -0.000008250 50 6 0.000210511 -0.000192410 0.000000316 51 1 0.000003697 -0.000003806 -0.000007877 52 1 0.000010635 0.000007932 0.000000102 53 1 -0.000004267 0.000003298 -0.000002815 54 6 0.000187596 -0.000090571 -0.000040037 55 1 0.000005408 0.000017485 0.000034891 56 6 0.000114921 0.000004893 0.000037578 57 1 -0.000004154 0.000006708 -0.000004746 58 1 0.000000658 0.000001654 0.000004020 59 17 0.000452050 0.000477431 -0.000007218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161483 RMS 0.000238387 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 = 0.18632 NET REACTION COORDINATE UP TO THIS POINT = 23.32153 # 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 3.597706 -0.459326 0.801217 2 6 0 2.227150 0.422072 0.554202 3 6 0 2.338621 0.852840 -0.834102 4 6 0 2.159694 -0.184990 -1.851973 5 6 0 3.455059 -1.069448 -1.686473 6 6 0 3.610332 -1.566827 -0.262382 7 1 0 1.452643 -0.351249 0.611289 8 1 0 1.290183 -0.813559 -1.648514 9 1 0 2.111217 0.213047 -2.866458 10 1 0 3.352001 -1.900118 -2.388618 11 1 0 4.327206 -0.493576 -2.007456 12 1 0 2.806080 -2.279108 -0.038596 13 6 0 3.475530 -1.099875 2.186856 14 1 0 2.520384 -1.615736 2.319186 15 1 0 4.271653 -1.842149 2.290040 16 1 0 3.602174 -0.378709 2.998129 17 6 0 4.861706 0.398827 0.758007 18 1 0 4.805108 1.233051 1.460322 19 1 0 5.712929 -0.218398 1.052668 20 1 0 5.087475 0.800845 -0.231836 21 6 0 2.964296 2.119998 -1.261294 22 1 0 2.212149 2.711618 -1.796387 23 1 0 3.367510 2.718986 -0.448862 24 1 0 3.746548 1.912613 -2.000732 25 6 0 1.935151 1.491821 1.601275 26 1 0 2.144776 1.090437 2.594036 27 1 0 2.584483 2.363408 1.481017 28 6 0 0.451148 1.912930 1.556818 29 1 0 -0.168118 1.041365 1.783537 30 1 0 0.284619 2.630986 2.367770 31 6 0 -0.724593 1.938108 -0.678835 32 1 0 -0.942846 2.520335 -1.575618 33 6 0 0.048731 2.542032 0.252013 34 6 0 0.487922 3.968472 0.057915 35 1 0 1.541388 4.129120 0.307772 36 1 0 0.315812 4.319309 -0.962963 37 1 0 -0.085555 4.621038 0.727606 38 6 0 -1.465956 0.639213 -0.606933 39 1 0 -1.142091 0.018053 0.232926 40 7 0 6.604670 -3.384598 -0.252978 41 1 0 6.326258 -4.303143 -0.580186 42 1 0 7.311597 -3.050034 -0.898973 43 1 0 7.071651 -3.524412 0.638183 44 1 0 4.557425 -2.120900 -0.179595 45 1 0 -1.272790 0.065927 -1.522331 46 6 0 -2.990108 0.885169 -0.488224 47 1 0 -3.189519 1.374845 0.469303 48 1 0 -3.289750 1.592781 -1.272038 49 6 0 -3.823384 -0.368257 -0.612600 50 6 0 -3.910710 -0.953866 -1.993279 51 1 0 -2.932542 -1.289084 -2.356068 52 1 0 -4.591684 -1.801462 -2.058066 53 1 0 -4.265575 -0.194382 -2.698345 54 6 0 -4.451576 -0.859123 0.468170 55 1 0 -4.362672 -0.315912 1.406927 56 6 0 -5.297217 -2.081604 0.531551 57 1 0 -5.044457 -2.687614 1.402271 58 1 0 -5.224407 -2.703537 -0.357831 59 17 0 -7.050079 -1.671346 0.726793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3475076 0.0900502 0.0814449 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1999.6985126036 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000154 -0.000050 0.000011 Rot= 1.000000 0.000016 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) = -1298.97088062 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 0.10007068D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94604863D-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 -0.000278194 -0.000095137 -0.000099724 2 6 -0.000242685 -0.000205625 -0.000121357 3 6 -0.000221969 0.000314110 0.000183763 4 6 -0.000506007 0.000079459 0.000382077 5 6 -0.000635878 0.000257494 0.000072781 6 6 -0.000540695 0.000050720 -0.000061457 7 1 0.000137093 0.000088294 0.000021607 8 1 -0.000034006 -0.000063980 0.000030336 9 1 0.000044668 0.000179535 -0.000301707 10 1 -0.000050257 -0.000222476 -0.000169904 11 1 0.000402330 0.000153691 -0.000134427 12 1 0.000137635 0.000000533 -0.000057079 13 6 -0.000257621 0.000564558 0.000847523 14 1 0.000147304 0.000101688 -0.000029943 15 1 0.000201680 -0.000233300 -0.000062282 16 1 -0.000199389 -0.000620274 -0.000861813 17 6 -0.000491670 -0.000074288 -0.000564920 18 1 0.000059622 0.000536124 0.000429440 19 1 0.000454084 -0.000384994 0.000138268 20 1 -0.000064936 -0.000069973 0.000035030 21 6 -0.000183478 0.000224992 0.000093745 22 1 0.000125659 -0.000117107 0.000091723 23 1 -0.000028519 -0.000046283 -0.000077992 24 1 -0.000060102 0.000007945 0.000053273 25 6 -0.000013672 -0.000023160 0.000236766 26 1 0.000004449 0.000029609 -0.000061332 27 1 -0.000045469 -0.000033691 0.000008636 28 6 0.000032193 0.000115560 0.000137471 29 1 0.000008905 0.000006913 0.000003753 30 1 0.000001870 -0.000013393 -0.000010855 31 6 0.000372806 -0.000296646 -0.000090316 32 1 0.000003255 0.000012427 -0.000001688 33 6 0.000123477 -0.000078336 -0.000045520 34 6 -0.000200539 0.000335440 -0.000451520 35 1 -0.000158617 0.000051017 0.000019954 36 1 0.000085724 -0.000135863 0.000600018 37 1 0.000358511 -0.000348271 -0.000385231 38 6 0.000334538 -0.000287102 0.000063541 39 1 -0.000008125 -0.000002382 0.000012244 40 7 0.000285523 0.000699357 0.001208310 41 1 -0.000032827 -0.000466498 0.000044646 42 1 0.000054133 0.000013505 0.000016380 43 1 -0.000538719 -0.000029507 -0.001059766 44 1 -0.000138564 0.000113596 -0.000015932 45 1 0.000000348 0.000001371 -0.000006508 46 6 0.000329615 -0.000184288 -0.000051897 47 1 -0.000003047 0.000004603 -0.000002141 48 1 -0.000007815 0.000014126 -0.000003911 49 6 0.000234412 -0.000166279 -0.000022362 50 6 0.000251315 -0.000180710 -0.000036393 51 1 -0.000038310 0.000023107 0.000027919 52 1 -0.000005266 -0.000006130 -0.000003225 53 1 0.000007476 -0.000025090 0.000014726 54 6 0.000232290 -0.000051698 -0.000039372 55 1 0.000014237 0.000025562 0.000040220 56 6 0.000104806 0.000002115 0.000030346 57 1 0.000006076 -0.000008282 0.000010832 58 1 -0.000006722 -0.000012161 -0.000011966 59 17 0.000437063 0.000475469 -0.000012790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208310 RMS 0.000263213 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 = 0.18695 NET REACTION COORDINATE UP TO THIS POINT = 23.50849 # 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 3.593237 -0.459208 0.800565 2 6 0 2.224661 0.421809 0.555155 3 6 0 2.333869 0.855858 -0.832449 4 6 0 2.152898 -0.180378 -1.851498 5 6 0 3.447642 -1.066110 -1.688754 6 6 0 3.603665 -1.564932 -0.264987 7 1 0 1.450646 -0.350684 0.612701 8 1 0 1.283336 -0.808887 -1.647983 9 1 0 2.104158 0.220116 -2.865860 10 1 0 3.341554 -1.896972 -2.391373 11 1 0 4.321785 -0.492027 -2.011312 12 1 0 2.800889 -2.278520 -0.041981 13 6 0 3.473342 -1.102069 2.185847 14 1 0 2.519233 -1.619270 2.316980 15 1 0 4.271366 -1.844262 2.286526 16 1 0 3.597632 -0.382197 2.994532 17 6 0 4.859109 0.397043 0.756855 18 1 0 4.809542 1.230044 1.464207 19 1 0 5.710948 -0.226384 1.044677 20 1 0 5.081247 0.801327 -0.232605 21 6 0 2.962232 2.122035 -1.258702 22 1 0 2.213534 2.714584 -1.796542 23 1 0 3.365060 2.720584 -0.446039 24 1 0 3.746053 1.911998 -1.995471 25 6 0 1.934574 1.490779 1.603791 26 1 0 2.143368 1.088527 2.596204 27 1 0 2.585091 2.361524 1.484465 28 6 0 0.451475 1.914506 1.558602 29 1 0 -0.169450 1.044693 1.787411 30 1 0 0.285794 2.635181 2.367303 31 6 0 -0.718129 1.932816 -0.680416 32 1 0 -0.933635 2.512197 -1.579816 33 6 0 0.051670 2.540252 0.251358 34 6 0 0.489420 3.966701 0.054955 35 1 0 1.541601 4.130006 0.307151 36 1 0 0.318397 4.316193 -0.964794 37 1 0 -0.084754 4.618342 0.722159 38 6 0 -1.460111 0.634405 -0.606031 39 1 0 -1.137565 0.015100 0.235752 40 7 0 6.601033 -3.380387 -0.249984 41 1 0 6.324248 -4.299348 -0.579458 42 1 0 7.310652 -3.045511 -0.893125 43 1 0 7.064858 -3.524525 0.640051 44 1 0 4.550657 -2.118661 -0.184411 45 1 0 -1.266596 0.058771 -1.519916 46 6 0 -2.984278 0.882025 -0.489143 47 1 0 -3.184020 1.373026 0.467626 48 1 0 -3.282409 1.589158 -1.274017 49 6 0 -3.818945 -0.370647 -0.612916 50 6 0 -3.906952 -0.956759 -1.993323 51 1 0 -2.928684 -1.290637 -2.356653 52 1 0 -4.586762 -1.805351 -2.057235 53 1 0 -4.263414 -0.198090 -2.698335 54 6 0 -4.447513 -0.860210 0.468197 55 1 0 -4.357248 -0.316781 1.406935 56 6 0 -5.295090 -2.081448 0.532123 57 1 0 -5.043355 -2.687367 1.403246 58 1 0 -5.223193 -2.704038 -0.356919 59 17 0 -7.047380 -1.668361 0.726792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3478596 0.0901742 0.0815673 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2000.5825011877 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000069 -0.000133 -0.000049 Rot= 1.000000 -0.000004 -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) = -1298.97095437 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 0.98741946D+02 **** Warning!!: The smallest alpha delta epsilon is 0.94985187D-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 0.000028444 -0.000161160 -0.000035012 2 6 0.000146798 0.000480786 0.000419247 3 6 -0.000383390 0.000222196 0.000102108 4 6 -0.000389186 0.000400550 -0.000256766 5 6 -0.000291802 0.000127868 -0.000229637 6 6 -0.000038040 0.000059287 -0.000287736 7 1 -0.000366080 -0.000231014 -0.000035689 8 1 -0.000029778 -0.000019896 -0.000021533 9 1 -0.000025598 -0.000095960 0.000150031 10 1 0.000047685 0.000134033 0.000133159 11 1 -0.000273079 -0.000119464 0.000098793 12 1 -0.000142577 -0.000008415 0.000063832 13 6 0.000017754 -0.000868440 -0.001004581 14 1 -0.000088002 -0.000087109 0.000062844 15 1 -0.000330502 0.000335505 0.000009734 16 1 0.000182690 0.000502598 0.000721558 17 6 0.000386386 -0.000366831 0.000427636 18 1 -0.000027503 -0.000517529 -0.000419074 19 1 -0.000589038 0.000541376 -0.000170287 20 1 0.000074085 0.000115429 -0.000023806 21 6 -0.000114178 0.000096441 0.000188960 22 1 -0.000043713 0.000028275 -0.000042255 23 1 0.000006469 0.000015345 0.000034168 24 1 0.000055115 -0.000002502 -0.000045947 25 6 -0.000095614 0.000029629 0.000118823 26 1 -0.000006007 -0.000029629 0.000014770 27 1 0.000018250 -0.000017154 -0.000022861 28 6 -0.000051815 0.000118045 0.000073822 29 1 -0.000003649 0.000002081 -0.000013800 30 1 0.000008174 0.000003651 0.000004224 31 6 0.000365546 -0.000302637 -0.000126377 32 1 -0.000004519 -0.000023993 0.000053908 33 6 0.000157557 -0.000095924 -0.000040521 34 6 0.000332170 -0.000434892 0.000030892 35 1 0.000089743 -0.000037671 -0.000010019 36 1 -0.000051458 0.000096068 -0.000449826 37 1 -0.000315818 0.000281181 0.000288162 38 6 0.000330476 -0.000286619 0.000058802 39 1 -0.000006026 0.000022042 -0.000021868 40 7 -0.000394723 0.000094250 -0.000319885 41 1 -0.000041935 0.000093427 -0.000038019 42 1 -0.000052069 0.000001848 0.000067225 43 1 0.000258503 0.000027035 0.000494379 44 1 0.000076939 -0.000046216 0.000054261 45 1 -0.000011337 0.000013271 0.000014974 46 6 0.000324455 -0.000190121 -0.000095337 47 1 -0.000005829 0.000002577 0.000001114 48 1 -0.000003818 -0.000011624 0.000011112 49 6 0.000272644 -0.000122065 -0.000020857 50 6 0.000207691 -0.000181116 0.000032449 51 1 0.000032382 -0.000013867 -0.000017652 52 1 -0.000002551 -0.000003599 -0.000000289 53 1 -0.000012141 0.000018648 -0.000011824 54 6 0.000217041 -0.000050441 0.000066000 55 1 -0.000031196 -0.000044219 -0.000078208 56 6 0.000124340 0.000013688 0.000051488 57 1 -0.000004707 0.000005174 -0.000007986 58 1 0.000003702 0.000011767 0.000008964 59 17 0.000462642 0.000476036 -0.000009787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004581 RMS 0.000224360 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 = 0.18581 NET REACTION COORDINATE UP TO THIS POINT = 23.69430 # 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 3.591249 -0.460856 0.798770 2 6 0 2.222601 0.423553 0.557916 3 6 0 2.328388 0.859639 -0.830149 4 6 0 2.145520 -0.175664 -1.850575 5 6 0 3.439781 -1.063235 -1.690729 6 6 0 3.599066 -1.564871 -0.268395 7 1 0 1.444943 -0.347772 0.614294 8 1 0 1.275349 -0.803591 -1.647041 9 1 0 2.095594 0.225728 -2.864185 10 1 0 3.332149 -1.892795 -2.394183 11 1 0 4.313060 -0.489218 -2.013826 12 1 0 2.794651 -2.276889 -0.044460 13 6 0 3.470666 -1.105436 2.182432 14 1 0 2.516351 -1.622643 2.314219 15 1 0 4.267422 -1.846846 2.283112 16 1 0 3.596821 -0.386308 2.994976 17 6 0 4.857384 0.394354 0.755426 18 1 0 4.805257 1.226148 1.461340 19 1 0 5.707876 -0.225435 1.044960 20 1 0 5.080888 0.800255 -0.233292 21 6 0 2.959699 2.124625 -1.256308 22 1 0 2.214437 2.717668 -1.798320 23 1 0 3.361144 2.723480 -0.443180 24 1 0 3.746301 1.911993 -1.989811 25 6 0 1.933840 1.491580 1.607211 26 1 0 2.141344 1.087817 2.599322 27 1 0 2.585783 2.361276 1.488725 28 6 0 0.451122 1.916677 1.560380 29 1 0 -0.170735 1.047918 1.790531 30 1 0 0.285533 2.639643 2.367032 31 6 0 -0.712035 1.927822 -0.681955 32 1 0 -0.925480 2.504590 -1.583306 33 6 0 0.054144 2.538885 0.250793 34 6 0 0.490468 3.965400 0.052273 35 1 0 1.540827 4.131241 0.311907 36 1 0 0.326550 4.310209 -0.971759 37 1 0 -0.092008 4.619243 0.712830 38 6 0 -1.454514 0.629905 -0.605433 39 1 0 -1.132983 0.012259 0.237841 40 7 0 6.598036 -3.377852 -0.246827 41 1 0 6.322521 -4.297469 -0.576059 42 1 0 7.307018 -3.041195 -0.889403 43 1 0 7.061950 -3.520071 0.644254 44 1 0 4.545541 -2.119830 -0.189141 45 1 0 -1.260835 0.052334 -1.517984 46 6 0 -2.978676 0.878879 -0.490263 47 1 0 -3.178835 1.371282 0.465715 48 1 0 -3.275568 1.585213 -1.276248 49 6 0 -3.814288 -0.373195 -0.613192 50 6 0 -3.902837 -0.959948 -1.993253 51 1 0 -2.924476 -1.292698 -2.357571 52 1 0 -4.581616 -1.809440 -2.056260 53 1 0 -4.261035 -0.201887 -2.698126 54 6 0 -4.443726 -0.861248 0.468124 55 1 0 -4.353649 -0.317117 1.406176 56 6 0 -5.292911 -2.081277 0.532821 57 1 0 -5.042242 -2.686904 1.404436 58 1 0 -5.221643 -2.704573 -0.355750 59 17 0 -7.044617 -1.665463 0.726740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3480900 0.0902953 0.0816780 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2001.2925172903 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000182 -0.000050 -0.000015 Rot= 1.000000 0.000017 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) = -1298.97102559 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 0.97405697D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95443327D-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 -0.000615221 0.000137630 -0.000099144 2 6 -0.000459865 -0.000508303 -0.000399537 3 6 -0.000230212 0.000067253 0.000174114 4 6 -0.000357589 0.000143751 0.000252501 5 6 -0.000501269 0.000173759 -0.000197680 6 6 -0.000671930 0.000137399 -0.000099628 7 1 0.000563041 0.000328394 0.000053277 8 1 0.000050761 0.000028414 0.000007067 9 1 0.000016445 0.000012001 -0.000021655 10 1 0.000007200 0.000002575 -0.000026601 11 1 0.000055557 0.000047944 -0.000029556 12 1 0.000115637 0.000006711 -0.000031728 13 6 -0.000250993 0.000520432 0.000693261 14 1 0.000030931 0.000075798 -0.000057443 15 1 0.000370800 -0.000402704 -0.000017014 16 1 -0.000134016 -0.000444810 -0.000604762 17 6 -0.000767307 0.000296559 -0.000511639 18 1 0.000000089 0.000421367 0.000349322 19 1 0.000670463 -0.000624822 0.000175452 20 1 -0.000045774 -0.000100030 0.000001001 21 6 -0.000064600 0.000125199 0.000098230 22 1 0.000016044 0.000016448 -0.000011284 23 1 -0.000004354 0.000033950 0.000013272 24 1 -0.000060603 -0.000006978 0.000068430 25 6 0.000029333 -0.000119907 0.000210451 26 1 -0.000010137 0.000032529 0.000032500 27 1 0.000008035 0.000068864 0.000025206 28 6 0.000015582 0.000128590 0.000118279 29 1 -0.000003589 0.000001439 0.000012181 30 1 -0.000016226 -0.000002906 -0.000017358 31 6 0.000375051 -0.000294698 -0.000003260 32 1 0.000001879 0.000033988 -0.000061874 33 6 0.000109796 -0.000095939 -0.000031947 34 6 -0.000130863 0.000313707 -0.000281450 35 1 -0.000230169 0.000028410 -0.000017898 36 1 0.000078960 -0.000095824 0.000457087 37 1 0.000343520 -0.000327376 -0.000356100 38 6 0.000329569 -0.000257283 0.000045205 39 1 -0.000005498 -0.000008536 0.000015786 40 7 -0.000329970 -0.000033911 0.000314842 41 1 0.000104164 0.000244492 0.000038436 42 1 0.000050445 -0.000021082 -0.000087661 43 1 -0.000056142 0.000022551 -0.000067904 44 1 0.000013580 -0.000014962 -0.000053462 45 1 0.000003360 -0.000005210 -0.000011849 46 6 0.000328732 -0.000174681 -0.000037074 47 1 -0.000004449 -0.000001320 -0.000007033 48 1 -0.000005138 0.000009904 -0.000013480 49 6 0.000238310 -0.000158288 -0.000006644 50 6 0.000237633 -0.000190102 -0.000012346 51 1 -0.000007611 0.000002126 0.000001658 52 1 0.000003478 0.000001264 0.000000827 53 1 0.000000512 -0.000005305 0.000002806 54 6 0.000199379 -0.000084186 -0.000077637 55 1 0.000017399 0.000044735 0.000072602 56 6 0.000114380 -0.000000452 0.000027834 57 1 -0.000000654 0.000003834 0.000001229 58 1 -0.000001863 -0.000004604 0.000000675 59 17 0.000465976 0.000472206 -0.000010882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767307 RMS 0.000224830 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 = 0.18680 NET REACTION COORDINATE UP TO THIS POINT = 23.88110 # 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 3.585971 -0.460132 0.798019 2 6 0 2.220419 0.423244 0.558401 3 6 0 2.323706 0.862173 -0.828926 4 6 0 2.138485 -0.171825 -1.850060 5 6 0 3.432257 -1.059406 -1.692978 6 6 0 3.592039 -1.562725 -0.271115 7 1 0 1.445449 -0.347639 0.616345 8 1 0 1.268423 -0.799367 -1.645615 9 1 0 2.086940 0.230608 -2.863156 10 1 0 3.324910 -1.887440 -2.397778 11 1 0 4.304809 -0.484314 -2.015394 12 1 0 2.788556 -2.275577 -0.047645 13 6 0 3.469035 -1.107805 2.181513 14 1 0 2.514589 -1.625338 2.312331 15 1 0 4.267477 -1.850507 2.278467 16 1 0 3.594518 -0.390478 2.993182 17 6 0 4.853987 0.393194 0.754352 18 1 0 4.807350 1.223666 1.464180 19 1 0 5.704839 -0.233512 1.038282 20 1 0 5.075656 0.800439 -0.234171 21 6 0 2.958069 2.126536 -1.253516 22 1 0 2.216856 2.721637 -1.798835 23 1 0 3.358541 2.724669 -0.439237 24 1 0 3.746762 1.911296 -1.983774 25 6 0 1.933397 1.490261 1.609819 26 1 0 2.139016 1.085343 2.601961 27 1 0 2.586667 2.359555 1.493368 28 6 0 0.451383 1.918262 1.562016 29 1 0 -0.172331 1.051370 1.794228 30 1 0 0.286545 2.643882 2.366380 31 6 0 -0.705662 1.922735 -0.683398 32 1 0 -0.916283 2.496644 -1.587486 33 6 0 0.056960 2.537262 0.250242 34 6 0 0.491710 3.963852 0.049541 35 1 0 1.540450 4.132215 0.311665 36 1 0 0.329778 4.306956 -0.974083 37 1 0 -0.092053 4.616999 0.707028 38 6 0 -1.448611 0.625279 -0.604664 39 1 0 -1.128291 0.009334 0.240331 40 7 0 6.594421 -3.374640 -0.244158 41 1 0 6.320173 -4.292880 -0.575763 42 1 0 7.306142 -3.038011 -0.884002 43 1 0 7.054580 -3.517034 0.649227 44 1 0 4.538754 -2.118087 -0.194221 45 1 0 -1.254636 0.045591 -1.515825 46 6 0 -2.972780 0.875711 -0.491263 47 1 0 -3.173427 1.369516 0.463861 48 1 0 -3.268286 1.581270 -1.278490 49 6 0 -3.809514 -0.375725 -0.613450 50 6 0 -3.898707 -0.963031 -1.993245 51 1 0 -2.920308 -1.294526 -2.358711 52 1 0 -4.576335 -1.813507 -2.055275 53 1 0 -4.258839 -0.205621 -2.697868 54 6 0 -4.439803 -0.862231 0.468053 55 1 0 -4.349128 -0.317479 1.405848 56 6 0 -5.290651 -2.081066 0.533518 57 1 0 -5.041028 -2.686255 1.405717 58 1 0 -5.220031 -2.705212 -0.354490 59 17 0 -7.041725 -1.662463 0.726747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3484205 0.0904245 0.0818037 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2002.2144958742 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000074 -0.000107 -0.000008 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) = -1298.97109677 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 0.96388817D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95741133D-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 0.000265427 -0.000142311 -0.000033466 2 6 0.000301741 0.000599934 0.000539334 3 6 -0.000454891 0.000332670 0.000040061 4 6 -0.000489681 0.000329006 -0.000004314 5 6 -0.000550316 0.000301672 0.000156801 6 6 0.000069812 -0.000100871 -0.000192700 7 1 -0.000657079 -0.000393729 -0.000058691 8 1 -0.000021700 -0.000024417 0.000010807 9 1 0.000002528 0.000026083 -0.000049133 10 1 -0.000050143 -0.000189054 -0.000107219 11 1 0.000228964 0.000053674 -0.000050149 12 1 -0.000066278 -0.000004616 0.000012342 13 6 -0.000068152 -0.000819099 -0.000719893 14 1 0.000147717 0.000002691 0.000069952 15 1 -0.000518758 0.000462391 -0.000023746 16 1 0.000145691 0.000252419 0.000370901 17 6 0.000462281 -0.000589577 0.000196304 18 1 0.000022185 -0.000298763 -0.000215083 19 1 -0.000627167 0.000613192 -0.000165090 20 1 -0.000000107 0.000051043 0.000052034 21 6 -0.000216272 0.000145746 0.000169845 22 1 0.000039903 -0.000080245 0.000019485 23 1 -0.000018483 -0.000039273 -0.000050742 24 1 0.000052658 -0.000001440 -0.000016486 25 6 -0.000123667 0.000103740 0.000144739 26 1 0.000017475 -0.000029763 -0.000087383 27 1 -0.000040124 -0.000107133 -0.000023975 28 6 -0.000017990 0.000102021 0.000097856 29 1 0.000009200 0.000000741 -0.000014150 30 1 0.000022142 -0.000009892 0.000002504 31 6 0.000354726 -0.000275350 -0.000172047 32 1 0.000002641 -0.000026365 0.000067944 33 6 0.000164070 -0.000083254 -0.000044958 34 6 0.000218312 -0.000395632 -0.000112181 35 1 0.000171536 -0.000011333 0.000041463 36 1 -0.000052185 0.000063383 -0.000315408 37 1 -0.000279320 0.000251772 0.000248924 38 6 0.000320128 -0.000271517 0.000055331 39 1 -0.000000853 0.000006359 -0.000003011 40 7 0.000104301 0.000663080 0.000533747 41 1 -0.000116615 -0.000450540 -0.000028928 42 1 -0.000027869 0.000022660 0.000086487 43 1 -0.000192799 -0.000025072 -0.000396325 44 1 -0.000128956 0.000064273 0.000038977 45 1 -0.000002523 0.000004128 0.000002046 46 6 0.000319183 -0.000181844 -0.000080023 47 1 -0.000000057 0.000007425 0.000003903 48 1 -0.000003122 0.000005495 0.000001499 49 6 0.000243387 -0.000153542 -0.000030783 50 6 0.000249320 -0.000191858 -0.000016591 51 1 -0.000026307 0.000016992 0.000021253 52 1 0.000001803 0.000001109 0.000000574 53 1 0.000006188 -0.000013852 0.000005009 54 6 0.000231228 -0.000043096 0.000002384 55 1 0.000001198 -0.000002306 -0.000004416 56 6 0.000116488 0.000016691 0.000043899 57 1 0.000002940 -0.000005525 0.000006328 58 1 -0.000005041 -0.000006325 -0.000009208 59 17 0.000461282 0.000467207 -0.000016635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819099 RMS 0.000229996 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 = 0.18656 NET REACTION COORDINATE UP TO THIS POINT = 24.06766 # 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 3.584037 -0.461527 0.796446 2 6 0 2.217932 0.424409 0.561147 3 6 0 2.317770 0.865996 -0.826543 4 6 0 2.131530 -0.166839 -1.848697 5 6 0 3.424816 -1.056500 -1.694812 6 6 0 3.587850 -1.562567 -0.274271 7 1 0 1.438255 -0.345154 0.617380 8 1 0 1.261440 -0.794335 -1.644088 9 1 0 2.079100 0.236888 -2.861416 10 1 0 3.313013 -1.884716 -2.400157 11 1 0 4.299205 -0.483774 -2.019640 12 1 0 2.783479 -2.274541 -0.050485 13 6 0 3.465877 -1.110953 2.178115 14 1 0 2.512453 -1.629220 2.309180 15 1 0 4.263053 -1.852040 2.275840 16 1 0 3.592013 -0.394217 2.992022 17 6 0 4.852070 0.390753 0.752752 18 1 0 4.805157 1.219917 1.462960 19 1 0 5.702190 -0.232845 1.036143 20 1 0 5.072595 0.799853 -0.235052 21 6 0 2.955034 2.128835 -1.251338 22 1 0 2.217261 2.723574 -1.801051 23 1 0 3.354161 2.727727 -0.437220 24 1 0 3.746528 1.910602 -1.978027 25 6 0 1.932454 1.490650 1.612955 26 1 0 2.137633 1.084211 2.604369 27 1 0 2.587153 2.358522 1.496805 28 6 0 0.451156 1.920244 1.563936 29 1 0 -0.173580 1.054527 1.797650 30 1 0 0.286783 2.648179 2.366222 31 6 0 -0.699260 1.917648 -0.685033 32 1 0 -0.907340 2.488873 -1.591279 33 6 0 0.059636 2.535738 0.249708 34 6 0 0.492948 3.962380 0.046881 35 1 0 1.539934 4.133646 0.316416 36 1 0 0.337361 4.301278 -0.980086 37 1 0 -0.098445 4.617224 0.698092 38 6 0 -1.442891 0.620713 -0.604013 39 1 0 -1.123744 0.006505 0.242712 40 7 0 6.591259 -3.371361 -0.241038 41 1 0 6.318396 -4.291489 -0.572210 42 1 0 7.303139 -3.033845 -0.880123 43 1 0 7.050896 -3.515004 0.651125 44 1 0 4.533576 -2.118610 -0.199079 45 1 0 -1.248608 0.038815 -1.513724 46 6 0 -2.967082 0.872683 -0.492373 47 1 0 -3.167978 1.367861 0.462008 48 1 0 -3.261146 1.577684 -1.280663 49 6 0 -3.805075 -0.378089 -0.613822 50 6 0 -3.894727 -0.966122 -1.993235 51 1 0 -2.916193 -1.296456 -2.358969 52 1 0 -4.571266 -1.817509 -2.054378 53 1 0 -4.256167 -0.209575 -2.698008 54 6 0 -4.435775 -0.863204 0.468052 55 1 0 -4.343977 -0.318122 1.405668 56 6 0 -5.288467 -2.080811 0.534166 57 1 0 -5.039864 -2.685857 1.406790 58 1 0 -5.218711 -2.705641 -0.353477 59 17 0 -7.038984 -1.659519 0.726711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3486938 0.0905481 0.0819181 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2002.9837527600 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000164 -0.000095 -0.000045 Rot= 1.000000 0.000015 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) = -1298.97116799 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 0.94146910D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96273396D-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 -0.000682585 -0.000067673 -0.000107203 2 6 -0.000516596 -0.000442959 -0.000355942 3 6 -0.000141307 0.000115526 0.000317777 4 6 -0.000336469 0.000139201 -0.000039587 5 6 -0.000218105 -0.000029456 -0.000524083 6 6 -0.000731328 0.000292910 -0.000180876 7 1 0.000640655 0.000376722 0.000058477 8 1 -0.000015292 -0.000020299 -0.000019808 9 1 -0.000004493 -0.000037409 0.000057284 10 1 0.000098121 0.000290890 0.000214810 11 1 -0.000379632 -0.000121673 0.000099882 12 1 0.000036351 0.000006314 0.000008476 13 6 -0.000149855 0.000496781 0.000394373 14 1 -0.000212036 -0.000011504 -0.000023785 15 1 0.000470171 -0.000453906 -0.000027652 16 1 -0.000073011 -0.000236700 -0.000279906 17 6 -0.000630022 0.000356458 -0.000175073 18 1 -0.000026151 0.000163269 0.000091392 19 1 0.000532140 -0.000520170 0.000127497 20 1 0.000038020 0.000018265 -0.000080310 21 6 -0.000074996 0.000130957 0.000092784 22 1 -0.000004240 0.000052942 -0.000050815 23 1 -0.000009699 0.000058351 0.000048017 24 1 -0.000046071 -0.000012579 0.000056813 25 6 0.000027876 -0.000154208 0.000189039 26 1 -0.000029925 0.000033584 0.000093079 27 1 0.000042762 0.000103739 0.000013537 28 6 -0.000033262 0.000123593 0.000091626 29 1 -0.000009309 0.000009393 0.000003169 30 1 -0.000021194 0.000006438 -0.000010575 31 6 0.000374861 -0.000302172 -0.000038727 32 1 -0.000000323 -0.000001196 -0.000000982 33 6 0.000117367 -0.000086402 -0.000022646 34 6 -0.000013150 0.000215029 -0.000122589 35 1 -0.000250159 -0.000000763 -0.000052713 36 1 0.000066479 -0.000051237 0.000261046 37 1 0.000249477 -0.000247170 -0.000254230 38 6 0.000336283 -0.000274829 0.000040100 39 1 -0.000011226 0.000021041 -0.000019221 40 7 -0.000638633 -0.000360605 -0.000410535 41 1 0.000121587 0.000555419 0.000029763 42 1 -0.000012003 -0.000037850 -0.000032457 43 1 0.000299299 0.000046329 0.000599671 44 1 0.000201109 -0.000088192 -0.000003788 45 1 -0.000011152 0.000018942 0.000016368 46 6 0.000328066 -0.000177384 -0.000080025 47 1 -0.000008850 -0.000002959 -0.000009057 48 1 -0.000005519 -0.000013576 0.000008130 49 6 0.000278214 -0.000113451 -0.000009500 50 6 0.000211837 -0.000182669 0.000038690 51 1 0.000044191 -0.000022563 -0.000025347 52 1 -0.000001344 -0.000000532 -0.000000127 53 1 -0.000015316 0.000020715 -0.000018641 54 6 0.000212956 -0.000049348 0.000051041 55 1 -0.000030706 -0.000036039 -0.000066581 56 6 0.000131873 0.000010288 0.000044261 57 1 -0.000004625 0.000008321 -0.000008212 58 1 0.000006588 0.000013817 0.000014578 59 17 0.000482301 0.000472240 -0.000010688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731328 RMS 0.000222666 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 = 0.18640 NET REACTION COORDINATE UP TO THIS POINT = 24.25406 # 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 3.579279 -0.461571 0.795447 2 6 0 2.215953 0.424783 0.562139 3 6 0 2.313192 0.868717 -0.824904 4 6 0 2.123959 -0.163199 -1.848536 5 6 0 3.416823 -1.053201 -1.697172 6 6 0 3.580648 -1.560715 -0.277135 7 1 0 1.438818 -0.344363 0.620001 8 1 0 1.253357 -0.790019 -1.643444 9 1 0 2.069978 0.241905 -2.860476 10 1 0 3.306767 -1.879293 -2.403446 11 1 0 4.288839 -0.478405 -2.020643 12 1 0 2.776791 -2.273094 -0.053247 13 6 0 3.464581 -1.113352 2.177106 14 1 0 2.509714 -1.630879 2.308277 15 1 0 4.263014 -1.856672 2.270363 16 1 0 3.591700 -0.398314 2.991189 17 6 0 4.849277 0.389090 0.751788 18 1 0 4.805284 1.217269 1.463782 19 1 0 5.699128 -0.239563 1.032158 20 1 0 5.070129 0.799653 -0.235682 21 6 0 2.952816 2.131097 -1.248743 22 1 0 2.218982 2.726942 -1.802596 23 1 0 3.350046 2.730017 -0.433596 24 1 0 3.746989 1.910413 -1.971687 25 6 0 1.931957 1.489955 1.615916 26 1 0 2.134947 1.082641 2.607606 27 1 0 2.587877 2.357509 1.501625 28 6 0 0.451105 1.921980 1.565506 29 1 0 -0.175291 1.057930 1.800858 30 1 0 0.287071 2.652382 2.365602 31 6 0 -0.693017 1.912709 -0.686414 32 1 0 -0.898836 2.481315 -1.594755 33 6 0 0.062260 2.534307 0.249214 34 6 0 0.493929 3.961059 0.044432 35 1 0 1.538922 4.134767 0.318032 36 1 0 0.342382 4.297495 -0.983440 37 1 0 -0.100660 4.615682 0.691321 38 6 0 -1.437063 0.616286 -0.603504 39 1 0 -1.118912 0.003588 0.244530 40 7 0 6.587813 -3.368853 -0.238532 41 1 0 6.315834 -4.287405 -0.570999 42 1 0 7.301070 -3.030876 -0.875738 43 1 0 7.045175 -3.510043 0.656821 44 1 0 4.527131 -2.117306 -0.203717 45 1 0 -1.242695 0.032758 -1.512019 46 6 0 -2.961220 0.869558 -0.493498 47 1 0 -3.162631 1.366145 0.460020 48 1 0 -3.254151 1.573606 -1.282969 49 6 0 -3.800039 -0.380646 -0.614062 50 6 0 -3.890201 -0.969371 -1.993135 51 1 0 -2.911628 -1.298749 -2.360045 52 1 0 -4.565780 -1.821589 -2.053312 53 1 0 -4.253442 -0.213445 -2.697774 54 6 0 -4.431834 -0.864143 0.467926 55 1 0 -4.340655 -0.318153 1.404731 56 6 0 -5.286009 -2.080578 0.534883 57 1 0 -5.038482 -2.685147 1.408109 58 1 0 -5.216750 -2.706215 -0.352166 59 17 0 -7.035915 -1.656560 0.726628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3489571 0.0906793 0.0820430 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2003.8294991479 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000107 -0.000072 0.000003 Rot= 1.000000 0.000002 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) = -1298.97124080 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 0.93577447D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96597605D-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 0.000135959 0.000139939 -0.000002050 2 6 0.000236448 0.000387013 0.000384871 3 6 -0.000570579 0.000142932 -0.000159638 4 6 -0.000403795 0.000338465 0.000246490 5 6 -0.000720601 0.000428488 0.000284825 6 6 0.000144581 -0.000225200 -0.000157281 7 1 -0.000509177 -0.000312527 -0.000056957 8 1 0.000046289 0.000037317 0.000012931 9 1 0.000014286 0.000013883 -0.000027804 10 1 -0.000091043 -0.000309767 -0.000225907 11 1 0.000397863 0.000132678 -0.000099017 12 1 -0.000035526 -0.000009870 0.000001821 13 6 -0.000147155 -0.000831380 -0.000436101 14 1 0.000373154 0.000108681 0.000021100 15 1 -0.000592442 0.000479110 0.000007396 16 1 0.000129388 0.000073164 0.000128157 17 6 0.000177423 -0.000460930 -0.000101320 18 1 0.000026829 -0.000081739 0.000010819 19 1 -0.000360567 0.000372190 -0.000093502 20 1 -0.000057231 -0.000054234 0.000086201 21 6 -0.000176842 0.000103811 0.000143703 22 1 0.000031269 -0.000061239 0.000000296 23 1 -0.000003415 0.000002861 -0.000022904 24 1 0.000029143 -0.000006333 0.000024753 25 6 -0.000093058 0.000071408 0.000147350 26 1 0.000024203 -0.000033181 -0.000073666 27 1 -0.000035296 -0.000071978 -0.000005955 28 6 0.000007243 0.000107853 0.000107269 29 1 0.000006078 -0.000010572 -0.000003047 30 1 0.000018131 -0.000014334 -0.000003515 31 6 0.000365347 -0.000262090 -0.000060134 32 1 0.000001932 0.000024792 -0.000035449 33 6 0.000127799 -0.000100843 -0.000057170 34 6 0.000129754 -0.000213325 -0.000224800 35 1 0.000078954 0.000012034 0.000032637 36 1 -0.000023339 0.000008703 -0.000037581 37 1 -0.000125906 0.000116898 0.000093222 38 6 0.000312460 -0.000233963 0.000043894 39 1 0.000001775 -0.000022377 0.000032114 40 7 0.000142341 0.000697083 0.000860282 41 1 -0.000078125 -0.000478634 -0.000019496 42 1 0.000033658 0.000028255 -0.000006980 43 1 -0.000332730 -0.000041944 -0.000647141 44 1 -0.000262150 0.000105410 -0.000018175 45 1 0.000007700 -0.000020975 -0.000028836 46 6 0.000321451 -0.000171424 -0.000046183 47 1 0.000000223 0.000005807 0.000002836 48 1 -0.000003235 0.000020967 -0.000016880 49 6 0.000225013 -0.000170713 -0.000017978 50 6 0.000267679 -0.000205908 -0.000024959 51 1 -0.000030540 0.000016155 0.000020603 52 1 0.000000858 -0.000001909 0.000000816 53 1 0.000007923 -0.000010185 0.000006882 54 6 0.000203803 -0.000076761 -0.000109140 55 1 0.000035467 0.000064160 0.000108033 56 6 0.000116496 0.000006947 0.000033667 57 1 0.000003441 -0.000001288 0.000005592 58 1 -0.000006024 -0.000014632 -0.000011026 59 17 0.000476412 0.000463253 -0.000017965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860282 RMS 0.000220096 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 = 0.18647 NET REACTION COORDINATE UP TO THIS POINT = 24.44053 # 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 3.576291 -0.461863 0.794170 2 6 0 2.213242 0.425197 0.564185 3 6 0 2.306589 0.872064 -0.823291 4 6 0 2.117178 -0.158554 -1.846987 5 6 0 3.409533 -1.049692 -1.698740 6 6 0 3.576450 -1.560199 -0.280078 7 1 0 1.432795 -0.342832 0.620880 8 1 0 1.246939 -0.785554 -1.641697 9 1 0 2.062308 0.247225 -2.858708 10 1 0 3.295614 -1.875731 -2.406177 11 1 0 4.283411 -0.476720 -2.024130 12 1 0 2.771779 -2.271857 -0.056127 13 6 0 3.461317 -1.116540 2.173925 14 1 0 2.508143 -1.635025 2.304505 15 1 0 4.258376 -1.858081 2.268150 16 1 0 3.588661 -0.402500 2.989817 17 6 0 4.846532 0.387421 0.750213 18 1 0 4.804360 1.214050 1.464150 19 1 0 5.696143 -0.240554 1.028093 20 1 0 5.065241 0.799429 -0.236741 21 6 0 2.949832 2.133061 -1.246405 22 1 0 2.220296 2.729231 -1.805256 23 1 0 3.345370 2.732597 -0.430908 24 1 0 3.747175 1.909058 -1.965056 25 6 0 1.931055 1.489501 1.618863 26 1 0 2.133183 1.080260 2.609863 27 1 0 2.588598 2.355802 1.505646 28 6 0 0.451036 1.923733 1.567369 29 1 0 -0.176683 1.061075 1.804332 30 1 0 0.287676 2.656464 2.365360 31 6 0 -0.686379 1.907618 -0.688040 32 1 0 -0.889133 2.473395 -1.599097 33 6 0 0.065107 2.532698 0.248683 34 6 0 0.495197 3.959555 0.041884 35 1 0 1.538414 4.136466 0.320689 36 1 0 0.347666 4.292948 -0.987430 37 1 0 -0.104793 4.614840 0.683873 38 6 0 -1.431112 0.611683 -0.602853 39 1 0 -1.114292 0.000668 0.247034 40 7 0 6.584545 -3.365429 -0.235499 41 1 0 6.313696 -4.285616 -0.567542 42 1 0 7.298185 -3.027407 -0.872449 43 1 0 7.041322 -3.508258 0.658308 44 1 0 4.521583 -2.117322 -0.208666 45 1 0 -1.236471 0.025850 -1.509955 46 6 0 -2.955292 0.866497 -0.494583 47 1 0 -3.157018 1.364425 0.458180 48 1 0 -3.246817 1.569991 -1.285152 49 6 0 -3.795360 -0.383084 -0.614419 50 6 0 -3.886071 -0.972545 -1.993151 51 1 0 -2.907471 -1.301040 -2.360541 52 1 0 -4.560861 -1.825469 -2.052470 53 1 0 -4.250556 -0.217241 -2.697804 54 6 0 -4.427716 -0.865041 0.467896 55 1 0 -4.335122 -0.318634 1.404731 56 6 0 -5.283699 -2.080256 0.535584 57 1 0 -5.037175 -2.684539 1.409300 58 1 0 -5.215287 -2.706698 -0.351014 59 17 0 -7.032977 -1.653411 0.726662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3492715 0.0908105 0.0821657 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2004.7051120333 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000143 -0.000120 -0.000039 Rot= 1.000000 0.000007 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) = -1298.97131412 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 0.91167094D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97087888D-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 -0.000378553 -0.000339008 -0.000158686 2 6 -0.000309322 -0.000150941 -0.000161255 3 6 -0.000051160 0.000344198 0.000551530 4 6 -0.000460607 0.000077016 -0.000245634 5 6 -0.000158411 -0.000062729 -0.000436834 6 6 -0.000833129 0.000416457 -0.000135880 7 1 0.000322336 0.000189733 0.000051487 8 1 -0.000039633 -0.000047409 -0.000005167 9 1 -0.000017132 -0.000015598 0.000015372 10 1 0.000074059 0.000233993 0.000187247 11 1 -0.000293535 -0.000100888 0.000070778 12 1 0.000049294 0.000010353 0.000003062 13 6 -0.000166685 0.000601860 0.000236012 14 1 -0.000338004 -0.000064019 0.000040251 15 1 0.000511608 -0.000458976 -0.000090518 16 1 -0.000068875 -0.000173321 -0.000175526 17 6 -0.000310130 0.000132066 0.000029177 18 1 -0.000015100 0.000002713 -0.000056789 19 1 0.000188297 -0.000213924 0.000043231 20 1 0.000041224 0.000076915 -0.000066218 21 6 -0.000190786 0.000161483 0.000062669 22 1 0.000043703 -0.000003886 -0.000020739 23 1 -0.000043576 -0.000006281 -0.000010282 24 1 -0.000021574 -0.000009882 0.000058922 25 6 -0.000041757 -0.000087536 0.000181743 26 1 -0.000025354 0.000036769 0.000013946 27 1 0.000005934 0.000012876 -0.000002877 28 6 -0.000036870 0.000099352 0.000086237 29 1 -0.000001912 0.000012996 -0.000004194 30 1 -0.000011451 0.000010691 -0.000004721 31 6 0.000352623 -0.000293180 -0.000175778 32 1 0.000009592 -0.000049298 0.000096287 33 6 0.000169305 -0.000052211 0.000016402 34 6 0.000004667 -0.000037060 0.000015929 35 1 -0.000038068 -0.000017149 -0.000000080 36 1 0.000015798 0.000025540 -0.000125632 37 1 0.000050344 -0.000066090 -0.000035588 38 6 0.000327704 -0.000277175 0.000037718 39 1 -0.000006586 0.000032820 -0.000037159 40 7 -0.000534897 -0.000186158 -0.000410980 41 1 0.000068819 0.000385374 0.000016322 42 1 -0.000043297 -0.000031817 0.000021566 43 1 0.000280201 0.000028080 0.000549476 44 1 0.000277674 -0.000113998 0.000020355 45 1 -0.000007863 0.000029421 0.000033189 46 6 0.000315970 -0.000168968 -0.000090356 47 1 -0.000002007 -0.000000995 -0.000006146 48 1 0.000000113 -0.000014875 0.000010124 49 6 0.000267897 -0.000122049 -0.000026375 50 6 0.000219979 -0.000171697 0.000010394 51 1 0.000007765 -0.000004446 -0.000001231 52 1 0.000012851 0.000010505 0.000004207 53 1 0.000004582 -0.000010208 -0.000004366 54 6 0.000238208 -0.000022174 0.000085039 55 1 -0.000031774 -0.000054086 -0.000096718 56 6 0.000129131 0.000021922 0.000042029 57 1 -0.000001875 0.000002084 0.000000608 58 1 0.000002808 0.000011199 0.000009515 59 17 0.000487440 0.000461617 -0.000015092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833129 RMS 0.000191919 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 = 0.18735 NET REACTION COORDINATE UP TO THIS POINT = 24.62789 # 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 3.572524 -0.462924 0.792936 2 6 0 2.211358 0.425947 0.566000 3 6 0 2.302249 0.875155 -0.820654 4 6 0 2.109414 -0.154775 -1.846646 5 6 0 3.401456 -1.046893 -1.701221 6 6 0 3.569055 -1.558508 -0.282917 7 1 0 1.431545 -0.341469 0.623633 8 1 0 1.239068 -0.781367 -1.640237 9 1 0 2.052488 0.252448 -2.857531 10 1 0 3.287845 -1.871713 -2.408917 11 1 0 4.274110 -0.473165 -2.026228 12 1 0 2.765484 -2.270942 -0.058614 13 6 0 3.460160 -1.118452 2.172904 14 1 0 2.505009 -1.635556 2.305167 15 1 0 4.258499 -1.862747 2.261866 16 1 0 3.589462 -0.405766 2.988729 17 6 0 4.843915 0.385318 0.748957 18 1 0 4.802868 1.211323 1.463420 19 1 0 5.692972 -0.244829 1.025567 20 1 0 5.063069 0.798831 -0.237556 21 6 0 2.946733 2.135412 -1.244288 22 1 0 2.220647 2.730954 -1.807851 23 1 0 3.339850 2.736006 -0.428608 24 1 0 3.747151 1.908965 -1.958735 25 6 0 1.930255 1.489391 1.621855 26 1 0 2.131242 1.079861 2.612848 27 1 0 2.588658 2.355071 1.509255 28 6 0 0.450731 1.925303 1.569071 29 1 0 -0.178250 1.063935 1.807149 30 1 0 0.287390 2.660173 2.365068 31 6 0 -0.679939 1.902609 -0.689548 32 1 0 -0.880880 2.466182 -1.601949 33 6 0 0.067669 2.531217 0.248369 34 6 0 0.496050 3.958202 0.039776 35 1 0 1.537273 4.137432 0.325106 36 1 0 0.354940 4.288223 -0.992291 37 1 0 -0.109327 4.613923 0.676244 38 6 0 -1.425249 0.607281 -0.602683 39 1 0 -1.109290 -0.002468 0.248191 40 7 0 6.580832 -3.362840 -0.233161 41 1 0 6.311052 -4.282491 -0.565417 42 1 0 7.295162 -3.024602 -0.869056 43 1 0 7.036468 -3.503292 0.662842 44 1 0 4.515325 -2.116270 -0.213435 45 1 0 -1.230774 0.020179 -1.508794 46 6 0 -2.949378 0.863457 -0.495733 47 1 0 -3.151384 1.362612 0.456327 48 1 0 -3.239918 1.566248 -1.287212 49 6 0 -3.790365 -0.385543 -0.614765 50 6 0 -3.881462 -0.975785 -1.993081 51 1 0 -2.902953 -1.304038 -2.360705 52 1 0 -4.555831 -1.829020 -2.051585 53 1 0 -4.246598 -0.221173 -2.698008 54 6 0 -4.423473 -0.866003 0.467783 55 1 0 -4.331160 -0.318863 1.403905 56 6 0 -5.281100 -2.080003 0.536190 57 1 0 -5.035688 -2.683995 1.410430 58 1 0 -5.213358 -2.707156 -0.349928 59 17 0 -7.029751 -1.650400 0.726468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3495213 0.0909456 0.0822933 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2005.5436656657 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000136 -0.000076 -0.000015 Rot= 1.000000 0.000009 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) = -1298.97138578 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 0.92545338D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97526634D-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 -0.000241025 0.000395855 0.000120038 2 6 -0.000046329 0.000115999 0.000188365 3 6 -0.000696013 -0.000092696 -0.000444510 4 6 -0.000197518 0.000357237 0.000466457 5 6 -0.000659412 0.000368661 0.000130366 6 6 0.000427356 -0.000416514 -0.000238134 7 1 -0.000160281 -0.000101246 -0.000050174 8 1 -0.000018551 0.000022338 -0.000001818 9 1 0.000007033 0.000050287 -0.000034111 10 1 -0.000051141 -0.000148358 -0.000114521 11 1 0.000147016 0.000048399 -0.000029380 12 1 -0.000117534 -0.000012851 0.000005575 13 6 -0.000029297 -0.001070114 -0.000392488 14 1 0.000467557 0.000142640 -0.000046979 15 1 -0.000731716 0.000560508 0.000085664 16 1 0.000173799 0.000079339 0.000122223 17 6 -0.000071072 -0.000169491 -0.000195160 18 1 0.000007135 0.000014093 0.000081845 19 1 -0.000016670 0.000064306 -0.000026839 20 1 -0.000033749 -0.000066316 0.000032439 21 6 -0.000086313 0.000097422 0.000167395 22 1 -0.000006800 -0.000006349 -0.000045865 23 1 0.000016513 0.000082595 0.000036462 24 1 0.000018878 -0.000022786 0.000033329 25 6 -0.000006187 -0.000014094 0.000123553 26 1 0.000013003 -0.000051389 0.000060774 27 1 0.000026325 0.000046569 0.000015673 28 6 -0.000016639 0.000094071 0.000079875 29 1 -0.000009278 -0.000011096 0.000013002 30 1 0.000008546 -0.000002912 -0.000001782 31 6 0.000372933 -0.000231007 0.000111637 32 1 0.000013199 0.000053011 -0.000129618 33 6 0.000045812 -0.000130166 -0.000118385 34 6 0.000151399 0.000032881 -0.000343297 35 1 -0.000150864 0.000015158 -0.000040202 36 1 0.000022049 -0.000069010 0.000364261 37 1 0.000042825 -0.000039558 -0.000098157 38 6 0.000295160 -0.000201183 0.000009174 39 1 0.000010633 -0.000038786 0.000048584 40 7 -0.000020386 0.000391080 0.000552168 41 1 -0.000035358 -0.000204650 0.000011767 42 1 0.000020650 0.000030285 -0.000015674 43 1 -0.000200324 -0.000018261 -0.000372226 44 1 -0.000358428 0.000156997 -0.000027351 45 1 0.000018949 -0.000038785 -0.000036315 46 6 0.000310424 -0.000160682 -0.000042021 47 1 0.000004381 -0.000002108 -0.000001975 48 1 0.000007527 0.000007852 -0.000017142 49 6 0.000244472 -0.000131392 -0.000003123 50 6 0.000235895 -0.000197349 0.000042018 51 1 0.000049834 -0.000022213 -0.000020534 52 1 -0.000009633 -0.000022112 0.000001823 53 1 -0.000014129 0.000037251 -0.000030468 54 6 0.000183997 -0.000079035 -0.000067562 55 1 0.000023156 0.000035783 0.000060284 56 6 0.000130202 0.000007462 0.000037800 57 1 0.000001226 0.000006757 -0.000004043 58 1 0.000003916 -0.000003456 0.000001820 59 17 0.000482847 0.000461126 -0.000014516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070114 RMS 0.000205558 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 = 0.18812 NET REACTION COORDINATE UP TO THIS POINT = 24.81601 # 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 3.568603 -0.462181 0.791957 2 6 0 2.208223 0.426216 0.567247 3 6 0 2.294732 0.878172 -0.820138 4 6 0 2.102570 -0.150612 -1.845277 5 6 0 3.394024 -1.043297 -1.702453 6 6 0 3.565445 -1.558101 -0.285762 7 1 0 1.427289 -0.340469 0.624554 8 1 0 1.231628 -0.777026 -1.639933 9 1 0 2.045650 0.257856 -2.856030 10 1 0 3.278411 -1.867074 -2.411735 11 1 0 4.266751 -0.469779 -2.028498 12 1 0 2.760003 -2.269110 -0.061540 13 6 0 3.456776 -1.122087 2.169669 14 1 0 2.503504 -1.640211 2.300149 15 1 0 4.252938 -1.864221 2.260712 16 1 0 3.586318 -0.410560 2.987729 17 6 0 4.841493 0.384072 0.747736 18 1 0 4.803682 1.208309 1.464806 19 1 0 5.690494 -0.248157 1.020371 20 1 0 5.058806 0.799050 -0.238376 21 6 0 2.943946 2.137309 -1.241780 22 1 0 2.223291 2.733799 -1.811564 23 1 0 3.334491 2.738578 -0.425069 24 1 0 3.748270 1.906979 -1.950954 25 6 0 1.929467 1.488394 1.624938 26 1 0 2.128195 1.076148 2.615636 27 1 0 2.589958 2.353168 1.514898 28 6 0 0.450619 1.927178 1.570756 29 1 0 -0.180071 1.067545 1.810833 30 1 0 0.288191 2.664647 2.364494 31 6 0 -0.673465 1.897803 -0.691019 32 1 0 -0.870709 2.458236 -1.606763 33 6 0 0.070423 2.529796 0.247740 34 6 0 0.497162 3.956920 0.037411 35 1 0 1.536489 4.139464 0.324797 36 1 0 0.357075 4.285326 -0.993740 37 1 0 -0.111269 4.612168 0.670670 38 6 0 -1.419236 0.602857 -0.602037 39 1 0 -1.104564 -0.005191 0.250747 40 7 0 6.578005 -3.359979 -0.230227 41 1 0 6.308169 -4.280076 -0.561924 42 1 0 7.292154 -3.021589 -0.866267 43 1 0 7.033352 -3.500767 0.665168 44 1 0 4.509970 -2.115920 -0.217739 45 1 0 -1.224232 0.013407 -1.506682 46 6 0 -2.943381 0.860425 -0.496881 47 1 0 -3.145748 1.361009 0.454346 48 1 0 -3.232490 1.562413 -1.289647 49 6 0 -3.785417 -0.387998 -0.615026 50 6 0 -3.876989 -0.979057 -1.992987 51 1 0 -2.898388 -1.306679 -2.361555 52 1 0 -4.550705 -1.832992 -2.050579 53 1 0 -4.243534 -0.224847 -2.697914 54 6 0 -4.419476 -0.866781 0.467719 55 1 0 -4.326543 -0.318939 1.403515 56 6 0 -5.278682 -2.079599 0.537014 57 1 0 -5.034248 -2.683095 1.411835 58 1 0 -5.211544 -2.707635 -0.348516 59 17 0 -7.026718 -1.647269 0.726570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3498090 0.0910784 0.0824163 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2006.3993025117 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000125 -0.000109 -0.000018 Rot= 1.000000 0.000000 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) = -1298.97145469 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 0.92436868D+02 **** Warning!!: The smallest alpha delta epsilon is 0.97940045D-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 0.000065152 -0.000565241 -0.000338749 2 6 0.000063379 0.000057200 0.000000420 3 6 0.000096911 0.000526379 0.000888593 4 6 -0.000674509 0.000022380 -0.000527630 5 6 -0.000206573 0.000003052 -0.000269662 6 6 -0.001281695 0.000706062 0.000010457 7 1 -0.000024887 -0.000022868 0.000057004 8 1 0.000090929 0.000024011 0.000004788 9 1 -0.000021350 -0.000113217 0.000101582 10 1 0.000004506 0.000058670 0.000046751 11 1 -0.000010180 0.000010734 -0.000019278 12 1 0.000182715 0.000017075 -0.000000849 13 6 -0.000376498 0.001057382 0.000334779 14 1 -0.000425687 -0.000077551 0.000104248 15 1 0.000767679 -0.000665915 -0.000189930 16 1 -0.000145462 -0.000257745 -0.000248022 17 6 -0.000168744 -0.000156181 0.000060401 18 1 0.000010531 -0.000062869 -0.000074957 19 1 -0.000155645 0.000074061 -0.000013476 20 1 -0.000001979 0.000068667 -0.000008966 21 6 -0.000312172 0.000144162 -0.000064578 22 1 0.000113656 -0.000064525 0.000027167 23 1 -0.000074579 -0.000080789 -0.000062997 24 1 -0.000049965 0.000016797 0.000117278 25 6 -0.000138855 -0.000013001 0.000214689 26 1 -0.000018321 0.000068956 -0.000153825 27 1 -0.000070799 -0.000126042 -0.000015160 28 6 -0.000013068 0.000106261 0.000129233 29 1 0.000017176 0.000024835 -0.000020383 30 1 -0.000002819 -0.000006316 -0.000015126 31 6 0.000332595 -0.000293333 -0.000371758 32 1 0.000010963 -0.000091944 0.000189281 33 6 0.000256924 -0.000014926 0.000113185 34 6 -0.000114542 -0.000296092 0.000199324 35 1 0.000270028 -0.000009955 0.000105994 36 1 -0.000034608 0.000117197 -0.000617294 37 1 -0.000117463 0.000097191 0.000174289 38 6 0.000328382 -0.000280796 0.000055599 39 1 -0.000008963 0.000041100 -0.000045962 40 7 -0.000323100 0.000192191 0.000084933 41 1 0.000017500 0.000015963 -0.000035606 42 1 0.000005632 -0.000024336 -0.000009665 43 1 0.000072464 0.000004650 0.000127480 44 1 0.000413363 -0.000214854 0.000007804 45 1 -0.000014142 0.000037556 0.000035372 46 6 0.000316556 -0.000160655 -0.000084999 47 1 0.000000005 0.000003925 -0.000007013 48 1 -0.000001519 -0.000009094 0.000010106 49 6 0.000244733 -0.000147408 -0.000029097 50 6 0.000256598 -0.000184840 -0.000061372 51 1 -0.000067575 0.000028672 0.000041354 52 1 0.000031950 0.000032594 0.000003106 53 1 0.000028839 -0.000058649 0.000029497 54 6 0.000243961 -0.000020998 0.000001435 55 1 -0.000000780 -0.000003591 -0.000009153 56 6 0.000122861 0.000021203 0.000032663 57 1 0.000003618 -0.000003181 0.000010501 58 1 -0.000004704 -0.000004156 -0.000003684 59 17 0.000491583 0.000452138 -0.000020121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281695 RMS 0.000242077 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 = 0.18764 NET REACTION COORDINATE UP TO THIS POINT = 25.00365 # 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 3.565906 -0.463964 0.790510 2 6 0 2.207040 0.426533 0.569627 3 6 0 2.291339 0.881119 -0.816594 4 6 0 2.095418 -0.146957 -1.844740 5 6 0 3.386713 -1.040550 -1.705243 6 6 0 3.557789 -1.555939 -0.288510 7 1 0 1.424616 -0.339255 0.627196 8 1 0 1.225580 -0.773293 -1.636596 9 1 0 2.034777 0.261883 -2.854437 10 1 0 3.269394 -1.863999 -2.414477 11 1 0 4.259562 -0.467410 -2.031925 12 1 0 2.754619 -2.268505 -0.063894 13 6 0 3.455813 -1.123539 2.168751 14 1 0 2.500411 -1.640095 2.301683 15 1 0 4.253888 -1.869456 2.253233 16 1 0 3.587466 -0.413626 2.986306 17 6 0 4.838090 0.382119 0.746158 18 1 0 4.800884 1.205381 1.464107 19 1 0 5.686652 -0.249978 1.017877 20 1 0 5.054794 0.798884 -0.239423 21 6 0 2.940486 2.139410 -1.239975 22 1 0 2.223347 2.733793 -1.815716 23 1 0 3.327243 2.742663 -0.423279 24 1 0 3.749025 1.906934 -1.943530 25 6 0 1.928375 1.488109 1.627696 26 1 0 2.126482 1.075705 2.617944 27 1 0 2.589810 2.351715 1.517915 28 6 0 0.450347 1.928782 1.572568 29 1 0 -0.181759 1.070658 1.813934 30 1 0 0.288492 2.668460 2.364267 31 6 0 -0.666738 1.892753 -0.692706 32 1 0 -0.861626 2.450745 -1.609877 33 6 0 0.072988 2.528386 0.247605 34 6 0 0.497869 3.955665 0.035316 35 1 0 1.535236 4.140704 0.332835 36 1 0 0.367555 4.279195 -1.001115 37 1 0 -0.118499 4.612231 0.661179 38 6 0 -1.413513 0.598560 -0.601639 39 1 0 -1.099927 -0.007916 0.252535 40 7 0 6.573938 -3.356965 -0.228043 41 1 0 6.305969 -4.278132 -0.559226 42 1 0 7.288484 -3.018840 -0.863909 43 1 0 7.029131 -3.496729 0.667559 44 1 0 4.503695 -2.115392 -0.223159 45 1 0 -1.218429 0.007232 -1.504951 46 6 0 -2.937678 0.857728 -0.498112 47 1 0 -3.140287 1.359742 0.452292 48 1 0 -3.225362 1.558985 -1.292023 49 6 0 -3.780946 -0.390057 -0.615480 50 6 0 -3.872591 -0.982120 -1.992942 51 1 0 -2.893903 -1.309173 -2.360960 52 1 0 -4.545344 -1.836690 -2.049588 53 1 0 -4.239590 -0.229152 -2.698570 54 6 0 -4.415440 -0.867437 0.467604 55 1 0 -4.321508 -0.319184 1.403166 56 6 0 -5.276272 -2.079151 0.537626 57 1 0 -5.032785 -2.682201 1.413043 58 1 0 -5.209758 -2.708014 -0.347367 59 17 0 -7.023803 -1.644594 0.726350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3500677 0.0912086 0.0825404 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2007.2470081800 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000132 -0.000098 -0.000036 Rot= 1.000000 0.000014 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) = -1298.97152071 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 0.94079467D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98455647D-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 -0.000707385 0.000524814 0.000306770 2 6 -0.000499130 -0.000042459 0.000100099 3 6 -0.000829259 -0.000200948 -0.000760747 4 6 -0.000090310 0.000398017 0.000762590 5 6 -0.000680723 0.000286653 -0.000014264 6 6 0.000907590 -0.000778740 -0.000424925 7 1 0.000203760 0.000120844 -0.000070121 8 1 -0.000142606 -0.000084051 -0.000004818 9 1 0.000027689 0.000178379 -0.000192258 10 1 0.000046907 -0.000001584 0.000040060 11 1 -0.000043654 -0.000060572 0.000045494 12 1 -0.000249994 -0.000016168 0.000010432 13 6 0.000289035 -0.001529067 -0.000518035 14 1 0.000474376 0.000151060 -0.000079853 15 1 -0.000994958 0.000806973 0.000143469 16 1 0.000232385 0.000185868 0.000238393 17 6 -0.000030186 0.000101640 -0.000169839 18 1 -0.000042020 0.000016111 0.000014078 19 1 0.000239432 -0.000148707 0.000002066 20 1 0.000017637 -0.000027126 0.000022610 21 6 -0.000047538 0.000194070 0.000240619 22 1 0.000016345 -0.000043532 -0.000018539 23 1 0.000018454 0.000129931 0.000004839 24 1 -0.000002538 -0.000035127 0.000043518 25 6 0.000085169 -0.000062906 0.000147036 26 1 0.000010410 -0.000055178 0.000165507 27 1 0.000058987 0.000126215 0.000014375 28 6 -0.000045382 0.000087385 0.000062294 29 1 -0.000012858 -0.000013121 0.000003684 30 1 0.000003062 -0.000003944 0.000013106 31 6 0.000418819 -0.000248403 0.000197891 32 1 -0.000008645 0.000049101 -0.000096572 33 6 -0.000020426 -0.000155279 -0.000222015 34 6 0.000314626 0.000335016 -0.000543203 35 1 -0.000528536 -0.000008551 -0.000176496 36 1 0.000080759 -0.000168575 0.000936736 37 1 0.000228095 -0.000218404 -0.000323857 38 6 0.000341507 -0.000254548 0.000005073 39 1 -0.000007873 0.000005155 -0.000000709 40 7 -0.000305255 -0.000074404 -0.000096438 41 1 0.000028945 0.000236915 0.000051447 42 1 -0.000036782 0.000010676 0.000014145 43 1 0.000077668 0.000017417 0.000194148 44 1 -0.000501442 0.000295439 0.000006612 45 1 -0.000016485 0.000008723 0.000010470 46 6 0.000345006 -0.000176028 -0.000098114 47 1 -0.000008485 0.000003203 -0.000001504 48 1 -0.000007631 -0.000006753 0.000009823 49 6 0.000291893 -0.000086850 -0.000009194 50 6 0.000251870 -0.000204116 0.000086469 51 1 0.000087255 -0.000036261 -0.000040912 52 1 -0.000038278 -0.000033430 -0.000008190 53 1 -0.000039821 0.000066412 -0.000045576 54 6 0.000220660 -0.000020638 0.000048401 55 1 -0.000033084 -0.000032951 -0.000062900 56 6 0.000151727 0.000027236 0.000060158 57 1 0.000001255 -0.000002497 -0.000004895 58 1 0.000007172 0.000001579 -0.000000551 59 17 0.000492792 0.000466088 -0.000017890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529067 RMS 0.000287489 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 = 0.18597 NET REACTION COORDINATE UP TO THIS POINT = 25.18962 # 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 3.561536 -0.463072 0.789562 2 6 0 2.203597 0.427388 0.570666 3 6 0 2.283621 0.884194 -0.816346 4 6 0 2.088287 -0.143021 -1.843232 5 6 0 3.378789 -1.037644 -1.706386 6 6 0 3.554445 -1.556216 -0.291383 7 1 0 1.422054 -0.338058 0.628606 8 1 0 1.217032 -0.768865 -1.636629 9 1 0 2.027860 0.268169 -2.852904 10 1 0 3.260117 -1.859868 -2.416788 11 1 0 4.251101 -0.464620 -2.034203 12 1 0 2.748476 -2.266723 -0.066854 13 6 0 3.453231 -1.127109 2.165741 14 1 0 2.499139 -1.644169 2.297598 15 1 0 4.248967 -1.870329 2.251946 16 1 0 3.585687 -0.418147 2.985632 17 6 0 4.836671 0.380696 0.744963 18 1 0 4.801693 1.202649 1.464316 19 1 0 5.684939 -0.254557 1.013054 20 1 0 5.052294 0.798864 -0.240128 21 6 0 2.937325 2.141601 -1.237540 22 1 0 2.225624 2.735459 -1.820442 23 1 0 3.320263 2.746753 -0.420317 24 1 0 3.750321 1.905248 -1.934964 25 6 0 1.927820 1.487585 1.630867 26 1 0 2.123818 1.073067 2.621090 27 1 0 2.590819 2.350615 1.523234 28 6 0 0.450192 1.930563 1.574199 29 1 0 -0.183413 1.073984 1.817149 30 1 0 0.288789 2.672582 2.363799 31 6 0 -0.660701 1.888210 -0.693755 32 1 0 -0.852465 2.443294 -1.613596 33 6 0 0.075634 2.527023 0.247016 34 6 0 0.499238 3.954330 0.033223 35 1 0 1.534129 4.142287 0.331945 36 1 0 0.369571 4.277023 -1.000816 37 1 0 -0.119494 4.609913 0.655927 38 6 0 -1.407749 0.594446 -0.601127 39 1 0 -1.095101 -0.010623 0.254315 40 7 0 6.571549 -3.354761 -0.225369 41 1 0 6.303267 -4.275077 -0.556193 42 1 0 7.286222 -3.016310 -0.860636 43 1 0 7.025212 -3.492292 0.672244 44 1 0 4.498581 -2.114605 -0.226956 45 1 0 -1.212322 0.001538 -1.503204 46 6 0 -2.931842 0.854883 -0.499368 47 1 0 -3.134825 1.358438 0.450128 48 1 0 -3.218142 1.555145 -1.294587 49 6 0 -3.776000 -0.392303 -0.615747 50 6 0 -3.867749 -0.985417 -1.992755 51 1 0 -2.888793 -1.311734 -2.361481 52 1 0 -4.539628 -1.840864 -2.048543 53 1 0 -4.236182 -0.233093 -2.698633 54 6 0 -4.411621 -0.867964 0.467475 55 1 0 -4.318125 -0.318789 1.402231 56 6 0 -5.273789 -2.078640 0.538397 57 1 0 -5.031194 -2.681218 1.414386 58 1 0 -5.207687 -2.708335 -0.346028 59 17 0 -7.020885 -1.641753 0.726308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3503122 0.0913381 0.0826584 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2008.0465607557 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000117 -0.000074 0.000001 Rot= 1.000000 0.000004 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) = -1298.97159315 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 0.93667599D+02 **** Warning!!: The smallest alpha delta epsilon is 0.98855247D-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 0.000327328 -0.000414894 -0.000353161 2 6 0.000347963 0.000089876 0.000092965 3 6 0.000008580 0.000475937 0.000857436 4 6 -0.000712194 0.000063580 -0.000565000 5 6 -0.000279228 0.000095800 -0.000239566 6 6 -0.001489895 0.000850538 0.000062606 7 1 -0.000284927 -0.000177572 0.000039056 8 1 0.000174907 0.000068244 -0.000015622 9 1 0.000029020 -0.000216388 0.000197146 10 1 -0.000009012 -0.000002016 -0.000013927 11 1 0.000040445 0.000034227 -0.000011141 12 1 0.000277072 0.000012165 0.000013011 13 6 -0.000610738 0.000994811 0.000297691 14 1 -0.000196426 -0.000035334 0.000072169 15 1 0.000688102 -0.000673664 -0.000153364 16 1 -0.000117882 -0.000242318 -0.000276755 17 6 -0.000372421 -0.000366824 -0.000103018 18 1 0.000075068 0.000052378 0.000110766 19 1 -0.000189101 0.000150924 -0.000000645 20 1 0.000003260 0.000026969 -0.000048902 21 6 -0.000327823 0.000051740 -0.000097142 22 1 0.000074087 0.000002258 -0.000031641 23 1 -0.000045520 -0.000058357 -0.000005908 24 1 -0.000043386 0.000006628 0.000113094 25 6 -0.000201289 -0.000035516 0.000170566 26 1 -0.000003070 0.000023137 -0.000121577 27 1 -0.000023426 -0.000066468 -0.000021422 28 6 -0.000005095 0.000154568 0.000133359 29 1 0.000011353 -0.000010648 -0.000012816 30 1 -0.000006727 -0.000012951 -0.000016817 31 6 0.000367814 -0.000339171 -0.000300319 32 1 -0.000023133 0.000009170 0.000039043 33 6 0.000284451 -0.000030898 0.000155711 34 6 -0.000178331 -0.000379327 0.000286267 35 1 0.000369119 0.000036302 0.000152239 36 1 -0.000058252 0.000141566 -0.000774641 37 1 -0.000138242 0.000140896 0.000220376 38 6 0.000330544 -0.000240951 0.000072677 39 1 -0.000021749 -0.000005047 0.000030041 40 7 -0.000017822 0.000596668 0.000766908 41 1 -0.000042929 -0.000394276 -0.000045901 42 1 0.000072417 0.000004016 -0.000019425 43 1 -0.000237134 -0.000022888 -0.000541356 44 1 0.000480257 -0.000320189 0.000010460 45 1 -0.000009068 -0.000004430 -0.000043152 46 6 0.000337696 -0.000161312 -0.000065078 47 1 -0.000019704 0.000008153 0.000001167 48 1 -0.000024863 0.000018737 -0.000002581 49 6 0.000249966 -0.000168876 -0.000014700 50 6 0.000305699 -0.000228880 -0.000044939 51 1 -0.000057186 0.000023860 0.000025853 52 1 0.000004790 0.000026625 -0.000000262 53 1 0.000007567 -0.000024937 0.000023310 54 6 0.000214835 -0.000052804 -0.000104232 55 1 0.000012830 0.000059882 0.000093032 56 6 0.000129112 0.000013822 0.000035397 57 1 -0.000002151 0.000005155 0.000000298 58 1 -0.000009118 -0.000004510 -0.000002164 59 17 0.000533561 0.000452811 -0.000025474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489895 RMS 0.000276216 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 = 0.18408 NET REACTION COORDINATE UP TO THIS POINT = 25.37370 # 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 3.559184 -0.464180 0.788313 2 6 0 2.202364 0.426975 0.572928 3 6 0 2.279208 0.886770 -0.813480 4 6 0 2.081303 -0.139627 -1.843050 5 6 0 3.371799 -1.034308 -1.708739 6 6 0 3.547398 -1.553680 -0.293900 7 1 0 1.418196 -0.337402 0.630714 8 1 0 1.211194 -0.765688 -1.634808 9 1 0 2.018624 0.271418 -2.851823 10 1 0 3.252533 -1.855683 -2.419723 11 1 0 4.243659 -0.460673 -2.036273 12 1 0 2.743901 -2.265774 -0.068777 13 6 0 3.451350 -1.128962 2.164213 14 1 0 2.496380 -1.645176 2.296539 15 1 0 4.247855 -1.875858 2.246021 16 1 0 3.585533 -0.421651 2.984004 17 6 0 4.833197 0.379110 0.743433 18 1 0 4.801581 1.199335 1.465954 19 1 0 5.681467 -0.256768 1.008656 20 1 0 5.047655 0.799662 -0.241139 21 6 0 2.933671 2.143302 -1.235758 22 1 0 2.227066 2.735554 -1.826573 23 1 0 3.311566 2.750766 -0.417907 24 1 0 3.752209 1.904031 -1.925798 25 6 0 1.926769 1.486504 1.633784 26 1 0 2.120970 1.070480 2.623610 27 1 0 2.591665 2.348298 1.527886 28 6 0 0.450040 1.932181 1.575893 29 1 0 -0.185181 1.077204 1.820228 30 1 0 0.289373 2.676417 2.363448 31 6 0 -0.653717 1.883244 -0.695608 32 1 0 -0.842524 2.435653 -1.617694 33 6 0 0.078394 2.525676 0.246805 34 6 0 0.499617 3.953356 0.031229 35 1 0 1.532456 4.144951 0.339195 36 1 0 0.378687 4.271107 -1.007799 37 1 0 -0.126710 4.609979 0.646806 38 6 0 -1.402015 0.590239 -0.600545 39 1 0 -1.091079 -0.013069 0.256973 40 7 0 6.567495 -3.351480 -0.222950 41 1 0 6.300926 -4.273996 -0.552457 42 1 0 7.282279 -3.013603 -0.858730 43 1 0 7.021856 -3.489617 0.672692 44 1 0 4.492535 -2.114525 -0.232269 45 1 0 -1.206464 -0.005227 -1.501131 46 6 0 -2.926175 0.852329 -0.500636 47 1 0 -3.129647 1.357363 0.447969 48 1 0 -3.211181 1.551745 -1.297088 49 6 0 -3.771322 -0.394407 -0.616130 50 6 0 -3.863256 -0.988623 -1.992690 51 1 0 -2.884273 -1.314364 -2.361620 52 1 0 -4.534447 -1.844631 -2.047528 53 1 0 -4.232695 -0.237114 -2.698849 54 6 0 -4.407812 -0.868332 0.467320 55 1 0 -4.313738 -0.318335 1.401821 56 6 0 -5.271313 -2.078051 0.539143 57 1 0 -5.029526 -2.679972 1.415787 58 1 0 -5.205707 -2.708669 -0.344659 59 17 0 -7.017867 -1.639036 0.726238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3505848 0.0914699 0.0827845 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2008.8954482908 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000127 -0.000122 -0.000042 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) = -1298.97166499 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 0.94922835D+02 **** Warning!!: The smallest alpha delta epsilon is 0.99381895D-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 -0.000752426 0.000219787 0.000153513 2 6 -0.000531045 0.000005301 -0.000001335 3 6 -0.000683098 -0.000008115 -0.000352845 4 6 -0.000244244 0.000345282 0.000559259 5 6 -0.000678317 0.000299249 0.000084314 6 6 0.000730962 -0.000655962 -0.000401754 7 1 0.000330750 0.000182462 -0.000036937 8 1 -0.000095967 -0.000080745 0.000011176 9 1 0.000004662 0.000144087 -0.000160889 10 1 0.000027364 -0.000132196 -0.000041468 11 1 0.000141560 0.000003073 -0.000022535 12 1 -0.000244801 -0.000021486 0.000018412 13 6 0.000449539 -0.000959132 -0.000318832 14 1 0.000060615 0.000068354 0.000029262 15 1 -0.000601452 0.000562239 0.000032041 16 1 0.000103346 0.000063694 0.000154239 17 6 0.000232566 0.000206783 0.000057749 18 1 -0.000098594 -0.000229639 -0.000257129 19 1 0.000038420 -0.000032851 -0.000036656 20 1 -0.000023233 -0.000007376 0.000125354 21 6 -0.000175943 0.000292123 0.000127110 22 1 0.000120957 -0.000157272 0.000069832 23 1 -0.000007344 0.000037430 -0.000078815 24 1 -0.000050654 -0.000002563 0.000098227 25 6 0.000040379 -0.000024191 0.000244675 26 1 -0.000000442 0.000027885 -0.000011187 27 1 -0.000043109 -0.000029670 -0.000008955 28 6 -0.000021175 0.000070959 0.000094102 29 1 0.000000402 -0.000004220 -0.000010957 30 1 0.000008499 -0.000008247 0.000010205 31 6 0.000424619 -0.000283173 0.000023343 32 1 -0.000015225 -0.000002322 0.000059523 33 6 0.000057960 -0.000103270 -0.000150567 34 6 0.000263191 0.000250114 -0.000523849 35 1 -0.000403831 -0.000046915 -0.000128333 36 1 0.000057986 -0.000113155 0.000752204 37 1 0.000154645 -0.000185128 -0.000238777 38 6 0.000376736 -0.000316980 0.000034176 39 1 -0.000016689 0.000061388 -0.000081304 40 7 -0.000559677 -0.000325767 -0.000559395 41 1 0.000085974 0.000507339 0.000039235 42 1 -0.000069425 -0.000028274 0.000007033 43 1 0.000311564 0.000027476 0.000665649 44 1 -0.000434575 0.000327070 0.000009941 45 1 -0.000031401 0.000064588 0.000071137 46 6 0.000362526 -0.000170133 -0.000111009 47 1 -0.000010634 0.000004777 0.000000214 48 1 -0.000014806 0.000005340 0.000004125 49 6 0.000272107 -0.000125106 -0.000036456 50 6 0.000283895 -0.000198974 0.000013236 51 1 -0.000018200 0.000009916 0.000008566 52 1 -0.000004070 0.000010344 0.000000962 53 1 0.000002947 -0.000006394 0.000001420 54 6 0.000249816 0.000000702 0.000031005 55 1 -0.000023455 -0.000023491 -0.000046877 56 6 0.000147813 0.000036200 0.000048515 57 1 -0.000000554 -0.000008338 0.000003514 58 1 -0.000001656 -0.000001662 -0.000001749 59 17 0.000514237 0.000458783 -0.000024659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959132 RMS 0.000250593 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 = 0.18537 NET REACTION COORDINATE UP TO THIS POINT = 25.55908 # 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 3.554299 -0.464206 0.787103 2 6 0 2.199161 0.428169 0.574151 3 6 0 2.272403 0.890169 -0.812229 4 6 0 2.074216 -0.135483 -1.841323 5 6 0 3.363896 -1.031849 -1.710277 6 6 0 3.542965 -1.554096 -0.296847 7 1 0 1.416175 -0.335916 0.632393 8 1 0 1.203747 -0.761527 -1.633200 9 1 0 2.010439 0.277080 -2.849919 10 1 0 3.241614 -1.853198 -2.421756 11 1 0 4.237079 -0.460074 -2.039766 12 1 0 2.737668 -2.265005 -0.071739 13 6 0 3.449356 -1.131707 2.162113 14 1 0 2.493646 -1.646856 2.296153 15 1 0 4.244584 -1.877531 2.242307 16 1 0 3.585337 -0.425676 2.983402 17 6 0 4.830721 0.377497 0.742079 18 1 0 4.797830 1.196843 1.463592 19 1 0 5.678210 -0.259100 1.006331 20 1 0 5.044584 0.798921 -0.241845 21 6 0 2.929698 2.145772 -1.233862 22 1 0 2.227819 2.735651 -1.831523 23 1 0 3.303768 2.755879 -0.416454 24 1 0 3.752434 1.902985 -1.917464 25 6 0 1.925874 1.486476 1.636557 26 1 0 2.119914 1.069757 2.625849 27 1 0 2.591320 2.347459 1.530737 28 6 0 0.449790 1.933560 1.577767 29 1 0 -0.186559 1.079721 1.822909 30 1 0 0.289182 2.679647 2.363507 31 6 0 -0.647306 1.878434 -0.696637 32 1 0 -0.834172 2.428711 -1.620070 33 6 0 0.081179 2.524136 0.246529 34 6 0 0.500914 3.951875 0.029502 35 1 0 1.531394 4.146146 0.339773 36 1 0 0.381387 4.268959 -1.007593 37 1 0 -0.128218 4.607097 0.642010 38 6 0 -1.396027 0.586034 -0.600289 39 1 0 -1.085813 -0.016184 0.257837 40 7 0 6.564877 -3.349394 -0.220723 41 1 0 6.298517 -4.270845 -0.549809 42 1 0 7.279989 -3.011532 -0.855813 43 1 0 7.017597 -3.483919 0.678006 44 1 0 4.487202 -2.113179 -0.236087 45 1 0 -1.200615 -0.010248 -1.499962 46 6 0 -2.920063 0.849486 -0.501889 47 1 0 -3.123900 1.355832 0.445933 48 1 0 -3.203889 1.548198 -1.299360 49 6 0 -3.766232 -0.396629 -0.616529 50 6 0 -3.858304 -0.991937 -1.992540 51 1 0 -2.879361 -1.317461 -2.361399 52 1 0 -4.529059 -1.848259 -2.046523 53 1 0 -4.228223 -0.241295 -2.699206 54 6 0 -4.403507 -0.868860 0.467191 55 1 0 -4.309374 -0.318035 1.401080 56 6 0 -5.268545 -2.077500 0.539852 57 1 0 -5.027753 -2.679025 1.417078 58 1 0 -5.203509 -2.708988 -0.343383 59 17 0 -7.014629 -1.636059 0.726058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3508247 0.0916101 0.0829120 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2009.7920620525 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000151 -0.000076 0.000002 Rot= 1.000000 0.000011 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) = -1298.97173903 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 0.94529850D+02 **** Warning!!: The smallest alpha delta epsilon is 0.99862554D-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 0.000257274 -0.000170363 -0.000172739 2 6 0.000202406 -0.000001782 0.000131622 3 6 -0.000269849 0.000285542 0.000375264 4 6 -0.000411442 0.000031476 -0.000237811 5 6 -0.000205663 -0.000010842 -0.000414830 6 6 -0.001069397 0.000640228 0.000046925 7 1 -0.000288251 -0.000162643 0.000010571 8 1 0.000030310 0.000009447 -0.000006278 9 1 0.000019226 -0.000075586 0.000060882 10 1 0.000061734 0.000219244 0.000141894 11 1 -0.000293796 -0.000085602 0.000088009 12 1 0.000170454 0.000003111 -0.000001779 13 6 -0.000675199 0.000138586 -0.000000390 14 1 0.000271610 0.000082994 -0.000038171 15 1 0.000164036 -0.000267553 -0.000031891 16 1 0.000038666 -0.000040950 -0.000102601 17 6 -0.000696072 -0.000298546 -0.000352528 18 1 0.000111086 0.000359680 0.000384697 19 1 0.000189665 -0.000139267 0.000079806 20 1 0.000035835 0.000006210 -0.000140134 21 6 -0.000227880 0.000041861 0.000085521 22 1 -0.000029908 0.000094936 -0.000123773 23 1 -0.000022481 0.000015486 0.000043535 24 1 0.000043834 -0.000023011 0.000015976 25 6 -0.000092981 -0.000122689 0.000046121 26 1 0.000002377 -0.000053451 0.000120522 27 1 0.000092958 0.000127007 -0.000002708 28 6 -0.000065448 0.000125605 0.000049614 29 1 -0.000012632 -0.000018906 0.000007953 30 1 -0.000010529 0.000008843 -0.000004851 31 6 0.000401465 -0.000288477 -0.000014809 32 1 -0.000012256 0.000072868 -0.000124355 33 6 0.000169269 -0.000089171 0.000040443 34 6 -0.000037404 -0.000370747 0.000294799 35 1 0.000237382 0.000014231 0.000096696 36 1 -0.000042260 0.000121920 -0.000681387 37 1 -0.000174364 0.000180894 0.000217117 38 6 0.000298261 -0.000169011 0.000022596 39 1 -0.000000790 -0.000053665 0.000086831 40 7 0.000071527 0.000626310 0.000868054 41 1 -0.000058715 -0.000437496 -0.000023727 42 1 0.000071004 0.000024157 -0.000020209 43 1 -0.000308632 -0.000033924 -0.000671238 44 1 0.000326449 -0.000255180 0.000003788 45 1 0.000014595 -0.000054166 -0.000085332 46 6 0.000314698 -0.000150456 -0.000063718 47 1 -0.000009108 0.000004674 0.000005734 48 1 -0.000010633 0.000007200 -0.000004762 49 6 0.000272409 -0.000127402 -0.000013080 50 6 0.000274738 -0.000207503 0.000055816 51 1 0.000051146 -0.000022644 -0.000021743 52 1 -0.000025828 -0.000023456 0.000000711 53 1 -0.000023594 0.000050632 -0.000035813 54 6 0.000196291 -0.000050023 -0.000023821 55 1 -0.000004897 0.000006741 0.000012764 56 6 0.000145892 0.000033162 0.000052467 57 1 -0.000004570 0.000010873 -0.000007357 58 1 -0.000001631 0.000006004 0.000002186 59 17 0.000549614 0.000454588 -0.000027079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069397 RMS 0.000226030 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 = 0.18604 NET REACTION COORDINATE UP TO THIS POINT = 25.74511 # 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 3.552218 -0.464468 0.786325 2 6 0 2.197180 0.427480 0.576190 3 6 0 2.265916 0.892324 -0.810559 4 6 0 2.066852 -0.133006 -1.841157 5 6 0 3.356716 -1.028332 -1.712003 6 6 0 3.536969 -1.551614 -0.299046 7 1 0 1.412174 -0.335726 0.634768 8 1 0 1.196436 -0.759155 -1.632950 9 1 0 2.002135 0.280718 -2.849180 10 1 0 3.237141 -1.847529 -2.424554 11 1 0 4.226971 -0.453624 -2.039858 12 1 0 2.732936 -2.263294 -0.073432 13 6 0 3.447150 -1.134122 2.159951 14 1 0 2.492893 -1.649747 2.292818 15 1 0 4.242027 -1.881131 2.238860 16 1 0 3.584404 -0.429125 2.982003 17 6 0 4.828280 0.376210 0.740971 18 1 0 4.802044 1.193586 1.467886 19 1 0 5.676402 -0.264394 0.999484 20 1 0 5.040306 0.800594 -0.242491 21 6 0 2.925614 2.147256 -1.232031 22 1 0 2.230307 2.735604 -1.839904 23 1 0 3.293208 2.760289 -0.413625 24 1 0 3.755352 1.900833 -1.906848 25 6 0 1.925136 1.485154 1.639625 26 1 0 2.116309 1.066787 2.629282 27 1 0 2.592640 2.345460 1.536177 28 6 0 0.449443 1.935096 1.579203 29 1 0 -0.188588 1.082869 1.825866 30 1 0 0.289522 2.683449 2.362943 31 6 0 -0.640671 1.873902 -0.698268 32 1 0 -0.824069 2.421558 -1.624509 33 6 0 0.083660 2.522894 0.246283 34 6 0 0.501323 3.950918 0.027755 35 1 0 1.529124 4.148296 0.348247 36 1 0 0.392073 4.262840 -1.014710 37 1 0 -0.136887 4.607756 0.631914 38 6 0 -1.390320 0.582124 -0.600095 39 1 0 -1.081603 -0.018712 0.259825 40 7 0 6.561158 -3.346273 -0.218347 41 1 0 6.295290 -4.269359 -0.546060 42 1 0 7.275979 -3.009187 -0.854544 43 1 0 7.015061 -3.482078 0.677832 44 1 0 4.481527 -2.112792 -0.240898 45 1 0 -1.194896 -0.016318 -1.498602 46 6 0 -2.914369 0.846994 -0.503102 47 1 0 -3.118438 1.354603 0.444019 48 1 0 -3.197261 1.544913 -1.301577 49 6 0 -3.761271 -0.398746 -0.616823 50 6 0 -3.853548 -0.995129 -1.992400 51 1 0 -2.874633 -1.321022 -2.361583 52 1 0 -4.524499 -1.851517 -2.045666 53 1 0 -4.223856 -0.244677 -2.699380 54 6 0 -4.399625 -0.869227 0.467037 55 1 0 -4.305675 -0.317461 1.400370 56 6 0 -5.265894 -2.076868 0.540573 57 1 0 -5.025927 -2.677860 1.418363 58 1 0 -5.201369 -2.709148 -0.342131 59 17 0 -7.011386 -1.633165 0.726017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3510941 0.0917441 0.0830395 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2010.5966973253 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000101 -0.000113 -0.000042 Rot= 1.000000 0.000002 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) = -1298.97180619 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 0.95329557D+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 -0.000738136 0.000092738 -0.000090038 2 6 -0.000237272 0.000145239 -0.000075523 3 6 -0.000360428 0.000181690 0.000237263 4 6 -0.000528659 0.000309875 0.000091135 5 6 -0.000721815 0.000440289 0.000424625 6 6 0.000288495 -0.000369497 -0.000314206 7 1 0.000215195 0.000090791 0.000001462 8 1 0.000049935 0.000015786 -0.000005706 9 1 -0.000025827 -0.000041386 0.000048816 10 1 -0.000117468 -0.000419939 -0.000284512 11 1 0.000530029 0.000184082 -0.000148148 12 1 -0.000101334 0.000007403 0.000019811 13 6 0.000455719 0.000085095 0.000049475 14 1 -0.000473926 -0.000108615 0.000109258 15 1 0.000061568 -0.000006783 -0.000054214 16 1 -0.000055187 -0.000140979 -0.000083809 17 6 0.000618703 0.000000242 0.000372075 18 1 -0.000113652 -0.000564754 -0.000528307 19 1 -0.000466629 0.000412297 -0.000142830 20 1 -0.000031806 0.000014313 0.000168624 21 6 -0.000287751 0.000199564 -0.000176623 22 1 0.000223547 -0.000221080 0.000176999 23 1 -0.000044661 -0.000040923 -0.000113688 24 1 -0.000205612 0.000046081 0.000242166 25 6 -0.000134600 0.000042739 0.000270813 26 1 0.000001546 0.000051931 -0.000166717 27 1 -0.000087253 -0.000148106 -0.000007623 28 6 0.000031233 0.000068335 0.000181281 29 1 0.000023431 0.000014600 -0.000016749 30 1 0.000013284 -0.000021569 -0.000010798 31 6 0.000368168 -0.000281186 -0.000272020 32 1 0.000007467 -0.000064824 0.000165913 33 6 0.000142652 -0.000041423 -0.000029034 34 6 -0.000000394 0.000485263 -0.000587047 35 1 -0.000418442 0.000024663 -0.000102375 36 1 0.000068896 -0.000174480 0.001004081 37 1 0.000432481 -0.000407216 -0.000429565 38 6 0.000334965 -0.000294606 0.000031400 39 1 -0.000005284 0.000034600 -0.000054353 40 7 -0.000500060 -0.000120639 -0.000558328 41 1 0.000033879 0.000314729 -0.000014452 42 1 -0.000086522 -0.000033930 0.000030567 43 1 0.000326534 0.000014042 0.000686460 44 1 -0.000238376 0.000168263 -0.000001553 45 1 -0.000005824 0.000046634 0.000048934 46 6 0.000334740 -0.000147729 -0.000069065 47 1 -0.000006377 -0.000003296 -0.000008063 48 1 -0.000002880 0.000010968 -0.000011604 49 6 0.000248803 -0.000138466 -0.000024949 50 6 0.000271598 -0.000200103 -0.000042454 51 1 -0.000061668 0.000024268 0.000031339 52 1 0.000037819 0.000048774 0.000006542 53 1 0.000029699 -0.000051190 0.000024310 54 6 0.000233256 -0.000020864 -0.000035525 55 1 0.000010324 0.000016239 0.000023120 56 6 0.000138389 0.000018988 0.000028251 57 1 -0.000000286 -0.000000460 0.000002261 58 1 -0.000000020 -0.000001017 0.000007211 59 17 0.000525799 0.000454538 -0.000024309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004081 RMS 0.000248965 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 = 0.18744 NET REACTION COORDINATE UP TO THIS POINT = 25.93255 # 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 3.547386 -0.464738 0.784693 2 6 0 2.194921 0.428513 0.577782 3 6 0 2.260775 0.895634 -0.808097 4 6 0 2.060039 -0.128910 -1.839460 5 6 0 3.349397 -1.025832 -1.713880 6 6 0 3.532033 -1.551440 -0.302044 7 1 0 1.409786 -0.334142 0.636415 8 1 0 1.190577 -0.755362 -1.629462 9 1 0 1.992224 0.284573 -2.846916 10 1 0 3.224414 -1.846058 -2.426856 11 1 0 4.222481 -0.454008 -2.044689 12 1 0 2.727400 -2.262653 -0.076271 13 6 0 3.445507 -1.136264 2.158345 14 1 0 2.487785 -1.648896 2.293787 15 1 0 4.239358 -1.886125 2.232757 16 1 0 3.585920 -0.432977 2.980743 17 6 0 4.824784 0.374888 0.739370 18 1 0 4.794758 1.191716 1.463504 19 1 0 5.671532 -0.262562 1.000055 20 1 0 5.037520 0.799476 -0.243499 21 6 0 2.921340 2.149325 -1.230680 22 1 0 2.230301 2.734474 -1.844996 23 1 0 3.284869 2.765365 -0.413023 24 1 0 3.755064 1.899755 -1.898439 25 6 0 1.923920 1.484791 1.642576 26 1 0 2.114391 1.064625 2.631341 27 1 0 2.592922 2.343807 1.540364 28 6 0 0.449284 1.936495 1.581068 29 1 0 -0.189918 1.085473 1.828562 30 1 0 0.289560 2.686749 2.362898 31 6 0 -0.633614 1.868804 -0.700008 32 1 0 -0.814631 2.414147 -1.627742 33 6 0 0.086674 2.521343 0.245863 34 6 0 0.502167 3.949673 0.026356 35 1 0 1.528018 4.150742 0.347025 36 1 0 0.391436 4.262306 -1.012324 37 1 0 -0.135574 4.603225 0.629845 38 6 0 -1.384311 0.577738 -0.599703 39 1 0 -1.076829 -0.021589 0.261687 40 7 0 6.558013 -3.344143 -0.216345 41 1 0 6.293518 -4.267923 -0.542285 42 1 0 7.272125 -3.006789 -0.852707 43 1 0 7.011657 -3.475578 0.682069 44 1 0 4.476068 -2.112401 -0.245038 45 1 0 -1.188670 -0.022680 -1.496821 46 6 0 -2.908354 0.844402 -0.504445 47 1 0 -3.112758 1.353478 0.441785 48 1 0 -3.189646 1.541548 -1.304243 49 6 0 -3.756489 -0.400697 -0.617267 50 6 0 -3.848701 -0.998288 -1.992257 51 1 0 -2.869923 -1.324712 -2.360696 52 1 0 -4.519555 -1.854589 -2.044734 53 1 0 -4.218503 -0.248777 -2.700119 54 6 0 -4.395549 -0.869550 0.466869 55 1 0 -4.300852 -0.317085 1.399853 56 6 0 -5.263239 -2.076196 0.541317 57 1 0 -5.024153 -2.676485 1.419811 58 1 0 -5.199053 -2.709461 -0.340657 59 17 0 -7.008278 -1.630426 0.725830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3513347 0.0918836 0.0831678 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2011.5348446577 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000176 -0.000098 0.000016 Rot= 1.000000 0.000012 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) = -1298.97187633 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 0.96216542D+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 0.000150284 -0.000191938 0.000054395 2 6 -0.000184755 -0.000114838 0.000175494 3 6 -0.000653970 0.000051418 -0.000307321 4 6 -0.000199197 0.000073790 0.000379048 5 6 -0.000224653 -0.000119195 -0.000641034 6 6 -0.000479543 0.000171364 -0.000036905 7 1 -0.000026517 0.000003071 -0.000023116 8 1 -0.000090133 -0.000072056 0.000012626 9 1 0.000037118 0.000138543 -0.000167473 10 1 0.000162434 0.000405028 0.000328338 11 1 -0.000476104 -0.000201472 0.000141964 12 1 0.000005319 -0.000006800 -0.000015378 13 6 -0.000523340 -0.000823682 -0.000318019 14 1 0.000706855 0.000253825 -0.000062310 15 1 -0.000484826 0.000379566 0.000030465 16 1 0.000135627 0.000063790 0.000113846 17 6 -0.000880444 0.000114368 -0.000536844 18 1 0.000064050 0.000528582 0.000466594 19 1 0.000636983 -0.000574945 0.000159732 20 1 0.000004661 -0.000036299 -0.000101213 21 6 -0.000147389 0.000227423 0.000262060 22 1 -0.000025706 0.000042739 -0.000091721 23 1 -0.000009037 0.000061427 0.000003429 24 1 0.000095226 -0.000028349 -0.000044464 25 6 0.000114532 -0.000077526 0.000208014 26 1 -0.000015890 0.000026379 0.000019321 27 1 -0.000039319 0.000019440 0.000000938 28 6 -0.000076676 0.000097479 0.000012888 29 1 -0.000016691 0.000003362 0.000000516 30 1 -0.000007246 -0.000000836 -0.000008355 31 6 0.000432443 -0.000225484 0.000111874 32 1 -0.000002727 -0.000001597 -0.000014093 33 6 0.000100223 -0.000163665 -0.000081343 34 6 0.000369332 -0.000776552 0.000401590 35 1 0.000327607 -0.000070829 0.000076280 36 1 -0.000079868 0.000216905 -0.001102589 37 1 -0.000654262 0.000570896 0.000551990 38 6 0.000361026 -0.000260472 0.000001398 39 1 -0.000009349 0.000044747 -0.000048392 40 7 -0.000194195 0.000081040 0.000601137 41 1 0.000064562 0.000067798 0.000056512 42 1 0.000106062 0.000023619 -0.000104146 43 1 -0.000198965 -0.000002392 -0.000410781 44 1 0.000040168 0.000023265 0.000011042 45 1 -0.000035187 0.000048000 0.000045868 46 6 0.000359911 -0.000164420 -0.000124740 47 1 -0.000002514 0.000008781 0.000000262 48 1 -0.000009158 -0.000019066 0.000026782 49 6 0.000286249 -0.000094046 -0.000017839 50 6 0.000285075 -0.000216395 0.000072874 51 1 0.000068134 -0.000021234 -0.000018234 52 1 -0.000040730 -0.000030525 -0.000001113 53 1 -0.000037904 0.000065761 -0.000057817 54 6 0.000239047 0.000009551 0.000030552 55 1 -0.000023555 -0.000025364 -0.000042073 56 6 0.000160365 0.000059239 0.000062223 57 1 0.000001921 -0.000009129 0.000006769 58 1 -0.000005186 -0.000009954 -0.000017477 59 17 0.000539824 0.000457867 -0.000032032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102589 RMS 0.000264572 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 = 0.18512 NET REACTION COORDINATE UP TO THIS POINT = 26.11767 # 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 3.544780 -0.465199 0.784159 2 6 0 2.192258 0.428395 0.579105 3 6 0 2.253112 0.898024 -0.807590 4 6 0 2.052970 -0.126518 -1.838574 5 6 0 3.342012 -1.023309 -1.715387 6 6 0 3.526850 -1.550248 -0.304111 7 1 0 1.407188 -0.333898 0.638620 8 1 0 1.182695 -0.752814 -1.629304 9 1 0 1.984750 0.289345 -2.845860 10 1 0 3.218704 -1.841766 -2.428656 11 1 0 4.212565 -0.449789 -2.045779 12 1 0 2.722174 -2.261475 -0.078246 13 6 0 3.443343 -1.138860 2.156177 14 1 0 2.488699 -1.652768 2.291626 15 1 0 4.236591 -1.886460 2.230705 16 1 0 3.584353 -0.436545 2.980121 17 6 0 4.822763 0.373554 0.738282 18 1 0 4.797848 1.189093 1.466336 19 1 0 5.670283 -0.269543 0.993170 20 1 0 5.033019 0.799921 -0.244315 21 6 0 2.916814 2.151527 -1.228953 22 1 0 2.232355 2.733845 -1.853802 23 1 0 3.273190 2.771272 -0.410813 24 1 0 3.757660 1.898574 -1.887584 25 6 0 1.923233 1.484074 1.644972 26 1 0 2.113042 1.064083 2.633628 27 1 0 2.592284 2.342650 1.542792 28 6 0 0.448919 1.937652 1.582766 29 1 0 -0.191878 1.088194 1.831469 30 1 0 0.289815 2.689889 2.362768 31 6 0 -0.627453 1.864659 -0.700615 32 1 0 -0.805643 2.407742 -1.630116 33 6 0 0.089057 2.520046 0.246169 34 6 0 0.502759 3.948649 0.025153 35 1 0 1.525442 4.152609 0.356829 36 1 0 0.403502 4.255274 -1.020002 37 1 0 -0.147438 4.605126 0.618743 38 6 0 -1.378533 0.574214 -0.599834 39 1 0 -1.071436 -0.024465 0.261684 40 7 0 6.555107 -3.341432 -0.214078 41 1 0 6.289686 -4.264557 -0.539464 42 1 0 7.269596 -3.005509 -0.851341 43 1 0 7.008580 -3.473185 0.683640 44 1 0 4.470973 -2.110762 -0.249144 45 1 0 -1.183161 -0.026367 -1.496403 46 6 0 -2.902423 0.841929 -0.505720 47 1 0 -3.106943 1.352319 0.439776 48 1 0 -3.182738 1.538264 -1.306453 49 6 0 -3.751496 -0.402599 -0.617647 50 6 0 -3.843624 -1.001508 -1.992082 51 1 0 -2.864685 -1.328525 -2.359991 52 1 0 -4.514649 -1.857845 -2.043771 53 1 0 -4.213219 -0.252564 -2.700899 54 6 0 -4.391471 -0.869716 0.466709 55 1 0 -4.296795 -0.316387 1.399060 56 6 0 -5.260453 -2.075405 0.542052 57 1 0 -5.022195 -2.675172 1.421171 58 1 0 -5.196755 -2.709588 -0.339354 59 17 0 -7.005086 -1.627610 0.725685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3515653 0.0920192 0.0832931 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2012.3288494656 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000100 -0.000081 -0.000053 Rot= 1.000000 0.000011 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) = -1298.97194571 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 0.96254828D+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 -0.000412911 0.000160771 -0.000245776 2 6 0.000087101 0.000157457 -0.000002833 3 6 -0.000055790 0.000347317 0.000759736 4 6 -0.000689846 0.000176436 -0.000489894 5 6 -0.000565913 0.000319394 0.000248479 6 6 -0.000415472 0.000188667 -0.000208328 7 1 -0.000151691 -0.000107231 0.000010437 8 1 0.000139720 0.000058640 -0.000027892 9 1 0.000002410 -0.000210694 0.000191981 10 1 -0.000079477 -0.000240225 -0.000193336 11 1 0.000293283 0.000127963 -0.000062581 12 1 0.000085744 0.000000243 0.000031038 13 6 0.000035776 0.000705159 0.000172040 14 1 -0.000583922 -0.000208316 0.000040190 15 1 0.000537641 -0.000515616 -0.000045189 16 1 -0.000058114 -0.000113405 -0.000178852 17 6 0.000313069 -0.000513415 0.000254320 18 1 0.000033628 -0.000298982 -0.000202417 19 1 -0.000529522 0.000564386 -0.000112801 20 1 0.000034458 0.000069496 -0.000033680 21 6 -0.000363418 0.000001308 -0.000228564 22 1 0.000150068 -0.000069529 0.000091472 23 1 -0.000055413 -0.000064816 -0.000064571 24 1 -0.000174061 0.000033926 0.000210562 25 6 -0.000263230 -0.000087698 -0.000025721 26 1 0.000021532 -0.000097189 0.000143926 27 1 0.000155844 0.000128560 -0.000012511 28 6 -0.000038836 0.000088143 0.000169306 29 1 0.000013845 -0.000018723 -0.000004110 30 1 0.000003153 -0.000000116 0.000006167 31 6 0.000385776 -0.000321422 -0.000233425 32 1 -0.000015594 0.000061548 -0.000064369 33 6 0.000160551 0.000038909 0.000106334 34 6 -0.000594749 0.000819034 -0.000471741 35 1 -0.000368853 0.000077032 -0.000025034 36 1 0.000103028 -0.000195943 0.001090519 37 1 0.000898465 -0.000784842 -0.000713945 38 6 0.000288582 -0.000145505 0.000031878 39 1 -0.000008045 -0.000093743 0.000146226 40 7 -0.000084123 0.000584821 0.000002984 41 1 -0.000116220 -0.000366063 -0.000091936 42 1 -0.000095583 -0.000026286 0.000134768 43 1 0.000076456 -0.000023500 0.000092230 44 1 0.000108783 -0.000156819 0.000006870 45 1 0.000026213 -0.000095277 -0.000144578 46 6 0.000315557 -0.000138517 -0.000046410 47 1 -0.000021825 -0.000000404 0.000004370 48 1 -0.000020109 0.000020917 -0.000007727 49 6 0.000281784 -0.000125874 -0.000014009 50 6 0.000306842 -0.000221834 0.000002627 51 1 -0.000018333 0.000000874 0.000000626 52 1 0.000003277 0.000024342 -0.000004648 53 1 -0.000002209 -0.000004403 0.000010294 54 6 0.000216182 -0.000023604 -0.000034442 55 1 -0.000007852 0.000010046 0.000018385 56 6 0.000151885 0.000029709 0.000046111 57 1 -0.000003090 0.000007075 -0.000009806 58 1 -0.000001449 0.000009297 0.000008895 59 17 0.000564996 0.000458520 -0.000031646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090519 RMS 0.000267362 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 = 0.18531 NET REACTION COORDINATE UP TO THIS POINT = 26.30298 # 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 3.541155 -0.465065 0.782678 2 6 0 2.190117 0.428441 0.581277 3 6 0 2.247719 0.900497 -0.804753 4 6 0 2.045548 -0.123387 -1.837940 5 6 0 3.334779 -1.020021 -1.717071 6 6 0 3.521627 -1.548832 -0.306834 7 1 0 1.403082 -0.332898 0.640674 8 1 0 1.176562 -0.750289 -1.627188 9 1 0 1.974995 0.291906 -2.844529 10 1 0 3.210312 -1.837963 -2.431410 11 1 0 4.205637 -0.446319 -2.047874 12 1 0 2.717594 -2.260360 -0.080305 13 6 0 3.441611 -1.140843 2.154366 14 1 0 2.483849 -1.652113 2.290367 15 1 0 4.233803 -1.892863 2.224832 16 1 0 3.586018 -0.440100 2.978541 17 6 0 4.819831 0.372268 0.736826 18 1 0 4.796131 1.186565 1.465916 19 1 0 5.666652 -0.268918 0.991172 20 1 0 5.030260 0.800562 -0.245217 21 6 0 2.912159 2.152734 -1.227500 22 1 0 2.233249 2.732303 -1.860599 23 1 0 3.262888 2.775894 -0.409635 24 1 0 3.758468 1.896415 -1.877471 25 6 0 1.922159 1.483059 1.648310 26 1 0 2.108929 1.060089 2.637049 27 1 0 2.594378 2.340427 1.549246 28 6 0 0.448529 1.939338 1.584328 29 1 0 -0.193497 1.091117 1.834097 30 1 0 0.289883 2.693494 2.362502 31 6 0 -0.620343 1.859750 -0.702986 32 1 0 -0.795174 2.400217 -1.635080 33 6 0 0.091521 2.518882 0.245621 34 6 0 0.503115 3.947615 0.023586 35 1 0 1.523900 4.154308 0.358169 36 1 0 0.405293 4.255064 -1.018744 37 1 0 -0.145244 4.600199 0.616032 38 6 0 -1.372732 0.569973 -0.599590 39 1 0 -1.067668 -0.027040 0.264477 40 7 0 6.551639 -3.339019 -0.212131 41 1 0 6.288086 -4.264618 -0.534973 42 1 0 7.265057 -3.002892 -0.849977 43 1 0 7.006204 -3.468020 0.685571 44 1 0 4.465521 -2.110951 -0.253650 45 1 0 -1.177321 -0.033736 -1.494708 46 6 0 -2.896653 0.839548 -0.506974 47 1 0 -3.101376 1.351173 0.437810 48 1 0 -3.175909 1.535129 -1.308718 49 6 0 -3.746500 -0.404551 -0.617962 50 6 0 -3.838599 -1.004724 -1.991873 51 1 0 -2.859909 -1.332876 -2.359449 52 1 0 -4.510297 -1.860536 -2.043000 53 1 0 -4.207621 -0.256103 -2.701322 54 6 0 -4.387542 -0.869891 0.466537 55 1 0 -4.293059 -0.315622 1.398320 56 6 0 -5.257694 -2.074660 0.542749 57 1 0 -5.020191 -2.673861 1.422433 58 1 0 -5.194385 -2.709633 -0.338088 59 17 0 -7.001815 -1.624801 0.725545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3518208 0.0921580 0.0834232 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2013.2132466259 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000132 -0.000125 0.000023 Rot= 1.000000 0.000001 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) = -1298.97202067 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 0.99616699D+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 -0.000231112 -0.000165403 0.000086587 2 6 -0.000287448 -0.000066660 0.000053382 3 6 -0.000708574 0.000014631 -0.000404092 4 6 -0.000219590 0.000208833 0.000585509 5 6 -0.000444371 0.000185263 -0.000136140 6 6 -0.000091616 -0.000108808 -0.000144299 7 1 0.000245213 0.000120020 -0.000005165 8 1 -0.000087333 -0.000060977 0.000015738 9 1 0.000011694 0.000132743 -0.000127633 10 1 0.000018864 -0.000051501 -0.000009647 11 1 0.000032782 -0.000010975 -0.000012464 12 1 -0.000082424 -0.000006921 0.000002845 13 6 -0.000067747 -0.000696798 -0.000200260 14 1 0.000361097 0.000165867 0.000023601 15 1 -0.000438470 0.000424109 0.000000418 16 1 0.000044461 -0.000036010 0.000043698 17 6 -0.000291236 0.000434751 -0.000121198 18 1 -0.000079289 -0.000064878 -0.000118658 19 1 0.000260474 -0.000327110 0.000031623 20 1 -0.000031527 -0.000049891 0.000114790 21 6 -0.000201293 0.000285595 0.000048394 22 1 0.000105685 -0.000131608 0.000074684 23 1 0.000005263 0.000012882 -0.000051403 24 1 -0.000055477 0.000025692 0.000083573 25 6 0.000044827 0.000017589 0.000408529 26 1 -0.000022153 0.000125766 -0.000242797 27 1 -0.000188902 -0.000190604 0.000000010 28 6 0.000008177 0.000084656 0.000063177 29 1 -0.000003403 0.000014043 -0.000009436 30 1 -0.000004271 -0.000004176 -0.000004831 31 6 0.000445374 -0.000218043 -0.000019906 32 1 0.000003066 -0.000074937 0.000166790 33 6 0.000101324 -0.000212222 -0.000204034 34 6 0.000932975 -0.000772688 0.000047005 35 1 0.000022475 -0.000072604 -0.000082596 36 1 -0.000075208 0.000090022 -0.000538444 37 1 -0.000863164 0.000752218 0.000578117 38 6 0.000389441 -0.000373625 0.000004776 39 1 -0.000018453 0.000115973 -0.000165104 40 7 -0.000427095 -0.000276870 0.000123896 41 1 0.000125869 0.000417766 0.000076534 42 1 0.000071221 0.000005795 -0.000124466 43 1 0.000011509 0.000015896 0.000057370 44 1 -0.000118456 0.000157695 -0.000002760 45 1 -0.000043289 0.000128074 0.000155188 46 6 0.000381395 -0.000162645 -0.000094375 47 1 -0.000007198 0.000004545 -0.000000789 48 1 -0.000010199 0.000016645 -0.000013128 49 6 0.000251148 -0.000130036 -0.000020763 50 6 0.000299319 -0.000202317 0.000003760 51 1 -0.000019044 0.000011866 0.000014258 52 1 -0.000002418 0.000007697 0.000004825 53 1 0.000006460 -0.000004244 -0.000004116 54 6 0.000233065 -0.000013682 -0.000050327 55 1 0.000004321 0.000024768 0.000033009 56 6 0.000153246 0.000035524 0.000034457 57 1 -0.000004309 -0.000002240 0.000001753 58 1 -0.000003261 -0.000004575 0.000000162 59 17 0.000557586 0.000456128 -0.000029630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932975 RMS 0.000231516 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 = 0.18454 NET REACTION COORDINATE UP TO THIS POINT = 26.48752 # 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 3.537216 -0.465570 0.781882 2 6 0 2.187683 0.428830 0.582332 3 6 0 2.240437 0.903305 -0.804093 4 6 0 2.038834 -0.120470 -1.836288 5 6 0 3.327627 -1.017689 -1.718580 6 6 0 3.516439 -1.548223 -0.309068 7 1 0 1.401917 -0.332485 0.642682 8 1 0 1.169728 -0.747672 -1.625516 9 1 0 1.966870 0.296097 -2.842756 10 1 0 3.201066 -1.835524 -2.433244 11 1 0 4.198798 -0.444723 -2.050692 12 1 0 2.712134 -2.259675 -0.082476 13 6 0 3.439506 -1.143147 2.152640 14 1 0 2.482625 -1.654004 2.290390 15 1 0 4.230867 -1.894118 2.221448 16 1 0 3.585462 -0.443694 2.977775 17 6 0 4.816714 0.371236 0.735608 18 1 0 4.792934 1.184447 1.464736 19 1 0 5.663398 -0.272571 0.987541 20 1 0 5.025969 0.800172 -0.245994 21 6 0 2.906926 2.155116 -1.226450 22 1 0 2.233655 2.730805 -1.868264 23 1 0 3.251575 2.781880 -0.408773 24 1 0 3.759023 1.895908 -1.867625 25 6 0 1.921075 1.482369 1.650737 26 1 0 2.108197 1.059386 2.638535 27 1 0 2.593048 2.338996 1.551432 28 6 0 0.448278 1.940072 1.586218 29 1 0 -0.195221 1.093213 1.836611 30 1 0 0.289753 2.696074 2.362592 31 6 0 -0.613482 1.855178 -0.703643 32 1 0 -0.786304 2.393811 -1.636520 33 6 0 0.094670 2.517154 0.245820 34 6 0 0.503876 3.946575 0.022910 35 1 0 1.521026 4.158078 0.363827 36 1 0 0.412189 4.248815 -1.022669 37 1 0 -0.157117 4.601865 0.606733 38 6 0 -1.366662 0.566166 -0.599671 39 1 0 -1.062025 -0.030267 0.264221 40 7 0 6.548631 -3.336626 -0.210081 41 1 0 6.284314 -4.261337 -0.532052 42 1 0 7.261727 -3.001559 -0.849219 43 1 0 7.003476 -3.464512 0.687633 44 1 0 4.460365 -2.109423 -0.257397 45 1 0 -1.171662 -0.037452 -1.494197 46 6 0 -2.890431 0.837091 -0.508233 47 1 0 -3.095453 1.349907 0.435836 48 1 0 -3.168556 1.532115 -1.310946 49 6 0 -3.741393 -0.406427 -0.618411 50 6 0 -3.833435 -1.007936 -1.991725 51 1 0 -2.854901 -1.337358 -2.358379 52 1 0 -4.505854 -1.863191 -2.042174 53 1 0 -4.201390 -0.259846 -2.702209 54 6 0 -4.383268 -0.869998 0.466324 55 1 0 -4.288435 -0.314842 1.397681 56 6 0 -5.254717 -2.073833 0.543436 57 1 0 -5.018070 -2.672420 1.423775 58 1 0 -5.191818 -2.709761 -0.336738 59 17 0 -6.998350 -1.621868 0.725362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3520531 0.0923045 0.0835573 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2014.1371258307 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000182 -0.000081 -0.000049 Rot= 1.000000 0.000016 0.000002 -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) = -1298.97209131 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 0.10077245D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063490 0.000078751 -0.000185835 2 6 0.000055029 0.000147140 0.000093744 3 6 -0.000222025 0.000272567 0.000587656 4 6 -0.000553086 0.000036494 -0.000379102 5 6 -0.000363024 0.000018994 -0.000199888 6 6 -0.000397004 0.000179920 -0.000106732 7 1 -0.000311091 -0.000164008 -0.000006835 8 1 0.000064276 0.000018031 -0.000004740 9 1 0.000000634 -0.000084804 0.000067168 10 1 0.000058753 0.000152988 0.000118402 11 1 -0.000140553 -0.000053249 0.000048843 12 1 0.000052427 0.000000204 -0.000006411 13 6 -0.000252664 0.000158807 -0.000069005 14 1 -0.000100803 -0.000061712 -0.000014348 15 1 0.000217834 -0.000245760 -0.000001198 16 1 0.000023916 0.000015333 -0.000021824 17 6 -0.000195794 -0.000560784 -0.000213731 18 1 0.000109366 0.000225850 0.000274209 19 1 -0.000106570 0.000195075 0.000011734 20 1 0.000023086 0.000032598 -0.000101223 21 6 -0.000280565 0.000048169 0.000055699 22 1 0.000016956 0.000067023 -0.000040433 23 1 -0.000046198 -0.000023916 -0.000042479 24 1 -0.000009315 -0.000009835 0.000042465 25 6 -0.000115962 -0.000115981 -0.000071210 26 1 0.000015634 -0.000102811 0.000213993 27 1 0.000144642 0.000168066 -0.000013534 28 6 -0.000091856 0.000092043 0.000093165 29 1 -0.000003390 -0.000019562 0.000004509 30 1 0.000006207 -0.000010037 -0.000015351 31 6 0.000371761 -0.000344849 -0.000045004 32 1 -0.000016301 0.000098047 -0.000189875 33 6 0.000134821 0.000081719 0.000231682 34 6 -0.001365454 0.000756551 0.000183338 35 1 0.000084942 0.000102735 0.000197994 36 1 0.000117883 -0.000004427 0.000130452 37 1 0.001122860 -0.001015264 -0.000706499 38 6 0.000294315 -0.000090538 0.000006171 39 1 0.000011249 -0.000088442 0.000140657 40 7 -0.000095453 0.000507621 0.000119959 41 1 -0.000088339 -0.000309342 -0.000070381 42 1 -0.000051127 -0.000014115 0.000076753 43 1 0.000020495 -0.000022727 0.000003162 44 1 0.000067738 -0.000085249 0.000008757 45 1 0.000025726 -0.000096769 -0.000137676 46 6 0.000314238 -0.000119738 -0.000079775 47 1 -0.000003215 0.000002281 0.000005701 48 1 -0.000003496 -0.000015857 0.000017928 49 6 0.000291747 -0.000099912 -0.000027139 50 6 0.000295976 -0.000196993 0.000037080 51 1 0.000019143 -0.000010309 -0.000006750 52 1 -0.000008439 -0.000002735 0.000000302 53 1 -0.000009187 0.000021416 -0.000018150 54 6 0.000229696 0.000001539 0.000021099 55 1 -0.000013564 -0.000020881 -0.000032021 56 6 0.000157342 0.000054046 0.000052402 57 1 -0.000000945 0.000000877 -0.000000655 58 1 -0.000003544 0.000000690 -0.000003453 59 17 0.000563765 0.000455033 -0.000033764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365454 RMS 0.000236603 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 = 0.18657 NET REACTION COORDINATE UP TO THIS POINT = 26.67409 # 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 3.534289 -0.465680 0.780734 2 6 0 2.184917 0.428824 0.584410 3 6 0 2.233927 0.905540 -0.801701 4 6 0 2.031120 -0.118061 -1.835749 5 6 0 3.320111 -1.014906 -1.720195 6 6 0 3.511478 -1.546976 -0.311540 7 1 0 1.396649 -0.331463 0.644897 8 1 0 1.162554 -0.745555 -1.624184 9 1 0 1.957413 0.299251 -2.841576 10 1 0 3.194535 -1.831543 -2.435410 11 1 0 4.189897 -0.440689 -2.052272 12 1 0 2.707461 -2.258561 -0.084494 13 6 0 3.437682 -1.145474 2.150600 14 1 0 2.480313 -1.655475 2.288480 15 1 0 4.228258 -1.898305 2.217123 16 1 0 3.585848 -0.447416 2.976594 17 6 0 4.814259 0.369729 0.734196 18 1 0 4.794723 1.181579 1.466771 19 1 0 5.660932 -0.274720 0.983029 20 1 0 5.022194 0.801188 -0.246833 21 6 0 2.902503 2.156373 -1.224652 22 1 0 2.235984 2.729539 -1.876332 23 1 0 3.240446 2.787083 -0.407300 24 1 0 3.761103 1.893287 -1.856182 25 6 0 1.919986 1.481912 1.653336 26 1 0 2.105213 1.057673 2.641485 27 1 0 2.593830 2.337685 1.555252 28 6 0 0.447475 1.941870 1.587781 29 1 0 -0.197179 1.096206 1.839344 30 1 0 0.289775 2.699467 2.362573 31 6 0 -0.606866 1.850618 -0.705598 32 1 0 -0.775908 2.386588 -1.641451 33 6 0 0.096100 2.516436 0.245861 34 6 0 0.503445 3.945644 0.021559 35 1 0 1.518952 4.158208 0.371832 36 1 0 0.420870 4.247812 -1.025451 37 1 0 -0.155009 4.596233 0.602711 38 6 0 -1.360651 0.562190 -0.599951 39 1 0 -1.057209 -0.033122 0.265546 40 7 0 6.545480 -3.334091 -0.208252 41 1 0 6.281903 -4.260087 -0.528465 42 1 0 7.258417 -2.999657 -0.847667 43 1 0 7.000405 -3.459976 0.689976 44 1 0 4.455243 -2.108704 -0.261950 45 1 0 -1.165821 -0.043378 -1.493591 46 6 0 -2.884328 0.834662 -0.509465 47 1 0 -3.089142 1.348637 0.434028 48 1 0 -3.161542 1.528973 -1.312986 49 6 0 -3.736190 -0.408307 -0.618730 50 6 0 -3.828059 -1.011137 -1.991462 51 1 0 -2.849697 -1.342164 -2.357214 52 1 0 -4.501421 -1.865695 -2.041390 53 1 0 -4.194718 -0.263357 -2.702974 54 6 0 -4.379060 -0.870105 0.466184 55 1 0 -4.284253 -0.314053 1.396921 56 6 0 -5.251800 -2.072961 0.544169 57 1 0 -5.015961 -2.670993 1.425104 58 1 0 -5.189337 -2.709744 -0.335426 59 17 0 -6.994963 -1.618999 0.725219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3522911 0.0924462 0.0836885 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2014.9798157779 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000056 -0.000121 0.000014 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) = -1298.97215678 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 0.10321508D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438972 -0.000065479 -0.000012478 2 6 -0.000294648 -0.000185327 0.000021597 3 6 -0.000458065 0.000125162 -0.000182356 4 6 -0.000323373 0.000215099 0.000309198 5 6 -0.000476578 0.000304537 0.000060263 6 6 -0.000362767 0.000107552 -0.000164921 7 1 0.000328674 0.000155569 0.000012432 8 1 -0.000003705 -0.000006967 0.000002175 9 1 0.000003984 0.000004983 -0.000006139 10 1 -0.000060256 -0.000180000 -0.000140331 11 1 0.000160335 0.000065156 -0.000042999 12 1 0.000020066 -0.000001831 0.000017580 13 6 0.000031042 -0.000121428 -0.000070518 14 1 -0.000084775 -0.000016520 0.000020788 15 1 -0.000018611 0.000040158 -0.000016371 16 1 -0.000008290 -0.000024116 -0.000025525 17 6 -0.000065980 0.000337205 0.000154977 18 1 -0.000090129 -0.000281679 -0.000306968 19 1 0.000014434 -0.000082864 -0.000032965 20 1 0.000008099 -0.000009001 0.000080212 21 6 -0.000306015 0.000154565 -0.000177207 22 1 0.000164100 -0.000187408 0.000157303 23 1 0.000003544 -0.000023036 -0.000026702 24 1 -0.000166115 0.000059976 0.000149206 25 6 -0.000102297 -0.000035463 0.000259310 26 1 -0.000010035 0.000032283 -0.000063090 27 1 -0.000021717 -0.000026763 0.000011715 28 6 -0.000027758 0.000041702 0.000097394 29 1 0.000004489 0.000011347 -0.000002110 30 1 -0.000012419 0.000035303 0.000033027 31 6 0.000489152 -0.000118261 -0.000155253 32 1 0.000017616 -0.000081109 0.000222897 33 6 0.000067728 -0.000273657 -0.000348373 34 6 0.002296899 -0.000895202 -0.000880402 35 1 -0.000602870 -0.000178907 -0.000428563 36 1 -0.000141817 -0.000135347 0.000701212 37 1 -0.001482505 0.001302543 0.000727462 38 6 0.000324842 -0.000319200 -0.000013821 39 1 -0.000018085 0.000033058 -0.000045453 40 7 -0.000189623 0.000116507 0.000303151 41 1 0.000024130 0.000034437 0.000023544 42 1 0.000031057 0.000006371 -0.000030757 43 1 -0.000076702 -0.000000745 -0.000170129 44 1 0.000044920 -0.000034600 0.000009628 45 1 -0.000015335 0.000041973 0.000057223 46 6 0.000342656 -0.000158560 -0.000060847 47 1 -0.000013974 -0.000000739 -0.000003331 48 1 -0.000013712 0.000022332 -0.000016806 49 6 0.000270422 -0.000109463 -0.000009145 50 6 0.000302203 -0.000206519 0.000018932 51 1 0.000004679 -0.000002837 0.000001089 52 1 -0.000006028 0.000007526 -0.000000706 53 1 -0.000006983 0.000007895 -0.000010506 54 6 0.000221534 -0.000010609 -0.000028255 55 1 -0.000004570 0.000005968 0.000012175 56 6 0.000162715 0.000042148 0.000040907 57 1 -0.000001959 0.000000948 -0.000002174 58 1 -0.000001005 0.000001146 0.000002200 59 17 0.000568357 0.000460188 -0.000032393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296899 RMS 0.000306272 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 = 0.18569 NET REACTION COORDINATE UP TO THIS POINT = 26.85978 # 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 3.530489 -0.465591 0.779592 2 6 0 2.182976 0.428903 0.585754 3 6 0 2.227657 0.907958 -0.800429 4 6 0 2.024406 -0.115562 -1.834265 5 6 0 3.313443 -1.011922 -1.721847 6 6 0 3.506369 -1.545525 -0.313980 7 1 0 1.395980 -0.331292 0.647312 8 1 0 1.156538 -0.743536 -1.621195 9 1 0 1.947573 0.301864 -2.839744 10 1 0 3.186037 -1.828149 -2.438071 11 1 0 4.182951 -0.437290 -2.054812 12 1 0 2.702576 -2.257288 -0.086741 13 6 0 3.435961 -1.147433 2.148740 14 1 0 2.477043 -1.655645 2.287806 15 1 0 4.225530 -1.902130 2.212117 16 1 0 3.587022 -0.450600 2.975306 17 6 0 4.811415 0.369070 0.733078 18 1 0 4.792181 1.179257 1.466017 19 1 0 5.657703 -0.277161 0.979412 20 1 0 5.018731 0.801897 -0.247404 21 6 0 2.897179 2.157973 -1.223928 22 1 0 2.236372 2.726293 -1.884919 23 1 0 3.227795 2.792727 -0.406528 24 1 0 3.762168 1.892289 -1.845418 25 6 0 1.918920 1.480473 1.656650 26 1 0 2.101449 1.053650 2.644437 27 1 0 2.594844 2.335392 1.561820 28 6 0 0.447202 1.942733 1.589419 29 1 0 -0.199109 1.098705 1.842246 30 1 0 0.289754 2.703016 2.361943 31 6 0 -0.599509 1.846160 -0.707106 32 1 0 -0.764996 2.379764 -1.644531 33 6 0 0.099813 2.514538 0.245349 34 6 0 0.505431 3.944497 0.021043 35 1 0 1.515745 4.163314 0.372403 36 1 0 0.422013 4.242831 -1.023622 37 1 0 -0.170070 4.599187 0.593140 38 6 0 -1.355106 0.558516 -0.599596 39 1 0 -1.053210 -0.035278 0.267629 40 7 0 6.542349 -3.331763 -0.206219 41 1 0 6.279460 -4.259103 -0.524029 42 1 0 7.253788 -2.997625 -0.847450 43 1 0 6.998925 -3.455855 0.690886 44 1 0 4.449979 -2.108222 -0.265781 45 1 0 -1.159893 -0.049420 -1.491639 46 6 0 -2.878795 0.832693 -0.510817 47 1 0 -3.083797 1.348042 0.431859 48 1 0 -3.154542 1.526191 -1.315653 49 6 0 -3.731650 -0.409802 -0.619138 50 6 0 -3.822865 -1.014300 -1.991160 51 1 0 -2.844578 -1.347836 -2.354935 52 1 0 -4.497565 -1.867865 -2.040718 53 1 0 -4.186984 -0.266999 -2.704361 54 6 0 -4.375464 -0.869916 0.465937 55 1 0 -4.280504 -0.312953 1.396140 56 6 0 -5.249171 -2.072009 0.544886 57 1 0 -5.013918 -2.669198 1.426532 58 1 0 -5.186823 -2.709740 -0.333993 59 17 0 -6.992008 -1.616543 0.725043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3525381 0.0925808 0.0838142 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2015.8575920484 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000219 -0.000087 -0.000015 Rot= 1.000000 0.000015 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) = -1298.97220894 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 0.10538142D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013118 0.000007979 -0.000039363 2 6 0.000026917 0.000217743 0.000213347 3 6 -0.000545734 0.000110013 0.000098620 4 6 -0.000521236 0.000128035 0.000120285 5 6 -0.000493380 0.000077059 -0.000206985 6 6 -0.000071586 -0.000142983 -0.000145756 7 1 -0.000241930 -0.000138715 -0.000039473 8 1 0.000016305 -0.000041406 -0.000002887 9 1 0.000049078 0.000037239 -0.000058443 10 1 0.000078241 0.000071917 0.000109367 11 1 0.000026730 -0.000053468 0.000008945 12 1 -0.000035607 0.000006880 -0.000006184 13 6 -0.000211233 -0.000400962 -0.000102388 14 1 0.000321119 0.000115439 0.000007322 15 1 -0.000237967 0.000209558 0.000017175 16 1 0.000004180 -0.000067451 -0.000027765 17 6 -0.000153119 -0.000328490 -0.000275917 18 1 0.000028459 0.000148044 0.000159338 19 1 -0.000055306 0.000085166 0.000018246 20 1 0.000000410 -0.000006619 0.000027336 21 6 -0.000213402 0.000231496 0.000090016 22 1 0.000093848 -0.000022640 0.000065679 23 1 -0.000016296 -0.000037425 -0.000144974 24 1 -0.000091323 0.000042169 0.000076247 25 6 0.000023549 -0.000015443 0.000327788 26 1 0.000010781 0.000086212 -0.000204425 27 1 -0.000163382 -0.000172739 -0.000030416 28 6 -0.000014935 0.000164465 0.000140534 29 1 0.000018462 0.000013057 -0.000031082 30 1 0.000019656 -0.000109963 -0.000086001 31 6 0.000351605 -0.000463464 -0.000140746 32 1 -0.000055429 -0.000002574 -0.000001901 33 6 0.000258685 0.000113498 0.000364806 34 6 -0.003421688 0.001103449 0.001733169 35 1 0.000843317 0.000319336 0.000658875 36 1 0.000206158 0.000275658 -0.001643255 37 1 0.002218177 -0.001879836 -0.001050187 38 6 0.000443998 -0.000277963 0.000024557 39 1 -0.000022514 0.000093453 -0.000112510 40 7 -0.000419664 -0.000132968 -0.000078606 41 1 0.000070877 0.000287350 0.000022904 42 1 0.000023252 -0.000013873 -0.000054952 43 1 0.000116072 0.000013630 0.000232475 44 1 -0.000105439 0.000124587 0.000006273 45 1 -0.000062391 0.000118818 0.000091459 46 6 0.000410435 -0.000138421 -0.000141537 47 1 -0.000028023 0.000012187 -0.000002485 48 1 -0.000023886 -0.000013163 0.000033992 49 6 0.000297057 -0.000088794 -0.000012037 50 6 0.000349762 -0.000284798 0.000035628 51 1 -0.000004559 0.000009531 -0.000003090 52 1 -0.000011538 0.000041627 -0.000002299 53 1 -0.000035201 0.000033412 -0.000030260 54 6 0.000246788 0.000038869 -0.000016666 55 1 -0.000020851 0.000000810 0.000002653 56 6 0.000168857 0.000061598 0.000053827 57 1 -0.000005679 -0.000013336 0.000002536 58 1 -0.000011518 -0.000011909 -0.000012153 59 17 0.000585159 0.000459119 -0.000038655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003421688 RMS 0.000440393 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 = 0.18303 NET REACTION COORDINATE UP TO THIS POINT = 27.04281 # 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 3.527912 -0.466223 0.778741 2 6 0 2.181297 0.428875 0.587278 3 6 0 2.221650 0.910326 -0.799007 4 6 0 2.018305 -0.113101 -1.832802 5 6 0 3.307113 -1.009917 -1.723453 6 6 0 3.502608 -1.545225 -0.316272 7 1 0 1.393136 -0.331012 0.648777 8 1 0 1.150339 -0.741085 -1.618935 9 1 0 1.938972 0.305845 -2.837791 10 1 0 3.177100 -1.825729 -2.439883 11 1 0 4.176373 -0.435776 -2.058486 12 1 0 2.697457 -2.255945 -0.089263 13 6 0 3.434404 -1.150138 2.146836 14 1 0 2.476656 -1.658638 2.286464 15 1 0 4.223067 -1.904125 2.209080 16 1 0 3.586200 -0.454890 2.974286 17 6 0 4.809130 0.367540 0.731749 18 1 0 4.790539 1.176612 1.465785 19 1 0 5.655030 -0.279332 0.975963 20 1 0 5.014998 0.801916 -0.248077 21 6 0 2.892534 2.160041 -1.222610 22 1 0 2.238145 2.722600 -1.894980 23 1 0 3.213445 2.800551 -0.405898 24 1 0 3.765179 1.892118 -1.832759 25 6 0 1.918062 1.479355 1.659158 26 1 0 2.099212 1.051172 2.646121 27 1 0 2.594993 2.332890 1.565751 28 6 0 0.447174 1.944538 1.591111 29 1 0 -0.201130 1.102452 1.845235 30 1 0 0.291167 2.706225 2.362058 31 6 0 -0.593386 1.841650 -0.707747 32 1 0 -0.755491 2.372467 -1.647204 33 6 0 0.101318 2.514083 0.245949 34 6 0 0.501601 3.944835 0.019013 35 1 0 1.510532 4.167837 0.387685 36 1 0 0.436583 4.237874 -1.034970 37 1 0 -0.169721 4.593521 0.584916 38 6 0 -1.349383 0.554972 -0.599262 39 1 0 -1.047857 -0.037771 0.268358 40 7 0 6.539912 -3.330039 -0.204693 41 1 0 6.274752 -4.256646 -0.519584 42 1 0 7.249148 -2.997062 -0.848930 43 1 0 6.998317 -3.450781 0.692543 44 1 0 4.445518 -2.107536 -0.269784 45 1 0 -1.153923 -0.053709 -1.490198 46 6 0 -2.872972 0.830840 -0.512253 47 1 0 -3.078234 1.348269 0.429184 48 1 0 -3.146420 1.523118 -1.318951 49 6 0 -3.727220 -0.410858 -0.619546 50 6 0 -3.817372 -1.017330 -1.990775 51 1 0 -2.839248 -1.355382 -2.350983 52 1 0 -4.494655 -1.868831 -2.040390 53 1 0 -4.176530 -0.270357 -2.706617 54 6 0 -4.372049 -0.869227 0.465677 55 1 0 -4.276662 -0.311307 1.395292 56 6 0 -5.246603 -2.070695 0.545681 57 1 0 -5.011809 -2.666719 1.428233 58 1 0 -5.184045 -2.709623 -0.332280 59 17 0 -6.989315 -1.614273 0.724841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3526830 0.0927068 0.0839268 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2016.5954070608 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000040 -0.000104 -0.000030 Rot= 1.000000 0.000013 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) = -1298.97225470 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 0.10651988D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230162 -0.000085094 -0.000214643 2 6 -0.000337509 -0.000069814 0.000074380 3 6 -0.000245500 0.000252822 0.000426664 4 6 -0.000721930 0.000134504 -0.000206144 5 6 -0.000495129 0.000074422 -0.000315524 6 6 -0.000848752 0.000326573 -0.000202741 7 1 0.000042503 0.000076072 -0.000013152 8 1 0.000162108 -0.000002969 -0.000039619 9 1 0.000113887 -0.000145530 0.000064339 10 1 0.000154180 0.000115426 0.000159191 11 1 -0.000065744 -0.000094982 0.000079221 12 1 0.000210135 -0.000003848 0.000016666 13 6 -0.000227934 0.000177677 -0.000150958 14 1 -0.000209256 -0.000065210 -0.000003349 15 1 0.000376273 -0.000323670 -0.000006655 16 1 0.000003699 0.000103040 0.000088288 17 6 -0.000381575 -0.000201787 -0.000169240 18 1 0.000107558 0.000202001 0.000217361 19 1 0.000162912 -0.000029991 0.000070855 20 1 0.000058977 0.000021424 -0.000099785 21 6 -0.000433555 0.000195882 -0.000103667 22 1 0.000195124 -0.000050177 0.000160640 23 1 0.000001965 -0.000069464 -0.000132587 24 1 -0.000170203 0.000030288 0.000153104 25 6 -0.000167533 -0.000120254 0.000085780 26 1 0.000007469 0.000000875 0.000082979 27 1 0.000091018 0.000128695 -0.000061898 28 6 -0.000093181 0.000093409 0.000148178 29 1 0.000033800 -0.000014450 -0.000037122 30 1 -0.000001102 0.000047105 0.000076933 31 6 0.000613667 -0.000262760 -0.000060249 32 1 -0.000119804 0.000097630 -0.000031735 33 6 -0.000053648 -0.000137109 -0.000212373 34 6 0.004307645 -0.000970830 -0.002517747 35 1 -0.001674426 -0.000544442 -0.001043383 36 1 -0.000150109 -0.000329803 0.002778441 37 1 -0.002256259 0.001768580 0.000841186 38 6 0.000394954 -0.000303555 0.000073097 39 1 -0.000068290 -0.000039947 0.000114561 40 7 -0.000101445 0.000747000 0.000529027 41 1 -0.000045475 -0.000492914 -0.000117058 42 1 0.000042133 -0.000061375 0.000016710 43 1 -0.000096546 -0.000045352 -0.000312584 44 1 0.000264585 -0.000198460 0.000048729 45 1 -0.000068372 -0.000044730 -0.000132645 46 6 0.000433703 -0.000152910 -0.000185762 47 1 -0.000051920 0.000010914 0.000013296 48 1 -0.000084176 -0.000011729 0.000083312 49 6 0.000327299 -0.000103650 -0.000032925 50 6 0.000469152 -0.000404503 0.000084490 51 1 -0.000016710 0.000028871 -0.000017257 52 1 -0.000054737 0.000065232 -0.000003237 53 1 -0.000087405 0.000086708 -0.000053618 54 6 0.000268870 0.000093563 -0.000016354 55 1 -0.000059100 -0.000013638 -0.000001113 56 6 0.000191290 0.000103647 0.000097768 57 1 -0.000013096 -0.000030968 -0.000001893 58 1 -0.000031376 -0.000016007 -0.000032391 59 17 0.000627051 0.000459568 -0.000055786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004307645 RMS 0.000554183 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 = 0.17885 NET REACTION COORDINATE UP TO THIS POINT = 27.22166 # 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 3.525332 -0.466234 0.777651 2 6 0 2.178344 0.429037 0.588841 3 6 0 2.216314 0.912279 -0.796765 4 6 0 2.011822 -0.110944 -1.832462 5 6 0 3.300691 -1.007558 -1.725223 6 6 0 3.497845 -1.543650 -0.318602 7 1 0 1.388814 -0.329931 0.650993 8 1 0 1.144628 -0.739333 -1.617677 9 1 0 1.930472 0.308459 -2.836822 10 1 0 3.171535 -1.822648 -2.441507 11 1 0 4.168903 -0.432687 -2.060493 12 1 0 2.694251 -2.255385 -0.091085 13 6 0 3.433221 -1.152225 2.145055 14 1 0 2.474861 -1.660544 2.284290 15 1 0 4.222395 -1.908174 2.204122 16 1 0 3.586438 -0.458725 2.973947 17 6 0 4.807001 0.366630 0.730734 18 1 0 4.794031 1.173246 1.469723 19 1 0 5.653380 -0.282567 0.969698 20 1 0 5.010823 0.804443 -0.248439 21 6 0 2.887960 2.161699 -1.220932 22 1 0 2.240998 2.719001 -1.905414 23 1 0 3.198622 2.808250 -0.404950 24 1 0 3.769143 1.891244 -1.818495 25 6 0 1.916736 1.479187 1.661096 26 1 0 2.097037 1.050921 2.648128 27 1 0 2.594881 2.331726 1.567834 28 6 0 0.446291 1.946153 1.592898 29 1 0 -0.203268 1.105697 1.848975 30 1 0 0.292015 2.710475 2.361884 31 6 0 -0.587457 1.837891 -0.709303 32 1 0 -0.745110 2.365340 -1.652082 33 6 0 0.103258 2.512989 0.245812 34 6 0 0.506810 3.942447 0.018339 35 1 0 1.508244 4.166617 0.390116 36 1 0 0.443884 4.235948 -1.028707 37 1 0 -0.183495 4.595120 0.573884 38 6 0 -1.344678 0.551658 -0.598896 39 1 0 -1.044574 -0.039745 0.270569 40 7 0 6.536986 -3.327345 -0.203126 41 1 0 6.271756 -4.257213 -0.511819 42 1 0 7.243780 -2.997770 -0.851930 43 1 0 6.998920 -3.443148 0.692837 44 1 0 4.441286 -2.106852 -0.274299 45 1 0 -1.149169 -0.059199 -1.488743 46 6 0 -2.868119 0.829043 -0.513618 47 1 0 -3.073379 1.348221 0.426842 48 1 0 -3.140213 1.520107 -1.321530 49 6 0 -3.723296 -0.412071 -0.619906 50 6 0 -3.812117 -1.020737 -1.990280 51 1 0 -2.834860 -1.367196 -2.345012 52 1 0 -4.495652 -1.867293 -2.041043 53 1 0 -4.162203 -0.272702 -2.709440 54 6 0 -4.369268 -0.868541 0.465455 55 1 0 -4.274286 -0.309430 1.394313 56 6 0 -5.244359 -2.069591 0.546467 57 1 0 -5.009854 -2.664697 1.429747 58 1 0 -5.181676 -2.709470 -0.330834 59 17 0 -6.987016 -1.612613 0.724656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3529217 0.0928221 0.0840351 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2017.3214234604 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000104 -0.000079 -0.000012 Rot= 1.000000 0.000015 0.000004 -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) = -1298.97232309 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 0.10932977D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554731 0.000028028 0.000090256 2 6 -0.000221827 -0.000225806 0.000249087 3 6 -0.000721732 0.000158936 -0.000480843 4 6 -0.000377644 0.000293680 0.000446121 5 6 -0.000665824 0.000439089 0.000019912 6 6 0.000040676 -0.000077710 -0.000290005 7 1 0.000338223 0.000131308 -0.000058702 8 1 0.000039359 -0.000045015 -0.000011377 9 1 0.000124804 -0.000009492 -0.000034102 10 1 0.000016703 -0.000240235 -0.000149929 11 1 0.000181945 0.000013679 0.000029017 12 1 -0.000067609 -0.000045082 0.000065843 13 6 0.000206276 -0.000595147 -0.000202466 14 1 0.000042253 0.000031764 0.000033916 15 1 -0.000354574 0.000384594 0.000034548 16 1 0.000005406 0.000027212 -0.000033770 17 6 0.000165075 0.000264291 0.000193051 18 1 -0.000135902 -0.000434376 -0.000498556 19 1 -0.000149076 0.000099005 -0.000062225 20 1 0.000040068 -0.000016760 0.000222220 21 6 -0.000373578 0.000302093 -0.000351151 22 1 0.000336343 -0.000296743 0.000372420 23 1 0.000084156 -0.000159536 -0.000176286 24 1 -0.000396889 0.000109680 0.000288285 25 6 -0.000187043 -0.000126723 0.000211385 26 1 0.000048514 -0.000049014 0.000110213 27 1 0.000093216 0.000155204 -0.000042863 28 6 -0.000087790 0.000225368 0.000126099 29 1 0.000024034 -0.000024950 -0.000039282 30 1 -0.000041940 -0.000086546 -0.000052567 31 6 0.000596190 -0.000347701 -0.000326842 32 1 -0.000077687 -0.000024106 0.000352705 33 6 0.000349278 -0.000262810 -0.000165099 34 6 -0.003348351 0.000924599 0.002076379 35 1 0.000970998 0.000515063 0.000707973 36 1 0.000081161 0.000167331 -0.001856516 37 1 0.002118116 -0.001486685 -0.000905059 38 6 0.000480589 -0.000337467 0.000045540 39 1 -0.000100831 0.000099094 -0.000083167 40 7 -0.000342293 -0.000146149 0.000136321 41 1 0.000173099 0.000378053 0.000119542 42 1 0.000001213 -0.000081411 0.000052785 43 1 -0.000031004 -0.000006595 -0.000196050 44 1 -0.000123975 0.000125578 0.000076680 45 1 -0.000082105 0.000112144 0.000064150 46 6 0.000479048 -0.000193621 -0.000115416 47 1 -0.000095001 -0.000004278 0.000023227 48 1 -0.000116784 0.000080922 -0.000001457 49 6 0.000294833 -0.000120300 0.000011647 50 6 0.000497383 -0.000480610 0.000106158 51 1 -0.000046544 0.000033243 -0.000044303 52 1 -0.000019434 0.000121769 0.000008694 53 1 -0.000097897 0.000082084 -0.000057843 54 6 0.000246353 0.000088756 -0.000074459 55 1 -0.000057218 0.000009990 0.000040674 56 6 0.000203281 0.000094945 0.000079234 57 1 -0.000022969 -0.000032255 -0.000019184 58 1 -0.000028922 -0.000008629 -0.000011373 59 17 0.000648581 0.000468244 -0.000053190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348351 RMS 0.000462753 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 = 0.17574 NET REACTION COORDINATE UP TO THIS POINT = 27.39740 # 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 3.521604 -0.466192 0.776870 2 6 0 2.177217 0.428704 0.590118 3 6 0 2.209531 0.914376 -0.796695 4 6 0 2.005971 -0.108665 -1.831410 5 6 0 3.294924 -1.004765 -1.726070 6 6 0 3.493942 -1.543145 -0.320580 7 1 0 1.389165 -0.330127 0.652848 8 1 0 1.139401 -0.738101 -1.616965 9 1 0 1.924411 0.310737 -2.835927 10 1 0 3.165064 -1.819186 -2.443760 11 1 0 4.163149 -0.429450 -2.060847 12 1 0 2.690281 -2.255006 -0.092656 13 6 0 3.430958 -1.154321 2.143164 14 1 0 2.471600 -1.661027 2.283246 15 1 0 4.218039 -1.910783 2.200654 16 1 0 3.586642 -0.461816 2.972796 17 6 0 4.804940 0.365489 0.730021 18 1 0 4.790621 1.170343 1.468364 19 1 0 5.650574 -0.284893 0.966844 20 1 0 5.008447 0.805224 -0.248031 21 6 0 2.881868 2.163349 -1.220606 22 1 0 2.240386 2.716118 -1.911409 23 1 0 3.186767 2.813139 -0.405535 24 1 0 3.767179 1.891353 -1.809025 25 6 0 1.916665 1.478013 1.663922 26 1 0 2.095368 1.047901 2.650951 27 1 0 2.596359 2.330193 1.572358 28 6 0 0.446745 1.946618 1.593971 29 1 0 -0.203607 1.106778 1.849616 30 1 0 0.291133 2.711787 2.361701 31 6 0 -0.580879 1.833508 -0.710513 32 1 0 -0.739394 2.360963 -1.651194 33 6 0 0.106522 2.511304 0.245384 34 6 0 0.503142 3.942943 0.018345 35 1 0 1.502807 4.174310 0.401779 36 1 0 0.452120 4.231059 -1.035212 37 1 0 -0.185608 4.591885 0.567664 38 6 0 -1.339605 0.548384 -0.599029 39 1 0 -1.041436 -0.042171 0.271567 40 7 0 6.534689 -3.325802 -0.201268 41 1 0 6.267831 -4.257106 -0.503363 42 1 0 7.237329 -2.999485 -0.856244 43 1 0 7.002508 -3.437216 0.691539 44 1 0 4.437058 -2.105773 -0.276682 45 1 0 -1.145172 -0.064000 -1.487926 46 6 0 -2.862899 0.827520 -0.514683 47 1 0 -3.068707 1.347273 0.425303 48 1 0 -3.134893 1.518089 -1.322982 49 6 0 -3.718480 -0.413269 -0.620156 50 6 0 -3.806538 -1.024300 -1.989659 51 1 0 -2.831601 -1.383306 -2.338944 52 1 0 -4.500276 -1.862644 -2.041968 53 1 0 -4.144702 -0.273841 -2.712177 54 6 0 -4.366086 -0.867582 0.465149 55 1 0 -4.273018 -0.306952 1.393116 56 6 0 -5.241553 -2.068291 0.546957 57 1 0 -5.007462 -2.663068 1.430611 58 1 0 -5.179060 -2.708898 -0.329870 59 17 0 -6.983914 -1.610047 0.724474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3530976 0.0929522 0.0841524 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2018.1417975649 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000140 -0.000107 0.000013 Rot= 1.000000 0.000005 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) = -1298.97240113 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 0.11011341D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147575 -0.000125906 -0.000243166 2 6 0.000069502 0.000409705 -0.000091038 3 6 -0.000444623 0.000272785 0.000800543 4 6 -0.000570729 -0.000014918 -0.000230858 5 6 -0.000487179 0.000047084 -0.000152596 6 6 -0.000502335 0.000268305 -0.000040867 7 1 -0.000379696 -0.000225524 0.000010217 8 1 0.000050486 -0.000021886 -0.000002953 9 1 0.000033439 -0.000057030 0.000040591 10 1 0.000096246 0.000013591 0.000040175 11 1 0.000097061 -0.000002831 -0.000016429 12 1 0.000022026 -0.000005736 -0.000012504 13 6 -0.000402295 0.000021759 0.000039734 14 1 0.000158967 0.000086614 0.000040590 15 1 0.000211593 -0.000166987 0.000016645 16 1 -0.000064888 -0.000085307 -0.000123024 17 6 -0.000469291 -0.000469628 -0.000402111 18 1 0.000108949 0.000315099 0.000353426 19 1 0.000009656 0.000074393 0.000095113 20 1 0.000021017 -0.000031284 -0.000033633 21 6 -0.000476331 0.000050380 0.000307519 22 1 -0.000152618 0.000243242 -0.000234840 23 1 0.000068735 -0.000020071 0.000066448 24 1 0.000262861 -0.000109630 -0.000198741 25 6 -0.000041182 -0.000054377 0.000219679 26 1 -0.000004408 0.000091380 -0.000179300 27 1 -0.000112564 -0.000118331 -0.000038633 28 6 -0.000004225 0.000131150 0.000072328 29 1 -0.000018876 -0.000078868 -0.000007547 30 1 0.000017617 -0.000031318 -0.000040950 31 6 0.000498795 -0.000676461 0.000541032 32 1 -0.000133310 0.000378550 -0.000732910 33 6 0.000024333 0.000048521 0.000346259 34 6 0.002129364 -0.000451850 -0.001188950 35 1 -0.000882319 -0.000360053 -0.000545146 36 1 -0.000079522 -0.000052968 0.001110636 37 1 -0.001078266 0.000665366 0.000400938 38 6 0.000460118 -0.000380164 0.000075465 39 1 -0.000018768 0.000057366 -0.000088628 40 7 -0.000425255 0.000054181 -0.000237044 41 1 0.000091435 0.000192070 0.000016065 42 1 -0.000035072 -0.000081034 0.000036356 43 1 0.000173847 -0.000022743 0.000293628 44 1 0.000136524 -0.000037928 -0.000006583 45 1 -0.000032797 0.000091741 0.000022921 46 6 0.000441346 -0.000154927 -0.000080046 47 1 -0.000031573 0.000019111 0.000054555 48 1 -0.000054176 0.000092599 -0.000050909 49 6 0.000224972 -0.000189474 0.000003227 50 6 0.000436153 -0.000479519 0.000023210 51 1 -0.000157253 0.000089084 0.000018297 52 1 0.000098082 0.000165414 0.000027232 53 1 -0.000026013 0.000011175 -0.000028771 54 6 0.000208231 0.000027070 -0.000146558 55 1 0.000018636 0.000065212 0.000115015 56 6 0.000157965 0.000060467 0.000025845 57 1 -0.000019423 0.000003049 -0.000018848 58 1 -0.000018374 0.000007413 0.000001913 59 17 0.000647830 0.000452878 -0.000042018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129364 RMS 0.000326325 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 = 0.17680 NET REACTION COORDINATE UP TO THIS POINT = 27.57420 # 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 3.518781 -0.466884 0.775910 2 6 0 2.173794 0.429369 0.591744 3 6 0 2.202864 0.916463 -0.794392 4 6 0 1.999144 -0.106884 -1.830741 5 6 0 3.288451 -1.002347 -1.727694 6 6 0 3.489015 -1.542008 -0.322788 7 1 0 1.383325 -0.328696 0.655010 8 1 0 1.133652 -0.737464 -1.615872 9 1 0 1.916057 0.313238 -2.834729 10 1 0 3.159558 -1.816393 -2.445652 11 1 0 4.156901 -0.426821 -2.062390 12 1 0 2.686110 -2.254605 -0.094683 13 6 0 3.429309 -1.156296 2.141802 14 1 0 2.470715 -1.662977 2.282901 15 1 0 4.216605 -1.913433 2.196922 16 1 0 3.585643 -0.465077 2.971317 17 6 0 4.801312 0.364350 0.728947 18 1 0 4.789689 1.168258 1.469964 19 1 0 5.646781 -0.285944 0.964915 20 1 0 5.004915 0.805811 -0.248291 21 6 0 2.877455 2.164320 -1.219636 22 1 0 2.243798 2.714866 -1.921031 23 1 0 3.176107 2.818204 -0.405440 24 1 0 3.769536 1.887488 -1.797431 25 6 0 1.914928 1.478514 1.665521 26 1 0 2.095363 1.049862 2.651993 27 1 0 2.593765 2.330197 1.571700 28 6 0 0.445144 1.947159 1.596173 29 1 0 -0.205343 1.107173 1.850791 30 1 0 0.289268 2.712133 2.363406 31 6 0 -0.574381 1.829348 -0.711337 32 1 0 -0.726900 2.353617 -1.658084 33 6 0 0.107645 2.510545 0.246941 34 6 0 0.505017 3.941456 0.017209 35 1 0 1.499283 4.174515 0.403749 36 1 0 0.457829 4.227513 -1.034826 37 1 0 -0.193124 4.591377 0.559010 38 6 0 -1.333781 0.544917 -0.599923 39 1 0 -1.035348 -0.046467 0.269034 40 7 0 6.531781 -3.323384 -0.200286 41 1 0 6.264123 -4.255968 -0.496269 42 1 0 7.232204 -3.001349 -0.859772 43 1 0 7.003168 -3.428805 0.692390 44 1 0 4.432896 -2.104172 -0.281289 45 1 0 -1.141153 -0.065451 -1.489713 46 6 0 -2.856751 0.825423 -0.515067 47 1 0 -3.061814 1.344962 0.425286 48 1 0 -3.128588 1.516924 -1.322832 49 6 0 -3.713504 -0.414771 -0.620418 50 6 0 -3.800945 -1.027746 -1.989169 51 1 0 -2.828149 -1.396964 -2.333519 52 1 0 -4.502859 -1.858924 -2.042434 53 1 0 -4.128727 -0.275498 -2.714930 54 6 0 -4.362406 -0.867024 0.464879 55 1 0 -4.269436 -0.305278 1.392575 56 6 0 -5.238642 -2.067168 0.547125 57 1 0 -5.004840 -2.661871 1.430887 58 1 0 -5.176555 -2.708082 -0.329516 59 17 0 -6.980420 -1.607474 0.724373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3533322 0.0930943 0.0842840 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2019.0112654562 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000095 -0.000100 -0.000090 Rot= 1.000000 0.000021 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) = -1298.97246801 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 0.11140092D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000756454 0.000100074 -0.000074972 2 6 -0.000246290 -0.000341681 0.000018812 3 6 -0.000658195 0.000219121 -0.000179777 4 6 -0.000230432 0.000148702 0.000222091 5 6 -0.000369710 0.000268574 -0.000022081 6 6 -0.000108663 0.000025810 -0.000181016 7 1 0.000342106 0.000141531 -0.000000287 8 1 -0.000032667 -0.000006969 0.000006090 9 1 -0.000012582 0.000008712 0.000019069 10 1 -0.000008592 -0.000085530 -0.000054862 11 1 -0.000074547 -0.000011903 0.000021615 12 1 0.000009488 0.000004076 0.000008338 13 6 0.000021079 -0.000417340 -0.000475729 14 1 -0.000175229 -0.000069974 -0.000001267 15 1 0.000001944 0.000080071 0.000085445 16 1 0.000086882 0.000252608 0.000271742 17 6 -0.000090583 0.000334177 0.000160835 18 1 -0.000085798 -0.000111790 -0.000176886 19 1 0.000216142 -0.000174569 0.000012197 20 1 -0.000004506 -0.000054172 -0.000001367 21 6 -0.000323957 0.000193890 -0.000284088 22 1 0.000200657 -0.000268463 0.000287753 23 1 0.000078701 -0.000034445 0.000012030 24 1 -0.000243091 0.000105040 0.000094779 25 6 -0.000165065 -0.000139244 -0.000063170 26 1 0.000019046 -0.000136415 0.000311423 27 1 0.000198899 0.000259581 -0.000002999 28 6 -0.000084428 -0.000039591 0.000009501 29 1 -0.000043586 -0.000071818 0.000063030 30 1 -0.000029394 0.000164577 0.000126172 31 6 0.000623149 0.000235174 -0.000902672 32 1 0.000060365 -0.000346384 0.001045971 33 6 0.000041996 -0.000087709 -0.000533704 34 6 -0.001305985 -0.000141183 0.000084983 35 1 0.000893344 0.000269443 0.000478014 36 1 -0.000031412 0.000019444 -0.000394045 37 1 0.000385042 -0.000265973 -0.000092578 38 6 0.000174417 0.000090672 -0.000191051 39 1 0.000040351 -0.000210051 0.000336159 40 7 0.000050418 0.000375828 0.000408054 41 1 -0.000009641 -0.000184699 0.000053197 42 1 -0.000023141 -0.000011171 0.000072892 43 1 -0.000210572 -0.000039321 -0.000429298 44 1 -0.000075046 -0.000006330 0.000059164 45 1 0.000093110 -0.000215604 -0.000261741 46 6 0.000296646 -0.000107503 0.000014910 47 1 -0.000037258 -0.000005761 0.000024094 48 1 -0.000005434 -0.000007820 -0.000003661 49 6 0.000326370 -0.000043012 -0.000022822 50 6 0.000402477 -0.000186320 -0.000025663 51 1 -0.000108492 0.000049262 0.000025530 52 1 0.000048655 0.000031127 -0.000013524 53 1 0.000012875 -0.000086985 0.000071477 54 6 0.000216251 0.000054915 0.000056619 55 1 -0.000020233 -0.000069028 -0.000076830 56 6 0.000170711 0.000084499 0.000021245 57 1 -0.000019035 -0.000000990 -0.000003055 58 1 -0.000004038 0.000007497 0.000009328 59 17 0.000582935 0.000455344 -0.000023415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305985 RMS 0.000255491 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 = 0.18253 NET REACTION COORDINATE UP TO THIS POINT = 27.75673 # 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 3.514030 -0.466101 0.775209 2 6 0 2.171772 0.428917 0.592896 3 6 0 2.195364 0.918676 -0.793879 4 6 0 1.992290 -0.105177 -1.829636 5 6 0 3.282023 -0.999594 -1.728509 6 6 0 3.484586 -1.540696 -0.324542 7 1 0 1.382194 -0.328704 0.656995 8 1 0 1.127453 -0.736559 -1.613992 9 1 0 1.907368 0.314747 -2.833480 10 1 0 3.153398 -1.813101 -2.447316 11 1 0 4.149211 -0.422826 -2.063279 12 1 0 2.681837 -2.253587 -0.096388 13 6 0 3.426724 -1.158146 2.140127 14 1 0 2.466403 -1.662338 2.282953 15 1 0 4.212125 -1.917257 2.192714 16 1 0 3.587252 -0.467979 2.971480 17 6 0 4.798451 0.363866 0.728698 18 1 0 4.787098 1.167102 1.469671 19 1 0 5.643564 -0.288468 0.962839 20 1 0 5.001778 0.805406 -0.248397 21 6 0 2.871775 2.165675 -1.219045 22 1 0 2.243783 2.712840 -1.926125 23 1 0 3.166046 2.822115 -0.405495 24 1 0 3.767268 1.886236 -1.788570 25 6 0 1.914408 1.477205 1.668086 26 1 0 2.092889 1.046712 2.655101 27 1 0 2.595012 2.328784 1.576037 28 6 0 0.445159 1.947402 1.596708 29 1 0 -0.206501 1.108434 1.853039 30 1 0 0.288587 2.715680 2.361583 31 6 0 -0.567256 1.825140 -0.714061 32 1 0 -0.723431 2.351422 -1.654490 33 6 0 0.111178 2.508235 0.245125 34 6 0 0.504052 3.940185 0.017893 35 1 0 1.495763 4.180768 0.418601 36 1 0 0.465720 4.225557 -1.034503 37 1 0 -0.202898 4.585556 0.553610 38 6 0 -1.328074 0.541477 -0.601405 39 1 0 -1.031126 -0.049103 0.269903 40 7 0 6.529102 -3.321140 -0.198885 41 1 0 6.260962 -4.256034 -0.489121 42 1 0 7.227204 -3.002236 -0.862278 43 1 0 7.003850 -3.423873 0.691278 44 1 0 4.428064 -2.102988 -0.283392 45 1 0 -1.136019 -0.071843 -1.490482 46 6 0 -2.850892 0.823751 -0.515700 47 1 0 -3.055111 1.343310 0.424880 48 1 0 -3.122912 1.515239 -1.323331 49 6 0 -3.708287 -0.416017 -0.620405 50 6 0 -3.794868 -1.030729 -1.988418 51 1 0 -2.822971 -1.403780 -2.330308 52 1 0 -4.499232 -1.859303 -2.041441 53 1 0 -4.118704 -0.279037 -2.716377 54 6 0 -4.358452 -0.866635 0.464807 55 1 0 -4.266152 -0.304119 1.391957 56 6 0 -5.235696 -2.066063 0.547514 57 1 0 -5.002569 -2.660593 1.431596 58 1 0 -5.174046 -2.707501 -0.328767 59 17 0 -6.977017 -1.604662 0.724376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3536033 0.0932407 0.0844200 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2019.9738594112 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000179 -0.000107 0.000120 Rot= 1.000000 -0.000010 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) = -1298.97252792 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 0.11285205D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173605 -0.000182089 -0.000109201 2 6 -0.000019660 0.000273978 0.000000319 3 6 -0.000462087 0.000196448 0.000446729 4 6 -0.000466600 0.000000512 0.000010377 5 6 -0.000432680 0.000116550 -0.000078569 6 6 -0.000394740 0.000119179 0.000000601 7 1 -0.000224668 -0.000151854 0.000038238 8 1 0.000024208 0.000008922 -0.000000586 9 1 -0.000022993 0.000022066 -0.000044877 10 1 -0.000010817 -0.000018949 -0.000016094 11 1 0.000130724 0.000056060 -0.000053656 12 1 0.000010297 0.000014871 -0.000006644 13 6 -0.000266936 0.000088191 0.000250184 14 1 0.000164541 0.000057063 -0.000012797 15 1 0.000020114 0.000031374 0.000018744 16 1 -0.000090140 -0.000271228 -0.000374269 17 6 -0.000257494 -0.000311972 -0.000076736 18 1 0.000046718 0.000085104 0.000076527 19 1 -0.000085790 0.000113044 0.000047809 20 1 0.000021843 0.000035167 -0.000087487 21 6 -0.000364327 -0.000072169 0.000304380 22 1 -0.000194996 0.000175974 -0.000221321 23 1 0.000032888 0.000020481 0.000104640 24 1 0.000243921 -0.000028933 -0.000235817 25 6 0.000006979 0.000012816 0.000302498 26 1 -0.000032531 0.000107420 -0.000246903 27 1 -0.000133203 -0.000202169 0.000016785 28 6 -0.000116518 0.000199617 0.000187800 29 1 0.000046742 0.000115801 -0.000065011 30 1 0.000068829 -0.000233881 -0.000201520 31 6 0.000285529 -0.000920097 0.001095174 32 1 -0.000059829 0.000556656 -0.001532859 33 6 0.000311601 -0.000202015 0.000649330 34 6 0.001040368 0.000559270 0.001250222 35 1 -0.001574776 -0.000491447 -0.000807550 36 1 0.000099460 0.000178150 -0.000416032 37 1 0.000285891 -0.000157795 -0.000202469 38 6 0.000430154 -0.000543510 0.000059127 39 1 0.000005129 0.000127772 -0.000279945 40 7 -0.000417493 -0.000220258 -0.000270913 41 1 0.000049890 0.000316269 0.000006470 42 1 -0.000016028 -0.000012901 -0.000001245 43 1 0.000192379 0.000053549 0.000370605 44 1 0.000067705 -0.000006832 -0.000018669 45 1 -0.000050209 0.000218197 0.000226273 46 6 0.000372297 -0.000138571 -0.000056483 47 1 0.000001137 -0.000003093 -0.000011811 48 1 -0.000015035 0.000020317 -0.000039777 49 6 0.000306680 -0.000023748 -0.000039037 50 6 0.000423665 -0.000008268 0.000029619 51 1 0.000053935 -0.000020737 -0.000003110 52 1 -0.000122624 -0.000188763 -0.000039721 53 1 -0.000014739 -0.000007193 0.000071574 54 6 0.000182233 -0.000003385 0.000001030 55 1 0.000006636 -0.000017857 -0.000010976 56 6 0.000166274 0.000079560 0.000029562 57 1 -0.000008643 0.000013811 -0.000009533 58 1 -0.000003763 0.000008407 0.000005428 59 17 0.000586945 0.000457121 -0.000028426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574776 RMS 0.000312199 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 = 0.18397 NET REACTION COORDINATE UP TO THIS POINT = 27.94069 # 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 3.511857 -0.466762 0.774222 2 6 0 2.169166 0.429053 0.594247 3 6 0 2.188594 0.920816 -0.792193 4 6 0 1.985806 -0.103691 -1.828307 5 6 0 3.275907 -0.997198 -1.730208 6 6 0 3.480340 -1.539600 -0.326655 7 1 0 1.379318 -0.328579 0.659556 8 1 0 1.121841 -0.735761 -1.611162 9 1 0 1.897375 0.316858 -2.831714 10 1 0 3.146242 -1.810497 -2.449403 11 1 0 4.142616 -0.419811 -2.066118 12 1 0 2.677562 -2.252432 -0.098403 13 6 0 3.424806 -1.159736 2.138509 14 1 0 2.464298 -1.662916 2.282318 15 1 0 4.209047 -1.919763 2.189611 16 1 0 3.586727 -0.470342 2.968539 17 6 0 4.796049 0.362707 0.727691 18 1 0 4.784869 1.165857 1.468561 19 1 0 5.640562 -0.289667 0.962197 20 1 0 4.999805 0.804419 -0.249184 21 6 0 2.865949 2.166957 -1.218884 22 1 0 2.244122 2.709249 -1.936241 23 1 0 3.152515 2.827994 -0.405705 24 1 0 3.768190 1.885160 -1.778061 25 6 0 1.912646 1.476362 1.670333 26 1 0 2.089350 1.044559 2.656809 27 1 0 2.594666 2.326775 1.580083 28 6 0 0.443661 1.948732 1.599097 29 1 0 -0.209080 1.110922 1.855436 30 1 0 0.288886 2.716852 2.363117 31 6 0 -0.560645 1.820939 -0.714643 32 1 0 -0.706424 2.342072 -1.665669 33 6 0 0.111441 2.508075 0.247573 34 6 0 0.503953 3.940035 0.017554 35 1 0 1.489823 4.175751 0.413192 36 1 0 0.473181 4.221085 -1.039587 37 1 0 -0.201609 4.587749 0.546768 38 6 0 -1.322100 0.537750 -0.601957 39 1 0 -1.024838 -0.053263 0.268001 40 7 0 6.526351 -3.319561 -0.197916 41 1 0 6.256474 -4.255296 -0.481984 42 1 0 7.220907 -3.003540 -0.866441 43 1 0 7.005505 -3.416480 0.691294 44 1 0 4.423818 -2.102245 -0.287282 45 1 0 -1.130534 -0.074137 -1.491077 46 6 0 -2.844781 0.821766 -0.516687 47 1 0 -3.048396 1.342112 0.423562 48 1 0 -3.115592 1.513120 -1.325057 49 6 0 -3.703334 -0.417245 -0.620706 50 6 0 -3.788399 -1.033940 -1.987835 51 1 0 -2.816465 -1.409739 -2.326862 52 1 0 -4.494062 -1.861593 -2.040884 53 1 0 -4.109052 -0.282965 -2.717791 54 6 0 -4.354930 -0.865988 0.464451 55 1 0 -4.262784 -0.302471 1.390965 56 6 0 -5.232952 -2.064681 0.547999 57 1 0 -5.000293 -2.658347 1.432726 58 1 0 -5.171249 -2.706917 -0.327610 59 17 0 -6.973945 -1.602168 0.724124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3537716 0.0933785 0.0845460 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2020.7932934234 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000046 -0.000141 -0.000155 Rot= 1.000000 0.000040 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) = -1298.97256708 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 0.11331110D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484664 0.000103817 -0.000181154 2 6 -0.000023071 0.000166460 0.000073311 3 6 -0.000489996 -0.000033707 0.000146048 4 6 -0.000566361 0.000133972 0.000059821 5 6 -0.000425925 0.000106658 -0.000115827 6 6 -0.000211839 -0.000030605 -0.000233567 7 1 -0.000071252 -0.000069229 -0.000040160 8 1 0.000042567 -0.000030047 -0.000018936 9 1 0.000046474 -0.000025796 -0.000000140 10 1 0.000061139 0.000073935 0.000085371 11 1 -0.000011900 -0.000058890 0.000025221 12 1 0.000027006 0.000003856 0.000002332 13 6 -0.000318618 -0.000280987 -0.000364571 14 1 0.000046648 0.000026055 -0.000049462 15 1 0.000169145 -0.000073566 0.000078217 16 1 0.000057511 0.000195672 0.000334029 17 6 -0.000276441 -0.000143657 -0.000097096 18 1 0.000043776 0.000155742 0.000151447 19 1 0.000129790 -0.000021740 0.000052928 20 1 0.000015231 0.000002752 -0.000120295 21 6 -0.000209351 0.000216012 0.000110845 22 1 0.000103357 -0.000062840 0.000204047 23 1 -0.000003314 -0.000083014 -0.000220689 24 1 -0.000144878 0.000073656 0.000036117 25 6 -0.000058251 -0.000026906 0.000238813 26 1 0.000008287 0.000047555 -0.000075525 27 1 -0.000093750 -0.000068196 -0.000012605 28 6 -0.000037731 -0.000157814 0.000143494 29 1 -0.000010057 -0.000024633 0.000030151 30 1 -0.000051909 0.000187462 0.000214540 31 6 0.000600734 0.000494249 -0.001498886 32 1 0.000111920 -0.000730701 0.001826214 33 6 -0.000198317 -0.000035953 -0.000830957 34 6 -0.001659735 -0.001384785 -0.003716509 35 1 0.003107901 0.000944356 0.001641679 36 1 -0.000434297 -0.000363180 0.001588293 37 1 -0.000796184 0.000700881 0.000536304 38 6 0.000252559 0.000010340 -0.000129667 39 1 -0.000001446 -0.000091055 0.000202548 40 7 -0.000058876 0.000275279 0.000291863 41 1 0.000015708 -0.000091382 -0.000026519 42 1 -0.000040299 -0.000055928 0.000038679 43 1 -0.000105345 0.000004564 -0.000202897 44 1 -0.000010955 0.000005329 -0.000009934 45 1 -0.000007179 -0.000098926 -0.000151856 46 6 0.000402381 -0.000124120 -0.000044170 47 1 -0.000032619 0.000013740 -0.000014274 48 1 0.000001448 -0.000047671 0.000059503 49 6 0.000324271 -0.000058028 0.000000479 50 6 0.000442347 -0.000182892 0.000022670 51 1 0.000020210 0.000011587 -0.000001616 52 1 -0.000095636 -0.000088274 -0.000040205 53 1 -0.000045468 0.000018190 0.000030873 54 6 0.000241406 0.000064991 -0.000033733 55 1 -0.000009337 0.000000893 0.000012077 56 6 0.000167437 0.000090325 0.000048683 57 1 -0.000004641 -0.000021664 0.000009428 58 1 -0.000022443 -0.000026587 -0.000026301 59 17 0.000572831 0.000464448 -0.000038472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003716509 RMS 0.000517853 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 = 0.18170 NET REACTION COORDINATE UP TO THIS POINT = 28.12239 # 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 3.508970 -0.466752 0.773196 2 6 0 2.167014 0.429430 0.596088 3 6 0 2.183103 0.922505 -0.790042 4 6 0 1.980025 -0.102334 -1.826825 5 6 0 3.270611 -0.994795 -1.731526 6 6 0 3.477015 -1.538569 -0.328806 7 1 0 1.375675 -0.327875 0.661648 8 1 0 1.117113 -0.735358 -1.608051 9 1 0 1.887783 0.318798 -2.829697 10 1 0 3.140668 -1.807347 -2.451276 11 1 0 4.136275 -0.416517 -2.068332 12 1 0 2.674151 -2.251444 -0.100754 13 6 0 3.423781 -1.161988 2.136877 14 1 0 2.463758 -1.665197 2.280756 15 1 0 4.208058 -1.922347 2.186076 16 1 0 3.586887 -0.474086 2.968433 17 6 0 4.793624 0.362050 0.726986 18 1 0 4.783952 1.165366 1.468490 19 1 0 5.637780 -0.290559 0.961699 20 1 0 4.997923 0.803556 -0.250109 21 6 0 2.861995 2.168086 -1.217375 22 1 0 2.246577 2.704428 -1.945872 23 1 0 3.138737 2.835398 -0.405822 24 1 0 3.771539 1.884014 -1.765152 25 6 0 1.911121 1.475769 1.673042 26 1 0 2.087493 1.043844 2.659057 27 1 0 2.592910 2.325705 1.582947 28 6 0 0.442650 1.949513 1.600909 29 1 0 -0.212125 1.113443 1.857918 30 1 0 0.287867 2.719680 2.363570 31 6 0 -0.553315 1.816875 -0.716704 32 1 0 -0.693810 2.335436 -1.667037 33 6 0 0.115075 2.506265 0.246110 34 6 0 0.504226 3.938430 0.014467 35 1 0 1.489701 4.191635 0.438041 36 1 0 0.476997 4.218792 -1.035894 37 1 0 -0.217961 4.583341 0.534569 38 6 0 -1.317607 0.535242 -0.602903 39 1 0 -1.019492 -0.057283 0.265766 40 7 0 6.524011 -3.317703 -0.197408 41 1 0 6.250555 -4.255963 -0.470276 42 1 0 7.212264 -3.007751 -0.875495 43 1 0 7.010505 -3.405054 0.689577 44 1 0 4.420481 -2.100946 -0.291253 45 1 0 -1.127434 -0.075769 -1.492959 46 6 0 -2.839991 0.820539 -0.516852 47 1 0 -3.042779 1.341585 0.423124 48 1 0 -3.109552 1.511609 -1.325831 49 6 0 -3.699703 -0.417922 -0.620618 50 6 0 -3.783051 -1.036382 -1.987171 51 1 0 -2.810763 -1.415594 -2.322115 52 1 0 -4.490388 -1.862871 -2.041200 53 1 0 -4.099006 -0.285673 -2.719443 54 6 0 -4.352478 -0.865210 0.464390 55 1 0 -4.260089 -0.300803 1.390464 56 6 0 -5.231077 -2.063503 0.548527 57 1 0 -4.998505 -2.656317 1.433857 58 1 0 -5.169217 -2.706457 -0.326572 59 17 0 -6.971991 -1.600522 0.724079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3539695 0.0934864 0.0846465 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2021.4403246561 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000128 -0.000005 0.000082 Rot= 1.000000 -0.000008 0.000004 -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) = -1298.97257491 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 0.11503883D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389861 0.000074150 0.000147545 2 6 -0.000393312 -0.000466384 0.000221068 3 6 -0.000532025 0.000205852 -0.000257328 4 6 -0.000595067 0.000208827 0.000268575 5 6 -0.000538274 0.000244853 -0.000216568 6 6 -0.000384303 0.000080824 -0.000260492 7 1 0.000359671 0.000207360 -0.000037229 8 1 0.000058499 -0.000018081 -0.000023923 9 1 0.000149599 -0.000039453 0.000025868 10 1 0.000060876 -0.000034758 0.000028830 11 1 0.000063752 -0.000044425 0.000043859 12 1 0.000086449 -0.000022719 0.000025101 13 6 -0.000036439 -0.000102396 -0.000302680 14 1 -0.000199180 -0.000088106 0.000012109 15 1 0.000095646 0.000012307 0.000028402 16 1 -0.000006504 0.000098732 0.000103153 17 6 -0.000176788 0.000192618 -0.000006421 18 1 -0.000069632 -0.000060629 -0.000118744 19 1 0.000158902 -0.000118131 0.000002144 20 1 0.000002741 -0.000028013 0.000050644 21 6 -0.000297850 0.000296540 -0.000534592 22 1 0.000449222 -0.000301460 0.000596073 23 1 0.000010453 -0.000178619 -0.000273208 24 1 -0.000569488 0.000215327 0.000327252 25 6 -0.000233816 -0.000102457 0.000094076 26 1 0.000044061 -0.000095582 0.000170649 27 1 0.000164302 0.000183821 -0.000019393 28 6 -0.000107329 0.000235753 -0.000192960 29 1 0.000051000 -0.000036082 -0.000050902 30 1 0.000005762 0.000014459 -0.000120873 31 6 0.000594241 -0.000448111 -0.000498127 32 1 -0.000214490 -0.000081915 0.000296138 33 6 0.000347237 0.000098654 0.000381885 34 6 0.002698654 0.001750551 0.006109299 35 1 -0.004653656 -0.001435906 -0.002762733 36 1 0.000722407 0.000557579 -0.002702408 37 1 0.001027474 -0.001037604 -0.000516463 38 6 0.000494876 -0.000111582 -0.000350252 39 1 -0.000070862 -0.000014841 0.000248999 40 7 0.000112622 0.000241206 0.000579324 41 1 0.000177488 0.000088761 0.000121404 42 1 -0.000110191 -0.000160517 0.000229516 43 1 -0.000361038 -0.000045821 -0.000835000 44 1 0.000057244 -0.000051604 0.000072612 45 1 -0.000051294 -0.000140770 -0.000101494 46 6 0.000489639 -0.000106553 -0.000119814 47 1 -0.000084095 0.000013237 0.000009793 48 1 -0.000094964 -0.000010491 0.000082861 49 6 0.000384045 -0.000047212 -0.000040281 50 6 0.000594230 -0.000341773 0.000036530 51 1 -0.000108797 0.000065546 -0.000016123 52 1 -0.000045527 0.000095580 -0.000002947 53 1 -0.000073420 -0.000014015 0.000041081 54 6 0.000255579 0.000129867 0.000026989 55 1 -0.000065108 -0.000059015 -0.000032349 56 6 0.000196424 0.000127232 0.000075111 57 1 -0.000024694 -0.000047266 -0.000004113 58 1 -0.000032086 -0.000015039 -0.000011854 59 17 0.000606994 0.000467693 -0.000047619 ------------------------------------------------------------------- Cartesian Forces: Max 0.006109299 RMS 0.000747712 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 = 0.17636 NET REACTION COORDINATE UP TO THIS POINT = 28.29875 # 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 3.505977 -0.466189 0.772675 2 6 0 2.165750 0.428979 0.596906 3 6 0 2.178048 0.923923 -0.789434 4 6 0 1.974541 -0.101106 -1.825694 5 6 0 3.265412 -0.992963 -1.732784 6 6 0 3.473789 -1.537584 -0.330494 7 1 0 1.374478 -0.327486 0.663392 8 1 0 1.111806 -0.734315 -1.605666 9 1 0 1.879577 0.320511 -2.828214 10 1 0 3.133954 -1.804956 -2.453095 11 1 0 4.129950 -0.413826 -2.070776 12 1 0 2.670794 -2.250430 -0.102530 13 6 0 3.422322 -1.163911 2.135333 14 1 0 2.461026 -1.665940 2.279390 15 1 0 4.205898 -1.926021 2.181673 16 1 0 3.587742 -0.478119 2.969068 17 6 0 4.791603 0.361655 0.726183 18 1 0 4.782811 1.164475 1.468042 19 1 0 5.635613 -0.292968 0.958990 20 1 0 4.994830 0.802910 -0.251131 21 6 0 2.857834 2.169022 -1.216939 22 1 0 2.247790 2.699639 -1.952446 23 1 0 3.126298 2.841269 -0.407014 24 1 0 3.772070 1.884582 -1.754662 25 6 0 1.910747 1.475020 1.674622 26 1 0 2.084798 1.041338 2.661017 27 1 0 2.594414 2.324415 1.586994 28 6 0 0.442764 1.950662 1.600626 29 1 0 -0.213133 1.116000 1.860082 30 1 0 0.288475 2.724176 2.360683 31 6 0 -0.547810 1.813209 -0.718454 32 1 0 -0.693251 2.333205 -1.662472 33 6 0 0.115963 2.505877 0.246101 34 6 0 0.503024 3.939415 0.018913 35 1 0 1.478013 4.184914 0.433020 36 1 0 0.493935 4.214593 -1.043051 37 1 0 -0.223092 4.582023 0.530495 38 6 0 -1.312423 0.531839 -0.604559 39 1 0 -1.015789 -0.059467 0.266834 40 7 0 6.521872 -3.316055 -0.195547 41 1 0 6.242888 -4.258948 -0.450776 42 1 0 7.198705 -3.014490 -0.889545 43 1 0 7.022423 -3.392555 0.683617 44 1 0 4.416812 -2.100223 -0.293511 45 1 0 -1.122852 -0.082845 -1.493425 46 6 0 -2.834810 0.819169 -0.517960 47 1 0 -3.036034 1.340868 0.422023 48 1 0 -3.103902 1.510031 -1.326929 49 6 0 -3.695881 -0.418580 -0.620863 50 6 0 -3.777438 -1.039379 -1.986468 51 1 0 -2.805780 -1.426057 -2.315259 52 1 0 -4.489777 -1.861730 -2.041885 53 1 0 -4.084395 -0.288484 -2.722170 54 6 0 -4.349883 -0.864233 0.464153 55 1 0 -4.257513 -0.299073 1.389709 56 6 0 -5.229114 -2.062148 0.549150 57 1 0 -4.996806 -2.654208 1.435105 58 1 0 -5.167149 -2.706000 -0.325278 59 17 0 -6.970051 -1.598788 0.723954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541262 0.0935955 0.0847435 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2022.1647502981 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000107 -0.000156 -0.000061 Rot= 1.000000 0.000031 -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) = -1298.97262905 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 0.11544955D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059691 -0.000226431 0.000008269 2 6 -0.000350395 0.000117260 0.000322829 3 6 -0.000506541 0.000197580 0.000130043 4 6 -0.000837896 0.000192558 0.000048847 5 6 -0.000639375 0.000221837 -0.000251652 6 6 -0.000608991 0.000197918 -0.000221680 7 1 0.000053368 -0.000020824 -0.000044333 8 1 0.000219133 0.000012960 -0.000037341 9 1 0.000213111 -0.000117914 0.000039028 10 1 0.000161195 -0.000007534 0.000114089 11 1 0.000142873 -0.000083502 0.000038647 12 1 0.000110001 -0.000019156 0.000051019 13 6 -0.000090009 -0.000265084 0.000045853 14 1 0.000159442 0.000035372 0.000013351 15 1 -0.000210389 0.000278290 0.000019472 16 1 -0.000077081 -0.000111422 -0.000278196 17 6 -0.000070220 -0.000301741 -0.000015292 18 1 0.000029299 -0.000026291 -0.000074862 19 1 -0.000171400 0.000233271 -0.000019745 20 1 0.000073044 0.000063113 0.000039637 21 6 -0.000637090 0.000196433 -0.000084489 22 1 0.000117462 0.000045498 0.000084681 23 1 0.000130000 -0.000174385 -0.000061662 24 1 -0.000052077 0.000037815 0.000030912 25 6 -0.000092182 -0.000039670 0.000387546 26 1 -0.000014176 0.000098227 -0.000220281 27 1 -0.000039359 -0.000106782 -0.000068489 28 6 -0.000186974 0.000239049 0.000591928 29 1 0.000107111 0.000038312 -0.000093471 30 1 0.000090933 -0.000353223 -0.000147817 31 6 0.000565164 -0.000955371 0.002029803 32 1 -0.000258462 0.001046719 -0.002323040 33 6 0.000125336 -0.000528647 0.000220708 34 6 -0.002949216 -0.000719765 -0.005749777 35 1 0.003333740 0.001034365 0.002128690 36 1 -0.000701802 -0.000482215 0.003365339 37 1 0.000303484 0.000192283 -0.000204518 38 6 0.000683786 -0.000915549 0.000204622 39 1 -0.000177160 0.000284217 -0.000381616 40 7 -0.000341606 -0.000555714 -0.000464197 41 1 0.000535563 0.001119555 0.000175905 42 1 -0.000424422 -0.000464278 0.000571061 43 1 0.000053077 0.000018808 -0.000193694 44 1 0.000183917 -0.000065060 0.000048507 45 1 -0.000127906 0.000404222 0.000359131 46 6 0.000622667 -0.000275054 -0.000097734 47 1 -0.000116314 -0.000011663 -0.000014253 48 1 -0.000152599 0.000086492 -0.000036757 49 6 0.000374064 -0.000053159 0.000026905 50 6 0.000720498 -0.000539853 0.000069231 51 1 -0.000212938 0.000088061 -0.000046806 52 1 0.000006146 0.000227645 0.000009800 53 1 -0.000123655 0.000014160 0.000006664 54 6 0.000264331 0.000139628 -0.000020639 55 1 -0.000081369 -0.000030606 -0.000005113 56 6 0.000218164 0.000151169 0.000075730 57 1 -0.000028598 -0.000030905 -0.000023985 58 1 -0.000034883 -0.000009403 -0.000022644 59 17 0.000658484 0.000478387 -0.000054168 ------------------------------------------------------------------- Cartesian Forces: Max 0.005749777 RMS 0.000733689 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 = 0.16963 NET REACTION COORDINATE UP TO THIS POINT = 28.46837 # 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 3.504926 -0.466711 0.772466 2 6 0 2.164263 0.428809 0.598181 3 6 0 2.173196 0.925668 -0.788531 4 6 0 1.970122 -0.099624 -1.824877 5 6 0 3.261582 -0.990735 -1.733380 6 6 0 3.471017 -1.536558 -0.331601 7 1 0 1.374591 -0.328164 0.665178 8 1 0 1.108946 -0.734199 -1.604024 9 1 0 1.874636 0.320950 -2.827576 10 1 0 3.130876 -1.802469 -2.453650 11 1 0 4.125988 -0.411236 -2.071090 12 1 0 2.669227 -2.250257 -0.102966 13 6 0 3.420838 -1.165264 2.134165 14 1 0 2.459261 -1.666474 2.278821 15 1 0 4.202919 -1.927660 2.179574 16 1 0 3.587558 -0.480120 2.967674 17 6 0 4.790333 0.360888 0.725792 18 1 0 4.781032 1.163951 1.466865 19 1 0 5.634090 -0.293661 0.958290 20 1 0 4.993519 0.802334 -0.251438 21 6 0 2.852424 2.170951 -1.216617 22 1 0 2.246939 2.698163 -1.956782 23 1 0 3.115834 2.845597 -0.407691 24 1 0 3.769884 1.886998 -1.747061 25 6 0 1.909929 1.474285 1.676565 26 1 0 2.082690 1.039433 2.662336 27 1 0 2.595485 2.322209 1.589832 28 6 0 0.442167 1.951121 1.602623 29 1 0 -0.213247 1.116241 1.860499 30 1 0 0.288560 2.723355 2.362417 31 6 0 -0.544930 1.811228 -0.717812 32 1 0 -0.679930 2.325656 -1.675624 33 6 0 0.117156 2.504693 0.246901 34 6 0 0.503842 3.936876 0.013976 35 1 0 1.480235 4.189303 0.446151 36 1 0 0.493120 4.215665 -1.037075 37 1 0 -0.223129 4.578627 0.522553 38 6 0 -1.309154 0.529851 -0.603534 39 1 0 -1.013177 -0.060905 0.267457 40 7 0 6.520199 -3.315399 -0.194906 41 1 0 6.232892 -4.260854 -0.428531 42 1 0 7.179045 -3.024747 -0.911650 43 1 0 7.044673 -3.376927 0.672666 44 1 0 4.414724 -2.099068 -0.294909 45 1 0 -1.118749 -0.083312 -1.491935 46 6 0 -2.831050 0.818045 -0.518384 47 1 0 -3.032530 1.340015 0.421270 48 1 0 -3.099783 1.508979 -1.327632 49 6 0 -3.692406 -0.418999 -0.620935 50 6 0 -3.772321 -1.041765 -1.985764 51 1 0 -2.803594 -1.443498 -2.306509 52 1 0 -4.496431 -1.854191 -2.044072 53 1 0 -4.063569 -0.288510 -2.725631 54 6 0 -4.347950 -0.863134 0.463778 55 1 0 -4.257826 -0.296703 1.388431 56 6 0 -5.227198 -2.060913 0.549092 57 1 0 -4.995045 -2.652607 1.435323 58 1 0 -5.164983 -2.705112 -0.325038 59 17 0 -6.968110 -1.597403 0.723492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3542895 0.0936872 0.0848281 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2022.7589554892 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000014 -0.000059 -0.000026 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) = -1298.97268127 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 0.11591617D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534275 0.000131913 -0.000191844 2 6 0.000182150 0.000504831 -0.000038657 3 6 -0.000533072 0.000010181 0.000410395 4 6 -0.000540787 0.000032106 0.000098041 5 6 -0.000546869 0.000251183 0.000048266 6 6 -0.000016598 -0.000038124 -0.000219489 7 1 -0.000381371 -0.000266862 -0.000034308 8 1 0.000036367 -0.000039448 -0.000050847 9 1 0.000097084 0.000014618 -0.000027557 10 1 0.000069174 -0.000117704 -0.000060985 11 1 0.000109112 -0.000035956 0.000031598 12 1 -0.000044803 -0.000038472 0.000004048 13 6 -0.000318232 -0.000076822 0.000020231 14 1 0.000103062 0.000059008 -0.000028314 15 1 0.000241300 -0.000141619 0.000073433 16 1 -0.000053104 0.000018297 -0.000038886 17 6 -0.000167144 -0.000259742 -0.000201509 18 1 0.000096386 0.000090313 0.000139409 19 1 0.000003641 0.000152380 0.000061862 20 1 0.000043656 0.000023062 -0.000008579 21 6 -0.000696012 -0.000089869 0.000485194 22 1 -0.000304354 0.000333876 -0.000319094 23 1 0.000154943 0.000045438 0.000184318 24 1 0.000477396 -0.000232452 -0.000296445 25 6 -0.000062627 -0.000144571 0.000159598 26 1 0.000028161 0.000039805 -0.000017699 27 1 -0.000130556 -0.000010246 -0.000053369 28 6 0.000122812 0.000004669 -0.000173060 29 1 -0.000129119 -0.000107800 0.000067834 30 1 -0.000108372 0.000225666 0.000258069 31 6 0.000609549 0.000126839 -0.002993100 32 1 0.000041321 -0.000972062 0.002707987 33 6 0.000253217 0.000169741 -0.000461176 34 6 0.002455519 -0.000229742 0.004014652 35 1 -0.001935170 -0.000490643 -0.001344699 36 1 0.000233762 0.000310421 -0.002745319 37 1 -0.000687065 0.000548468 0.000564855 38 6 0.000382537 -0.000115288 0.000040085 39 1 -0.000080172 0.000041434 0.000053310 40 7 0.000656216 0.000285959 -0.000192629 41 1 0.000597338 0.000694279 0.000254813 42 1 -0.000864309 -0.000701126 0.001046464 43 1 -0.000565596 -0.000163989 -0.001032352 44 1 -0.000081036 0.000073720 -0.000069244 45 1 -0.000080743 -0.000061763 -0.000123123 46 6 0.000458333 -0.000135656 -0.000044443 47 1 -0.000132787 0.000047849 0.000052666 48 1 -0.000064091 0.000007267 0.000024562 49 6 0.000228622 -0.000172089 0.000022341 50 6 0.000677070 -0.000834620 -0.000057025 51 1 -0.000438949 0.000193478 0.000008279 52 1 0.000235563 0.000415822 -0.000001351 53 1 -0.000071128 -0.000071780 0.000079060 54 6 0.000175451 0.000091860 -0.000185488 55 1 0.000010762 0.000073082 0.000159739 56 6 0.000188137 0.000121854 0.000048340 57 1 -0.000021539 -0.000040191 -0.000018196 58 1 -0.000036228 -0.000029455 -0.000035080 59 17 0.000657464 0.000478674 -0.000055585 ------------------------------------------------------------------- Cartesian Forces: Max 0.004014652 RMS 0.000615939 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 = 0.16970 NET REACTION COORDINATE UP TO THIS POINT = 28.63807 # 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 3.501412 -0.466676 0.771477 2 6 0 2.161236 0.429562 0.599567 3 6 0 2.167361 0.926682 -0.787040 4 6 0 1.964830 -0.098652 -1.824253 5 6 0 3.256811 -0.988743 -1.734157 6 6 0 3.467876 -1.536309 -0.333471 7 1 0 1.369438 -0.326999 0.666783 8 1 0 1.104848 -0.734832 -1.604127 9 1 0 1.869201 0.322767 -2.826638 10 1 0 3.127432 -1.799893 -2.455395 11 1 0 4.121688 -0.408899 -2.070819 12 1 0 2.667282 -2.251421 -0.104986 13 6 0 3.419456 -1.166712 2.133133 14 1 0 2.459088 -1.669142 2.277298 15 1 0 4.202701 -1.928380 2.177025 16 1 0 3.585205 -0.482608 2.966510 17 6 0 4.787944 0.360149 0.725154 18 1 0 4.779880 1.163530 1.466720 19 1 0 5.631241 -0.293085 0.959251 20 1 0 4.992796 0.802263 -0.251638 21 6 0 2.849159 2.170933 -1.215218 22 1 0 2.251166 2.697519 -1.964958 23 1 0 3.106857 2.848490 -0.406134 24 1 0 3.773477 1.882784 -1.735991 25 6 0 1.908560 1.474523 1.678420 26 1 0 2.082624 1.040861 2.664007 27 1 0 2.592460 2.322834 1.589832 28 6 0 0.441174 1.951427 1.603631 29 1 0 -0.215654 1.117213 1.861650 30 1 0 0.285744 2.725028 2.362664 31 6 0 -0.537025 1.806785 -0.721569 32 1 0 -0.678947 2.324191 -1.668578 33 6 0 0.119801 2.503666 0.246095 34 6 0 0.502882 3.937995 0.016684 35 1 0 1.472792 4.194614 0.448385 36 1 0 0.501214 4.209645 -1.042342 37 1 0 -0.232960 4.580916 0.516192 38 6 0 -1.304462 0.526917 -0.604945 39 1 0 -1.009008 -0.063725 0.266123 40 7 0 6.518082 -3.313218 -0.194349 41 1 0 6.229863 -4.259642 -0.417375 42 1 0 7.167465 -3.030702 -0.920478 43 1 0 7.053877 -3.369945 0.664763 44 1 0 4.412277 -2.097175 -0.299085 45 1 0 -1.117419 -0.087546 -1.493505 46 6 0 -2.826357 0.816779 -0.518546 47 1 0 -3.028575 1.339050 0.420931 48 1 0 -3.095570 1.507298 -1.327914 49 6 0 -3.688234 -0.420190 -0.620709 50 6 0 -3.767452 -1.045209 -1.984857 51 1 0 -2.803222 -1.463439 -2.298516 52 1 0 -4.505356 -1.845248 -2.046714 53 1 0 -4.041993 -0.288308 -2.728015 54 6 0 -4.345672 -0.862225 0.463709 55 1 0 -4.256830 -0.294708 1.388103 56 6 0 -5.225149 -2.059854 0.548919 57 1 0 -4.992924 -2.652422 1.434603 58 1 0 -5.163568 -2.703691 -0.325693 59 17 0 -6.965604 -1.595301 0.723656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3544428 0.0937967 0.0849267 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2023.3804633819 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000148 -0.000063 -0.000065 Rot= 1.000000 0.000013 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) = -1298.97276496 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 0.11640179D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178618 -0.000029739 0.000042999 2 6 -0.000126933 -0.000522690 0.000068333 3 6 -0.000740963 0.000452083 -0.000098014 4 6 -0.000165148 0.000004792 0.000135681 5 6 -0.000361769 0.000239998 -0.000128362 6 6 -0.000269952 0.000288563 -0.000114696 7 1 0.000276355 0.000152280 0.000018828 8 1 -0.000074911 -0.000005607 -0.000007808 9 1 0.000012757 0.000007715 0.000029898 10 1 0.000007333 -0.000090151 -0.000065567 11 1 -0.000084208 -0.000012427 0.000007285 12 1 -0.000047342 -0.000007326 0.000038072 13 6 -0.000120647 -0.000344113 -0.000704540 14 1 -0.000234789 -0.000118981 0.000049537 15 1 0.000120165 0.000008035 0.000076340 16 1 0.000073636 0.000388794 0.000404086 17 6 -0.000524062 0.000495341 -0.000025156 18 1 -0.000098846 -0.000096636 -0.000102724 19 1 0.000301731 -0.000354355 0.000027265 20 1 -0.000030063 -0.000107466 0.000086255 21 6 -0.000126220 0.000397494 -0.000754675 22 1 0.000428856 -0.000495022 0.000692606 23 1 0.000087346 -0.000133961 -0.000141984 24 1 -0.000684497 0.000217129 0.000326447 25 6 -0.000278555 -0.000157524 -0.000053319 26 1 0.000038341 -0.000099699 0.000210065 27 1 0.000225353 0.000218098 -0.000017879 28 6 -0.000237649 0.000057297 -0.000060413 29 1 0.000063524 -0.000004489 -0.000041503 30 1 0.000054900 -0.000047480 -0.000126641 31 6 0.000478063 -0.000722655 0.002216729 32 1 -0.000062270 0.000753199 -0.001764955 33 6 -0.000135239 -0.000178383 0.000194802 34 6 -0.001110770 0.000103752 -0.001596291 35 1 0.000677706 0.000077760 0.000387487 36 1 -0.000098727 -0.000042275 0.001047522 37 1 0.000450321 -0.000503736 -0.000225481 38 6 0.000512016 -0.000156224 -0.000250282 39 1 0.000009325 -0.000013233 0.000051610 40 7 -0.000328004 0.000501715 -0.000229936 41 1 -0.000023541 -0.000359940 0.000059794 42 1 0.000113228 0.000032023 -0.000068203 43 1 0.000069316 -0.000062880 0.000298933 44 1 0.000033449 -0.000013687 0.000102577 45 1 -0.000029043 0.000022401 0.000048826 46 6 0.000465034 -0.000111357 -0.000042528 47 1 0.000040683 0.000003302 0.000013319 48 1 -0.000030960 0.000041964 -0.000014344 49 6 0.000272457 -0.000145852 0.000019692 50 6 0.000444817 -0.000571751 -0.000228003 51 1 -0.000529022 0.000230824 0.000075208 52 1 0.000440950 0.000471593 0.000036438 53 1 0.000053577 -0.000310670 0.000198902 54 6 0.000232918 0.000092585 -0.000058830 55 1 0.000015546 -0.000010545 0.000011707 56 6 0.000149587 0.000071185 -0.000062246 57 1 -0.000027403 0.000009523 -0.000012428 58 1 -0.000003352 0.000025029 0.000036973 59 17 0.000614214 0.000466378 -0.000017409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216729 RMS 0.000376831 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 = 0.17018 NET REACTION COORDINATE UP TO THIS POINT = 28.80825 # 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 3.497840 -0.465834 0.771378 2 6 0 2.159854 0.428139 0.600284 3 6 0 2.160180 0.928558 -0.786872 4 6 0 1.958501 -0.097170 -1.824114 5 6 0 3.250740 -0.986402 -1.734997 6 6 0 3.463542 -1.534623 -0.334690 7 1 0 1.367571 -0.327264 0.668265 8 1 0 1.098286 -0.733937 -1.604982 9 1 0 1.862564 0.324954 -2.826346 10 1 0 3.121824 -1.797530 -2.456491 11 1 0 4.114382 -0.405454 -2.071829 12 1 0 2.662466 -2.249382 -0.105443 13 6 0 3.416546 -1.167576 2.131891 14 1 0 2.454162 -1.666592 2.278487 15 1 0 4.197383 -1.932490 2.172812 16 1 0 3.587812 -0.484530 2.967238 17 6 0 4.783911 0.360805 0.725183 18 1 0 4.775337 1.163380 1.467016 19 1 0 5.627406 -0.294816 0.957955 20 1 0 4.988204 0.802092 -0.251820 21 6 0 2.843360 2.172118 -1.215355 22 1 0 2.248587 2.696138 -1.963694 23 1 0 3.101156 2.850322 -0.408594 24 1 0 3.765494 1.882388 -1.731814 25 6 0 1.907822 1.473296 1.679290 26 1 0 2.082053 1.039501 2.665190 27 1 0 2.592619 2.321517 1.590536 28 6 0 0.440484 1.950350 1.604394 29 1 0 -0.215809 1.115544 1.860696 30 1 0 0.284522 2.723328 2.363258 31 6 0 -0.532281 1.803624 -0.720844 32 1 0 -0.666686 2.318561 -1.675594 33 6 0 0.121121 2.502112 0.247309 34 6 0 0.502890 3.935884 0.016183 35 1 0 1.470528 4.195122 0.454880 36 1 0 0.505083 4.208541 -1.040274 37 1 0 -0.236087 4.575032 0.512919 38 6 0 -1.298752 0.524128 -0.606735 39 1 0 -1.003182 -0.067919 0.263072 40 7 0 6.516012 -3.311714 -0.193526 41 1 0 6.230028 -4.263925 -0.401835 42 1 0 7.160981 -3.039089 -0.927497 43 1 0 7.057479 -3.357798 0.663389 44 1 0 4.407622 -2.095987 -0.301559 45 1 0 -1.113330 -0.088368 -1.496344 46 6 0 -2.820013 0.815022 -0.518822 47 1 0 -3.020271 1.336887 0.421291 48 1 0 -3.089766 1.506415 -1.327159 49 6 0 -3.682932 -0.421151 -0.620677 50 6 0 -3.760755 -1.048529 -1.983744 51 1 0 -2.799876 -1.475623 -2.291896 52 1 0 -4.504149 -1.841373 -2.046444 53 1 0 -4.025169 -0.292673 -2.730443 54 6 0 -4.341902 -0.861184 0.463525 55 1 0 -4.253334 -0.292894 1.387571 56 6 0 -5.222269 -2.058193 0.548666 57 1 0 -4.990362 -2.651069 1.434204 58 1 0 -5.161003 -2.701901 -0.325952 59 17 0 -6.962220 -1.592528 0.723568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3547366 0.0939439 0.0850645 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2024.4678041705 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000090 -0.000160 0.000003 Rot= 1.000000 0.000015 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) = -1298.97282801 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 0.11710487D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294658 -0.000295323 -0.000272223 2 6 -0.000544152 0.000406688 -0.000180161 3 6 -0.000524296 0.000065948 0.000599612 4 6 -0.000507984 0.000047979 -0.000104677 5 6 -0.000479191 0.000168734 0.000011816 6 6 -0.000339932 0.000101863 -0.000035211 7 1 0.000075257 -0.000064955 0.000031366 8 1 0.000133811 0.000100898 0.000025255 9 1 -0.000008413 -0.000062381 0.000066490 10 1 -0.000000115 -0.000028223 -0.000028948 11 1 0.000143143 0.000041774 -0.000066670 12 1 0.000104137 0.000042315 -0.000038299 13 6 0.000110413 -0.000123243 0.000325074 14 1 0.000080304 0.000020251 -0.000014697 15 1 -0.000100854 0.000182643 0.000100256 16 1 -0.000140124 -0.000273416 -0.000429133 17 6 0.000174035 -0.000435732 -0.000015271 18 1 0.000090536 0.000069165 0.000028623 19 1 -0.000248945 0.000334115 -0.000039524 20 1 0.000035638 0.000074144 -0.000010043 21 6 -0.000727429 -0.000716811 0.001135231 22 1 -0.000908605 0.000770010 -0.001146716 23 1 0.000193760 0.000322347 0.000674423 24 1 0.001166523 -0.000339515 -0.000778673 25 6 -0.000047417 -0.000069086 0.000152878 26 1 -0.000030378 0.000002638 0.000007128 27 1 -0.000013932 -0.000002197 0.000005026 28 6 -0.000022701 -0.000041599 0.000150831 29 1 -0.000076481 -0.000067762 0.000085177 30 1 -0.000010679 0.000128889 0.000116713 31 6 0.000622542 0.000166643 -0.001590632 32 1 0.000047788 -0.000442969 0.001085551 33 6 0.000165618 0.000022916 -0.000119284 34 6 0.000205805 -0.000180087 0.000380431 35 1 -0.000059676 -0.000100880 -0.000100827 36 1 -0.000071230 0.000076906 -0.000347994 37 1 -0.000128933 0.000193377 0.000122024 38 6 0.000119344 -0.000199456 -0.000013818 39 1 0.000010959 -0.000133408 0.000170159 40 7 -0.000430849 -0.001107887 -0.000084147 41 1 0.000182137 0.000939668 0.000228699 42 1 0.000142472 0.000109138 0.000032844 43 1 -0.000070048 0.000178727 -0.000111910 44 1 0.000028891 -0.000025471 0.000079510 45 1 0.000109767 -0.000103961 -0.000164153 46 6 0.000276678 -0.000106790 0.000100716 47 1 -0.000045571 -0.000005227 0.000022016 48 1 -0.000015273 0.000057948 -0.000072873 49 6 0.000337593 -0.000033358 0.000031340 50 6 0.000591400 -0.000067150 0.000178311 51 1 0.000141487 -0.000046777 -0.000045629 52 1 -0.000243512 -0.000268830 -0.000030640 53 1 -0.000106908 0.000134565 -0.000054501 54 6 0.000199590 0.000055144 0.000008934 55 1 -0.000011251 -0.000047140 -0.000043463 56 6 0.000169752 0.000105861 0.000003774 57 1 -0.000017492 0.000001448 0.000004622 58 1 -0.000007093 -0.000014366 -0.000007720 59 17 0.000574740 0.000481261 -0.000016994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001590632 RMS 0.000334081 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 = 0.17891 NET REACTION COORDINATE UP TO THIS POINT = 28.98716 # 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 3.495701 -0.467195 0.769907 2 6 0 2.155239 0.429354 0.601959 3 6 0 2.152803 0.930577 -0.784574 4 6 0 1.952549 -0.096068 -1.822291 5 6 0 3.245469 -0.983567 -1.736769 6 6 0 3.460145 -1.533537 -0.337457 7 1 0 1.365940 -0.327755 0.671806 8 1 0 1.094540 -0.734170 -1.600771 9 1 0 1.852694 0.325440 -2.823928 10 1 0 3.116579 -1.794273 -2.458958 11 1 0 4.108754 -0.401938 -2.074343 12 1 0 2.660704 -2.249814 -0.108749 13 6 0 3.415823 -1.170050 2.130097 14 1 0 2.454998 -1.671151 2.276898 15 1 0 4.197703 -1.931875 2.171442 16 1 0 3.584563 -0.487145 2.963720 17 6 0 4.782827 0.359075 0.724296 18 1 0 4.774954 1.161996 1.465897 19 1 0 5.625916 -0.295227 0.957137 20 1 0 4.987477 0.801336 -0.252181 21 6 0 2.838903 2.172441 -1.214115 22 1 0 2.252877 2.693630 -1.978771 23 1 0 3.086810 2.855779 -0.405477 24 1 0 3.772647 1.878232 -1.717227 25 6 0 1.905030 1.472997 1.682436 26 1 0 2.077169 1.037795 2.668353 27 1 0 2.591148 2.320623 1.595115 28 6 0 0.438188 1.952408 1.606376 29 1 0 -0.220123 1.119450 1.865277 30 1 0 0.283251 2.729019 2.362659 31 6 0 -0.524432 1.799207 -0.724427 32 1 0 -0.658337 2.313227 -1.676698 33 6 0 0.122417 2.501252 0.246678 34 6 0 0.501403 3.935487 0.015349 35 1 0 1.465740 4.197815 0.458640 36 1 0 0.507479 4.207000 -1.040830 37 1 0 -0.241096 4.572898 0.507186 38 6 0 -1.293473 0.520623 -0.607651 39 1 0 -0.998925 -0.070738 0.263809 40 7 0 6.513506 -3.310380 -0.192913 41 1 0 6.225484 -4.262258 -0.390569 42 1 0 7.154933 -3.045526 -0.932717 43 1 0 7.059155 -3.346969 0.662240 44 1 0 4.404889 -2.094421 -0.305564 45 1 0 -1.108639 -0.094182 -1.496578 46 6 0 -2.814586 0.813798 -0.518655 47 1 0 -3.013560 1.335223 0.422011 48 1 0 -3.084398 1.505871 -1.326633 49 6 0 -3.677932 -0.422115 -0.620353 50 6 0 -3.754744 -1.051241 -1.982874 51 1 0 -2.795164 -1.482771 -2.288770 52 1 0 -4.501496 -1.841087 -2.045817 53 1 0 -4.015362 -0.295581 -2.731276 54 6 0 -4.338451 -0.860717 0.463424 55 1 0 -4.250701 -0.291872 1.387127 56 6 0 -5.219686 -2.057138 0.548506 57 1 0 -4.988228 -2.650290 1.434033 58 1 0 -5.159007 -2.700935 -0.326165 59 17 0 -6.959227 -1.589996 0.723553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3548839 0.0940714 0.0851789 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2025.1012512877 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000083 -0.000087 0.000042 Rot= 1.000000 0.000020 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) = -1298.97288294 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 0.11819265D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499539 0.000524383 -0.000016986 2 6 0.000853579 -0.000078172 0.000152636 3 6 -0.000539891 0.000122304 -0.000138337 4 6 -0.000327293 -0.000018139 0.000244830 5 6 -0.000357519 0.000124169 -0.000128109 6 6 0.000067791 -0.000087491 -0.000148577 7 1 -0.000438012 -0.000262673 -0.000026113 8 1 -0.000133301 -0.000108963 -0.000013444 9 1 -0.000008991 0.000119997 -0.000153220 10 1 0.000002683 0.000026540 0.000031873 11 1 -0.000042461 -0.000009080 0.000020718 12 1 -0.000116246 -0.000018563 0.000024857 13 6 -0.000575342 0.000055223 -0.000625449 14 1 -0.000169492 -0.000108793 -0.000059019 15 1 0.000536437 -0.000463826 0.000065560 16 1 0.000076746 0.000441740 0.000515946 17 6 -0.000601806 0.000174956 -0.000147282 18 1 -0.000036597 0.000006675 0.000066061 19 1 0.000201707 -0.000228899 0.000050381 20 1 0.000026935 -0.000034308 -0.000040382 21 6 0.000285735 0.000912155 -0.001009854 22 1 0.000919924 -0.000881789 0.001436912 23 1 -0.000092295 -0.000404711 -0.000794057 24 1 -0.001407645 0.000498352 0.000641774 25 6 -0.000024132 -0.000027790 0.000260208 26 1 0.000002889 0.000067703 -0.000156444 27 1 -0.000094321 -0.000148856 0.000032586 28 6 -0.000211389 0.000209258 0.000098163 29 1 0.000084541 0.000140086 -0.000081258 30 1 0.000056942 -0.000220178 -0.000170218 31 6 0.000444838 -0.000549548 0.000728276 32 1 0.000002135 0.000183451 -0.000540644 33 6 0.000015912 -0.000238476 -0.000085690 34 6 0.000359072 -0.000519473 0.000334788 35 1 0.000145260 -0.000042849 -0.000044351 36 1 0.000013438 0.000115973 -0.000689137 37 1 -0.000546143 0.000456227 0.000430701 38 6 0.000459059 -0.000380710 -0.000098420 39 1 0.000003015 0.000133089 -0.000214394 40 7 0.000201450 0.000473050 0.000420702 41 1 -0.000226603 -0.000585873 0.000069824 42 1 0.000156524 0.000179294 0.000013255 43 1 -0.000304010 0.000044995 -0.000435231 44 1 -0.000096477 0.000068129 0.000022843 45 1 -0.000078675 0.000144555 0.000194525 46 6 0.000478458 -0.000142635 -0.000077840 47 1 -0.000040733 -0.000001014 -0.000012341 48 1 0.000006175 -0.000033313 0.000004263 49 6 0.000322079 -0.000025359 -0.000077803 50 6 0.000393802 -0.000003681 0.000156917 51 1 0.000153845 -0.000027709 -0.000014590 52 1 -0.000157458 -0.000235081 -0.000021967 53 1 -0.000035353 0.000102174 -0.000007052 54 6 0.000163935 -0.000009220 0.000017403 55 1 -0.000005361 -0.000013700 -0.000010460 56 6 0.000161042 0.000070278 0.000007293 57 1 -0.000018352 0.000020850 -0.000015126 58 1 -0.000002489 0.000016216 0.000031296 59 17 0.000591977 0.000479051 -0.000020793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436912 RMS 0.000337179 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 = 0.18164 NET REACTION COORDINATE UP TO THIS POINT = 29.16880 # 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 3.490688 -0.465180 0.769311 2 6 0 2.154944 0.428035 0.603020 3 6 0 2.146647 0.932110 -0.783886 4 6 0 1.945912 -0.094766 -1.821804 5 6 0 3.239255 -0.981646 -1.737760 6 6 0 3.456361 -1.532426 -0.338805 7 1 0 1.360951 -0.327201 0.671885 8 1 0 1.088063 -0.733613 -1.600175 9 1 0 1.844576 0.327955 -2.823348 10 1 0 3.109916 -1.792234 -2.459927 11 1 0 4.101840 -0.399559 -2.076309 12 1 0 2.656507 -2.248547 -0.109705 13 6 0 3.412992 -1.170373 2.128874 14 1 0 2.450663 -1.668660 2.276829 15 1 0 4.193430 -1.936438 2.166345 16 1 0 3.586630 -0.489337 2.964437 17 6 0 4.778057 0.360063 0.723150 18 1 0 4.771298 1.162346 1.465869 19 1 0 5.621033 -0.295192 0.955544 20 1 0 4.983147 0.802327 -0.253412 21 6 0 2.833624 2.173635 -1.213877 22 1 0 2.249629 2.690386 -1.975827 23 1 0 3.081174 2.858837 -0.409446 24 1 0 3.763748 1.879296 -1.713532 25 6 0 1.904303 1.471232 1.684171 26 1 0 2.075443 1.035284 2.669663 27 1 0 2.591044 2.318194 1.598136 28 6 0 0.437688 1.951926 1.607379 29 1 0 -0.221413 1.119688 1.865094 30 1 0 0.283009 2.727671 2.363346 31 6 0 -0.516965 1.794597 -0.725636 32 1 0 -0.645089 2.306063 -1.681876 33 6 0 0.124789 2.499691 0.247251 34 6 0 0.501730 3.934597 0.016695 35 1 0 1.461881 4.200307 0.467991 36 1 0 0.517038 4.203147 -1.042982 37 1 0 -0.250970 4.571670 0.500921 38 6 0 -1.287623 0.517017 -0.609178 39 1 0 -0.992195 -0.075747 0.260108 40 7 0 6.511427 -3.308494 -0.192243 41 1 0 6.220423 -4.263415 -0.376095 42 1 0 7.152211 -3.053498 -0.936212 43 1 0 7.057139 -3.335969 0.662278 44 1 0 4.400952 -2.092038 -0.308003 45 1 0 -1.104920 -0.095941 -1.498938 46 6 0 -2.808339 0.811891 -0.519094 47 1 0 -3.006961 1.333620 0.421457 48 1 0 -3.077493 1.503966 -1.327345 49 6 0 -3.672842 -0.423287 -0.620304 50 6 0 -3.748809 -1.053789 -1.982180 51 1 0 -2.790133 -1.489312 -2.285883 52 1 0 -4.498530 -1.841129 -2.045889 53 1 0 -4.005341 -0.297535 -2.731566 54 6 0 -4.335306 -0.859961 0.463164 55 1 0 -4.248496 -0.290039 1.386152 56 6 0 -5.217169 -2.055723 0.548929 57 1 0 -4.986154 -2.648033 1.435020 58 1 0 -5.156327 -2.700230 -0.325068 59 17 0 -6.956307 -1.587496 0.723488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3551639 0.0942117 0.0853118 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2026.1239769352 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000189 -0.000108 -0.000012 Rot= 1.000000 0.000023 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) = -1298.97294653 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 0.11900766D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183384 -0.000554939 -0.000083741 2 6 -0.001316891 -0.000129086 0.000021988 3 6 -0.000532791 0.000167198 0.000270284 4 6 -0.000421551 0.000131584 0.000009734 5 6 -0.000340523 0.000171307 -0.000104246 6 6 -0.000652430 0.000445115 -0.000014250 7 1 0.000591192 0.000350666 0.000053836 8 1 0.000070497 0.000036091 -0.000009758 9 1 0.000034316 -0.000086368 0.000101377 10 1 0.000004279 0.000007079 -0.000011261 11 1 -0.000022896 -0.000015211 0.000022471 12 1 0.000080452 0.000004058 0.000006301 13 6 0.000272011 -0.000459408 -0.000208338 14 1 -0.000053555 -0.000066918 0.000010475 15 1 -0.000291801 0.000400008 0.000076773 16 1 -0.000049098 0.000010583 -0.000037358 17 6 -0.000075467 0.000196563 0.000064071 18 1 -0.000011625 -0.000046545 -0.000130922 19 1 0.000019371 -0.000063352 -0.000024005 20 1 -0.000028626 -0.000014345 0.000074293 21 6 -0.000732427 -0.000604589 0.001029188 22 1 -0.000756655 0.000753625 -0.000996271 23 1 0.000114174 0.000230296 0.000531534 24 1 0.001077666 -0.000290315 -0.000706309 25 6 -0.000149185 -0.000036847 0.000118531 26 1 -0.000003134 0.000000614 -0.000007608 27 1 -0.000006139 0.000004891 -0.000012714 28 6 0.000024951 -0.000218626 -0.000035509 29 1 -0.000015322 -0.000071905 0.000021627 30 1 -0.000041745 0.000222692 0.000124086 31 6 0.000566308 -0.000072009 -0.000336630 32 1 0.000002845 -0.000177167 0.000453136 33 6 0.000043860 -0.000090409 -0.000117374 34 6 -0.000768670 0.000708631 -0.000667139 35 1 -0.000233715 -0.000008187 -0.000070081 36 1 -0.000098372 -0.000121044 0.001112012 37 1 0.001066100 -0.000703749 -0.000538564 38 6 0.000352953 0.000024587 -0.000222925 39 1 0.000011034 -0.000093581 0.000231749 40 7 -0.000490900 -0.000440223 -0.000092042 41 1 0.000111733 0.000398761 -0.000037163 42 1 0.000048460 -0.000030178 0.000089283 43 1 0.000160997 0.000174040 0.000116225 44 1 0.000235383 -0.000165891 0.000043564 45 1 0.000007594 -0.000104789 -0.000124824 46 6 0.000420133 -0.000112257 -0.000034954 47 1 0.000004470 0.000016110 0.000002120 48 1 -0.000013256 -0.000041365 0.000039644 49 6 0.000286782 -0.000104149 0.000000866 50 6 0.000329641 -0.000094058 0.000053303 51 1 0.000055901 0.000030928 0.000019652 52 1 -0.000039765 -0.000098654 -0.000012454 53 1 -0.000009307 -0.000000780 -0.000009338 54 6 0.000274065 0.000074241 -0.000082563 55 1 0.000024966 0.000033097 0.000059960 56 6 0.000146861 0.000107813 0.000013953 57 1 0.000004063 -0.000030306 0.000028865 58 1 -0.000029005 -0.000037059 -0.000031427 59 17 0.000558411 0.000483731 -0.000041134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316891 RMS 0.000324299 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 = 0.17992 NET REACTION COORDINATE UP TO THIS POINT = 29.34872 # 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 3.489601 -0.466263 0.768323 2 6 0 2.149861 0.428202 0.604563 3 6 0 2.138480 0.933706 -0.782049 4 6 0 1.939293 -0.093823 -1.820444 5 6 0 3.233600 -0.978656 -1.738923 6 6 0 3.452486 -1.530778 -0.340803 7 1 0 1.359658 -0.327985 0.676168 8 1 0 1.083047 -0.734301 -1.598123 9 1 0 1.835554 0.328603 -2.821637 10 1 0 3.105219 -1.788438 -2.461888 11 1 0 4.094760 -0.394840 -2.077187 12 1 0 2.653504 -2.247497 -0.111143 13 6 0 3.411653 -1.172548 2.126834 14 1 0 2.449409 -1.670645 2.275086 15 1 0 4.191145 -1.937890 2.164608 16 1 0 3.585968 -0.491819 2.962786 17 6 0 4.776065 0.359864 0.722684 18 1 0 4.769090 1.161510 1.465675 19 1 0 5.619297 -0.296666 0.953373 20 1 0 4.980006 0.802594 -0.253696 21 6 0 2.827624 2.174276 -1.212707 22 1 0 2.249346 2.691335 -1.982399 23 1 0 3.071330 2.861634 -0.407866 24 1 0 3.762933 1.877414 -1.705874 25 6 0 1.902227 1.470891 1.686217 26 1 0 2.074128 1.035536 2.671346 27 1 0 2.588834 2.317169 1.598620 28 6 0 0.436348 1.952055 1.608669 29 1 0 -0.223530 1.120275 1.865873 30 1 0 0.280504 2.729583 2.363288 31 6 0 -0.510277 1.790647 -0.727093 32 1 0 -0.638383 2.301964 -1.680898 33 6 0 0.126668 2.498274 0.247160 34 6 0 0.500321 3.933681 0.015623 35 1 0 1.459721 4.202020 0.463276 36 1 0 0.509520 4.204418 -1.038883 37 1 0 -0.246019 4.567213 0.502562 38 6 0 -1.281366 0.513800 -0.611575 39 1 0 -0.985417 -0.080219 0.256909 40 7 0 6.508486 -3.307375 -0.191261 41 1 0 6.219154 -4.264730 -0.364716 42 1 0 7.148500 -3.059573 -0.938321 43 1 0 7.055794 -3.323193 0.663621 44 1 0 4.397672 -2.091755 -0.312276 45 1 0 -1.100587 -0.098152 -1.502425 46 6 0 -2.801630 0.809946 -0.519400 47 1 0 -2.998496 1.331669 0.421560 48 1 0 -3.071295 1.502302 -1.326969 49 6 0 -3.667620 -0.424366 -0.620203 50 6 0 -3.742575 -1.056190 -1.981443 51 1 0 -2.784116 -1.494863 -2.281447 52 1 0 -4.494265 -1.841795 -2.046126 53 1 0 -3.994416 -0.300097 -2.732682 54 6 0 -4.331170 -0.859315 0.463220 55 1 0 -4.243655 -0.288777 1.386041 56 6 0 -5.214374 -2.054276 0.549278 57 1 0 -4.983919 -2.646531 1.435654 58 1 0 -5.154154 -2.699289 -0.324505 59 17 0 -6.953167 -1.584709 0.723379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3553956 0.0943563 0.0854423 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2027.0582379524 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000077 -0.000074 0.000040 Rot= 1.000000 0.000015 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) = -1298.97300926 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 0.12086635D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998945 0.000329737 -0.000046295 2 6 0.000804649 0.000141784 0.000012172 3 6 -0.000600124 0.000095423 0.000045704 4 6 -0.000427579 0.000059733 0.000146951 5 6 -0.000488631 0.000212590 0.000061790 6 6 0.000244174 -0.000276736 -0.000265703 7 1 -0.000311643 -0.000314747 -0.000019882 8 1 -0.000010809 -0.000026108 -0.000000061 9 1 0.000021693 0.000033939 -0.000009615 10 1 -0.000006596 -0.000096873 -0.000065729 11 1 0.000155428 0.000045615 -0.000037606 12 1 -0.000034976 -0.000007979 -0.000018321 13 6 -0.000062021 0.000176241 0.000099411 14 1 -0.000127493 -0.000078671 -0.000007184 15 1 0.000263975 -0.000165237 0.000014774 16 1 -0.000132717 -0.000056250 -0.000106919 17 6 0.000081699 -0.000304892 -0.000083519 18 1 0.000052019 0.000003131 0.000024195 19 1 -0.000200456 0.000285882 -0.000035228 20 1 0.000047736 0.000042916 -0.000000940 21 6 -0.000175347 0.000113852 -0.000174070 22 1 0.000020106 -0.000163720 0.000297936 23 1 0.000028077 -0.000034406 0.000025012 24 1 -0.000081919 0.000058876 -0.000045987 25 6 -0.000224119 -0.000192472 -0.000091692 26 1 -0.000001392 -0.000125581 0.000258964 27 1 0.000213714 0.000234465 0.000008260 28 6 -0.000200349 0.000255207 0.000062231 29 1 -0.000033335 -0.000035419 0.000042433 30 1 0.000031745 -0.000068505 -0.000067552 31 6 0.000499724 -0.000460940 0.000620361 32 1 -0.000039541 0.000391761 -0.000924652 33 6 -0.000023044 -0.000007157 0.000126677 34 6 0.000556904 -0.001467596 0.000611274 35 1 0.000851333 -0.000031043 0.000258147 36 1 0.000071523 0.000301507 -0.001853877 37 1 -0.001522787 0.001021649 0.001002905 38 6 0.000282732 -0.000308793 -0.000048372 39 1 -0.000036755 -0.000074828 0.000117519 40 7 -0.000006220 -0.000285621 0.000491705 41 1 0.000160012 0.000371075 0.000100077 42 1 0.000011818 0.000008058 0.000027677 43 1 -0.000336287 0.000009536 -0.000537553 44 1 -0.000313081 0.000204292 0.000022731 45 1 0.000041038 -0.000075445 -0.000066661 46 6 0.000357510 -0.000167123 0.000061594 47 1 -0.000027564 -0.000011586 -0.000007900 48 1 -0.000028574 0.000060890 -0.000056527 49 6 0.000346858 -0.000037687 0.000039882 50 6 0.000376285 -0.000156493 0.000014317 51 1 0.000011872 0.000007626 -0.000033248 52 1 0.000012405 0.000015269 -0.000003876 53 1 -0.000035118 -0.000053983 0.000029824 54 6 0.000226345 0.000053843 0.000054261 55 1 -0.000033201 -0.000070290 -0.000068965 56 6 0.000181738 0.000099608 0.000030972 57 1 -0.000006679 -0.000000740 -0.000013458 58 1 -0.000000030 0.000015332 0.000014322 59 17 0.000574217 0.000507083 -0.000032685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853877 RMS 0.000335762 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 = 0.18043 NET REACTION COORDINATE UP TO THIS POINT = 29.52916 # 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 3.484074 -0.465672 0.767249 2 6 0 2.149288 0.428167 0.605455 3 6 0 2.131692 0.935649 -0.781650 4 6 0 1.933089 -0.092794 -1.819383 5 6 0 3.228094 -0.976039 -1.740471 6 6 0 3.448830 -1.530151 -0.343379 7 1 0 1.357853 -0.328091 0.677582 8 1 0 1.078191 -0.734746 -1.595670 9 1 0 1.826114 0.329648 -2.820180 10 1 0 3.099209 -1.785306 -2.464496 11 1 0 4.088951 -0.391355 -2.079133 12 1 0 2.650067 -2.247651 -0.114680 13 6 0 3.409983 -1.174308 2.125490 14 1 0 2.447772 -1.673001 2.274797 15 1 0 4.190487 -1.938816 2.160597 16 1 0 3.584038 -0.495211 2.961632 17 6 0 4.772956 0.359100 0.721460 18 1 0 4.766270 1.161020 1.463911 19 1 0 5.615517 -0.295858 0.952564 20 1 0 4.977562 0.802598 -0.254428 21 6 0 2.823630 2.174940 -1.212348 22 1 0 2.251084 2.688094 -1.989234 23 1 0 3.059828 2.865385 -0.407081 24 1 0 3.764210 1.876276 -1.695805 25 6 0 1.900299 1.469782 1.688206 26 1 0 2.067932 1.031456 2.674048 27 1 0 2.589388 2.316031 1.605103 28 6 0 0.434191 1.953262 1.609757 29 1 0 -0.226809 1.122620 1.868524 30 1 0 0.279824 2.732376 2.362823 31 6 0 -0.503320 1.786490 -0.729111 32 1 0 -0.621327 2.292981 -1.691519 33 6 0 0.127136 2.497609 0.247502 34 6 0 0.500153 3.932657 0.016622 35 1 0 1.455318 4.203729 0.477726 36 1 0 0.523900 4.200322 -1.044126 37 1 0 -0.261497 4.565359 0.494124 38 6 0 -1.276105 0.510112 -0.611931 39 1 0 -0.981814 -0.083388 0.258604 40 7 0 6.506433 -3.305647 -0.190378 41 1 0 6.217968 -4.263485 -0.354796 42 1 0 7.147551 -3.066159 -0.938472 43 1 0 7.051412 -3.312919 0.664519 44 1 0 4.393479 -2.089376 -0.315658 45 1 0 -1.095240 -0.104078 -1.501977 46 6 0 -2.796076 0.808433 -0.519503 47 1 0 -2.991362 1.329966 0.421830 48 1 0 -3.065177 1.501477 -1.326847 49 6 0 -3.662951 -0.425179 -0.620030 50 6 0 -3.735927 -1.058788 -1.980583 51 1 0 -2.777311 -1.499810 -2.276780 52 1 0 -4.488150 -1.843407 -2.045842 53 1 0 -3.983875 -0.304098 -2.734239 54 6 0 -4.327556 -0.858702 0.463238 55 1 0 -4.240087 -0.287717 1.385651 56 6 0 -5.211704 -2.052912 0.549536 57 1 0 -4.981469 -2.645192 1.435968 58 1 0 -5.151857 -2.698030 -0.324163 59 17 0 -6.950251 -1.582129 0.723429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3556016 0.0944906 0.0855670 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2027.8145333698 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000056 -0.000143 0.000032 Rot= 1.000000 0.000026 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) = -1298.97305550 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 0.11986824D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749749 -0.000064010 -0.000018690 2 6 -0.000743637 -0.000092218 0.000113659 3 6 -0.000243482 0.000102429 0.000257352 4 6 -0.000599012 0.000039827 0.000004839 5 6 -0.000325468 0.000090920 -0.000226800 6 6 -0.000754797 0.000416270 0.000002558 7 1 -0.000067692 0.000112830 -0.000039429 8 1 0.000046505 0.000009838 0.000000211 9 1 0.000059265 0.000011901 -0.000084744 10 1 0.000067942 0.000073580 0.000078957 11 1 -0.000046919 -0.000060197 0.000022488 12 1 0.000037208 0.000008543 0.000010903 13 6 -0.000561574 -0.000165944 -0.000544562 14 1 0.000095488 -0.000093512 -0.000064180 15 1 0.000149630 -0.000141355 0.000028935 16 1 0.000054895 0.000368559 0.000319976 17 6 -0.000851657 0.000231680 -0.000195774 18 1 0.000012190 0.000115165 0.000156931 19 1 0.000349893 -0.000382317 0.000089505 20 1 0.000004571 -0.000056568 -0.000056134 21 6 -0.000194706 0.000299445 -0.000141595 22 1 0.000208812 -0.000148187 0.000425520 23 1 0.000030137 -0.000213178 -0.000386712 24 1 -0.000494932 0.000188166 0.000164698 25 6 0.000056058 0.000060227 0.000606856 26 1 0.000019555 0.000207851 -0.000438387 27 1 -0.000298473 -0.000343950 0.000008669 28 6 -0.000060762 -0.000041952 0.000224496 29 1 0.000055617 0.000060085 -0.000030016 30 1 0.000021988 -0.000053912 0.000013860 31 6 0.000656925 -0.000030910 -0.001743746 32 1 -0.000052118 -0.000640825 0.001712652 33 6 0.000244320 -0.000170817 -0.000222843 34 6 -0.000478383 0.001320974 -0.000726538 35 1 -0.000861508 -0.000111719 -0.000362236 36 1 -0.000163506 -0.000294836 0.001801380 37 1 0.001430304 -0.000760564 -0.000799039 38 6 0.000485399 -0.000523653 0.000024489 39 1 -0.000068707 0.000290021 -0.000360940 40 7 -0.000462659 0.000501192 -0.000008792 41 1 -0.000275326 -0.000694323 -0.000044439 42 1 0.000283945 0.000253397 -0.000307698 43 1 0.000288058 0.000035576 0.000451254 44 1 0.000353778 -0.000178347 0.000047468 45 1 -0.000100155 0.000231794 0.000298562 46 6 0.000474798 -0.000133701 -0.000084811 47 1 -0.000093896 0.000023104 -0.000002877 48 1 -0.000029061 -0.000013385 0.000004118 49 6 0.000353183 -0.000008799 -0.000041840 50 6 0.000629198 -0.000176864 0.000108520 51 1 -0.000004813 0.000003446 -0.000050431 52 1 -0.000169074 -0.000095096 -0.000012902 53 1 -0.000100841 0.000057524 0.000003460 54 6 0.000170012 0.000013216 0.000022200 55 1 -0.000044627 -0.000016882 -0.000010462 56 6 0.000168260 0.000081112 0.000034559 57 1 -0.000035831 -0.000000921 -0.000012610 58 1 -0.000010069 -0.000001226 0.000007584 59 17 0.000636002 0.000501495 -0.000027433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801380 RMS 0.000395150 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 = 0.18185 NET REACTION COORDINATE UP TO THIS POINT = 29.71100 # 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 3.482390 -0.465396 0.766522 2 6 0 2.145247 0.427351 0.606714 3 6 0 2.125329 0.936978 -0.779685 4 6 0 1.926803 -0.091354 -1.818814 5 6 0 3.222573 -0.973620 -1.741482 6 6 0 3.444961 -1.528418 -0.344795 7 1 0 1.352372 -0.328102 0.678570 8 1 0 1.073045 -0.734561 -1.594901 9 1 0 1.818998 0.331795 -2.819531 10 1 0 3.094418 -1.782604 -2.465511 11 1 0 4.082862 -0.388354 -2.080391 12 1 0 2.646511 -2.245994 -0.115464 13 6 0 3.407664 -1.175312 2.123675 14 1 0 2.445843 -1.673443 2.273079 15 1 0 4.187429 -1.941495 2.157428 16 1 0 3.583846 -0.496804 2.960656 17 6 0 4.769489 0.359739 0.720689 18 1 0 4.765135 1.159985 1.466069 19 1 0 5.612767 -0.297459 0.949148 20 1 0 4.973108 0.804386 -0.255151 21 6 0 2.817706 2.175898 -1.211573 22 1 0 2.246535 2.687358 -1.987835 23 1 0 3.054379 2.867653 -0.409128 24 1 0 3.756817 1.876743 -1.693124 25 6 0 1.898639 1.468179 1.690715 26 1 0 2.067190 1.029820 2.675270 27 1 0 2.587711 2.313233 1.606792 28 6 0 0.433547 1.953162 1.611570 29 1 0 -0.228734 1.123483 1.869902 30 1 0 0.278986 2.732850 2.363698 31 6 0 -0.495281 1.781426 -0.731272 32 1 0 -0.617199 2.289112 -1.686951 33 6 0 0.129782 2.495810 0.247517 34 6 0 0.499689 3.931743 0.015669 35 1 0 1.453753 4.203802 0.473600 36 1 0 0.518448 4.200157 -1.040993 37 1 0 -0.257099 4.563334 0.494223 38 6 0 -1.270474 0.506526 -0.612897 39 1 0 -0.975696 -0.087223 0.256067 40 7 0 6.504108 -3.304104 -0.189812 41 1 0 6.215010 -4.267273 -0.337193 42 1 0 7.141061 -3.073434 -0.946616 43 1 0 7.054298 -3.295518 0.664579 44 1 0 4.390170 -2.088146 -0.318569 45 1 0 -1.091675 -0.106831 -1.503005 46 6 0 -2.790138 0.806945 -0.520018 47 1 0 -2.986035 1.329270 0.420793 48 1 0 -3.058550 1.499598 -1.328129 49 6 0 -3.657692 -0.426204 -0.619914 50 6 0 -3.729988 -1.061428 -1.979823 51 1 0 -2.771794 -1.502502 -2.276565 52 1 0 -4.482544 -1.845874 -2.044238 53 1 0 -3.979065 -0.307738 -2.733769 54 6 0 -4.324521 -0.857840 0.462929 55 1 0 -4.239014 -0.285663 1.384533 56 6 0 -5.209180 -2.051506 0.549798 57 1 0 -4.979538 -2.643283 1.436674 58 1 0 -5.149398 -2.697215 -0.323412 59 17 0 -6.947242 -1.579419 0.723244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558801 0.0946274 0.0856956 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2028.7939002304 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000189 -0.000062 0.000032 Rot= 1.000000 0.000015 -0.000000 -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) = -1298.97312919 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 0.12257255D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816408 -0.000054701 -0.000050598 2 6 -0.000305614 -0.000139259 0.000231068 3 6 -0.000729235 0.000106728 -0.000104045 4 6 -0.000216745 0.000094921 0.000117871 5 6 -0.000364291 0.000272871 -0.000062150 6 6 -0.000117167 0.000021199 -0.000174845 7 1 0.000390776 0.000153035 0.000036366 8 1 -0.000009954 0.000016423 -0.000026716 9 1 0.000017873 -0.000035900 0.000112661 10 1 0.000004474 -0.000067194 -0.000044807 11 1 -0.000015942 -0.000013103 0.000013725 12 1 0.000026061 0.000001373 0.000016975 13 6 0.000358482 -0.000188928 -0.000157611 14 1 -0.000264190 -0.000153432 -0.000017890 15 1 -0.000053358 0.000150894 0.000064635 16 1 -0.000055949 0.000060622 0.000061048 17 6 0.000300424 0.000086254 0.000120314 18 1 -0.000033702 -0.000204715 -0.000273476 19 1 -0.000217048 0.000205756 -0.000084022 20 1 -0.000017801 -0.000015377 0.000166464 21 6 -0.000416952 -0.000350730 0.000525957 22 1 -0.000455210 0.000400012 -0.000498088 23 1 0.000138469 0.000165725 0.000362442 24 1 0.000568665 -0.000151829 -0.000390099 25 6 -0.000180953 -0.000139068 -0.000082479 26 1 -0.000003106 -0.000056881 0.000165425 27 1 0.000093624 0.000097374 -0.000037415 28 6 -0.000141606 -0.000016397 -0.000112844 29 1 0.000018716 0.000024152 -0.000033502 30 1 0.000000131 0.000085270 0.000004809 31 6 0.000433969 -0.000656359 0.001767306 32 1 -0.000054700 0.000559250 -0.001376437 33 6 -0.000120949 -0.000222862 -0.000158589 34 6 -0.000138638 -0.000614746 0.000288522 35 1 0.000444792 0.000112108 0.000112058 36 1 0.000075803 0.000103005 -0.000723129 37 1 -0.000396336 0.000226772 0.000340732 38 6 0.000442470 -0.000026687 -0.000228693 39 1 -0.000008415 -0.000044209 0.000161404 40 7 0.000571079 -0.000878690 0.000381149 41 1 0.000640033 0.001480042 0.000236291 42 1 -0.000646487 -0.000363971 0.000922543 43 1 -0.000728712 -0.000137790 -0.001442651 44 1 -0.000030545 -0.000012325 -0.000011973 45 1 -0.000054394 -0.000087244 -0.000051660 46 6 0.000475874 -0.000077185 -0.000103772 47 1 0.000025360 0.000016225 -0.000002998 48 1 -0.000012641 -0.000070904 0.000066556 49 6 0.000244543 -0.000146971 0.000011295 50 6 0.000393564 -0.000222371 0.000198825 51 1 0.000099182 -0.000032280 -0.000017543 52 1 -0.000099882 -0.000121060 0.000006321 53 1 -0.000077943 0.000198543 -0.000122023 54 6 0.000285212 0.000052357 -0.000169136 55 1 0.000037614 0.000081484 0.000104308 56 6 0.000149876 0.000067337 0.000006543 57 1 -0.000007705 -0.000013074 0.000008656 58 1 -0.000025501 -0.000027887 -0.000012035 59 17 0.000581014 0.000504399 -0.000041042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767306 RMS 0.000351561 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 = 0.17602 NET REACTION COORDINATE UP TO THIS POINT = 29.88702 # 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 3.478201 -0.465322 0.765540 2 6 0 2.142411 0.427056 0.608245 3 6 0 2.117145 0.938484 -0.778822 4 6 0 1.920090 -0.090484 -1.817752 5 6 0 3.216785 -0.970787 -1.742878 6 6 0 3.440954 -1.527450 -0.347025 7 1 0 1.351713 -0.328843 0.682283 8 1 0 1.067663 -0.735151 -1.593046 9 1 0 1.809141 0.332369 -2.817826 10 1 0 3.089370 -1.778990 -2.467930 11 1 0 4.075741 -0.383799 -2.081596 12 1 0 2.642841 -2.245493 -0.117896 13 6 0 3.405777 -1.177396 2.121937 14 1 0 2.443476 -1.675541 2.271128 15 1 0 4.185365 -1.943374 2.154216 16 1 0 3.582538 -0.500348 2.960487 17 6 0 4.766420 0.359526 0.719643 18 1 0 4.761248 1.159342 1.464440 19 1 0 5.609540 -0.297328 0.946737 20 1 0 4.968755 0.804801 -0.255748 21 6 0 2.812163 2.176286 -1.210976 22 1 0 2.245471 2.687560 -1.992078 23 1 0 3.046318 2.869825 -0.408793 24 1 0 3.754247 1.874559 -1.686875 25 6 0 1.896945 1.467584 1.692335 26 1 0 2.065136 1.029871 2.677257 27 1 0 2.586180 2.312235 1.607674 28 6 0 0.432138 1.953612 1.612713 29 1 0 -0.231154 1.124862 1.870954 30 1 0 0.277683 2.734692 2.363611 31 6 0 -0.489365 1.777576 -0.731162 32 1 0 -0.604900 2.282078 -1.692996 33 6 0 0.131359 2.494645 0.247965 34 6 0 0.498721 3.930829 0.015890 35 1 0 1.451326 4.207122 0.474867 36 1 0 0.518154 4.198507 -1.041245 37 1 0 -0.260629 4.560163 0.493371 38 6 0 -1.263958 0.503062 -0.614207 39 1 0 -0.969261 -0.091334 0.254521 40 7 0 6.501519 -3.302371 -0.188082 41 1 0 6.216085 -4.260664 -0.340517 42 1 0 7.140352 -3.069225 -0.937682 43 1 0 7.047250 -3.298549 0.663266 44 1 0 4.385964 -2.087580 -0.322056 45 1 0 -1.086275 -0.109742 -1.504780 46 6 0 -2.783039 0.804670 -0.520894 47 1 0 -2.977858 1.327824 0.419680 48 1 0 -3.051163 1.496848 -1.329175 49 6 0 -3.651850 -0.427688 -0.619986 50 6 0 -3.723523 -1.064630 -1.979115 51 1 0 -2.765578 -1.509233 -2.273688 52 1 0 -4.478619 -1.847475 -2.043669 53 1 0 -3.969220 -0.310341 -2.734416 54 6 0 -4.320261 -0.856945 0.462770 55 1 0 -4.234773 -0.283320 1.383706 56 6 0 -5.206126 -2.049810 0.550414 57 1 0 -4.977117 -2.640956 1.437885 58 1 0 -5.146598 -2.696411 -0.322165 59 17 0 -6.943840 -1.576323 0.723107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3561335 0.0947820 0.0858366 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.8232490696 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000099 -0.000093 -0.000046 Rot= 1.000000 0.000011 0.000003 -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) = -1298.97318347 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 0.12274426D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019543 -0.000032201 -0.000012962 2 6 0.000095178 0.000161206 -0.000070254 3 6 -0.000476786 0.000155688 0.000311837 4 6 -0.000453093 -0.000106206 0.000193354 5 6 -0.000424545 0.000180341 0.000011290 6 6 -0.000240038 0.000095665 -0.000150203 7 1 -0.000311196 -0.000196405 -0.000020873 8 1 0.000011342 -0.000029322 0.000006052 9 1 0.000063893 0.000093295 -0.000152319 10 1 -0.000002438 -0.000063981 -0.000042793 11 1 0.000106424 0.000012808 -0.000013899 12 1 -0.000010452 -0.000004579 -0.000007596 13 6 -0.000085397 0.000014611 -0.000009280 14 1 -0.000026312 -0.000107638 0.000022424 15 1 0.000054996 0.000005306 0.000003532 16 1 -0.000114447 -0.000019033 -0.000170690 17 6 -0.000435909 -0.000114866 -0.000128135 18 1 0.000080904 0.000089530 0.000100551 19 1 0.000037004 -0.000017176 0.000050384 20 1 0.000069859 0.000057903 -0.000072083 21 6 -0.000314995 -0.000014391 0.000034757 22 1 -0.000111503 0.000025273 0.000008822 23 1 0.000083620 0.000004351 0.000148819 24 1 0.000106544 0.000002976 -0.000178139 25 6 -0.000255244 -0.000096703 0.000020747 26 1 0.000020032 -0.000091005 0.000131879 27 1 0.000163917 0.000178264 0.000006078 28 6 -0.000115205 0.000110860 0.000140822 29 1 0.000004259 -0.000027966 0.000021857 30 1 0.000025027 -0.000033946 -0.000029514 31 6 0.000647629 -0.000064911 -0.001156264 32 1 -0.000014028 -0.000200373 0.000652509 33 6 0.000065021 0.000121630 0.000244428 34 6 -0.000010860 -0.000393277 0.000021962 35 1 0.000326759 -0.000089329 0.000115055 36 1 0.000030742 0.000096083 -0.000509844 37 1 -0.000435932 0.000258765 0.000272527 38 6 0.000222970 -0.000309443 0.000057704 39 1 -0.000070188 -0.000032766 0.000095343 40 7 -0.001661279 0.001916308 -0.000311345 41 1 -0.000924476 -0.002548417 -0.000467378 42 1 0.001070354 0.000606766 -0.001691540 43 1 0.001356557 0.000117978 0.002562386 44 1 -0.000028165 0.000107732 0.000013833 45 1 0.000028490 -0.000040508 -0.000050842 46 6 0.000325964 -0.000153739 0.000023412 47 1 -0.000038532 -0.000003823 0.000001325 48 1 -0.000041680 0.000050413 -0.000041803 49 6 0.000274363 -0.000166325 0.000038384 50 6 0.000383930 -0.000350584 -0.000101568 51 1 -0.000257884 0.000140937 0.000062093 52 1 0.000179550 0.000201929 -0.000006649 53 1 0.000004428 -0.000138175 0.000073555 54 6 0.000256293 0.000061666 -0.000053067 55 1 -0.000003548 -0.000020104 0.000009069 56 6 0.000176355 0.000110011 0.000044648 57 1 -0.000005395 -0.000014396 0.000005357 58 1 -0.000020980 -0.000014439 -0.000008550 59 17 0.000598563 0.000517730 -0.000049205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562386 RMS 0.000435579 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 = 0.18175 NET REACTION COORDINATE UP TO THIS POINT = 30.06877 # 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 3.475356 -0.465671 0.764613 2 6 0 2.139832 0.426936 0.609432 3 6 0 2.110420 0.939810 -0.777444 4 6 0 1.914471 -0.090075 -1.816530 5 6 0 3.211901 -0.968249 -1.744048 6 6 0 3.437605 -1.526392 -0.349226 7 1 0 1.348274 -0.328882 0.684752 8 1 0 1.063032 -0.736316 -1.591733 9 1 0 1.801644 0.334197 -2.816482 10 1 0 3.084751 -1.775799 -2.470277 11 1 0 4.069936 -0.379706 -2.082661 12 1 0 2.639469 -2.244683 -0.120441 13 6 0 3.404125 -1.179717 2.120057 14 1 0 2.442165 -1.679261 2.269280 15 1 0 4.184156 -1.944523 2.151547 16 1 0 3.579804 -0.503086 2.958065 17 6 0 4.763347 0.359374 0.719219 18 1 0 4.758494 1.158435 1.464606 19 1 0 5.606349 -0.297492 0.946132 20 1 0 4.966458 0.806185 -0.255592 21 6 0 2.808627 2.176435 -1.209960 22 1 0 2.246463 2.687092 -1.996308 23 1 0 3.038762 2.871205 -0.406994 24 1 0 3.754252 1.872487 -1.679648 25 6 0 1.895020 1.467138 1.693884 26 1 0 2.061521 1.028142 2.679054 27 1 0 2.585713 2.311404 1.610552 28 6 0 0.430437 1.954725 1.613867 29 1 0 -0.233643 1.126803 1.872746 30 1 0 0.276790 2.737039 2.363480 31 6 0 -0.481538 1.773118 -0.733703 32 1 0 -0.592356 2.275283 -1.697175 33 6 0 0.132036 2.494032 0.248294 34 6 0 0.497150 3.930456 0.016475 35 1 0 1.447258 4.209232 0.481667 36 1 0 0.522965 4.196605 -1.043207 37 1 0 -0.269433 4.557555 0.489920 38 6 0 -1.258754 0.499585 -0.614552 39 1 0 -0.965702 -0.093883 0.256049 40 7 0 6.498895 -3.300636 -0.188326 41 1 0 6.218418 -4.271268 -0.315580 42 1 0 7.131375 -3.079078 -0.952190 43 1 0 7.053094 -3.269805 0.665425 44 1 0 4.382520 -2.086237 -0.326007 45 1 0 -1.081164 -0.115611 -1.503973 46 6 0 -2.777599 0.803176 -0.521534 47 1 0 -2.971331 1.326913 0.418939 48 1 0 -3.044967 1.495169 -1.330315 49 6 0 -3.647530 -0.428721 -0.620036 50 6 0 -3.718158 -1.067052 -1.978547 51 1 0 -2.760145 -1.511269 -2.270867 52 1 0 -4.471826 -1.850123 -2.042998 53 1 0 -3.962651 -0.314317 -2.735360 54 6 0 -4.316489 -0.856327 0.462789 55 1 0 -4.229593 -0.281974 1.383535 56 6 0 -5.203594 -2.048383 0.551077 57 1 0 -4.975083 -2.639000 1.439078 58 1 0 -5.144386 -2.695736 -0.321009 59 17 0 -6.941103 -1.573678 0.722973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3563364 0.0949094 0.0859534 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.5009095636 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000050 -0.000087 0.000070 Rot= 1.000000 0.000031 0.000009 -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) = -1298.97322748 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 0.12265734D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215282 0.000074753 -0.000103953 2 6 -0.000255407 -0.000154970 0.000080752 3 6 -0.000394433 0.000148835 0.000038909 4 6 -0.000614433 0.000227521 -0.000195888 5 6 -0.000427077 0.000125142 -0.000219959 6 6 -0.000376082 0.000099142 -0.000133684 7 1 0.000003068 0.000030383 -0.000068015 8 1 0.000121435 0.000072632 -0.000009822 9 1 0.000068738 -0.000142139 0.000165721 10 1 0.000078748 0.000035429 0.000085911 11 1 0.000083511 -0.000047819 -0.000013791 12 1 0.000070791 0.000003264 0.000003021 13 6 -0.000592054 -0.000058929 -0.000376241 14 1 0.000150200 0.000006991 -0.000051363 15 1 0.000297971 -0.000215795 0.000013423 16 1 -0.000000548 0.000260909 0.000334034 17 6 -0.000303485 -0.000034385 -0.000252094 18 1 0.000039172 0.000160550 0.000202920 19 1 0.000121082 -0.000064683 0.000022129 20 1 -0.000011626 -0.000101011 0.000057004 21 6 -0.000276356 0.000208674 -0.000369100 22 1 0.000278941 -0.000334255 0.000600103 23 1 0.000083700 -0.000103202 -0.000212180 24 1 -0.000484386 0.000200352 0.000121707 25 6 -0.000010327 -0.000070716 0.000366714 26 1 0.000010773 0.000082930 -0.000125319 27 1 -0.000068674 -0.000073313 0.000034818 28 6 -0.000129503 0.000029990 0.000156270 29 1 0.000010909 -0.000010281 0.000025071 30 1 0.000012009 -0.000024333 0.000014724 31 6 0.000628441 -0.000216805 -0.000521887 32 1 -0.000089883 -0.000202591 0.000612842 33 6 0.000111450 -0.000138705 -0.000184103 34 6 -0.000198884 0.000505007 -0.000609716 35 1 -0.000377420 -0.000128676 -0.000153974 36 1 -0.000103322 -0.000100827 0.000999197 37 1 0.000584450 -0.000274448 -0.000392671 38 6 0.000482501 -0.000475906 0.000003437 39 1 -0.000065318 0.000187063 -0.000215832 40 7 0.001192787 -0.002181925 0.001406902 41 1 0.001113874 0.003081231 0.000419465 42 1 -0.000835069 -0.000480050 0.001228162 43 1 -0.001621966 -0.000311755 -0.002953717 44 1 0.000089853 -0.000027199 0.000059668 45 1 -0.000083219 0.000143156 0.000190282 46 6 0.000431512 -0.000170779 -0.000116159 47 1 -0.000102499 0.000004036 -0.000021368 48 1 -0.000054809 0.000028089 0.000008804 49 6 0.000427740 0.000039000 -0.000105774 50 6 0.000518870 0.000019194 0.000135523 51 1 0.000141169 -0.000061112 -0.000076279 52 1 -0.000251914 -0.000153621 -0.000014456 53 1 -0.000091692 0.000026101 -0.000002218 54 6 0.000172961 0.000065273 0.000233865 55 1 -0.000111994 -0.000165186 -0.000163280 56 6 0.000208434 0.000129910 0.000100823 57 1 -0.000028934 -0.000011018 -0.000018038 58 1 -0.000012716 0.000011768 0.000007614 59 17 0.000654223 0.000529107 -0.000048930 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081231 RMS 0.000491834 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 = 0.18108 NET REACTION COORDINATE UP TO THIS POINT = 30.24985 # 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 3.471393 -0.465248 0.763871 2 6 0 2.136694 0.426470 0.610249 3 6 0 2.103711 0.941766 -0.776456 4 6 0 1.908211 -0.088091 -1.816426 5 6 0 3.206268 -0.965719 -1.745468 6 6 0 3.433288 -1.524998 -0.351023 7 1 0 1.344242 -0.328843 0.685027 8 1 0 1.058296 -0.735621 -1.590948 9 1 0 1.794052 0.335453 -2.815945 10 1 0 3.079279 -1.773277 -2.471559 11 1 0 4.064596 -0.377381 -2.084480 12 1 0 2.636019 -2.244126 -0.122363 13 6 0 3.401680 -1.180846 2.118603 14 1 0 2.441024 -1.681237 2.268252 15 1 0 4.182818 -1.945656 2.147469 16 1 0 3.577884 -0.505830 2.958568 17 6 0 4.759939 0.359091 0.718386 18 1 0 4.757974 1.156578 1.466862 19 1 0 5.603326 -0.299219 0.941894 20 1 0 4.961288 0.807790 -0.255903 21 6 0 2.802826 2.177651 -1.209439 22 1 0 2.241684 2.686294 -1.994634 23 1 0 3.033393 2.873260 -0.408131 24 1 0 3.747151 1.873486 -1.677326 25 6 0 1.893356 1.465292 1.696794 26 1 0 2.058139 1.024295 2.681442 27 1 0 2.585670 2.308840 1.615846 28 6 0 0.429387 1.955069 1.615759 29 1 0 -0.235973 1.128246 1.875205 30 1 0 0.276172 2.738578 2.364137 31 6 0 -0.474043 1.767899 -0.735259 32 1 0 -0.585609 2.269683 -1.696407 33 6 0 0.133820 2.492362 0.248587 34 6 0 0.497287 3.928740 0.015014 35 1 0 1.446208 4.207168 0.481098 36 1 0 0.522127 4.195937 -1.042079 37 1 0 -0.268472 4.555308 0.487520 38 6 0 -1.253277 0.495608 -0.614615 39 1 0 -0.961369 -0.097121 0.256431 40 7 0 6.497347 -3.298657 -0.186252 41 1 0 6.213729 -4.262112 -0.314868 42 1 0 7.125602 -3.077635 -0.952067 43 1 0 7.054099 -3.272322 0.659645 44 1 0 4.378617 -2.083914 -0.327769 45 1 0 -1.076761 -0.120562 -1.503171 46 6 0 -2.771869 0.801671 -0.522587 47 1 0 -2.966512 1.326630 0.416998 48 1 0 -3.038185 1.493076 -1.332419 49 6 0 -3.642304 -0.429719 -0.620103 50 6 0 -3.711862 -1.069964 -1.977719 51 1 0 -2.754122 -1.516238 -2.268751 52 1 0 -4.467222 -1.852003 -2.041708 53 1 0 -3.955069 -0.318256 -2.735911 54 6 0 -4.313011 -0.855447 0.462580 55 1 0 -4.228459 -0.280036 1.382273 56 6 0 -5.200554 -2.046887 0.551778 57 1 0 -4.972762 -2.636772 1.440419 58 1 0 -5.141465 -2.695110 -0.319618 59 17 0 -6.937654 -1.570681 0.722778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3566228 0.0950529 0.0860914 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.5235264487 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000172 -0.000114 -0.000012 Rot= 1.000000 -0.000008 -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) = -1298.97331778 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 0.12370946D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260653 0.000087174 -0.000021176 2 6 -0.000297832 -0.000074500 0.000230565 3 6 -0.000629767 0.000102123 0.000141983 4 6 -0.000161810 -0.000093675 0.000217525 5 6 -0.000304950 0.000215396 -0.000100655 6 6 -0.000249823 0.000165978 -0.000096113 7 1 0.000159959 0.000090772 0.000036844 8 1 -0.000025585 -0.000005470 -0.000005788 9 1 0.000013417 0.000087841 -0.000113752 10 1 0.000017260 0.000008583 0.000005848 11 1 -0.000089075 -0.000048192 0.000041826 12 1 -0.000010511 -0.000011811 0.000022153 13 6 0.000229477 -0.000162167 -0.000178460 14 1 -0.000280962 -0.000198940 -0.000033676 15 1 -0.000035984 0.000097109 0.000088804 16 1 -0.000008348 0.000094965 -0.000040693 17 6 -0.000063993 0.000177020 0.000158743 18 1 -0.000035111 -0.000246226 -0.000282703 19 1 -0.000132998 0.000073588 -0.000048586 20 1 0.000017829 -0.000011344 0.000092332 21 6 -0.000365777 -0.000248642 0.000642458 22 1 -0.000409388 0.000423286 -0.000505032 23 1 0.000111784 0.000085094 0.000200929 24 1 0.000489936 -0.000140848 -0.000380976 25 6 -0.000020905 -0.000021738 0.000175959 26 1 -0.000010435 0.000090170 -0.000197765 27 1 -0.000182205 -0.000218333 -0.000036009 28 6 -0.000101390 0.000062391 0.000003140 29 1 0.000028664 0.000040015 -0.000036921 30 1 0.000008035 0.000015386 -0.000026962 31 6 0.000468077 -0.000547097 0.001131276 32 1 -0.000033623 0.000289883 -0.000748007 33 6 -0.000034323 -0.000291782 -0.000344572 34 6 -0.000097430 -0.000232740 0.000530935 35 1 0.000062056 0.000122707 -0.000032100 36 1 0.000072523 -0.000001293 -0.000492055 37 1 -0.000067568 0.000080484 0.000123077 38 6 0.000398409 -0.000202936 -0.000060755 39 1 -0.000025560 0.000075656 -0.000050182 40 7 -0.000019183 0.001818178 -0.001102149 41 1 -0.000493983 -0.001649924 -0.000154975 42 1 -0.000316390 -0.000034341 0.000344812 43 1 0.000681201 -0.000034310 0.001007396 44 1 0.000099232 -0.000073402 -0.000058291 45 1 -0.000072247 0.000036827 0.000063587 46 6 0.000454124 -0.000092096 -0.000144186 47 1 0.000004316 0.000015328 0.000013620 48 1 -0.000017577 -0.000054039 0.000050660 49 6 0.000271893 -0.000072383 -0.000006688 50 6 0.000361843 -0.000289626 0.000067513 51 1 -0.000018347 0.000004311 -0.000015350 52 1 -0.000022216 -0.000010388 -0.000007462 53 1 -0.000046707 0.000071851 -0.000015048 54 6 0.000223661 0.000012434 -0.000127245 55 1 0.000031667 0.000072500 0.000098821 56 6 0.000145993 0.000059730 0.000038414 57 1 -0.000008576 -0.000014526 -0.000000997 58 1 -0.000021159 -0.000017867 -0.000010887 59 17 0.000621035 0.000523854 -0.000053005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818178 RMS 0.000314130 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 = 0.17464 NET REACTION COORDINATE UP TO THIS POINT = 30.42449 # 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 3.467773 -0.464720 0.763068 2 6 0 2.132987 0.425552 0.612108 3 6 0 2.095396 0.942910 -0.774820 4 6 0 1.902360 -0.087629 -1.815274 5 6 0 3.201133 -0.962937 -1.746385 6 6 0 3.429881 -1.523703 -0.352818 7 1 0 1.341929 -0.330025 0.688758 8 1 0 1.053462 -0.736712 -1.590131 9 1 0 1.786195 0.337157 -2.814475 10 1 0 3.075452 -1.769612 -2.473475 11 1 0 4.058032 -0.372806 -2.084866 12 1 0 2.632808 -2.243259 -0.124268 13 6 0 3.399666 -1.182998 2.116664 14 1 0 2.438356 -1.684278 2.265242 15 1 0 4.180773 -1.947343 2.144895 16 1 0 3.575722 -0.508486 2.957289 17 6 0 4.756199 0.359742 0.718025 18 1 0 4.753186 1.155919 1.466324 19 1 0 5.599305 -0.298853 0.940563 20 1 0 4.957511 0.809500 -0.255636 21 6 0 2.797928 2.177567 -1.208183 22 1 0 2.240798 2.687905 -1.997601 23 1 0 3.027758 2.874232 -0.407291 24 1 0 3.744370 1.870080 -1.672343 25 6 0 1.891014 1.464414 1.698235 26 1 0 2.056680 1.025115 2.682520 27 1 0 2.582645 2.306856 1.614932 28 6 0 0.427829 1.956131 1.617155 29 1 0 -0.239270 1.131037 1.877817 30 1 0 0.275692 2.741993 2.363576 31 6 0 -0.467469 1.763226 -0.735007 32 1 0 -0.573481 2.261614 -1.701452 33 6 0 0.135792 2.491005 0.248529 34 6 0 0.496016 3.928040 0.015042 35 1 0 1.443289 4.211129 0.481170 36 1 0 0.521865 4.193016 -1.043725 37 1 0 -0.272047 4.553030 0.485954 38 6 0 -1.247168 0.491850 -0.614650 39 1 0 -0.956086 -0.100540 0.256576 40 7 0 6.494166 -3.296859 -0.186572 41 1 0 6.214418 -4.266811 -0.301937 42 1 0 7.112154 -3.075776 -0.958850 43 1 0 7.062047 -3.259768 0.653920 44 1 0 4.375219 -2.083139 -0.330923 45 1 0 -1.071366 -0.124541 -1.502698 46 6 0 -2.765180 0.799481 -0.523940 47 1 0 -2.960171 1.325992 0.414762 48 1 0 -3.030531 1.489712 -1.334927 49 6 0 -3.636520 -0.431351 -0.620363 50 6 0 -3.706083 -1.073569 -1.977171 51 1 0 -2.749019 -1.522161 -2.267517 52 1 0 -4.463070 -1.854292 -2.040532 53 1 0 -3.947874 -0.322075 -2.736187 54 6 0 -4.308735 -0.854663 0.462319 55 1 0 -4.224615 -0.277625 1.381280 56 6 0 -5.197388 -2.045311 0.552478 57 1 0 -4.970324 -2.634541 1.441771 58 1 0 -5.138619 -2.694544 -0.318220 59 17 0 -6.933965 -1.567104 0.722419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3569076 0.0952098 0.0862345 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.5290200767 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000112 -0.000077 -0.000063 Rot= 1.000000 0.000026 0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97338140 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 0.12379732D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134026 -0.000243174 -0.000073752 2 6 0.000021900 0.000176159 -0.000058980 3 6 -0.000400262 0.000182557 0.000185909 4 6 -0.000496656 0.000094533 -0.000069115 5 6 -0.000342507 0.000165871 -0.000022684 6 6 -0.000265044 0.000102464 -0.000110326 7 1 -0.000217287 -0.000168440 -0.000020634 8 1 0.000030827 0.000000693 -0.000009233 9 1 0.000048575 -0.000057674 0.000067901 10 1 -0.000007240 -0.000072989 -0.000048558 11 1 0.000107771 0.000035265 -0.000027887 12 1 0.000024967 0.000015848 0.000001427 13 6 -0.000404288 -0.000016748 -0.000057008 14 1 0.000205236 0.000052659 0.000001844 15 1 0.000131176 -0.000036164 0.000009431 16 1 -0.000094831 -0.000025103 -0.000044335 17 6 -0.000260599 -0.000204966 -0.000257577 18 1 0.000090492 0.000244315 0.000229580 19 1 0.000003553 0.000037837 0.000034998 20 1 0.000013654 -0.000007721 0.000003223 21 6 -0.000297926 0.000072857 -0.000327802 22 1 0.000116821 -0.000239184 0.000367320 23 1 0.000086524 -0.000003998 0.000102680 24 1 -0.000192183 0.000098267 -0.000053358 25 6 -0.000366479 -0.000132936 -0.000102023 26 1 0.000023266 -0.000160301 0.000327824 27 1 0.000320922 0.000335685 0.000006449 28 6 -0.000189237 0.000120703 0.000173241 29 1 0.000056818 0.000058061 -0.000054461 30 1 0.000046067 -0.000139780 -0.000102770 31 6 0.000517293 -0.000138449 -0.001486945 32 1 -0.000016292 -0.000301295 0.000842001 33 6 0.000073939 0.000211067 0.000628223 34 6 -0.000087161 -0.000120189 -0.000607006 35 1 0.000202334 -0.000055485 0.000121325 36 1 -0.000028480 0.000005233 0.000254272 37 1 -0.000143143 0.000009072 0.000011884 38 6 0.000216497 -0.000231254 0.000106815 39 1 -0.000042879 -0.000038110 0.000095773 40 7 -0.000615789 -0.000902615 0.001393385 41 1 0.000611377 0.001366476 -0.000177844 42 1 0.000257859 -0.000252640 -0.000839154 43 1 -0.000387060 -0.000102984 -0.000292491 44 1 -0.000027265 0.000078680 0.000002208 45 1 0.000026105 -0.000044776 -0.000087009 46 6 0.000283621 -0.000104187 -0.000033598 47 1 -0.000003935 -0.000006602 -0.000007008 48 1 -0.000016074 0.000013963 -0.000000104 49 6 0.000232468 -0.000152557 -0.000014927 50 6 0.000347913 -0.000271323 0.000024062 51 1 -0.000108487 0.000073003 0.000037675 52 1 0.000057044 0.000060792 -0.000001024 53 1 -0.000010828 -0.000006588 -0.000011029 54 6 0.000236168 0.000042750 -0.000021334 55 1 0.000015098 -0.000023687 -0.000007901 56 6 0.000167325 0.000087455 0.000050249 57 1 -0.000016495 0.000002206 -0.000005214 58 1 -0.000017340 0.000001646 0.000003332 59 17 0.000616184 0.000515807 -0.000049943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486945 RMS 0.000287693 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 = 0.18513 NET REACTION COORDINATE UP TO THIS POINT = 30.60962 # 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 3.464291 -0.465375 0.762243 2 6 0 2.130099 0.425867 0.613247 3 6 0 2.088296 0.944813 -0.773580 4 6 0 1.895984 -0.086237 -1.814728 5 6 0 3.195486 -0.960163 -1.747809 6 6 0 3.425544 -1.522423 -0.354990 7 1 0 1.337831 -0.329412 0.690548 8 1 0 1.048270 -0.736853 -1.589756 9 1 0 1.778678 0.338829 -2.813546 10 1 0 3.069869 -1.766627 -2.475572 11 1 0 4.052119 -0.369246 -2.086245 12 1 0 2.629169 -2.242641 -0.126459 13 6 0 3.397157 -1.184816 2.115009 14 1 0 2.437686 -1.688029 2.263683 15 1 0 4.179558 -1.947716 2.141910 16 1 0 3.571798 -0.511284 2.955845 17 6 0 4.753011 0.359018 0.717458 18 1 0 4.752134 1.154304 1.467959 19 1 0 5.596233 -0.299706 0.938058 20 1 0 4.953345 0.810903 -0.255369 21 6 0 2.793204 2.178156 -1.207625 22 1 0 2.237370 2.688137 -1.996154 23 1 0 3.024004 2.874435 -0.406738 24 1 0 3.738606 1.869441 -1.670600 25 6 0 1.889221 1.463916 1.700406 26 1 0 2.051991 1.022031 2.685221 27 1 0 2.583585 2.305995 1.619965 28 6 0 0.426155 1.956756 1.618358 29 1 0 -0.240909 1.131717 1.877180 30 1 0 0.273929 2.741522 2.364605 31 6 0 -0.458479 1.757524 -0.738082 32 1 0 -0.563614 2.254879 -1.702675 33 6 0 0.136126 2.490252 0.249686 34 6 0 0.494491 3.927147 0.015022 35 1 0 1.440231 4.211693 0.484860 36 1 0 0.522097 4.192477 -1.042999 37 1 0 -0.277274 4.549917 0.484174 38 6 0 -1.241351 0.487581 -0.615060 39 1 0 -0.952325 -0.103742 0.257964 40 7 0 6.492169 -3.294680 -0.184495 41 1 0 6.212935 -4.262539 -0.292785 42 1 0 7.102266 -3.083427 -0.970053 43 1 0 7.067601 -3.250690 0.649854 44 1 0 4.371269 -2.081113 -0.334509 45 1 0 -1.066415 -0.131324 -1.501936 46 6 0 -2.759094 0.797800 -0.525003 47 1 0 -2.953393 1.325342 0.413245 48 1 0 -3.023601 1.487509 -1.336658 49 6 0 -3.631659 -0.432530 -0.620579 50 6 0 -3.700657 -1.076359 -1.976596 51 1 0 -2.743961 -1.526703 -2.264551 52 1 0 -4.458446 -1.856043 -2.039927 53 1 0 -3.939882 -0.325589 -2.737280 54 6 0 -4.304269 -0.854134 0.462358 55 1 0 -4.218919 -0.276344 1.380938 56 6 0 -5.194270 -2.043814 0.553391 57 1 0 -4.968062 -2.632327 1.443361 58 1 0 -5.135887 -2.693976 -0.316628 59 17 0 -6.930385 -1.563853 0.722274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571492 0.0953561 0.0863724 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.4251879258 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000138 -0.000143 -0.000004 Rot= 1.000000 -0.000006 -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) = -1298.97344419 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 0.12371969D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346450 0.000333389 -0.000025130 2 6 -0.000204299 -0.000254537 0.000004664 3 6 -0.000604412 0.000065499 0.000087914 4 6 -0.000227552 0.000023234 0.000069714 5 6 -0.000384841 0.000119923 -0.000128942 6 6 -0.000109016 0.000005408 -0.000160093 7 1 0.000131591 0.000077428 0.000000255 8 1 0.000033379 0.000035622 0.000015860 9 1 -0.000010365 0.000010696 -0.000004624 10 1 0.000047462 0.000062215 0.000058154 11 1 -0.000008927 -0.000030288 0.000002320 12 1 -0.000015843 -0.000021206 -0.000020682 13 6 -0.000065374 -0.000184628 -0.000397482 14 1 -0.000253726 -0.000133275 -0.000024725 15 1 0.000204000 -0.000096269 0.000086429 16 1 0.000043677 0.000252518 0.000276009 17 6 -0.000295758 0.000247902 0.000121791 18 1 -0.000045680 -0.000146306 -0.000145968 19 1 0.000103555 -0.000116461 -0.000003264 20 1 0.000013906 -0.000017487 -0.000026916 21 6 -0.000325671 -0.000159624 0.000508896 22 1 -0.000307264 0.000275875 -0.000310107 23 1 0.000078518 0.000073186 0.000128322 24 1 0.000339946 -0.000087184 -0.000302578 25 6 0.000146443 -0.000078154 0.000417539 26 1 -0.000008853 0.000175328 -0.000307113 27 1 -0.000271649 -0.000243863 0.000017632 28 6 0.000036390 -0.000149114 -0.000061454 29 1 -0.000110880 -0.000172284 0.000132768 30 1 -0.000072946 0.000307541 0.000195849 31 6 0.000585578 -0.000195789 0.001239671 32 1 0.000023449 0.000205712 -0.000486135 33 6 -0.000041430 -0.000385301 -0.000886455 34 6 -0.000142180 0.000057038 0.000273671 35 1 -0.000197333 -0.000033262 -0.000092006 36 1 0.000025863 -0.000002305 -0.000095018 37 1 0.000177720 -0.000063953 -0.000103058 38 6 0.000379656 -0.000334895 -0.000076132 39 1 0.000002094 0.000087514 -0.000125771 40 7 0.001240573 0.001633691 -0.001780357 41 1 -0.000432704 -0.001224219 0.000239260 42 1 -0.001044261 -0.000157389 0.001850149 43 1 0.000104056 -0.000144693 -0.000231290 44 1 -0.000035605 0.000006797 0.000018773 45 1 -0.000045838 0.000091625 0.000137637 46 6 0.000387173 -0.000176160 -0.000112509 47 1 -0.000034933 -0.000008261 -0.000000800 48 1 -0.000016195 0.000027042 -0.000015524 49 6 0.000360624 0.000005329 -0.000067562 50 6 0.000339518 -0.000085987 0.000004703 51 1 0.000015587 -0.000004982 -0.000025067 52 1 -0.000048415 -0.000005704 -0.000004391 53 1 -0.000025642 -0.000051232 0.000048435 54 6 0.000183313 0.000040743 0.000147394 55 1 -0.000061420 -0.000100742 -0.000094477 56 6 0.000197288 0.000116599 0.000087763 57 1 -0.000010401 -0.000010762 -0.000005366 58 1 -0.000004617 0.000003430 -0.000001706 59 17 0.000609123 0.000535031 -0.000048872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850149 RMS 0.000352441 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 = 0.18332 NET REACTION COORDINATE UP TO THIS POINT = 30.79294 # 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 3.460058 -0.464152 0.761662 2 6 0 2.126682 0.424885 0.614492 3 6 0 2.080325 0.946549 -0.772275 4 6 0 1.890088 -0.085204 -1.813867 5 6 0 3.190258 -0.957134 -1.749056 6 6 0 3.422060 -1.520760 -0.356939 7 1 0 1.334532 -0.330259 0.692401 8 1 0 1.043803 -0.737213 -1.587835 9 1 0 1.769589 0.339997 -2.812245 10 1 0 3.065569 -1.762961 -2.477376 11 1 0 4.045994 -0.365040 -2.087701 12 1 0 2.625783 -2.241635 -0.129344 13 6 0 3.395365 -1.186836 2.113315 14 1 0 2.436015 -1.691658 2.261318 15 1 0 4.179272 -1.949053 2.138089 16 1 0 3.569907 -0.514716 2.956723 17 6 0 4.748933 0.359892 0.717216 18 1 0 4.749175 1.152642 1.469786 19 1 0 5.592270 -0.301162 0.934313 20 1 0 4.948124 0.813804 -0.255071 21 6 0 2.788297 2.178776 -1.206323 22 1 0 2.235089 2.689463 -1.997634 23 1 0 3.018395 2.875766 -0.405407 24 1 0 3.735023 1.867865 -1.666877 25 6 0 1.886959 1.461890 1.703265 26 1 0 2.048875 1.019730 2.687270 27 1 0 2.581288 2.303224 1.623789 28 6 0 0.424688 1.957650 1.620316 29 1 0 -0.245059 1.134875 1.882788 30 1 0 0.273469 2.747630 2.363375 31 6 0 -0.451803 1.752515 -0.737727 32 1 0 -0.551750 2.247137 -1.705810 33 6 0 0.138699 2.487999 0.248701 34 6 0 0.493843 3.925343 0.013072 35 1 0 1.437510 4.212121 0.485031 36 1 0 0.523390 4.189412 -1.045342 37 1 0 -0.279910 4.546729 0.479648 38 6 0 -1.235843 0.483629 -0.614599 39 1 0 -0.947546 -0.106995 0.258633 40 7 0 6.489895 -3.293043 -0.184961 41 1 0 6.213297 -4.266550 -0.281096 42 1 0 7.090989 -3.079929 -0.970421 43 1 0 7.073305 -3.242974 0.643459 44 1 0 4.367648 -2.078647 -0.337030 45 1 0 -1.061006 -0.135817 -1.500421 46 6 0 -2.753046 0.795957 -0.526320 47 1 0 -2.947767 1.324915 0.411021 48 1 0 -3.015630 1.485077 -1.339348 49 6 0 -3.626547 -0.433573 -0.620877 50 6 0 -3.694393 -1.079442 -1.975919 51 1 0 -2.737972 -1.532371 -2.261250 52 1 0 -4.453602 -1.857848 -2.038996 53 1 0 -3.930847 -0.329946 -2.738522 54 6 0 -4.300381 -0.853241 0.462179 55 1 0 -4.215924 -0.274537 1.379873 56 6 0 -5.191089 -2.042092 0.554361 57 1 0 -4.965684 -2.629583 1.445207 58 1 0 -5.132695 -2.693367 -0.314779 59 17 0 -6.926880 -1.560512 0.721891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3574546 0.0955057 0.0865143 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.4364704501 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000105 -0.000103 0.000008 Rot= 1.000000 0.000023 0.000003 -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) = -1298.97350261 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 0.12416616D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136160 -0.000263861 -0.000093512 2 6 -0.000290207 0.000072144 0.000230720 3 6 -0.000342672 0.000148553 0.000176477 4 6 -0.000456501 0.000052087 0.000084768 5 6 -0.000239702 0.000234755 -0.000065483 6 6 -0.000476996 0.000293482 -0.000072501 7 1 0.000052091 0.000004712 0.000017585 8 1 0.000020860 -0.000027720 -0.000017446 9 1 0.000055341 0.000019841 -0.000038773 10 1 -0.000005447 -0.000050143 -0.000029523 11 1 0.000006718 -0.000007559 0.000019512 12 1 0.000082239 0.000028768 0.000039415 13 6 -0.000061274 -0.000071726 0.000055031 14 1 0.000070850 -0.000001939 -0.000017356 15 1 -0.000098071 0.000146067 0.000050178 16 1 -0.000089082 -0.000136515 -0.000296218 17 6 0.000066226 -0.000284566 -0.000119930 18 1 0.000053867 0.000057852 0.000003670 19 1 -0.000253437 0.000286398 -0.000029778 20 1 0.000007056 0.000001158 0.000110065 21 6 -0.000270480 0.000059384 -0.000036325 22 1 0.000021500 -0.000041154 0.000193200 23 1 0.000062184 -0.000063838 -0.000048639 24 1 -0.000114696 0.000057777 -0.000053033 25 6 -0.000336109 -0.000009137 -0.000056411 26 1 0.000027114 -0.000078784 0.000097726 27 1 0.000095875 0.000042110 -0.000062212 28 6 -0.000284910 0.000424002 0.000296042 29 1 0.000172990 0.000244872 -0.000162388 30 1 0.000130655 -0.000486382 -0.000341803 31 6 0.000294557 -0.000576882 -0.001122058 32 1 -0.000070512 -0.000163694 0.000311958 33 6 0.000161850 0.000191751 0.000929041 34 6 0.000138756 -0.000170025 -0.000027343 35 1 -0.000024122 0.000060879 -0.000037011 36 1 0.000028572 -0.000013285 0.000007476 37 1 -0.000101811 0.000024651 0.000016432 38 6 0.000304250 -0.000151093 0.000053338 39 1 -0.000031485 -0.000049138 0.000124743 40 7 -0.001764218 -0.001834486 0.002281053 41 1 0.000607401 0.001836237 -0.000306119 42 1 0.001149554 0.000034996 -0.002067241 43 1 -0.000112811 0.000084840 0.000163693 44 1 0.000190514 -0.000156441 0.000005768 45 1 -0.000007356 -0.000042462 -0.000125009 46 6 0.000346020 -0.000034783 -0.000098870 47 1 -0.000035066 0.000014410 0.000010171 48 1 -0.000031958 -0.000065222 0.000073172 49 6 0.000260054 -0.000062690 0.000003301 50 6 0.000374001 -0.000281400 0.000033165 51 1 -0.000062524 0.000025079 -0.000015578 52 1 -0.000017921 0.000012407 -0.000016666 53 1 -0.000038698 0.000027709 0.000013362 54 6 0.000239044 0.000034128 -0.000096017 55 1 0.000007326 0.000061669 0.000070067 56 6 0.000143338 0.000055717 0.000057684 57 1 -0.000009013 -0.000014215 -0.000004828 58 1 -0.000021664 -0.000024615 -0.000018206 59 17 0.000614095 0.000525318 -0.000052532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281053 RMS 0.000397911 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 = 0.18333 NET REACTION COORDINATE UP TO THIS POINT = 30.97627 # 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 3.457290 -0.464492 0.760469 2 6 0 2.123429 0.424071 0.616080 3 6 0 2.073299 0.947807 -0.770593 4 6 0 1.884765 -0.084220 -1.813046 5 6 0 3.185884 -0.954122 -1.750455 6 6 0 3.418893 -1.519351 -0.359161 7 1 0 1.332888 -0.331661 0.695713 8 1 0 1.039815 -0.738068 -1.587471 9 1 0 1.762495 0.342142 -2.810962 10 1 0 3.061786 -1.759102 -2.480043 11 1 0 4.040437 -0.360234 -2.088433 12 1 0 2.623198 -2.240613 -0.131295 13 6 0 3.393135 -1.188749 2.111019 14 1 0 2.434530 -1.695414 2.257884 15 1 0 4.177587 -1.949413 2.135794 16 1 0 3.565759 -0.517106 2.953971 17 6 0 4.746055 0.359836 0.716438 18 1 0 4.746312 1.151584 1.470104 19 1 0 5.589376 -0.299565 0.932181 20 1 0 4.943744 0.816304 -0.254660 21 6 0 2.783506 2.179071 -1.205257 22 1 0 2.231182 2.691586 -1.995245 23 1 0 3.016280 2.875371 -0.404898 24 1 0 3.728658 1.866144 -1.666071 25 6 0 1.884729 1.461252 1.704065 26 1 0 2.047059 1.019945 2.688251 27 1 0 2.579573 2.301480 1.622681 28 6 0 0.423160 1.959057 1.621873 29 1 0 -0.247648 1.137914 1.884565 30 1 0 0.274556 2.748367 2.363985 31 6 0 -0.443560 1.746932 -0.739615 32 1 0 -0.539678 2.238601 -1.709458 33 6 0 0.139092 2.487463 0.250362 34 6 0 0.492885 3.924549 0.013382 35 1 0 1.434541 4.214637 0.486687 36 1 0 0.524134 4.187020 -1.045763 37 1 0 -0.284264 4.544590 0.477400 38 6 0 -1.230346 0.479688 -0.614456 39 1 0 -0.944107 -0.110083 0.260555 40 7 0 6.488005 -3.291422 -0.182137 41 1 0 6.206154 -4.259991 -0.268136 42 1 0 7.073772 -3.089620 -0.990976 43 1 0 7.089437 -3.233386 0.633638 44 1 0 4.364715 -2.078257 -0.339585 45 1 0 -1.056219 -0.141988 -1.499231 46 6 0 -2.747321 0.794536 -0.527561 47 1 0 -2.942335 1.325253 0.408760 48 1 0 -3.008615 1.482142 -1.341992 49 6 0 -3.621832 -0.434527 -0.621077 50 6 0 -3.689294 -1.082354 -1.975331 51 1 0 -2.733762 -1.538338 -2.259044 52 1 0 -4.450381 -1.858960 -2.038224 53 1 0 -3.922983 -0.333396 -2.739279 54 6 0 -4.296949 -0.852271 0.461949 55 1 0 -4.213025 -0.272001 1.378826 56 6 0 -5.188446 -2.040572 0.555160 57 1 0 -4.963546 -2.626961 1.446832 58 1 0 -5.130007 -2.692996 -0.313126 59 17 0 -6.923864 -1.557706 0.721667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3577081 0.0956390 0.0866372 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.3251572916 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000125 -0.000083 -0.000127 Rot= 1.000000 0.000000 -0.000015 -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) = -1298.97355205 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 0.12371188D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228276 0.000032801 0.000014841 2 6 0.000130227 0.000216035 -0.000155161 3 6 -0.000646066 0.000044672 0.000161773 4 6 -0.000423828 0.000086214 -0.000044872 5 6 -0.000383569 0.000129403 -0.000113210 6 6 -0.000056986 -0.000105285 -0.000114014 7 1 -0.000311850 -0.000191224 -0.000057882 8 1 0.000025322 -0.000002976 0.000000432 9 1 0.000068707 -0.000058482 0.000053458 10 1 0.000054373 0.000004614 0.000043262 11 1 0.000120538 -0.000008294 -0.000021088 12 1 -0.000043568 -0.000012427 -0.000036934 13 6 -0.000389869 -0.000200003 -0.000316094 14 1 0.000064228 0.000042335 -0.000009365 15 1 0.000256453 -0.000146327 0.000055707 16 1 0.000006818 0.000183878 0.000246588 17 6 -0.000608577 0.000345770 -0.000039825 18 1 0.000012237 0.000061121 0.000044670 19 1 0.000336250 -0.000300107 0.000051382 20 1 0.000068588 -0.000008804 -0.000078999 21 6 -0.000332635 -0.000113951 0.000223912 22 1 -0.000158025 0.000058086 -0.000081464 23 1 0.000068900 0.000055355 0.000158501 24 1 0.000210599 -0.000013612 -0.000235137 25 6 -0.000183470 -0.000177983 0.000080790 26 1 0.000005403 -0.000068367 0.000203582 27 1 0.000235824 0.000268929 0.000032760 28 6 -0.000135262 -0.000254275 0.000020059 29 1 0.000007697 -0.000051727 -0.000028270 30 1 -0.000067779 0.000247422 0.000200775 31 6 0.000687470 -0.000030941 0.000148778 32 1 -0.000028565 -0.000061825 0.000326852 33 6 -0.000058526 -0.000289603 -0.000588084 34 6 -0.000363371 0.000056442 -0.000364244 35 1 0.000098865 0.000016180 0.000128108 36 1 -0.000027913 -0.000034119 0.000270397 37 1 0.000159851 -0.000089376 -0.000143963 38 6 0.000334410 -0.000411014 0.000073520 39 1 -0.000041876 0.000106612 -0.000126927 40 7 0.002574083 0.002845110 -0.002801373 41 1 -0.000444660 -0.001826060 0.000299468 42 1 -0.001940768 -0.000593744 0.003303677 43 1 -0.000308823 -0.000319862 -0.000745305 44 1 -0.000152144 0.000184733 -0.000038652 45 1 -0.000056145 0.000090345 0.000099063 46 6 0.000404362 -0.000172988 -0.000100408 47 1 -0.000013853 -0.000004071 -0.000002091 48 1 -0.000049415 0.000049203 -0.000007386 49 6 0.000254315 -0.000104319 -0.000007867 50 6 0.000406616 -0.000286133 0.000046900 51 1 -0.000084858 0.000063037 0.000021954 52 1 -0.000021891 0.000028370 -0.000006888 53 1 -0.000041466 0.000029855 -0.000005345 54 6 0.000256305 0.000100079 -0.000065629 55 1 -0.000002138 -0.000001834 0.000033163 56 6 0.000193209 0.000117438 0.000065937 57 1 -0.000008525 -0.000034131 0.000003563 58 1 -0.000027009 -0.000015333 -0.000016065 59 17 0.000600055 0.000525157 -0.000061329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303677 RMS 0.000522350 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 = 0.18158 NET REACTION COORDINATE UP TO THIS POINT = 31.15785 # 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 3.453676 -0.464523 0.760430 2 6 0 2.120606 0.424834 0.617365 3 6 0 2.066053 0.949506 -0.769193 4 6 0 1.878788 -0.083362 -1.812101 5 6 0 3.180991 -0.951049 -1.751311 6 6 0 3.415219 -1.518037 -0.360747 7 1 0 1.327507 -0.330151 0.697402 8 1 0 1.035389 -0.739028 -1.586021 9 1 0 1.754471 0.342865 -2.809637 10 1 0 3.058277 -1.755392 -2.481661 11 1 0 4.035105 -0.355877 -2.088781 12 1 0 2.619952 -2.240251 -0.134103 13 6 0 3.390937 -1.190952 2.109881 14 1 0 2.433999 -1.700055 2.255639 15 1 0 4.177402 -1.950176 2.133310 16 1 0 3.561912 -0.520507 2.954319 17 6 0 4.742304 0.360275 0.716752 18 1 0 4.744039 1.149875 1.472779 19 1 0 5.586151 -0.301454 0.928957 20 1 0 4.939118 0.819086 -0.253658 21 6 0 2.779302 2.179319 -1.204268 22 1 0 2.227843 2.692791 -1.994023 23 1 0 3.013124 2.875080 -0.403516 24 1 0 3.723850 1.865029 -1.665214 25 6 0 1.883378 1.460890 1.707101 26 1 0 2.041577 1.016328 2.691673 27 1 0 2.581217 2.300755 1.629954 28 6 0 0.421792 1.959579 1.622607 29 1 0 -0.248987 1.138289 1.882748 30 1 0 0.271347 2.748808 2.364474 31 6 0 -0.435873 1.741299 -0.740691 32 1 0 -0.530142 2.230932 -1.710433 33 6 0 0.140733 2.486025 0.249850 34 6 0 0.490958 3.923637 0.011917 35 1 0 1.430465 4.216749 0.489472 36 1 0 0.524108 4.185633 -1.046475 37 1 0 -0.289475 4.541357 0.473176 38 6 0 -1.224743 0.475228 -0.614167 39 1 0 -0.940084 -0.113592 0.261718 40 7 0 6.485585 -3.289240 -0.184073 41 1 0 6.203913 -4.263889 -0.255304 42 1 0 7.063997 -3.091480 -0.990575 43 1 0 7.091986 -3.226766 0.626091 44 1 0 4.361733 -2.074631 -0.343664 45 1 0 -1.051014 -0.148029 -1.497626 46 6 0 -2.741195 0.792720 -0.529020 47 1 0 -2.936048 1.325073 0.406403 48 1 0 -3.000821 1.479670 -1.344676 49 6 0 -3.617132 -0.435520 -0.621428 50 6 0 -3.683523 -1.085876 -1.974502 51 1 0 -2.729112 -1.547935 -2.253297 52 1 0 -4.448971 -1.858693 -2.038218 53 1 0 -3.910038 -0.337007 -2.741224 54 6 0 -4.292968 -0.851033 0.461903 55 1 0 -4.208289 -0.269585 1.378172 56 6 0 -5.185417 -2.038622 0.556245 57 1 0 -4.961210 -2.624135 1.448722 58 1 0 -5.127079 -2.692196 -0.311213 59 17 0 -6.920657 -1.554581 0.721287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3579678 0.0957821 0.0867717 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2036.2369670243 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000141 -0.000167 0.000060 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) = -1298.97362185 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 0.12363093D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454726 0.000228697 -0.000157207 2 6 -0.000393359 -0.000581175 0.000241381 3 6 -0.000515538 0.000163410 0.000025019 4 6 -0.000304459 0.000016769 0.000139779 5 6 -0.000335642 0.000284755 -0.000051815 6 6 -0.000231281 0.000245444 -0.000279433 7 1 0.000400609 0.000240111 0.000012738 8 1 0.000049179 0.000018959 -0.000003102 9 1 0.000039995 0.000031744 -0.000048924 10 1 0.000018999 -0.000060371 -0.000013219 11 1 0.000002302 -0.000046312 0.000020871 12 1 0.000076738 -0.000017406 0.000037701 13 6 0.000047158 -0.000215898 -0.000327851 14 1 -0.000229592 -0.000079743 0.000025821 15 1 0.000064531 0.000042457 0.000066609 16 1 0.000014509 0.000145549 0.000151866 17 6 -0.000004995 -0.000224095 -0.000059431 18 1 0.000044086 -0.000013310 -0.000001273 19 1 -0.000156826 0.000233765 -0.000012056 20 1 -0.000005097 -0.000037746 0.000067935 21 6 -0.000355228 -0.000041076 0.000248509 22 1 -0.000174060 0.000165938 -0.000144430 23 1 0.000066085 0.000027061 0.000062882 24 1 0.000193035 -0.000035794 -0.000173695 25 6 0.000089939 -0.000058297 0.000478045 26 1 0.000017524 0.000227895 -0.000444475 27 1 -0.000398554 -0.000358931 -0.000014334 28 6 0.000149984 0.000061245 -0.000115363 29 1 -0.000159542 -0.000269346 0.000183824 30 1 -0.000062256 0.000251239 0.000108477 31 6 0.000535195 -0.000437711 0.000510552 32 1 -0.000064657 0.000215784 -0.000414870 33 6 0.000054679 -0.000072439 -0.000157558 34 6 0.000120392 -0.000045584 0.000402244 35 1 -0.000321155 -0.000076763 -0.000203901 36 1 0.000078342 0.000044257 -0.000209234 37 1 0.000052929 -0.000057504 -0.000068874 38 6 0.000364260 -0.000286018 0.000014910 39 1 -0.000033180 0.000037875 -0.000015462 40 7 -0.002077307 -0.002229573 0.001752435 41 1 0.000691634 0.002190099 -0.000344756 42 1 0.001057000 -0.000044656 -0.001871747 43 1 0.000221226 0.000200252 0.000514954 44 1 0.000048788 -0.000163421 0.000112737 45 1 -0.000053334 0.000065716 0.000010765 46 6 0.000399436 -0.000131346 -0.000119145 47 1 -0.000049794 -0.000012099 0.000004776 48 1 -0.000045019 -0.000008443 0.000035661 49 6 0.000332652 -0.000033306 -0.000018956 50 6 0.000368117 -0.000339674 -0.000136250 51 1 -0.000271397 0.000120955 0.000024012 52 1 0.000171665 0.000233838 -0.000021188 53 1 -0.000013511 -0.000179713 0.000153210 54 6 0.000215366 0.000101232 0.000066396 55 1 -0.000068795 -0.000074979 -0.000061747 56 6 0.000195036 0.000114936 0.000091492 57 1 -0.000017310 -0.000013552 -0.000016622 58 1 -0.000011109 0.000001327 -0.000006329 59 17 0.000626335 0.000534972 -0.000052355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229573 RMS 0.000409359 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 = 0.17971 NET REACTION COORDINATE UP TO THIS POINT = 31.33756 # 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 3.449901 -0.463177 0.759087 2 6 0 2.117641 0.422609 0.618907 3 6 0 2.058124 0.951081 -0.768083 4 6 0 1.873500 -0.081985 -1.811986 5 6 0 3.176496 -0.947594 -1.753154 6 6 0 3.412300 -1.515793 -0.363521 7 1 0 1.326184 -0.332552 0.699905 8 1 0 1.031556 -0.739577 -1.586276 9 1 0 1.747265 0.345444 -2.809065 10 1 0 3.054285 -1.751647 -2.484214 11 1 0 4.029843 -0.351297 -2.090538 12 1 0 2.617741 -2.238867 -0.136983 13 6 0 3.389349 -1.192745 2.107408 14 1 0 2.432657 -1.703873 2.252368 15 1 0 4.177553 -1.950422 2.129293 16 1 0 3.559145 -0.523833 2.954317 17 6 0 4.739160 0.360919 0.716076 18 1 0 4.743219 1.147839 1.475623 19 1 0 5.583342 -0.300872 0.924264 20 1 0 4.933568 0.823465 -0.253012 21 6 0 2.773912 2.180225 -1.203016 22 1 0 2.223809 2.695828 -1.993147 23 1 0 3.009055 2.875129 -0.401534 24 1 0 3.718523 1.864270 -1.663564 25 6 0 1.880867 1.458422 1.709251 26 1 0 2.040200 1.015764 2.692857 27 1 0 2.577187 2.297548 1.630726 28 6 0 0.420283 1.960277 1.624679 29 1 0 -0.253585 1.141439 1.890005 30 1 0 0.271498 2.755969 2.362579 31 6 0 -0.429194 1.736528 -0.740796 32 1 0 -0.518298 2.223421 -1.713948 33 6 0 0.142667 2.484011 0.249630 34 6 0 0.490189 3.921837 0.010875 35 1 0 1.426692 4.218107 0.490638 36 1 0 0.526858 4.182068 -1.048680 37 1 0 -0.293986 4.537659 0.468311 38 6 0 -1.219717 0.471736 -0.613805 39 1 0 -0.935872 -0.116558 0.262405 40 7 0 6.483740 -3.288551 -0.181019 41 1 0 6.200691 -4.258462 -0.244284 42 1 0 7.052926 -3.103779 -1.003147 43 1 0 7.101911 -3.216674 0.621486 44 1 0 4.358349 -2.073135 -0.345967 45 1 0 -1.046618 -0.151934 -1.496621 46 6 0 -2.735534 0.791167 -0.530007 47 1 0 -2.930560 1.324670 0.404652 48 1 0 -2.993693 1.477313 -1.346710 49 6 0 -3.612447 -0.436269 -0.621592 50 6 0 -3.677821 -1.088783 -1.973728 51 1 0 -2.725200 -1.556701 -2.248005 52 1 0 -4.446837 -1.857442 -2.038567 53 1 0 -3.897540 -0.340841 -2.742828 54 6 0 -4.289496 -0.849785 0.461761 55 1 0 -4.205749 -0.267272 1.377162 56 6 0 -5.182425 -2.036798 0.557018 57 1 0 -4.958677 -2.621441 1.450164 58 1 0 -5.123951 -2.691190 -0.309769 59 17 0 -6.917419 -1.551669 0.721075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3582418 0.0959190 0.0869016 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2037.1643306471 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000087 -0.000071 -0.000077 Rot= 1.000000 0.000013 -0.000006 -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) = -1298.97367862 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 0.12396194D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077041 -0.000339180 0.000088054 2 6 -0.000309000 0.000530663 -0.000125203 3 6 -0.000428703 0.000045900 0.000363599 4 6 -0.000467055 0.000116947 -0.000038991 5 6 -0.000244487 0.000185983 -0.000195077 6 6 -0.000283896 0.000074431 0.000035236 7 1 -0.000131285 -0.000127155 -0.000022610 8 1 0.000031188 0.000008924 -0.000017619 9 1 0.000065766 -0.000070705 0.000063275 10 1 0.000043232 0.000042358 0.000054809 11 1 0.000005163 -0.000033937 0.000002900 12 1 -0.000022433 0.000029069 0.000010286 13 6 -0.000114616 -0.000169866 0.000045409 14 1 0.000137751 0.000046378 -0.000012198 15 1 -0.000064518 0.000077454 0.000049953 16 1 -0.000058651 -0.000089268 -0.000289914 17 6 -0.000292390 0.000357031 0.000114854 18 1 -0.000037378 -0.000172433 -0.000263851 19 1 -0.000005634 -0.000057425 -0.000020009 20 1 0.000065326 -0.000004523 0.000083416 21 6 -0.000266097 0.000050021 0.000093024 22 1 0.000016714 -0.000060129 0.000156314 23 1 0.000028644 -0.000045878 -0.000089442 24 1 -0.000065277 0.000039185 -0.000054063 25 6 -0.000509208 -0.000003180 -0.000297166 26 1 0.000030092 -0.000236214 0.000405706 27 1 0.000355128 0.000286095 -0.000077096 28 6 -0.000511534 0.000510608 0.000565962 29 1 0.000281796 0.000402267 -0.000253610 30 1 0.000216101 -0.000785304 -0.000449277 31 6 0.000436713 -0.000645023 -0.001237089 32 1 -0.000136977 -0.000115788 0.000435716 33 6 0.000192330 0.000082320 0.000909188 34 6 -0.000084517 -0.000060932 -0.000433804 35 1 0.000061602 0.000035691 0.000085990 36 1 -0.000031895 -0.000036315 0.000339094 37 1 0.000052955 -0.000042038 -0.000105625 38 6 0.000336645 -0.000226355 0.000055886 39 1 -0.000044274 -0.000043052 0.000115426 40 7 0.001958087 0.002350786 -0.001447888 41 1 -0.000597626 -0.001900053 0.000492423 42 1 -0.000901434 -0.000015025 0.001915223 43 1 -0.000569690 -0.000328370 -0.000910665 44 1 0.000105615 0.000012509 -0.000013787 45 1 -0.000004154 -0.000049267 -0.000129720 46 6 0.000348722 -0.000071611 -0.000064845 47 1 -0.000070430 0.000024623 0.000036520 48 1 -0.000074441 0.000030402 0.000015530 49 6 0.000255439 -0.000079119 -0.000004800 50 6 0.000496965 -0.000324674 0.000041603 51 1 -0.000132107 0.000065973 -0.000028202 52 1 -0.000021894 0.000061296 -0.000002233 53 1 -0.000056520 -0.000000760 0.000037113 54 6 0.000216106 0.000071062 -0.000073493 55 1 -0.000014546 0.000027322 0.000058686 56 6 0.000159361 0.000097486 0.000074923 57 1 -0.000020407 -0.000027938 -0.000010656 58 1 -0.000027755 -0.000026485 -0.000022255 59 17 0.000626346 0.000525214 -0.000054930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350786 RMS 0.000420983 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 = 0.18137 NET REACTION COORDINATE UP TO THIS POINT = 31.51894 # 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 3.447776 -0.464107 0.758699 2 6 0 2.113522 0.423343 0.619675 3 6 0 2.051396 0.952557 -0.766207 4 6 0 1.868583 -0.081037 -1.810741 5 6 0 3.172575 -0.944487 -1.754083 6 6 0 3.409735 -1.514830 -0.365192 7 1 0 1.323460 -0.332698 0.702186 8 1 0 1.027900 -0.740253 -1.585359 9 1 0 1.740522 0.346585 -2.807349 10 1 0 3.051941 -1.747295 -2.486407 11 1 0 4.024721 -0.346301 -2.090605 12 1 0 2.615639 -2.238553 -0.139223 13 6 0 3.387223 -1.194929 2.105770 14 1 0 2.431500 -1.707725 2.249491 15 1 0 4.175991 -1.951277 2.127696 16 1 0 3.555185 -0.526062 2.951693 17 6 0 4.735755 0.361498 0.715983 18 1 0 4.737996 1.146832 1.475300 19 1 0 5.580104 -0.300051 0.922578 20 1 0 4.929516 0.825993 -0.252033 21 6 0 2.769266 2.180747 -1.201807 22 1 0 2.218840 2.698083 -1.989792 23 1 0 3.007228 2.875111 -0.401093 24 1 0 3.711801 1.863413 -1.664175 25 6 0 1.878424 1.458689 1.709988 26 1 0 2.036874 1.014682 2.694144 27 1 0 2.576774 2.296849 1.631247 28 6 0 0.418249 1.961753 1.626436 29 1 0 -0.255359 1.143566 1.889411 30 1 0 0.271945 2.752917 2.365291 31 6 0 -0.419809 1.729767 -0.743610 32 1 0 -0.506614 2.214483 -1.716724 33 6 0 0.142375 2.483459 0.251646 34 6 0 0.489135 3.920610 0.010062 35 1 0 1.423028 4.218636 0.494761 36 1 0 0.529375 4.179685 -1.049149 37 1 0 -0.298606 4.535762 0.462854 38 6 0 -1.214337 0.467029 -0.613732 39 1 0 -0.933367 -0.120275 0.264773 40 7 0 6.482167 -3.286388 -0.182263 41 1 0 6.189870 -4.260747 -0.224124 42 1 0 7.044167 -3.114054 -1.008516 43 1 0 7.105710 -3.211028 0.612361 44 1 0 4.357106 -2.070693 -0.349589 45 1 0 -1.042600 -0.159884 -1.495221 46 6 0 -2.729978 0.790010 -0.530953 47 1 0 -2.924925 1.324836 0.403055 48 1 0 -2.987076 1.475418 -1.348539 49 6 0 -3.607878 -0.436970 -0.621591 50 6 0 -3.672293 -1.091882 -1.972698 51 1 0 -2.721547 -1.564713 -2.244100 52 1 0 -4.444821 -1.856804 -2.037928 53 1 0 -3.886915 -0.344729 -2.743704 54 6 0 -4.286383 -0.848483 0.461640 55 1 0 -4.203842 -0.264493 1.376215 56 6 0 -5.179816 -2.035104 0.557744 57 1 0 -4.956504 -2.619037 1.451470 58 1 0 -5.121342 -2.690389 -0.308419 59 17 0 -6.914476 -1.548788 0.720804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3584969 0.0960520 0.0870236 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2038.0587078024 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000169 -0.000180 0.000014 Rot= 1.000000 0.000022 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) = -1298.97373491 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 0.12341435D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766620 0.000329767 -0.000284273 2 6 0.000578732 -0.000218252 0.000250496 3 6 -0.000839569 0.000168057 -0.000059249 4 6 -0.000293276 -0.000084620 -0.000042028 5 6 -0.000364605 0.000253756 0.000002744 6 6 -0.000033815 0.000127184 -0.000252473 7 1 -0.000302926 -0.000185962 -0.000040798 8 1 0.000041922 0.000007526 0.000019486 9 1 0.000058963 0.000012609 -0.000040896 10 1 0.000015274 -0.000103459 -0.000030470 11 1 0.000129612 -0.000005719 -0.000002327 12 1 0.000038762 -0.000037563 -0.000001976 13 6 -0.000295200 -0.000215548 -0.000422395 14 1 -0.000018399 0.000027032 0.000020937 15 1 0.000221527 -0.000121015 0.000075755 16 1 0.000050479 0.000220762 0.000366112 17 6 -0.000453539 -0.000165687 -0.000318685 18 1 0.000112425 0.000363977 0.000406926 19 1 0.000235331 -0.000081445 0.000088078 20 1 0.000024765 -0.000028735 -0.000112260 21 6 -0.000317441 -0.000089222 0.000197150 22 1 -0.000145709 0.000075282 -0.000148143 23 1 0.000068609 0.000046248 0.000138241 24 1 0.000228133 -0.000023439 -0.000172513 25 6 0.000057872 -0.000332209 0.000310212 26 1 -0.000001062 0.000097902 -0.000087438 27 1 0.000005704 0.000074246 0.000046263 28 6 0.000006399 -0.000655004 -0.000467527 29 1 -0.000124781 -0.000248999 0.000078018 30 1 -0.000214669 0.000841981 0.000500454 31 6 0.000812612 0.000000949 0.001588519 32 1 -0.000024617 0.000198885 -0.000215629 33 6 -0.000294915 -0.000600299 -0.001485537 34 6 -0.000158610 0.000045770 0.000259643 35 1 -0.000184445 0.000072106 -0.000104063 36 1 0.000046444 -0.000080161 0.000058179 37 1 0.000171650 -0.000057899 -0.000088272 38 6 0.000383115 -0.000450878 -0.000038222 39 1 -0.000018634 0.000173845 -0.000233290 40 7 -0.002198943 -0.003005823 -0.000385638 41 1 0.000943680 0.003026980 -0.000358566 42 1 0.000193555 -0.000308625 -0.000243056 43 1 0.000952552 0.000384768 0.001037943 44 1 -0.000169611 0.000021353 0.000049468 45 1 -0.000081495 0.000201095 0.000228627 46 6 0.000501272 -0.000185052 -0.000104007 47 1 -0.000019619 -0.000007777 0.000008732 48 1 -0.000043585 0.000038871 -0.000021720 49 6 0.000266411 -0.000053828 0.000010508 50 6 0.000389039 -0.000259645 0.000124291 51 1 0.000006005 0.000003913 -0.000011947 52 1 -0.000067033 -0.000022801 0.000001229 53 1 -0.000072963 0.000111603 -0.000049631 54 6 0.000222781 0.000086531 -0.000083301 55 1 0.000010885 0.000023286 0.000058121 56 6 0.000174250 0.000105489 0.000038384 57 1 -0.000025144 -0.000020540 -0.000004905 58 1 -0.000027350 -0.000007396 -0.000003318 59 17 0.000609818 0.000515829 -0.000049966 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026980 RMS 0.000479383 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 = 0.17968 NET REACTION COORDINATE UP TO THIS POINT = 31.69862 # 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 3.443004 -0.462461 0.757803 2 6 0 2.112877 0.422381 0.621421 3 6 0 2.044116 0.954265 -0.765622 4 6 0 1.863420 -0.079973 -1.811211 5 6 0 3.168581 -0.940895 -1.755541 6 6 0 3.406395 -1.512499 -0.367430 7 1 0 1.317756 -0.331766 0.703385 8 1 0 1.024274 -0.741065 -1.585532 9 1 0 1.733343 0.348405 -2.807311 10 1 0 3.048946 -1.743291 -2.488891 11 1 0 4.020229 -0.341191 -2.091355 12 1 0 2.612609 -2.237121 -0.142613 13 6 0 3.385778 -1.196690 2.103901 14 1 0 2.431736 -1.712887 2.246487 15 1 0 4.177562 -1.950674 2.124444 16 1 0 3.551218 -0.529457 2.952522 17 6 0 4.731830 0.362707 0.715668 18 1 0 4.738386 1.145050 1.480616 19 1 0 5.577244 -0.300962 0.916668 20 1 0 4.922878 0.831531 -0.251180 21 6 0 2.765167 2.181129 -1.201176 22 1 0 2.214471 2.700223 -1.988053 23 1 0 3.004985 2.874243 -0.399566 24 1 0 3.706601 1.862533 -1.665055 25 6 0 1.877734 1.457004 1.713006 26 1 0 2.031977 1.011100 2.697458 27 1 0 2.577858 2.295195 1.638336 28 6 0 0.417467 1.961240 1.626144 29 1 0 -0.257318 1.143661 1.888886 30 1 0 0.268465 2.757187 2.362975 31 6 0 -0.414590 1.725704 -0.741878 32 1 0 -0.497654 2.208218 -1.717383 33 6 0 0.145401 2.481114 0.249609 34 6 0 0.487235 3.919562 0.009801 35 1 0 1.417347 4.223583 0.497578 36 1 0 0.530693 4.176865 -1.049567 37 1 0 -0.305388 4.531230 0.458527 38 6 0 -1.209385 0.463661 -0.613150 39 1 0 -0.928683 -0.123250 0.264778 40 7 0 6.479323 -3.287157 -0.180031 41 1 0 6.185873 -4.254085 -0.213239 42 1 0 7.028755 -3.122864 -1.016705 43 1 0 7.121068 -3.197263 0.606045 44 1 0 4.352963 -2.067916 -0.351788 45 1 0 -1.037404 -0.163012 -1.493601 46 6 0 -2.724116 0.788350 -0.532022 47 1 0 -2.918854 1.324624 0.401205 48 1 0 -2.979180 1.473284 -1.350919 49 6 0 -3.603529 -0.437609 -0.621826 50 6 0 -3.667012 -1.095008 -1.971828 51 1 0 -2.719061 -1.579720 -2.236249 52 1 0 -4.448053 -1.852286 -2.038946 53 1 0 -3.868975 -0.346796 -2.746332 54 6 0 -4.283021 -0.847046 0.461475 55 1 0 -4.199747 -0.261765 1.375522 56 6 0 -5.177131 -2.033217 0.558439 57 1 0 -4.954197 -2.616244 1.452851 58 1 0 -5.118446 -2.689415 -0.306976 59 17 0 -6.911646 -1.546397 0.720564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3587422 0.0961833 0.0871464 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2038.9679639451 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000114 -0.000030 -0.000026 Rot= 1.000000 0.000003 -0.000002 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97376389 A.U. after 12 cycles NFock= 12 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 0.12319077D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216563 -0.000357580 0.000093511 2 6 -0.001648939 -0.000319918 -0.000147389 3 6 -0.000241456 0.000054948 0.000298163 4 6 -0.000434901 0.000147413 0.000253510 5 6 -0.000283357 0.000253159 -0.000241684 6 6 -0.000519266 0.000271570 -0.000090272 7 1 0.000892806 0.000489065 0.000037329 8 1 0.000066228 0.000002756 -0.000025292 9 1 0.000073591 -0.000021613 -0.000024725 10 1 0.000066435 0.000017214 0.000075348 11 1 0.000000992 -0.000086103 0.000013017 12 1 0.000044962 0.000049018 0.000033950 13 6 -0.000062389 -0.000198162 -0.000182657 14 1 -0.000047108 -0.000012541 0.000019037 15 1 -0.000060589 0.000115489 0.000013905 16 1 0.000014861 0.000037293 -0.000070764 17 6 0.000166043 0.000167108 0.000329968 18 1 -0.000036063 -0.000404955 -0.000491836 19 1 -0.000339502 0.000290818 -0.000081481 20 1 0.000043930 -0.000029382 0.000172449 21 6 -0.000522560 0.000090565 0.000130961 22 1 -0.000016347 0.000109624 -0.000088753 23 1 0.000053957 -0.000017413 -0.000007277 24 1 0.000119467 -0.000023763 -0.000085174 25 6 -0.000095883 0.000096942 0.000506538 26 1 0.000061040 0.000180291 -0.000396422 27 1 -0.000358322 -0.000373168 -0.000040747 28 6 0.000055680 0.000655830 0.000467308 29 1 -0.000021589 -0.000076931 0.000088878 30 1 0.000128953 -0.000531711 -0.000373517 31 6 0.000375483 -0.000899400 -0.001948833 32 1 -0.000209804 -0.000035122 0.000209435 33 6 0.000489312 0.000569488 0.001673464 34 6 -0.000063023 -0.000066089 -0.000256811 35 1 -0.000056084 -0.000129002 0.000000488 36 1 0.000015593 0.000131418 -0.000028282 37 1 0.000060747 -0.000106680 -0.000100367 38 6 0.000296337 -0.000219506 0.000217299 39 1 -0.000053893 -0.000106628 0.000205735 40 7 0.003118350 0.004048086 0.002323868 41 1 -0.000453646 -0.002913331 0.000610590 42 1 -0.000030353 0.000039285 -0.000151055 43 1 -0.002736224 -0.001079427 -0.002741500 44 1 0.000307476 -0.000174407 0.000034265 45 1 -0.000002739 -0.000037192 -0.000262717 46 6 0.000308835 -0.000042307 -0.000092360 47 1 -0.000098316 -0.000006969 0.000002274 48 1 -0.000085750 -0.000047088 0.000093495 49 6 0.000340528 -0.000041174 -0.000047047 50 6 0.000480276 -0.000533004 -0.000283770 51 1 -0.000567752 0.000315661 0.000099374 52 1 0.000328411 0.000386800 -0.000056997 53 1 0.000005631 -0.000336161 0.000280046 54 6 0.000216840 0.000169892 0.000114307 55 1 -0.000082581 -0.000121075 -0.000093071 56 6 0.000209342 0.000173449 0.000105383 57 1 -0.000017435 -0.000032132 -0.000010615 58 1 -0.000024081 -0.000017755 -0.000026011 59 17 0.000611287 0.000534510 -0.000056466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048086 RMS 0.000656681 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 = 0.17903 NET REACTION COORDINATE UP TO THIS POINT = 31.87765 # 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 3.441924 -0.463173 0.757147 2 6 0 2.108525 0.421792 0.621721 3 6 0 2.038546 0.955258 -0.764172 4 6 0 1.860189 -0.079583 -1.810086 5 6 0 3.166002 -0.938573 -1.756840 6 6 0 3.404764 -1.511332 -0.369218 7 1 0 1.320409 -0.334562 0.706317 8 1 0 1.022250 -0.742304 -1.584649 9 1 0 1.727495 0.349261 -2.805871 10 1 0 3.047231 -1.740310 -2.491068 11 1 0 4.016809 -0.337527 -2.092335 12 1 0 2.610969 -2.236039 -0.144838 13 6 0 3.384529 -1.198496 2.102096 14 1 0 2.431931 -1.717665 2.243335 15 1 0 4.178697 -1.950097 2.121797 16 1 0 3.547741 -0.532079 2.952594 17 6 0 4.730335 0.362760 0.715676 18 1 0 4.736583 1.141675 1.482557 19 1 0 5.576139 -0.299869 0.912326 20 1 0 4.918422 0.836048 -0.249378 21 6 0 2.761486 2.181733 -1.200364 22 1 0 2.211142 2.704219 -1.986299 23 1 0 3.003921 2.873134 -0.397674 24 1 0 3.702195 1.861713 -1.665705 25 6 0 1.875333 1.455317 1.714839 26 1 0 2.030631 1.010075 2.698159 27 1 0 2.574712 2.292431 1.639619 28 6 0 0.416037 1.962438 1.628429 29 1 0 -0.260923 1.146609 1.894706 30 1 0 0.269071 2.761223 2.362229 31 6 0 -0.407578 1.721052 -0.744332 32 1 0 -0.488810 2.202022 -1.720148 33 6 0 0.145480 2.480521 0.251155 34 6 0 0.486302 3.918403 0.008175 35 1 0 1.412799 4.224724 0.501838 36 1 0 0.535076 4.174426 -1.051437 37 1 0 -0.310972 4.528233 0.451258 38 6 0 -1.205624 0.460654 -0.613113 39 1 0 -0.925376 -0.126141 0.265268 40 7 0 6.479533 -3.282510 -0.180250 41 1 0 6.171222 -4.255918 -0.182910 42 1 0 7.022702 -3.148731 -1.032030 43 1 0 7.119292 -3.196329 0.594198 44 1 0 4.352684 -2.066402 -0.355142 45 1 0 -1.034576 -0.166461 -1.493609 46 6 0 -2.720094 0.787470 -0.532519 47 1 0 -2.914648 1.324633 0.400151 48 1 0 -2.973697 1.471617 -1.352308 49 6 0 -3.600744 -0.437723 -0.621880 50 6 0 -3.662697 -1.097377 -1.970921 51 1 0 -2.719297 -1.597804 -2.223975 52 1 0 -4.454821 -1.843101 -2.042982 53 1 0 -3.845100 -0.348304 -2.750046 54 6 0 -4.280917 -0.845706 0.461493 55 1 0 -4.197618 -0.259892 1.374928 56 6 0 -5.175345 -2.031510 0.558986 57 1 0 -4.952525 -2.613843 1.453859 58 1 0 -5.116206 -2.688156 -0.306032 59 17 0 -6.909897 -1.544331 0.720424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3589592 0.0962708 0.0872327 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2039.5118260836 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000107 -0.000226 -0.000001 Rot= 1.000000 0.000027 0.000002 0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97374332 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 0.12314966D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280094 0.000391800 -0.000108487 2 6 0.001037330 0.000515188 0.000469301 3 6 -0.000674002 0.000144468 -0.000021174 4 6 -0.000575677 0.000077375 -0.000124508 5 6 -0.000299153 0.000343929 -0.000163755 6 6 0.000100234 -0.000119780 -0.000276476 7 1 -0.000901927 -0.000554497 -0.000072310 8 1 0.000081033 0.000016041 0.000012234 9 1 0.000149748 -0.000059383 0.000049107 10 1 0.000068485 0.000000247 0.000111623 11 1 0.000035097 -0.000102399 0.000037586 12 1 0.000094372 -0.000049974 0.000019511 13 6 0.000196499 -0.000111459 0.000178036 14 1 -0.000064863 -0.000022627 0.000003059 15 1 -0.000127204 0.000079116 0.000121879 16 1 -0.000034424 -0.000175739 -0.000424508 17 6 -0.000630920 0.000234791 -0.000173618 18 1 0.000029831 0.000099932 0.000048452 19 1 0.000193871 -0.000186224 0.000041221 20 1 0.000096481 -0.000062400 0.000048925 21 6 -0.000343321 0.000149404 0.000040930 22 1 0.000178339 -0.000250214 0.000309208 23 1 0.000012777 -0.000050732 -0.000170273 24 1 -0.000158961 0.000083966 0.000050781 25 6 -0.000519448 -0.000050131 -0.000307624 26 1 0.000007395 -0.000180282 0.000255307 27 1 0.000255276 0.000210752 -0.000135640 28 6 -0.000579663 0.000283883 0.000515258 29 1 0.000271428 0.000361492 -0.000221508 30 1 0.000172835 -0.000508860 -0.000152274 31 6 0.000631108 -0.000392182 0.000287709 32 1 -0.000114996 0.000120402 -0.000039589 33 6 0.000047760 -0.000452810 -0.000349249 34 6 -0.000032046 -0.000023272 0.000182231 35 1 -0.000183066 -0.000030560 -0.000125269 36 1 0.000001357 -0.000035564 0.000121330 37 1 0.000130898 0.000043133 -0.000096046 38 6 0.000500889 -0.000254584 -0.000114265 39 1 -0.000075524 -0.000011405 0.000095338 40 7 -0.004067399 -0.005924176 -0.006851666 41 1 0.001384071 0.005258863 -0.000685751 42 1 -0.001638127 -0.000609099 0.003869664 43 1 0.004202474 0.001342055 0.003725269 44 1 -0.000266853 0.000081152 0.000077524 45 1 -0.000088515 -0.000099764 -0.000106918 46 6 0.000480119 -0.000125921 -0.000089085 47 1 -0.000100525 0.000030376 0.000035678 48 1 -0.000144028 0.000042073 0.000060647 49 6 0.000334966 0.000069205 -0.000029201 50 6 0.000689892 -0.000635053 -0.000468621 51 1 -0.000816403 0.000405442 0.000038683 52 1 0.000466650 0.000553959 -0.000050595 53 1 -0.000006108 -0.000577344 0.000529452 54 6 0.000185967 0.000145381 0.000014385 55 1 -0.000078373 -0.000035711 0.000030866 56 6 0.000200250 0.000196972 0.000091668 57 1 -0.000035738 -0.000061715 -0.000009981 58 1 -0.000053314 -0.000044702 -0.000042834 59 17 0.000653239 0.000517164 -0.000061637 ------------------------------------------------------------------- Cartesian Forces: Max 0.006851666 RMS 0.001044904 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 = 0.17432 NET REACTION COORDINATE UP TO THIS POINT = 32.05197 # 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 3.441094 -0.462398 0.756640 2 6 0 2.107796 0.421694 0.622859 3 6 0 2.034546 0.956782 -0.762854 4 6 0 1.857271 -0.078346 -1.809840 5 6 0 3.164041 -0.935539 -1.757650 6 6 0 3.403838 -1.509840 -0.370698 7 1 0 1.316829 -0.334896 0.707265 8 1 0 1.020419 -0.742468 -1.584500 9 1 0 1.722957 0.350977 -2.805027 10 1 0 3.047048 -1.736441 -2.492759 11 1 0 4.013771 -0.332693 -2.092188 12 1 0 2.610320 -2.235003 -0.146837 13 6 0 3.384278 -1.199713 2.100572 14 1 0 2.432753 -1.722331 2.238753 15 1 0 4.179554 -1.948696 2.121867 16 1 0 3.543123 -0.533248 2.949221 17 6 0 4.728148 0.364462 0.715476 18 1 0 4.735144 1.139612 1.485998 19 1 0 5.575142 -0.299654 0.906617 20 1 0 4.913473 0.842472 -0.247698 21 6 0 2.757918 2.182943 -1.199402 22 1 0 2.205133 2.706417 -1.980359 23 1 0 3.004205 2.872969 -0.397532 24 1 0 3.694618 1.862835 -1.669028 25 6 0 1.873606 1.455522 1.714569 26 1 0 2.029084 1.010308 2.698294 27 1 0 2.573470 2.291857 1.637420 28 6 0 0.414703 1.963916 1.629962 29 1 0 -0.262833 1.149747 1.896877 30 1 0 0.272320 2.759351 2.364888 31 6 0 -0.401853 1.717104 -0.745965 32 1 0 -0.479031 2.195888 -1.723185 33 6 0 0.145163 2.480184 0.252088 34 6 0 0.485386 3.917744 0.007892 35 1 0 1.407321 4.224639 0.509951 36 1 0 0.543350 4.171933 -1.052640 37 1 0 -0.317971 4.527225 0.442419 38 6 0 -1.202705 0.457855 -0.613177 39 1 0 -0.925495 -0.127901 0.268404 40 7 0 6.475780 -3.287746 -0.180337 41 1 0 6.165236 -4.249770 -0.171947 42 1 0 7.007099 -3.159001 -1.029591 43 1 0 7.142045 -3.178288 0.587755 44 1 0 4.351061 -2.064152 -0.357214 45 1 0 -1.032840 -0.174481 -1.491966 46 6 0 -2.717122 0.787233 -0.532965 47 1 0 -2.910915 1.325289 0.399393 48 1 0 -2.970157 1.470915 -1.353028 49 6 0 -3.598656 -0.437401 -0.621853 50 6 0 -3.658000 -1.099798 -1.969843 51 1 0 -2.721710 -1.621930 -2.207542 52 1 0 -4.465065 -1.828936 -2.049496 53 1 0 -3.813027 -0.350380 -2.754799 54 6 0 -4.279522 -0.844481 0.461427 55 1 0 -4.197696 -0.257827 1.374278 56 6 0 -5.173634 -2.030397 0.559243 57 1 0 -4.950644 -2.612058 1.454490 58 1 0 -5.113875 -2.687280 -0.305547 59 17 0 -6.908303 -1.543599 0.720264 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3589753 0.0963550 0.0872992 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2040.0523720316 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000015 0.000013 0.000022 Rot= 1.000000 0.000021 0.000004 -0.000015 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97375231 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 0.12214936D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000822424 0.000026919 -0.000184203 2 6 -0.000417241 -0.000400884 0.000117963 3 6 -0.000948106 -0.000172628 -0.000176280 4 6 -0.000429931 0.000044804 0.000190674 5 6 -0.000337553 0.000437466 -0.000105673 6 6 -0.000393553 0.000360567 -0.000334613 7 1 0.000222069 0.000212641 -0.000114090 8 1 0.000094399 0.000053065 0.000031435 9 1 0.000175341 -0.000011260 -0.000068322 10 1 0.000023127 -0.000098115 0.000003556 11 1 0.000154240 -0.000088165 0.000008454 12 1 0.000084739 -0.000023515 0.000045843 13 6 -0.000615571 -0.000429973 -0.000845531 14 1 0.000080886 0.000155708 0.000062035 15 1 0.000398711 -0.000269458 0.000054449 16 1 0.000132908 0.000482956 0.000767991 17 6 -0.000041537 -0.000152220 -0.000106749 18 1 0.000149934 0.000139350 0.000103623 19 1 -0.000163943 0.000253628 0.000019989 20 1 0.000098735 -0.000042672 0.000007213 21 6 -0.000618703 -0.000305129 0.000752637 22 1 -0.000358001 0.000366868 -0.000640646 23 1 0.000101794 0.000170197 0.000226765 24 1 0.000697106 -0.000160592 -0.000331833 25 6 -0.000139978 -0.000424252 0.000188361 26 1 0.000028753 0.000048682 0.000108995 27 1 0.000271644 0.000359840 0.000064536 28 6 -0.000149284 -0.000775216 -0.000450529 29 1 0.000055899 -0.000098472 -0.000140465 30 1 -0.000243441 0.000844858 0.000452660 31 6 0.000863007 -0.000385452 0.001199840 32 1 -0.000144073 0.000147031 0.000027891 33 6 -0.000254751 -0.000719034 -0.001192577 34 6 -0.000222231 0.000227957 -0.000059279 35 1 -0.000324407 0.000186386 -0.000237448 36 1 -0.000057476 -0.000178338 0.000730155 37 1 0.000588020 -0.000187671 -0.000237461 38 6 0.000602146 -0.001062002 0.000004935 39 1 -0.000095519 0.000446861 -0.000573263 40 7 0.003824069 0.004630713 0.007824597 41 1 -0.000071323 -0.002904115 0.000710076 42 1 0.001527350 0.000201227 -0.003789306 43 1 -0.005382611 -0.001860137 -0.004694563 44 1 0.000250071 -0.000215324 0.000064276 45 1 -0.000163901 0.000660597 0.000577962 46 6 0.000637502 -0.000191591 -0.000095161 47 1 -0.000097996 -0.000004984 0.000031072 48 1 -0.000148182 0.000123462 -0.000045668 49 6 0.000300586 0.000175861 0.000003142 50 6 0.001052296 -0.000893648 -0.000578859 51 1 -0.001119265 0.000528252 -0.000006370 52 1 0.000558533 0.000657941 -0.000021130 53 1 -0.000075155 -0.000682453 0.000718948 54 6 0.000128850 0.000222544 -0.000069929 55 1 -0.000012923 0.000027960 0.000106289 56 6 0.000200304 0.000205578 0.000033174 57 1 -0.000039591 -0.000099325 -0.000017262 58 1 -0.000067026 -0.000072701 -0.000058241 59 17 0.000652681 0.000509406 -0.000064087 ------------------------------------------------------------------- Cartesian Forces: Max 0.007824597 RMS 0.001072358 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 = 0.16907 NET REACTION COORDINATE UP TO THIS POINT = 32.22104 # 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 3.437406 -0.461800 0.755736 2 6 0 2.106807 0.420825 0.623385 3 6 0 2.029753 0.956867 -0.763232 4 6 0 1.854646 -0.078228 -1.810099 5 6 0 3.162203 -0.933581 -1.758585 6 6 0 3.402429 -1.509176 -0.372502 7 1 0 1.312748 -0.334083 0.707288 8 1 0 1.018730 -0.743321 -1.584682 9 1 0 1.720268 0.351620 -2.805156 10 1 0 3.046383 -1.733569 -2.495066 11 1 0 4.011654 -0.329443 -2.091879 12 1 0 2.610317 -2.235912 -0.149459 13 6 0 3.383094 -1.201275 2.099092 14 1 0 2.433406 -1.727424 2.235649 15 1 0 4.182199 -1.948030 2.119226 16 1 0 3.539433 -0.535770 2.951319 17 6 0 4.725960 0.364733 0.715294 18 1 0 4.736184 1.136476 1.490402 19 1 0 5.573399 -0.299985 0.900687 20 1 0 4.909142 0.848544 -0.245757 21 6 0 2.755859 2.182518 -1.198565 22 1 0 2.202615 2.709108 -1.980236 23 1 0 3.003093 2.871897 -0.395324 24 1 0 3.693373 1.861984 -1.670150 25 6 0 1.873734 1.454451 1.715983 26 1 0 2.026301 1.008185 2.700525 27 1 0 2.575429 2.291447 1.641603 28 6 0 0.414565 1.963062 1.629542 29 1 0 -0.263140 1.149332 1.894941 30 1 0 0.270196 2.762212 2.363351 31 6 0 -0.399593 1.714554 -0.743380 32 1 0 -0.473864 2.192023 -1.722451 33 6 0 0.147554 2.477935 0.250606 34 6 0 0.484822 3.916525 0.007797 35 1 0 1.402411 4.229270 0.512664 36 1 0 0.546050 4.168871 -1.051435 37 1 0 -0.320830 4.524787 0.436655 38 6 0 -1.200459 0.455932 -0.612575 39 1 0 -0.922635 -0.129861 0.266668 40 7 0 6.477211 -3.282215 -0.178410 41 1 0 6.156067 -4.247525 -0.143600 42 1 0 6.997824 -3.183860 -1.049988 43 1 0 7.142905 -3.177620 0.574459 44 1 0 4.350464 -2.062770 -0.359394 45 1 0 -1.030852 -0.173008 -1.491009 46 6 0 -2.714098 0.786725 -0.533033 47 1 0 -2.907780 1.325118 0.399207 48 1 0 -2.966438 1.471060 -1.353147 49 6 0 -3.596625 -0.436960 -0.621722 50 6 0 -3.653892 -1.102353 -1.968662 51 1 0 -2.727506 -1.647135 -2.193096 52 1 0 -4.477165 -1.812461 -2.056024 53 1 0 -3.781992 -0.353052 -2.757617 54 6 0 -4.278683 -0.842883 0.461345 55 1 0 -4.198063 -0.255434 1.373978 56 6 0 -5.172637 -2.029053 0.558873 57 1 0 -4.949447 -2.611702 1.453561 58 1 0 -5.113170 -2.685654 -0.306413 59 17 0 -6.907216 -1.541942 0.720206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3592890 0.0964177 0.0873651 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2040.6010335513 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000092 -0.000160 -0.000054 Rot= 1.000000 0.000005 -0.000001 0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97382328 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 0.12164797D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407338 -0.000360268 0.000022488 2 6 -0.001450880 -0.000392155 -0.000074881 3 6 -0.000100973 0.000364869 0.000475857 4 6 -0.000606123 0.000086933 -0.000059710 5 6 -0.000209421 0.000373636 -0.000243846 6 6 -0.000217984 0.000323576 -0.000141228 7 1 0.000786181 0.000452148 0.000042555 8 1 0.000044789 -0.000036957 -0.000056953 9 1 0.000087605 -0.000078335 -0.000033771 10 1 0.000025608 -0.000055230 0.000066493 11 1 0.000061994 -0.000116153 0.000011866 12 1 -0.000072104 -0.000029107 0.000060701 13 6 0.000102130 -0.000303272 -0.000098751 14 1 0.000023167 0.000083178 0.000113153 15 1 -0.000245502 0.000264287 0.000053667 16 1 -0.000020985 -0.000147430 -0.000283388 17 6 -0.000346679 0.000421684 0.000079219 18 1 0.000020741 -0.000232857 -0.000274327 19 1 -0.000126074 0.000040040 0.000014692 20 1 0.000039809 -0.000191440 0.000179946 21 6 -0.000607239 0.000398762 -0.000464331 22 1 0.000397357 -0.000315123 0.000385404 23 1 -0.000009774 -0.000193802 -0.000189597 24 1 -0.000286978 0.000097823 0.000191236 25 6 -0.000033270 0.000092340 0.000598767 26 1 0.000085752 0.000180080 -0.000408305 27 1 -0.000370893 -0.000415758 -0.000003097 28 6 0.000192702 0.000740890 0.000222989 29 1 -0.000139973 -0.000314404 0.000122134 30 1 -0.000015111 -0.000401432 -0.000342838 31 6 0.000506044 -0.000997027 -0.002204383 32 1 -0.000323432 -0.000077816 0.000464209 33 6 0.000428518 0.000743794 0.001702724 34 6 -0.000021947 -0.000289090 -0.000161425 35 1 0.000166049 -0.000069721 -0.000007169 36 1 0.000045180 0.000130780 -0.000290582 37 1 -0.000174975 -0.000019029 0.000128032 38 6 0.000237913 0.000097789 0.000297920 39 1 -0.000047350 -0.000215064 0.000355331 40 7 -0.001772420 -0.003144553 -0.006415597 41 1 0.000810749 0.002678364 -0.000243526 42 1 -0.001954477 -0.000293356 0.004525275 43 1 0.002796524 0.000800369 0.002193236 44 1 0.000092491 0.000045846 0.000094076 45 1 0.000028210 -0.000232685 -0.000561911 46 6 0.000380523 0.000033670 0.000066601 47 1 -0.000108157 -0.000020789 0.000032627 48 1 -0.000083110 -0.000029851 0.000054933 49 6 0.000264327 0.000017837 0.000060300 50 6 0.000887111 -0.001086086 -0.000308186 51 1 -0.000966732 0.000485353 -0.000002052 52 1 0.000630776 0.000621130 0.000038158 53 1 -0.000139738 -0.000391417 0.000445828 54 6 0.000157770 0.000266781 -0.000070876 55 1 -0.000008885 -0.000030088 0.000007726 56 6 0.000184220 0.000135827 -0.000100540 57 1 -0.000052923 -0.000011720 -0.000038979 58 1 -0.000041899 0.000032060 0.000007571 59 17 0.000664432 0.000482170 -0.000035467 ------------------------------------------------------------------- Cartesian Forces: Max 0.006415597 RMS 0.000840649 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 = 0.16670 NET REACTION COORDINATE UP TO THIS POINT = 32.38774 # 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 3.437056 -0.462085 0.755359 2 6 0 2.102102 0.420793 0.624227 3 6 0 2.023981 0.958549 -0.761168 4 6 0 1.850774 -0.076795 -1.809747 5 6 0 3.159438 -0.930233 -1.759742 6 6 0 3.400350 -1.507019 -0.374158 7 1 0 1.314475 -0.336089 0.710383 8 1 0 1.016531 -0.744289 -1.585718 9 1 0 1.715868 0.353378 -2.804657 10 1 0 3.044238 -1.730392 -2.496139 11 1 0 4.009001 -0.325963 -2.092760 12 1 0 2.607768 -2.233653 -0.151381 13 6 0 3.382247 -1.202667 2.097517 14 1 0 2.433667 -1.730828 2.233634 15 1 0 4.182280 -1.947270 2.117971 16 1 0 3.536496 -0.537821 2.950275 17 6 0 4.723656 0.365885 0.715436 18 1 0 4.734714 1.135071 1.492546 19 1 0 5.571393 -0.298077 0.897968 20 1 0 4.905188 0.852306 -0.244129 21 6 0 2.750154 2.183825 -1.198240 22 1 0 2.196885 2.711375 -1.977491 23 1 0 3.000318 2.871826 -0.395226 24 1 0 3.685736 1.862286 -1.671200 25 6 0 1.870911 1.453793 1.718120 26 1 0 2.025321 1.008517 2.701557 27 1 0 2.572118 2.289520 1.642242 28 6 0 0.412396 1.963920 1.631234 29 1 0 -0.265914 1.149902 1.896682 30 1 0 0.266808 2.763402 2.363400 31 6 0 -0.391078 1.708985 -0.747653 32 1 0 -0.467234 2.185771 -1.724467 33 6 0 0.147276 2.477689 0.252123 34 6 0 0.483652 3.915732 0.006970 35 1 0 1.397694 4.231414 0.518001 36 1 0 0.551547 4.166295 -1.053263 37 1 0 -0.327927 4.522286 0.429757 38 6 0 -1.195825 0.452432 -0.613855 39 1 0 -0.918714 -0.134741 0.265026 40 7 0 6.473816 -3.285085 -0.179177 41 1 0 6.158844 -4.247236 -0.136872 42 1 0 6.989286 -3.188683 -1.044031 43 1 0 7.148484 -3.169629 0.570658 44 1 0 4.348188 -2.061824 -0.361942 45 1 0 -1.029906 -0.176520 -1.493884 46 6 0 -2.709029 0.786091 -0.532594 47 1 0 -2.902034 1.324019 0.399975 48 1 0 -2.961660 1.470440 -1.352266 49 6 0 -3.592153 -0.437156 -0.621031 50 6 0 -3.648198 -1.106233 -1.966514 51 1 0 -2.729429 -1.662476 -2.185312 52 1 0 -4.479084 -1.804895 -2.056844 53 1 0 -3.763445 -0.358752 -2.757250 54 6 0 -4.276575 -0.840812 0.461446 55 1 0 -4.197447 -0.252464 1.373580 56 6 0 -5.170477 -2.027025 0.558104 57 1 0 -4.947074 -2.610959 1.451868 58 1 0 -5.111563 -2.682361 -0.308116 59 17 0 -6.904636 -1.540069 0.720263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3593692 0.0965339 0.0874660 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2041.3103783483 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000097 -0.000075 0.000008 Rot= 1.000000 0.000020 0.000007 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97392823 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 0.12168852D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001026879 0.000454263 -0.000106161 2 6 0.001400428 0.000302133 0.000461777 3 6 -0.001236329 0.000079409 -0.000268267 4 6 -0.000065676 -0.000050877 0.000036050 5 6 -0.000257873 0.000319984 -0.000153534 6 6 0.000069963 -0.000138810 -0.000228021 7 1 -0.000804600 -0.000545933 -0.000039308 8 1 -0.000012901 0.000025781 0.000007950 9 1 0.000032179 0.000000889 0.000035924 10 1 0.000050016 -0.000036862 0.000032659 11 1 -0.000035484 -0.000066931 0.000009519 12 1 0.000031375 0.000037105 0.000028767 13 6 -0.000105517 -0.000116826 -0.000037774 14 1 -0.000020263 0.000081044 0.000013563 15 1 0.000128022 -0.000130468 0.000069856 16 1 0.000029128 -0.000005003 -0.000127196 17 6 -0.000419209 0.000490928 0.000076060 18 1 -0.000043987 -0.000041140 -0.000108272 19 1 0.000293754 -0.000259450 0.000079933 20 1 0.000050053 -0.000065317 -0.000073478 21 6 -0.000156921 -0.000053128 0.000297680 22 1 -0.000036051 -0.000012432 -0.000144919 23 1 0.000030701 0.000069508 0.000001013 24 1 0.000126757 0.000022505 0.000000150 25 6 -0.000268266 -0.000140968 -0.000373943 26 1 -0.000037937 -0.000161839 0.000267688 27 1 0.000145065 0.000187321 -0.000060631 28 6 -0.000411697 0.000008972 0.000137280 29 1 0.000019616 0.000004355 -0.000015627 30 1 0.000059378 -0.000104166 0.000002617 31 6 0.000887781 -0.000116762 0.002142274 32 1 -0.000029912 0.000512676 -0.000798294 33 6 -0.000211500 -0.000847913 -0.001208034 34 6 -0.000221773 0.000213463 -0.000017976 35 1 -0.000290499 -0.000115540 -0.000215577 36 1 -0.000085400 -0.000043451 0.000389582 37 1 0.000401254 -0.000179162 -0.000155968 38 6 0.000316217 -0.000124229 -0.000337539 39 1 0.000023426 -0.000068435 0.000149266 40 7 -0.000384995 0.000746442 0.002685750 41 1 -0.000323000 -0.001053559 0.000142398 42 1 0.001251508 0.000367885 -0.002400643 43 1 -0.000656552 -0.000007258 -0.000370801 44 1 -0.000138488 0.000146458 0.000057797 45 1 -0.000004057 -0.000096462 -0.000060127 46 6 0.000533082 -0.000176834 0.000077500 47 1 -0.000048182 0.000027911 0.000069733 48 1 -0.000076491 0.000092481 -0.000065953 49 6 0.000242483 -0.000123366 0.000170539 50 6 0.000586868 -0.000368103 0.000367546 51 1 0.000059363 -0.000022051 -0.000033880 52 1 -0.000078351 -0.000034406 0.000044202 53 1 -0.000191789 0.000276694 -0.000207960 54 6 0.000258417 0.000219848 -0.000163400 55 1 -0.000024930 -0.000013379 0.000020019 56 6 0.000170690 0.000127771 -0.000104006 57 1 -0.000031342 -0.000016104 -0.000009860 58 1 0.000012136 -0.000007482 0.000008884 59 17 0.000527191 0.000528819 0.000003174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685750 RMS 0.000453912 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 = 0.16897 NET REACTION COORDINATE UP TO THIS POINT = 32.55671 # 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 3.431747 -0.460185 0.754487 2 6 0 2.102743 0.419137 0.626038 3 6 0 2.016771 0.959554 -0.761494 4 6 0 1.846642 -0.076000 -1.810410 5 6 0 3.156062 -0.927329 -1.761182 6 6 0 3.397962 -1.505382 -0.376230 7 1 0 1.308903 -0.336052 0.711477 8 1 0 1.013194 -0.744878 -1.587279 9 1 0 1.710872 0.355100 -2.804779 10 1 0 3.042047 -1.727123 -2.497929 11 1 0 4.004658 -0.322008 -2.094080 12 1 0 2.605787 -2.232547 -0.154266 13 6 0 3.381145 -1.204306 2.095953 14 1 0 2.432961 -1.734155 2.231433 15 1 0 4.182867 -1.947660 2.115302 16 1 0 3.533727 -0.539687 2.948395 17 6 0 4.719774 0.367514 0.714956 18 1 0 4.730252 1.135653 1.491500 19 1 0 5.567290 -0.298167 0.895989 20 1 0 4.901606 0.854128 -0.243925 21 6 0 2.746324 2.184081 -1.197126 22 1 0 2.192300 2.713391 -1.975672 23 1 0 2.997503 2.871439 -0.393483 24 1 0 3.681102 1.862605 -1.672215 25 6 0 1.869372 1.452595 1.718719 26 1 0 2.022628 1.007290 2.703056 27 1 0 2.569783 2.289201 1.642988 28 6 0 0.410509 1.962298 1.631749 29 1 0 -0.268084 1.148221 1.895819 30 1 0 0.264243 2.760361 2.364221 31 6 0 -0.385926 1.705262 -0.746334 32 1 0 -0.457238 2.180915 -1.726785 33 6 0 0.149039 2.475006 0.251688 34 6 0 0.482549 3.913566 0.006241 35 1 0 1.392912 4.232007 0.518417 36 1 0 0.552307 4.162909 -1.052642 37 1 0 -0.330347 4.518275 0.424691 38 6 0 -1.191490 0.449415 -0.615007 39 1 0 -0.915052 -0.139309 0.263678 40 7 0 6.473352 -3.283612 -0.176824 41 1 0 6.156119 -4.247812 -0.108292 42 1 0 6.975026 -3.206731 -1.058859 43 1 0 7.161112 -3.152817 0.561005 44 1 0 4.345699 -2.057982 -0.363443 45 1 0 -1.027961 -0.180216 -1.495667 46 6 0 -2.703592 0.785109 -0.531226 47 1 0 -2.894181 1.321656 0.402780 48 1 0 -2.957229 1.471117 -1.349129 49 6 0 -3.587420 -0.437346 -0.619993 50 6 0 -3.643012 -1.108504 -1.964575 51 1 0 -2.731345 -1.676267 -2.178510 52 1 0 -4.480916 -1.796790 -2.056838 53 1 0 -3.747101 -0.362362 -2.757005 54 6 0 -4.274103 -0.839190 0.461452 55 1 0 -4.197173 -0.250221 1.373313 56 6 0 -5.168460 -2.025223 0.556442 57 1 0 -4.944744 -2.611518 1.448605 58 1 0 -5.110171 -2.678492 -0.311390 59 17 0 -6.902261 -1.537434 0.720249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3597363 0.0966489 0.0875774 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2042.2440783218 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000157 -0.000128 -0.000062 Rot= 1.000000 0.000013 -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) = -1298.97395744 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 0.12016484D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000758845 -0.000691778 0.000019095 2 6 -0.002215993 -0.000028774 -0.000708922 3 6 -0.000214776 0.000207717 0.000866563 4 6 -0.000394857 -0.000056220 -0.000079132 5 6 -0.000228899 0.000239162 -0.000071915 6 6 -0.000628443 0.000630227 0.000026668 7 1 0.000782497 0.000482927 0.000007246 8 1 0.000048130 0.000013242 -0.000002052 9 1 0.000012536 -0.000034646 -0.000040414 10 1 -0.000005343 -0.000098158 -0.000076692 11 1 0.000073514 0.000015827 0.000010624 12 1 0.000010012 -0.000066706 0.000036543 13 6 -0.000432422 -0.000289971 -0.000579846 14 1 0.000203027 0.000145758 0.000057981 15 1 -0.000078427 0.000120943 -0.000012682 16 1 0.000122378 0.000141117 0.000287898 17 6 -0.000449217 -0.000574717 -0.000199717 18 1 0.000126870 0.000422537 0.000469785 19 1 -0.000024397 0.000105539 0.000142054 20 1 0.000035094 0.000095009 -0.000375889 21 6 -0.000619805 0.000259470 -0.000330862 22 1 0.000284241 -0.000109651 0.000145661 23 1 0.000017516 -0.000105326 -0.000133049 24 1 -0.000064389 -0.000020098 0.000195264 25 6 -0.000178652 -0.000182879 0.000418010 26 1 0.000038598 0.000077780 -0.000094455 27 1 0.000129823 0.000088831 0.000044158 28 6 -0.000043982 -0.000368331 -0.000220424 29 1 0.000029968 -0.000095003 -0.000026586 30 1 0.000022505 0.000336882 0.000167390 31 6 0.000633588 -0.000824353 -0.001777811 32 1 -0.000131620 -0.000130997 0.000646840 33 6 0.000214270 0.000436132 0.000843261 34 6 -0.000242466 -0.000735806 -0.000153718 35 1 0.000655082 0.000126535 0.000346918 36 1 0.000012713 0.000123314 -0.000588096 37 1 -0.000494553 0.000268840 0.000364406 38 6 0.000261370 -0.000695530 0.000005350 39 1 -0.000022584 0.000070469 -0.000115583 40 7 0.001448691 -0.001658760 -0.000544707 41 1 0.000962815 0.002235737 -0.000094685 42 1 -0.001096453 -0.000193153 0.002575281 43 1 -0.001431089 -0.000325997 -0.001876980 44 1 0.000412543 -0.000219891 0.000014396 45 1 0.000070925 0.000335812 0.000198191 46 6 0.000395138 -0.000110914 0.000184652 47 1 -0.000114737 -0.000007092 -0.000000457 48 1 -0.000053642 0.000100073 -0.000130426 49 6 0.000278175 -0.000071644 0.000074253 50 6 0.000498654 0.000008744 0.000759479 51 1 0.000669188 -0.000237822 -0.000053970 52 1 -0.000661506 -0.000516888 -0.000032842 53 1 -0.000145658 0.000667042 -0.000567825 54 6 0.000102196 0.000072375 -0.000012252 55 1 0.000024010 -0.000011233 0.000044267 56 6 0.000122738 0.000144192 -0.000125836 57 1 -0.000054386 0.000020040 0.000012629 58 1 -0.000006114 -0.000029808 0.000043123 59 17 0.000576761 0.000499871 0.000019840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575281 RMS 0.000529636 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 = 0.17728 NET REACTION COORDINATE UP TO THIS POINT = 32.73399 # 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 3.431463 -0.461167 0.753406 2 6 0 2.097051 0.419592 0.625405 3 6 0 2.011049 0.960741 -0.759870 4 6 0 1.843190 -0.075653 -1.810120 5 6 0 3.153427 -0.925087 -1.762558 6 6 0 3.396335 -1.504164 -0.378090 7 1 0 1.306932 -0.336586 0.712802 8 1 0 1.010663 -0.745986 -1.587862 9 1 0 1.706073 0.356567 -2.804258 10 1 0 3.040304 -1.724762 -2.500007 11 1 0 4.001409 -0.318539 -2.095120 12 1 0 2.604925 -2.232210 -0.156080 13 6 0 3.379711 -1.205177 2.093777 14 1 0 2.432629 -1.736157 2.229695 15 1 0 4.181920 -1.947584 2.113254 16 1 0 3.532222 -0.540116 2.946652 17 6 0 4.717247 0.367919 0.714140 18 1 0 4.728891 1.135688 1.492565 19 1 0 5.564851 -0.296614 0.895582 20 1 0 4.899025 0.855597 -0.244614 21 6 0 2.743013 2.184218 -1.196894 22 1 0 2.190645 2.715625 -1.974294 23 1 0 2.997562 2.870422 -0.393886 24 1 0 3.676574 1.860401 -1.672099 25 6 0 1.867467 1.451724 1.719976 26 1 0 2.020419 1.005339 2.703947 27 1 0 2.569086 2.287980 1.644724 28 6 0 0.408958 1.961740 1.632731 29 1 0 -0.269376 1.146960 1.896051 30 1 0 0.262270 2.761307 2.364420 31 6 0 -0.378971 1.700263 -0.748691 32 1 0 -0.449843 2.176473 -1.727765 33 6 0 0.149775 2.473465 0.252313 34 6 0 0.481409 3.911904 0.006185 35 1 0 1.388863 4.233722 0.524959 36 1 0 0.556897 4.159882 -1.053844 37 1 0 -0.337681 4.514164 0.419853 38 6 0 -1.187681 0.445823 -0.616009 39 1 0 -0.910659 -0.144577 0.261137 40 7 0 6.473104 -3.281482 -0.175441 41 1 0 6.168273 -4.243639 -0.107736 42 1 0 6.979513 -3.207466 -1.047838 43 1 0 7.148145 -3.148633 0.564532 44 1 0 4.345317 -2.057660 -0.367867 45 1 0 -1.025653 -0.181316 -1.497837 46 6 0 -2.699158 0.784345 -0.529775 47 1 0 -2.888174 1.319441 0.405437 48 1 0 -2.952747 1.472298 -1.346640 49 6 0 -3.584374 -0.437153 -0.619131 50 6 0 -3.638750 -1.109872 -1.963071 51 1 0 -2.734521 -1.705997 -2.162131 52 1 0 -4.499332 -1.778151 -2.063051 53 1 0 -3.712223 -0.357774 -2.761216 54 6 0 -4.272367 -0.837951 0.461686 55 1 0 -4.195618 -0.249113 1.373769 56 6 0 -5.167179 -2.023660 0.555490 57 1 0 -4.943616 -2.611277 1.446746 58 1 0 -5.109007 -2.675760 -0.313160 59 17 0 -6.900485 -1.535193 0.720569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3600631 0.0967354 0.0876642 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2042.9270757479 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000001 -0.000065 0.000034 Rot= 1.000000 0.000008 0.000014 -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) = -1298.97394989 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 0.12062400D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128593 0.000282839 -0.000314741 2 6 0.000684665 -0.000225237 0.000390251 3 6 -0.000800842 0.000261489 -0.000257057 4 6 -0.000271300 0.000121007 -0.000172589 5 6 -0.000371806 0.000202012 -0.000150276 6 6 0.000311606 -0.000141474 -0.000317923 7 1 -0.000017693 -0.000161769 -0.000019814 8 1 0.000083478 0.000046480 0.000012855 9 1 0.000047797 -0.000137765 0.000169615 10 1 0.000044176 0.000034732 0.000060969 11 1 0.000029461 -0.000042789 0.000026540 12 1 0.000014453 -0.000029587 0.000001450 13 6 -0.000100881 0.000013307 0.000016007 14 1 -0.000015175 0.000111508 0.000003925 15 1 0.000079012 -0.000053570 0.000035256 16 1 0.000041818 -0.000125918 0.000025293 17 6 -0.000198088 0.000349055 0.000172710 18 1 -0.000069005 0.000003475 -0.000083207 19 1 0.000329715 -0.000176797 0.000060458 20 1 -0.000011734 -0.000032717 -0.000123623 21 6 -0.000304592 -0.000174378 -0.000009651 22 1 0.000011818 -0.000036466 -0.000116382 23 1 -0.000014582 0.000131547 0.000153737 24 1 0.000030212 -0.000045744 0.000084537 25 6 -0.000037272 -0.000166499 0.000257441 26 1 0.000004611 0.000089451 -0.000159811 27 1 -0.000106696 -0.000157838 0.000001643 28 6 -0.000329968 0.000030922 0.000073527 29 1 0.000033991 0.000105372 0.000009038 30 1 0.000015554 -0.000057944 -0.000046960 31 6 0.000743926 -0.000322179 0.000221219 32 1 -0.000071736 -0.000004345 -0.000005363 33 6 -0.000167760 -0.000237501 -0.000217169 34 6 -0.000037325 0.000087211 0.000073795 35 1 -0.000286611 -0.000120232 -0.000226590 36 1 -0.000075035 0.000033832 0.000260078 37 1 0.000262211 -0.000053108 -0.000048064 38 6 0.000391356 -0.000115556 -0.000165506 39 1 -0.000003220 0.000044089 -0.000029576 40 7 -0.002825073 0.000455467 -0.000437429 41 1 -0.001555504 -0.002569355 0.000256758 42 1 0.001630253 0.000940689 -0.002139481 43 1 0.002641192 0.001239197 0.002380605 44 1 -0.000371932 0.000228744 0.000129251 45 1 -0.000064049 -0.000097514 -0.000073833 46 6 0.000479413 -0.000069609 0.000092636 47 1 -0.000061981 0.000015922 -0.000027360 48 1 -0.000015622 -0.000104743 0.000075994 49 6 0.000428385 0.000140238 0.000013038 50 6 0.000316927 -0.001467359 -0.002149929 51 1 -0.002676317 0.001799247 0.000333217 52 1 0.002542924 0.001794069 -0.000113223 53 1 0.000126564 -0.002279935 0.001901396 54 6 0.000071799 0.000082647 0.000195358 55 1 -0.000007162 -0.000049672 -0.000023481 56 6 0.000126171 0.000176909 -0.000109729 57 1 -0.000012963 -0.000001079 0.000048589 58 1 -0.000030044 -0.000067058 -0.000003026 59 17 0.000517070 0.000504279 0.000004607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825073 RMS 0.000683981 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 = 0.17448 NET REACTION COORDINATE UP TO THIS POINT = 32.90847 # 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 3.428025 -0.460513 0.752358 2 6 0 2.094751 0.418915 0.625986 3 6 0 2.004431 0.962219 -0.759532 4 6 0 1.839042 -0.075037 -1.810149 5 6 0 3.150217 -0.922159 -1.763905 6 6 0 3.394368 -1.502759 -0.380185 7 1 0 1.305974 -0.337944 0.713934 8 1 0 1.008251 -0.746985 -1.587045 9 1 0 1.699477 0.356218 -2.803893 10 1 0 3.038279 -1.720790 -2.502388 11 1 0 3.997216 -0.314007 -2.095680 12 1 0 2.603863 -2.232123 -0.159276 13 6 0 3.378176 -1.206124 2.092098 14 1 0 2.431499 -1.738191 2.228121 15 1 0 4.181712 -1.947745 2.110167 16 1 0 3.530390 -0.542206 2.946790 17 6 0 4.714797 0.368463 0.713723 18 1 0 4.727858 1.135383 1.493652 19 1 0 5.562759 -0.296257 0.893324 20 1 0 4.895298 0.857740 -0.244720 21 6 0 2.738965 2.184332 -1.196838 22 1 0 2.187506 2.717091 -1.974755 23 1 0 2.993868 2.870865 -0.393810 24 1 0 3.672282 1.858188 -1.671453 25 6 0 1.865505 1.449978 1.721735 26 1 0 2.017282 1.002707 2.705254 27 1 0 2.568151 2.285509 1.648005 28 6 0 0.407180 1.961521 1.633589 29 1 0 -0.271910 1.147715 1.897164 30 1 0 0.260937 2.762696 2.363834 31 6 0 -0.371423 1.695012 -0.750442 32 1 0 -0.440017 2.169914 -1.729561 33 6 0 0.150514 2.471732 0.252475 34 6 0 0.479821 3.910418 0.006717 35 1 0 1.383201 4.235105 0.531519 36 1 0 0.561573 4.157454 -1.053369 37 1 0 -0.344561 4.510254 0.414626 38 6 0 -1.182860 0.442196 -0.618301 39 1 0 -0.903663 -0.150882 0.255131 40 7 0 6.472285 -3.280645 -0.173697 41 1 0 6.166489 -4.245437 -0.082573 42 1 0 6.968229 -3.217867 -1.056379 43 1 0 7.161384 -3.127760 0.557729 44 1 0 4.343458 -2.054719 -0.369868 45 1 0 -1.024444 -0.181982 -1.502058 46 6 0 -2.693605 0.783069 -0.528451 47 1 0 -2.880313 1.317295 0.407699 48 1 0 -2.947240 1.472308 -1.343939 49 6 0 -3.581108 -0.437133 -0.618156 50 6 0 -3.632922 -1.110928 -1.961763 51 1 0 -2.731567 -1.696446 -2.158330 52 1 0 -4.482065 -1.780391 -2.064973 53 1 0 -3.708600 -0.366669 -2.758648 54 6 0 -4.270472 -0.836742 0.462217 55 1 0 -4.193229 -0.248236 1.374525 56 6 0 -5.165939 -2.021969 0.555046 57 1 0 -4.942675 -2.610193 1.446074 58 1 0 -5.108201 -2.673604 -0.314085 59 17 0 -6.898834 -1.532831 0.720735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3603566 0.0968344 0.0877644 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2043.7273664791 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= 0.000010 -0.000051 0.000007 Rot= 1.000000 0.000011 0.000005 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97406450 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 0.12019925D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461048 0.000329079 -0.000111960 2 6 0.000767781 -0.000001657 0.000277466 3 6 -0.000978418 0.000213155 -0.000050681 4 6 -0.000233153 -0.000115506 0.000133828 5 6 -0.000360567 0.000266681 -0.000104673 6 6 -0.000079709 0.000130358 -0.000258083 7 1 -0.000349775 -0.000272720 0.000002504 8 1 0.000009437 -0.000033806 -0.000000509 9 1 0.000051340 0.000048548 -0.000084553 10 1 0.000060096 -0.000088759 -0.000003485 11 1 0.000101028 -0.000023644 -0.000009675 12 1 -0.000012034 -0.000020031 0.000049935 13 6 0.000015302 -0.000036024 0.000324337 14 1 0.000095218 0.000104920 -0.000018486 15 1 -0.000169960 0.000095340 0.000040377 16 1 0.000007247 -0.000311887 -0.000378394 17 6 -0.000365972 0.000548697 0.000180563 18 1 -0.000148271 -0.000208452 -0.000311203 19 1 0.000227610 -0.000192379 0.000019491 20 1 0.000022455 -0.000079582 0.000035757 21 6 -0.000323836 0.000156608 -0.000242249 22 1 0.000242330 -0.000251243 0.000098868 23 1 0.000015612 0.000001551 0.000027567 24 1 -0.000135862 0.000121298 0.000198452 25 6 -0.000102343 -0.000101543 0.000014773 26 1 -0.000027588 0.000020602 -0.000048897 27 1 -0.000138716 -0.000120750 -0.000043520 28 6 -0.000244230 0.000163563 0.000154761 29 1 -0.000052256 0.000010273 0.000032319 30 1 0.000026913 -0.000194422 -0.000085426 31 6 0.000837753 -0.000213430 0.000677200 32 1 -0.000049051 0.000242012 -0.000388674 33 6 -0.000123148 -0.000403365 -0.000284337 34 6 -0.000012312 0.000257052 -0.000024070 35 1 -0.000507621 -0.000159731 -0.000337258 36 1 -0.000139991 0.000039574 0.000482520 37 1 0.000503130 -0.000163996 -0.000157176 38 6 0.000259031 0.000232542 -0.000442222 39 1 0.000003227 -0.000273694 0.000559262 40 7 0.000359379 -0.001192916 0.001540255 41 1 0.000434081 0.001326187 -0.000135003 42 1 0.000182941 0.000094560 0.000085817 43 1 -0.001082671 -0.000155449 -0.001429256 44 1 -0.000032385 0.000019335 0.000059627 45 1 0.000035689 -0.000332458 -0.000351730 46 6 0.000450161 -0.000178542 0.000213622 47 1 -0.000081673 0.000010117 -0.000003020 48 1 -0.000062634 -0.000013665 -0.000025424 49 6 0.000393558 0.000267835 0.000002847 50 6 0.000597936 0.001507258 0.001207328 51 1 0.001904598 -0.001248240 -0.000456322 52 1 -0.001812657 -0.001392491 0.000011267 53 1 -0.000194478 0.000938927 -0.000631035 54 6 0.000196725 0.000071068 0.000061950 55 1 -0.000044410 -0.000069252 -0.000054858 56 6 0.000101872 0.000115146 -0.000042544 57 1 -0.000013872 0.000002480 -0.000003525 58 1 -0.000018932 -0.000007148 0.000028540 59 17 0.000457123 0.000522017 -0.000002987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904598 RMS 0.000440254 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 = 0.16963 NET REACTION COORDINATE UP TO THIS POINT = 33.07810 # 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 3.423965 -0.458786 0.751411 2 6 0 2.093818 0.416194 0.627593 3 6 0 1.996333 0.962824 -0.759479 4 6 0 1.834190 -0.075001 -1.810626 5 6 0 3.146490 -0.919409 -1.765358 6 6 0 3.391963 -1.500678 -0.382165 7 1 0 1.302528 -0.340224 0.715468 8 1 0 1.005126 -0.749195 -1.588064 9 1 0 1.693845 0.357167 -2.804196 10 1 0 3.036488 -1.718065 -2.503944 11 1 0 3.992890 -0.310219 -2.096972 12 1 0 2.602598 -2.231397 -0.161506 13 6 0 3.377088 -1.207313 2.090670 14 1 0 2.430659 -1.739754 2.226167 15 1 0 4.180486 -1.948475 2.107921 16 1 0 3.528867 -0.544401 2.944830 17 6 0 4.710509 0.370649 0.712679 18 1 0 4.720137 1.139102 1.488747 19 1 0 5.558290 -0.293768 0.894605 20 1 0 4.892553 0.856743 -0.246423 21 6 0 2.733343 2.184453 -1.196078 22 1 0 2.183287 2.717114 -1.974891 23 1 0 2.988063 2.870415 -0.391844 24 1 0 3.667248 1.858451 -1.669531 25 6 0 1.862702 1.447408 1.722649 26 1 0 2.014174 1.001281 2.706315 27 1 0 2.564180 2.283043 1.648180 28 6 0 0.404453 1.960282 1.634453 29 1 0 -0.276277 1.147582 1.897694 30 1 0 0.258960 2.760978 2.364472 31 6 0 -0.362916 1.689940 -0.752757 32 1 0 -0.427568 2.163361 -1.734226 33 6 0 0.151403 2.469795 0.252680 34 6 0 0.477753 3.909074 0.007301 35 1 0 1.379369 4.235834 0.528913 36 1 0 0.556438 4.157120 -1.050785 37 1 0 -0.345217 4.506757 0.415471 38 6 0 -1.176909 0.438376 -0.619925 39 1 0 -0.899788 -0.155033 0.255920 40 7 0 6.471159 -3.279061 -0.171508 41 1 0 6.167426 -4.241279 -0.075392 42 1 0 6.966201 -3.221794 -1.054740 43 1 0 7.158968 -3.121617 0.556214 44 1 0 4.341234 -2.051512 -0.371836 45 1 0 -1.021526 -0.189257 -1.503537 46 6 0 -2.686790 0.782009 -0.526870 47 1 0 -2.871821 1.315356 0.410153 48 1 0 -2.942012 1.471728 -1.341159 49 6 0 -3.574554 -0.437330 -0.616873 50 6 0 -3.627317 -1.111786 -1.960336 51 1 0 -2.728442 -1.706928 -2.158983 52 1 0 -4.484657 -1.776831 -2.062743 53 1 0 -3.701210 -0.366606 -2.756467 54 6 0 -4.266861 -0.835899 0.462288 55 1 0 -4.191166 -0.247527 1.374601 56 6 0 -5.163988 -2.020273 0.554401 57 1 0 -4.941248 -2.609259 1.445098 58 1 0 -5.107367 -2.671884 -0.314885 59 17 0 -6.896367 -1.529499 0.720798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3607236 0.0969659 0.0878934 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2044.7372802676 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000202 -0.000123 -0.000012 Rot= 1.000000 0.000010 0.000002 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97414949 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 0.11917569D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322579 -0.000683304 0.000016673 2 6 -0.001418703 0.000352952 -0.000662070 3 6 -0.000707329 0.000169535 0.000727149 4 6 -0.000194761 -0.000071029 -0.000140431 5 6 -0.000189408 0.000272622 -0.000047995 6 6 -0.000215016 0.000202719 -0.000048579 7 1 0.000372245 0.000191916 0.000004688 8 1 -0.000006922 -0.000006473 -0.000043749 9 1 -0.000016992 -0.000079033 0.000044224 10 1 -0.000018387 -0.000125512 -0.000082992 11 1 0.000037651 0.000011812 0.000012783 12 1 -0.000055402 0.000006505 0.000040276 13 6 -0.000298765 -0.000035620 -0.000455304 14 1 0.000027148 0.000055142 0.000049492 15 1 0.000043444 -0.000014462 -0.000061386 16 1 0.000109379 0.000087993 0.000242533 17 6 -0.000442182 -0.000376895 -0.000319430 18 1 0.000109305 0.000497063 0.000545549 19 1 0.000214978 -0.000039539 0.000164109 20 1 0.000015030 0.000119961 -0.000345505 21 6 -0.000237535 0.000182962 -0.000131734 22 1 0.000230957 -0.000065654 0.000124146 23 1 -0.000088282 -0.000112235 -0.000292854 24 1 -0.000176660 0.000031011 0.000279279 25 6 -0.000318113 -0.000125735 0.000012295 26 1 0.000011441 -0.000073004 0.000190531 27 1 0.000185363 0.000178258 0.000032290 28 6 -0.000175057 -0.000315848 -0.000100169 29 1 0.000064105 -0.000001831 -0.000046275 30 1 0.000010971 0.000150258 0.000050778 31 6 0.001013712 -0.000356610 0.000009339 32 1 -0.000054007 -0.000065202 0.000421243 33 6 -0.000171460 -0.000184190 -0.000296587 34 6 -0.000279962 -0.000949662 -0.000252757 35 1 0.000785219 0.000133887 0.000529750 36 1 0.000002260 0.000166965 -0.000820342 37 1 -0.000663772 0.000409408 0.000481359 38 6 0.000331704 -0.000714524 -0.000051313 39 1 -0.000005663 0.000257918 -0.000366662 40 7 -0.000487689 0.000264339 -0.000329398 41 1 -0.000409327 -0.000794024 0.000173560 42 1 0.000256590 0.000296969 -0.000163764 43 1 0.000543240 0.000302381 0.000383368 44 1 0.000166651 -0.000053985 0.000002690 45 1 -0.000019772 0.000415646 0.000426449 46 6 0.000537692 -0.000191169 0.000096097 47 1 -0.000029726 -0.000001264 -0.000009539 48 1 -0.000019136 0.000127820 -0.000145269 49 6 0.000090695 -0.000270309 0.000140957 50 6 -0.000028452 -0.000947096 0.000702589 51 1 0.000061231 0.000186236 0.000059119 52 1 0.000182478 -0.000016185 0.000128416 53 1 0.000082974 0.000813699 -0.000790154 54 6 0.000227708 0.000002714 -0.000074386 55 1 0.000001979 0.000037411 0.000032648 56 6 0.000163026 0.000116818 -0.000073097 57 1 -0.000000671 0.000029914 -0.000006530 58 1 0.000014367 0.000040610 0.000048883 59 17 0.000513033 0.000556947 -0.000014989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418703 RMS 0.000329082 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 = 0.17703 NET REACTION COORDINATE UP TO THIS POINT = 33.25513 # 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 3.423349 -0.459899 0.750531 2 6 0 2.086805 0.417661 0.626597 3 6 0 1.988434 0.964610 -0.757951 4 6 0 1.831198 -0.075099 -1.810359 5 6 0 3.144175 -0.917349 -1.766359 6 6 0 3.390785 -1.499712 -0.383548 7 1 0 1.301026 -0.340964 0.716970 8 1 0 1.003228 -0.751354 -1.589389 9 1 0 1.688817 0.356596 -2.803631 10 1 0 3.034515 -1.716306 -2.505421 11 1 0 3.990247 -0.307385 -2.097997 12 1 0 2.601408 -2.230676 -0.162850 13 6 0 3.376064 -1.207794 2.088889 14 1 0 2.429429 -1.740134 2.225646 15 1 0 4.179837 -1.949584 2.104812 16 1 0 3.529500 -0.544981 2.944685 17 6 0 4.708033 0.371633 0.711569 18 1 0 4.716697 1.143757 1.485900 19 1 0 5.556144 -0.290125 0.898814 20 1 0 4.891562 0.854501 -0.249062 21 6 0 2.728582 2.184962 -1.195543 22 1 0 2.179899 2.718685 -1.974015 23 1 0 2.984009 2.870986 -0.392068 24 1 0 3.661796 1.857499 -1.667998 25 6 0 1.859517 1.446340 1.724558 26 1 0 2.008502 0.997055 2.708225 27 1 0 2.563001 2.281705 1.652972 28 6 0 0.401873 1.959609 1.634955 29 1 0 -0.279165 1.146754 1.896343 30 1 0 0.254967 2.761342 2.364120 31 6 0 -0.355073 1.684893 -0.752917 32 1 0 -0.418818 2.158615 -1.732974 33 6 0 0.152585 2.468035 0.252695 34 6 0 0.476612 3.907050 0.006629 35 1 0 1.374881 4.237295 0.537039 36 1 0 0.561641 4.154744 -1.052753 37 1 0 -0.354079 4.501823 0.410033 38 6 0 -1.171885 0.434903 -0.621109 39 1 0 -0.892016 -0.160856 0.250730 40 7 0 6.470073 -3.278574 -0.170828 41 1 0 6.167563 -4.242361 -0.050544 42 1 0 6.954312 -3.231471 -1.062097 43 1 0 7.169675 -3.100922 0.547113 44 1 0 4.341168 -2.050108 -0.373817 45 1 0 -1.017873 -0.187650 -1.506284 46 6 0 -2.680701 0.780349 -0.525325 47 1 0 -2.863486 1.311790 0.413280 48 1 0 -2.935573 1.472959 -1.338113 49 6 0 -3.571105 -0.437633 -0.616097 50 6 0 -3.623992 -1.112444 -1.959380 51 1 0 -2.730881 -1.721484 -2.149140 52 1 0 -4.491295 -1.764969 -2.066818 53 1 0 -3.675674 -0.362237 -2.759216 54 6 0 -4.263992 -0.835130 0.462722 55 1 0 -4.187769 -0.246948 1.375309 56 6 0 -5.162093 -2.018645 0.553803 57 1 0 -4.939625 -2.608606 1.443811 58 1 0 -5.105706 -2.669205 -0.316103 59 17 0 -6.894048 -1.526906 0.720773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3610282 0.0970736 0.0879968 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2045.4902414957 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46708037/Gau-2711026.chk" B after Tr= -0.000011 -0.000015 0.000031 Rot= 1.000000 0.000010 0.000009 -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) = -1298.97417402 A.U. after 11 cycles NFock= 11 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 0.11967183D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001365715 0.000991476 -0.000331811 2 6 0.002129223 -0.000330126 0.000746209 3 6 -0.000845412 0.000069136 -0.000377063 4 6 -0.000364621 -0.000105675 0.000113347 5 6 -0.000189943 0.000107289 -0.000166756 6 6 0.000047563 -0.000148688 -0.000268930 7 1 -0.000705725 -0.000537139 -0.000011154 8 1 0.000068740 0.000053001 0.000052435 9 1 0.000065206 0.000082483 -0.000081726 10 1 0.000079268 0.000117434 0.000127433 11 1 -0.000067976 -0.000055745 0.000040634 12 1 0.000094296 -0.000001486 -0.000026022 13 6 0.000038856 -0.000017393 0.000553791 14 1 0.000202793 0.000129876 -0.000014927 15 1 -0.000299095 0.000210735 0.000021307 16 1 -0.000019774 -0.000439463 -0.000530352 17 6 -0.000452850 0.000510013 0.000236313 18 1 -0.000102012 -0.000094779 -0.000080737 19 1 0.000478201 -0.000314352 0.000064932 20 1 -0.000003141 0.000045898 -0.000227376 21 6 -0.000355209 -0.000010199 0.000084375 22 1 0.000096116 -0.000014257 -0.000099798 23 1 -0.000028728 0.000043548 -0.000036885 24 1 0.000038753 -0.000063228 0.000161195 25 6 -0.000049013 -0.000256903 0.000324032 26 1 0.000004412 0.000184677 -0.000417902 27 1 -0.000237476 -0.000291313 -0.000016959 28 6 -0.000351446 0.000326307 0.000191569 29 1 -0.000000398 -0.000003133 0.000035758 30 1 0.000025945 -0.000096760 -0.000054771 31 6 0.000613394 -0.000581462 -0.000181616 32 1 -0.000055237 0.000124348 -0.000417129 33 6 -0.000075921 0.000063167 0.000359509 34 6 -0.000108808 0.000490707 0.000319919 35 1 -0.000605423 -0.000199852 -0.000404840 36 1 -0.000073417 -0.000027158 0.000358144 37 1 0.000599735 -0.000225734 -0.000166669 38 6 0.000398830 0.000150888 -0.000072876 39 1 -0.000053184 -0.000210941 0.000322306 40 7 0.001434088 -0.000936290 0.001947975 41 1 0.001203554 0.002305071 -0.000480207 42 1 -0.000507153 -0.000467157 0.000794927 43 1 -0.002224599 -0.000826903 -0.002199044 44 1 -0.000258824 0.000054443 -0.000041333 45 1 -0.000010626 -0.000417975 -0.000434318 46 6 0.000339630 -0.000027862 0.000088642 47 1 -0.000079462 0.000027933 -0.000042794 48 1 -0.000005522 -0.000170710 0.000141861 49 6 0.000455310 0.000128770 -0.000036080 50 6 0.000649222 0.000581365 -0.001302459 51 1 -0.000707008 0.000502508 0.000129128 52 1 0.000612429 0.000491176 -0.000188545 53 1 -0.000188816 -0.001597323 0.001361905 54 6 0.000113344 0.000071193 0.000226264 55 1 -0.000011555 -0.000047582 -0.000056051 56 6 0.000120114 0.000160532 -0.000029286 57 1 0.000003908 -0.000022164 0.000037592 58 1 -0.000002728 -0.000047325 -0.000031071 59 17 0.000493887 0.000563101 -0.000014014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305071 RMS 0.000537700 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 = 0.18241 NET REACTION COORDINATE UP TO THIS POINT = 33.43755 # 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 3.418432 -0.457823 0.749103 2 6 0 2.087667 0.414915 0.628750 3 6 0 1.980970 0.965300 -0.757713 4 6 0 1.826171 -0.074939 -1.810640 5 6 0 3.140422 -0.914266 -1.767979 6 6 0 3.388108 -1.498006 -0.386030 7 1 0 1.296953 -0.342638 0.718592 8 1 0 0.999820 -0.752900 -1.589287 9 1 0 1.681623 0.358043 -2.803499 10 1 0 3.032918 -1.711960 -2.508181 11 1 0 3.984608 -0.301723 -2.098507 12 1 0 2.599012 -2.229496 -0.166182 13 6 0 3.374172 -1.208986 2.086828 14 1 0 2.428267 -1.742447 2.222825 15 1 0 4.178277 -1.949286 2.101972 16 1 0 3.526459 -0.547377 2.941805 17 6 0 4.704239 0.373461 0.711058 18 1 0 4.712688 1.144990 1.486028 19 1 0 5.553164 -0.289683 0.896868 20 1 0 4.886861 0.856959 -0.250070 21 6 0 2.724366 2.184551 -1.194826 22 1 0 2.179467 2.718529 -1.976884 23 1 0 2.977649 2.872275 -0.392086 24 1 0 3.659316 1.854282 -1.662834 25 6 0 1.857417 1.443923 1.725701 26 1 0 2.005147 0.995257 2.708961 27 1 0 2.560783 2.278579 1.654890 28 6 0 0.399799 1.959513 1.636109 29 1 0 -0.282427 1.147899 1.897800 30 1 0 0.254662 2.761530 2.364520 31 6 0 -0.346270 1.678642 -0.754948 32 1 0 -0.405180 2.149610 -1.737424 33 6 0 0.152876 2.466459 0.253349 34 6 0 0.474482 3.905711 0.006643 35 1 0 1.369594 4.237339 0.540830 36 1 0 0.563168 4.152299 -1.052892 37 1 0 -0.358415 4.498891 0.406233 38 6 0 -1.166349 0.430292 -0.622054 39 1 0 -0.887253 -0.166712 0.249742 40 7 0 6.468976 -3.276360 -0.168828 41 1 0 6.173014 -4.237143 -0.051139 42 1 0 6.955834 -3.233455 -1.057176 43 1 0 7.159935 -3.100022 0.548118 44 1 0 4.337916 -2.048204 -0.377781 45 1 0 -1.014825 -0.193959 -1.507400 46 6 0 -2.674724 0.779150 -0.524657 47 1 0 -2.855790 1.311037 0.414001 48 1 0 -2.928297 1.471984 -1.337383 49 6 0 -3.567448 -0.437378 -0.615379 50 6 0 -3.617208 -1.112962 -1.958272 51 1 0 -2.722782 -1.714561 -2.145591 52 1 0 -4.476601 -1.769658 -2.066804 53 1 0 -3.673783 -0.369166 -2.758067 54 6 0 -4.261429 -0.833735 0.463226 55 1 0 -4.184204 -0.245523 1.375691 56 6 0 -5.160355 -2.016546 0.553973 57 1 0 -4.937906 -2.606652 1.443955 58 1 0 -5.103963 -2.666772 -0.316183 59 17 0 -6.892115 -1.524175 0.720931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3614118 0.0971927 0.0881182 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2046.5286817793 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000041 -0.000112 -0.000045 Rot= 1.000000 0.000003 0.000005 -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) = -1298.97426588 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 0.11762929D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315605 -0.000395993 0.000146373 2 6 -0.001473955 -0.000116165 -0.000536466 3 6 -0.000810207 0.000217844 0.000413956 4 6 -0.000351100 0.000027624 -0.000087707 5 6 -0.000400709 0.000273522 -0.000129090 6 6 -0.000290584 0.000222708 -0.000187131 7 1 0.000614489 0.000360327 -0.000028018 8 1 0.000059680 0.000004856 -0.000003683 9 1 0.000084632 -0.000105578 0.000093184 10 1 0.000049329 -0.000081749 -0.000026441 11 1 0.000171300 -0.000007570 -0.000027030 12 1 0.000055129 -0.000015015 0.000012464 13 6 -0.000318251 -0.000083036 -0.000400437 14 1 0.000079261 0.000056609 0.000038597 15 1 0.000055898 -0.000076613 -0.000058319 16 1 0.000110250 0.000129481 0.000329649 17 6 -0.000052908 0.000002921 -0.000086496 18 1 0.000004453 -0.000114999 -0.000110474 19 1 -0.000175400 0.000250646 -0.000026140 20 1 0.000040948 -0.000056127 0.000175395 21 6 -0.000454587 0.000129351 -0.000563803 22 1 0.000336437 -0.000314909 0.000226350 23 1 0.000022276 -0.000029474 0.000013943 24 1 -0.000242041 0.000137669 0.000298579 25 6 -0.000192389 -0.000136417 0.000182768 26 1 0.000038272 -0.000003112 0.000099864 27 1 0.000058651 0.000087909 -0.000011264 28 6 -0.000128847 -0.000191914 -0.000058284 29 1 -0.000027987 -0.000084618 0.000034358 30 1 -0.000004263 0.000154452 0.000099066 31 6 0.001047282 -0.000458977 -0.000044696 32 1 -0.000114777 0.000033198 0.000127533 33 6 -0.000101114 -0.000162411 -0.000298100 34 6 0.000121809 0.000060302 -0.000037152 35 1 -0.000415817 -0.000057644 -0.000350051 36 1 -0.000084142 -0.000035475 0.000529129 37 1 0.000241550 -0.000079725 -0.000026842 38 6 0.000313448 -0.000297869 -0.000188955 39 1 -0.000081085 0.000026501 0.000134171 40 7 -0.001513636 0.000870512 -0.001809465 41 1 -0.000861770 -0.001908247 0.000306042 42 1 0.000290174 0.000352385 -0.000316675 43 1 0.002002825 0.000755884 0.001881161 44 1 0.000048772 0.000018831 0.000120749 45 1 -0.000056067 0.000035226 -0.000010594 46 6 0.000525523 -0.000132625 0.000052246 47 1 -0.000087130 0.000021748 -0.000017585 48 1 -0.000080321 -0.000069938 0.000062131 49 6 0.000529490 0.000299672 -0.000038937 50 6 0.000837406 0.000981247 0.000772677 51 1 0.001135551 -0.000762834 -0.000265858 52 1 -0.001428607 -0.001023188 -0.000068263 53 1 -0.000189033 0.000588530 -0.000323856 54 6 0.000234383 0.000137485 0.000037991 55 1 -0.000070389 -0.000051328 -0.000042146 56 6 0.000124548 0.000142092 0.000020478 57 1 -0.000041169 -0.000032422 0.000003595 58 1 -0.000032287 -0.000054204 -0.000016517 59 17 0.000531202 0.000560640 -0.000015974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002002825 RMS 0.000459544 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 = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 33.61284 # 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 3.416885 -0.458258 0.748374 2 6 0 2.081834 0.414754 0.627928 3 6 0 1.972951 0.966500 -0.756971 4 6 0 1.822124 -0.074943 -1.810700 5 6 0 3.137439 -0.911372 -1.769359 6 6 0 3.385877 -1.496514 -0.387982 7 1 0 1.295930 -0.344605 0.719361 8 1 0 0.997689 -0.755246 -1.589665 9 1 0 1.675964 0.357627 -2.803335 10 1 0 3.032091 -1.708738 -2.510223 11 1 0 3.981273 -0.297533 -2.099224 12 1 0 2.597733 -2.229185 -0.169059 13 6 0 3.372778 -1.209785 2.085218 14 1 0 2.427217 -1.742846 2.222112 15 1 0 4.176844 -1.950975 2.098080 16 1 0 3.527158 -0.549518 2.942490 17 6 0 4.701266 0.374366 0.710034 18 1 0 4.707308 1.148443 1.482274 19 1 0 5.550291 -0.285135 0.900121 20 1 0 4.885238 0.855302 -0.251728 21 6 0 2.719232 2.184501 -1.194865 22 1 0 2.176603 2.716129 -1.979032 23 1 0 2.970450 2.873274 -0.391965 24 1 0 3.655611 1.853646 -1.658580 25 6 0 1.854272 1.441876 1.727357 26 1 0 2.000872 0.991494 2.710372 27 1 0 2.558661 2.276094 1.657927 28 6 0 0.397250 1.959347 1.637493 29 1 0 -0.286548 1.149102 1.900529 30 1 0 0.253480 2.764028 2.364175 31 6 0 -0.336270 1.672252 -0.757534 32 1 0 -0.390866 2.140821 -1.741826 33 6 0 0.154013 2.464469 0.253234 34 6 0 0.472141 3.904315 0.007904 35 1 0 1.365701 4.239455 0.538067 36 1 0 0.556400 4.152264 -1.049613 37 1 0 -0.360710 4.493885 0.409559 38 6 0 -1.161204 0.426215 -0.622626 39 1 0 -0.884074 -0.170827 0.250421 40 7 0 6.468087 -3.275420 -0.167861 41 1 0 6.182134 -4.242033 -0.036913 42 1 0 6.953994 -3.236553 -1.056403 43 1 0 7.161130 -3.080615 0.550003 44 1 0 4.336033 -2.046320 -0.380407 45 1 0 -1.012458 -0.200085 -1.507274 46 6 0 -2.668575 0.778504 -0.523547 47 1 0 -2.848557 1.310316 0.415401 48 1 0 -2.922891 1.471216 -1.335688 49 6 0 -3.561474 -0.437276 -0.614278 50 6 0 -3.611904 -1.113362 -1.957003 51 1 0 -2.715075 -1.713152 -2.150992 52 1 0 -4.472749 -1.774255 -2.062088 53 1 0 -3.678849 -0.368990 -2.754363 54 6 0 -4.258404 -0.832530 0.463223 55 1 0 -4.183195 -0.244169 1.375452 56 6 0 -5.158649 -2.014676 0.553748 57 1 0 -4.936915 -2.605181 1.443703 58 1 0 -5.103230 -2.665221 -0.316348 59 17 0 -6.890009 -1.521263 0.720919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3617303 0.0973065 0.0882313 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2047.3302050257 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000093 -0.000069 0.000089 Rot= 1.000000 0.000021 0.000008 -0.000023 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97435432 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 0.11809615D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000978736 0.000472109 -0.000281792 2 6 0.001155183 -0.000139232 0.000486084 3 6 -0.001130445 0.000190135 -0.000034967 4 6 -0.000251475 -0.000146424 -0.000059244 5 6 -0.000208540 0.000319853 -0.000063566 6 6 0.000045138 0.000015800 -0.000240074 7 1 -0.000417804 -0.000301480 0.000008219 8 1 0.000031789 0.000013418 -0.000021289 9 1 0.000041593 -0.000007750 -0.000004125 10 1 0.000008261 -0.000090365 -0.000022199 11 1 0.000021284 -0.000055408 0.000035741 12 1 -0.000015944 -0.000011501 0.000060610 13 6 0.000343305 0.000050305 0.000296252 14 1 -0.000135298 -0.000063612 0.000033079 15 1 -0.000209333 0.000102730 0.000022526 16 1 -0.000002813 -0.000263337 -0.000399855 17 6 -0.000618289 0.000638386 -0.000010473 18 1 -0.000041074 -0.000033428 -0.000003111 19 1 0.000488569 -0.000410239 0.000071752 20 1 0.000032254 -0.000008796 -0.000050252 21 6 -0.000287309 0.000004095 0.000093055 22 1 0.000150220 0.000061167 -0.000062390 23 1 -0.000035847 -0.000040379 -0.000199982 24 1 -0.000134100 0.000041060 0.000219137 25 6 -0.000226129 -0.000273551 0.000068056 26 1 0.000009185 0.000068434 -0.000139256 27 1 -0.000039304 -0.000060911 -0.000041427 28 6 -0.000432188 0.000206476 0.000041362 29 1 0.000096045 0.000072359 -0.000074938 30 1 0.000004728 -0.000215577 -0.000163239 31 6 0.001061548 -0.000339252 0.000239237 32 1 -0.000183074 -0.000024019 0.000435256 33 6 -0.000278500 -0.000254590 -0.000134639 34 6 -0.000556916 -0.000784916 -0.000238663 35 1 0.000745603 0.000104733 0.000524456 36 1 0.000042806 0.000188900 -0.000808584 37 1 -0.000458625 0.000278144 0.000327003 38 6 0.000526493 -0.000382755 -0.000068564 39 1 -0.000016883 0.000218724 -0.000191231 40 7 0.000184839 -0.001283137 0.002453589 41 1 0.000466249 0.001643477 -0.000213187 42 1 0.000493269 0.000107582 -0.000692827 43 1 -0.001221233 -0.000376915 -0.001483732 44 1 0.000010103 -0.000018534 0.000055181 45 1 -0.000053738 0.000212717 0.000192730 46 6 0.000709686 -0.000150424 0.000080992 47 1 -0.000055762 -0.000001115 -0.000015768 48 1 -0.000031517 0.000104347 -0.000115289 49 6 0.000107784 -0.000302621 0.000205759 50 6 -0.000343143 -0.001126433 0.000691876 51 1 -0.000020858 0.000149493 0.000058067 52 1 0.000476560 0.000161218 0.000145870 53 1 0.000092201 0.000860595 -0.000862481 54 6 0.000304900 0.000058860 -0.000190611 55 1 0.000005748 0.000098483 0.000087327 56 6 0.000176691 0.000082775 -0.000055196 57 1 0.000001009 0.000010835 -0.000010869 58 1 0.000015030 0.000004875 0.000044125 59 17 0.000536803 0.000624618 -0.000023524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453589 RMS 0.000430880 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 = 0.17917 NET REACTION COORDINATE UP TO THIS POINT = 33.79201 # 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 3.412810 -0.456691 0.746863 2 6 0 2.080947 0.411882 0.629948 3 6 0 1.963288 0.967275 -0.756645 4 6 0 1.817554 -0.075256 -1.811399 5 6 0 3.134313 -0.908498 -1.770980 6 6 0 3.384261 -1.494900 -0.390339 7 1 0 1.293039 -0.347269 0.722091 8 1 0 0.995145 -0.758246 -1.591276 9 1 0 1.669635 0.357655 -2.803658 10 1 0 3.030175 -1.705407 -2.512812 11 1 0 3.977069 -0.293082 -2.100478 12 1 0 2.596591 -2.228360 -0.171789 13 6 0 3.372013 -1.211600 2.083073 14 1 0 2.425124 -1.743972 2.219913 15 1 0 4.174803 -1.953599 2.094516 16 1 0 3.527241 -0.552315 2.939618 17 6 0 4.697226 0.376761 0.709149 18 1 0 4.699434 1.153662 1.477221 19 1 0 5.546488 -0.282939 0.903547 20 1 0 4.883836 0.853334 -0.253996 21 6 0 2.712710 2.184495 -1.193863 22 1 0 2.174852 2.716214 -1.982281 23 1 0 2.960597 2.874916 -0.391320 24 1 0 3.651376 1.852510 -1.651926 25 6 0 1.851679 1.439173 1.728487 26 1 0 1.996788 0.989419 2.711520 27 1 0 2.556283 2.272774 1.659451 28 6 0 0.394968 1.958620 1.637720 29 1 0 -0.289948 1.149312 1.899246 30 1 0 0.251480 2.762243 2.364184 31 6 0 -0.327678 1.666423 -0.757211 32 1 0 -0.382889 2.134485 -1.739514 33 6 0 0.154681 2.462888 0.253990 34 6 0 0.469941 3.902448 0.006795 35 1 0 1.361051 4.240265 0.544630 36 1 0 0.559003 4.150169 -1.051916 37 1 0 -0.368699 4.489638 0.404987 38 6 0 -1.154692 0.422149 -0.623069 39 1 0 -0.876564 -0.175760 0.248183 40 7 0 6.468150 -3.273739 -0.164705 41 1 0 6.184605 -4.237046 -0.027478 42 1 0 6.949164 -3.239403 -1.058355 43 1 0 7.163403 -3.073030 0.545690 44 1 0 4.334640 -2.043983 -0.382004 45 1 0 -1.007570 -0.202168 -1.508197 46 6 0 -2.661043 0.776733 -0.522827 47 1 0 -2.839592 1.308129 0.416626 48 1 0 -2.914090 1.470997 -1.334539 49 6 0 -3.557288 -0.437501 -0.613785 50 6 0 -3.608780 -1.113525 -1.956421 51 1 0 -2.709757 -1.708995 -2.151111 52 1 0 -4.464564 -1.778107 -2.060035 53 1 0 -3.675117 -0.366477 -2.755478 54 6 0 -4.254933 -0.831308 0.463468 55 1 0 -4.178782 -0.242597 1.375762 56 6 0 -5.156546 -2.012555 0.553761 57 1 0 -4.935217 -2.603203 1.443677 58 1 0 -5.101444 -2.663261 -0.316136 59 17 0 -6.887574 -1.517876 0.720913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3621327 0.0974289 0.0883541 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2048.3795817515 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.98D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000074 -0.000054 -0.000047 Rot= 1.000000 -0.000005 0.000003 -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) = -1298.97444807 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 0.11619465D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150700 -0.000498641 0.000057065 2 6 -0.001056199 0.000255135 -0.000732096 3 6 -0.000856900 0.000081529 0.000556120 4 6 -0.000302625 -0.000143272 0.000041300 5 6 -0.000215427 0.000180559 -0.000211966 6 6 -0.000247021 0.000226981 -0.000067032 7 1 0.000207121 0.000119316 -0.000025227 8 1 0.000019768 -0.000001052 -0.000017092 9 1 0.000044268 -0.000008704 -0.000022770 10 1 0.000058187 -0.000017937 0.000057505 11 1 0.000037145 -0.000022999 0.000019989 12 1 0.000012284 0.000000412 0.000034910 13 6 -0.000522322 -0.000110211 -0.000406839 14 1 0.000312485 0.000141261 0.000066140 15 1 -0.000006437 0.000033712 -0.000087712 16 1 0.000089426 0.000073606 0.000237458 17 6 -0.000281388 -0.000410454 -0.000292610 18 1 0.000167934 0.000321888 0.000480817 19 1 -0.000025936 0.000150327 0.000069155 20 1 0.000027347 0.000105384 -0.000204482 21 6 -0.000458349 0.000232335 -0.000354702 22 1 0.000299502 -0.000244832 0.000292501 23 1 -0.000002686 -0.000057224 -0.000175864 24 1 -0.000168264 0.000017414 0.000263746 25 6 -0.000244471 -0.000176841 0.000084301 26 1 0.000035056 -0.000035990 0.000160102 27 1 0.000118771 0.000149099 0.000001661 28 6 -0.000092308 -0.000247939 0.000102906 29 1 -0.000011099 -0.000139097 -0.000004672 30 1 -0.000013359 0.000278404 0.000194741 31 6 0.001098803 -0.000953893 0.000366744 32 1 -0.000101019 0.000469007 -0.000838107 33 6 0.000025903 0.000001500 0.000010473 34 6 -0.000052478 0.000367734 0.000450537 35 1 -0.000644002 -0.000192865 -0.000458329 36 1 -0.000010129 -0.000049868 0.000274297 37 1 0.000452535 -0.000214882 -0.000145850 38 6 0.000290360 -0.000257817 0.000134687 39 1 -0.000066177 -0.000108459 0.000164379 40 7 0.000309392 0.000729873 -0.001134764 41 1 -0.000277931 -0.000783349 0.000223657 42 1 -0.000362883 0.000121268 0.000872845 43 1 0.000260345 0.000019855 0.000099972 44 1 0.000071981 0.000030138 -0.000035080 45 1 0.000021854 -0.000138905 -0.000220574 46 6 0.000388532 -0.000152505 -0.000013975 47 1 -0.000108514 0.000011988 -0.000001788 48 1 -0.000057300 -0.000063784 0.000047653 49 6 0.000429239 0.000018755 -0.000039622 50 6 0.000962160 0.000999190 -0.000371783 51 1 0.000260914 -0.000101589 0.000024790 52 1 -0.000621518 -0.000249746 -0.000154549 53 1 -0.000239149 -0.000574979 0.000517628 54 6 0.000186475 0.000100431 0.000141354 55 1 -0.000031866 -0.000070765 -0.000055463 56 6 0.000163467 0.000181368 0.000044011 57 1 -0.000008613 -0.000003795 0.000016968 58 1 -0.000003316 -0.000007922 -0.000001279 59 17 0.000587732 0.000621848 -0.000036180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134764 RMS 0.000327837 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 = 0.18152 NET REACTION COORDINATE UP TO THIS POINT = 33.97353 # 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 3.410179 -0.456843 0.746369 2 6 0 2.074590 0.412605 0.629001 3 6 0 1.954165 0.968273 -0.755788 4 6 0 1.813732 -0.076068 -1.811230 5 6 0 3.131644 -0.906209 -1.771954 6 6 0 3.382182 -1.493628 -0.391659 7 1 0 1.289343 -0.347701 0.723338 8 1 0 0.992863 -0.761473 -1.592741 9 1 0 1.664426 0.357174 -2.803296 10 1 0 3.029705 -1.703055 -2.514036 11 1 0 3.973631 -0.289215 -2.100473 12 1 0 2.595355 -2.228154 -0.173704 13 6 0 3.369798 -1.211546 2.081611 14 1 0 2.424218 -1.744608 2.220249 15 1 0 4.173692 -1.952888 2.090833 16 1 0 3.526286 -0.553253 2.940020 17 6 0 4.693914 0.377700 0.708996 18 1 0 4.698041 1.155058 1.479582 19 1 0 5.543928 -0.280935 0.904110 20 1 0 4.880403 0.855434 -0.254511 21 6 0 2.707688 2.183947 -1.193705 22 1 0 2.173375 2.714376 -1.984497 23 1 0 2.953728 2.876373 -0.392736 24 1 0 3.647623 1.849164 -1.646373 25 6 0 1.848739 1.438172 1.729941 26 1 0 1.992950 0.986717 2.712776 27 1 0 2.554354 2.271458 1.662196 28 6 0 0.392250 1.958520 1.639736 29 1 0 -0.292759 1.149004 1.900142 30 1 0 0.248617 2.763913 2.365241 31 6 0 -0.316565 1.659113 -0.759437 32 1 0 -0.365979 2.124846 -1.746184 33 6 0 0.155438 2.461112 0.254553 34 6 0 0.467126 3.901042 0.007692 35 1 0 1.355581 4.240959 0.544533 36 1 0 0.556276 4.148300 -1.050962 37 1 0 -0.372024 4.485228 0.405244 38 6 0 -1.149123 0.417297 -0.622762 39 1 0 -0.873517 -0.180744 0.250023 40 7 0 6.467149 -3.272395 -0.165182 41 1 0 6.183957 -4.235665 -0.018256 42 1 0 6.942242 -3.239491 -1.060158 43 1 0 7.167253 -3.065909 0.538745 44 1 0 4.333762 -2.041017 -0.383960 45 1 0 -1.003459 -0.209591 -1.507082 46 6 0 -2.654880 0.775522 -0.522663 47 1 0 -2.833350 1.307472 0.416526 48 1 0 -2.906891 1.469503 -1.334833 49 6 0 -3.552310 -0.437746 -0.613325 50 6 0 -3.603238 -1.113108 -1.956185 51 1 0 -2.700816 -1.702386 -2.154513 52 1 0 -4.457105 -1.782949 -2.057754 53 1 0 -3.681293 -0.368086 -2.753042 54 6 0 -4.251439 -0.830094 0.463636 55 1 0 -4.175082 -0.241033 1.375629 56 6 0 -5.154128 -2.010486 0.554406 57 1 0 -4.933415 -2.600658 1.444794 58 1 0 -5.099047 -2.661676 -0.315072 59 17 0 -6.884919 -1.514830 0.720834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3624683 0.0975561 0.0884824 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2049.2800960058 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.98D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000068 -0.000086 0.000016 Rot= 1.000000 0.000012 0.000003 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97454139 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 0.11560949D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000929692 0.000643676 -0.000287174 2 6 0.001075094 -0.000464345 0.000594762 3 6 -0.001163914 0.000410538 0.000002110 4 6 -0.000278687 -0.000182639 -0.000192618 5 6 -0.000275055 0.000246715 -0.000018276 6 6 0.000019364 0.000170479 -0.000159684 7 1 -0.000200878 -0.000196783 -0.000007119 8 1 0.000059555 0.000043953 0.000033478 9 1 0.000049916 -0.000026388 0.000009752 10 1 0.000040771 -0.000034103 -0.000005234 11 1 0.000029716 -0.000033555 0.000012591 12 1 0.000045259 -0.000031327 0.000028917 13 6 0.000176839 -0.000006964 0.000351391 14 1 -0.000019846 -0.000047363 -0.000015504 15 1 -0.000205168 0.000082032 0.000046820 16 1 0.000020505 -0.000222104 -0.000369257 17 6 -0.000042394 0.000734081 0.000294414 18 1 -0.000099636 -0.000546853 -0.000538875 19 1 -0.000075888 0.000030621 -0.000113819 20 1 -0.000026447 -0.000144153 0.000340847 21 6 -0.000418157 -0.000160941 -0.000198467 22 1 0.000139294 -0.000058659 -0.000065031 23 1 0.000039629 0.000031850 0.000072248 24 1 -0.000142800 0.000080050 0.000152779 25 6 -0.000203804 -0.000265467 0.000068991 26 1 0.000019231 0.000052063 -0.000125884 27 1 -0.000036663 -0.000045059 -0.000048258 28 6 -0.000391630 0.000303238 -0.000105033 29 1 -0.000050127 -0.000063198 0.000092721 30 1 0.000015355 -0.000143374 -0.000099411 31 6 0.001237338 -0.000234047 -0.000391848 32 1 -0.000215085 -0.000225583 0.000931355 33 6 -0.000326485 -0.000197565 -0.000201185 34 6 -0.000201674 -0.000518852 -0.000671602 35 1 0.000428660 0.000139080 0.000284623 36 1 -0.000074879 0.000010926 0.000192105 37 1 -0.000349185 0.000218549 0.000139639 38 6 0.000478018 -0.000469691 -0.000035541 39 1 -0.000035254 0.000190594 -0.000198590 40 7 -0.000434378 0.000163438 0.000568421 41 1 0.000264846 0.000287626 -0.000313020 42 1 0.000005319 -0.000332482 -0.000519933 43 1 0.000102398 -0.000028491 0.000323221 44 1 -0.000095132 -0.000031488 -0.000013864 45 1 -0.000076959 0.000172394 0.000190331 46 6 0.000627694 -0.000118343 -0.000046505 47 1 -0.000027899 0.000031189 -0.000003401 48 1 -0.000043271 -0.000021256 0.000015567 49 6 0.000351386 0.000044884 -0.000009610 50 6 -0.000267921 -0.000631258 0.000465504 51 1 0.000073289 -0.000037239 -0.000057977 52 1 0.000331627 0.000076923 0.000093726 53 1 0.000067402 0.000530060 -0.000485994 54 6 0.000274572 0.000082035 0.000019572 55 1 -0.000031037 -0.000032176 -0.000031120 56 6 0.000175586 0.000171721 0.000053587 57 1 -0.000005759 -0.000008385 0.000011607 58 1 -0.000017513 -0.000033733 -0.000012087 59 17 0.000614556 0.000645147 -0.000049158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237338 RMS 0.000305205 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 = 0.18452 NET REACTION COORDINATE UP TO THIS POINT = 34.15805 # 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 3.405969 -0.454912 0.745363 2 6 0 2.074713 0.409505 0.631306 3 6 0 1.944318 0.969536 -0.755481 4 6 0 1.809046 -0.076365 -1.812233 5 6 0 3.128310 -0.903031 -1.773166 6 6 0 3.380034 -1.491285 -0.393525 7 1 0 1.288084 -0.351006 0.725880 8 1 0 0.990279 -0.764201 -1.594057 9 1 0 1.658288 0.356950 -2.804016 10 1 0 3.028944 -1.699609 -2.515884 11 1 0 3.969292 -0.284290 -2.100910 12 1 0 2.594319 -2.227231 -0.176076 13 6 0 3.368595 -1.212584 2.080071 14 1 0 2.423220 -1.745918 2.218595 15 1 0 4.171672 -1.953665 2.088216 16 1 0 3.525496 -0.555266 2.937655 17 6 0 4.690367 0.379878 0.708902 18 1 0 4.690835 1.158118 1.476113 19 1 0 5.540399 -0.277400 0.906485 20 1 0 4.877941 0.854982 -0.254917 21 6 0 2.701675 2.183510 -1.193635 22 1 0 2.172639 2.712504 -1.989216 23 1 0 2.944332 2.877987 -0.392949 24 1 0 3.644038 1.846856 -1.639157 25 6 0 1.846556 1.435334 1.731190 26 1 0 1.989308 0.984585 2.714272 27 1 0 2.552699 2.268096 1.663815 28 6 0 0.390182 1.958506 1.640469 29 1 0 -0.296512 1.150519 1.903322 30 1 0 0.249032 2.765297 2.364558 31 6 0 -0.306363 1.652220 -0.759951 32 1 0 -0.358626 2.118123 -1.743034 33 6 0 0.155954 2.459375 0.255348 34 6 0 0.464447 3.899180 0.007202 35 1 0 1.350734 4.242884 0.547684 36 1 0 0.553551 4.146855 -1.050129 37 1 0 -0.379273 4.480527 0.403119 38 6 0 -1.143147 0.412853 -0.622614 39 1 0 -0.868131 -0.185535 0.249420 40 7 0 6.465726 -3.271317 -0.163876 41 1 0 6.192353 -4.236318 -0.009100 42 1 0 6.937251 -3.244642 -1.062372 43 1 0 7.167166 -3.053368 0.537023 44 1 0 4.331322 -2.038786 -0.387315 45 1 0 -0.999116 -0.213917 -1.506428 46 6 0 -2.648010 0.774231 -0.522844 47 1 0 -2.826356 1.307266 0.415840 48 1 0 -2.898789 1.467787 -1.335733 49 6 0 -3.547761 -0.437700 -0.613180 50 6 0 -3.599859 -1.113272 -1.955826 51 1 0 -2.693345 -1.696003 -2.157964 52 1 0 -4.447425 -1.790004 -2.054084 53 1 0 -3.684328 -0.366940 -2.753206 54 6 0 -4.247885 -0.828850 0.463610 55 1 0 -4.171219 -0.239731 1.375422 56 6 0 -5.151827 -2.008343 0.555037 57 1 0 -4.931782 -2.597587 1.446221 58 1 0 -5.096994 -2.660788 -0.313553 59 17 0 -6.882374 -1.511690 0.720611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3628253 0.0976796 0.0886086 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2050.2801165631 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000093 -0.000065 0.000019 Rot= 1.000000 0.000008 0.000003 -0.000020 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97464123 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 0.13751463D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604419 -0.000441944 0.000069734 2 6 -0.001509635 0.000331932 -0.000855196 3 6 -0.001066236 -0.000068385 0.000477201 4 6 -0.000224674 -0.000101493 0.000132199 5 6 -0.000291026 0.000295218 -0.000107854 6 6 -0.000098190 0.000071826 -0.000168022 7 1 0.000233262 0.000216414 0.000007319 8 1 0.000007104 -0.000010958 -0.000022799 9 1 -0.000002115 -0.000002265 -0.000025857 10 1 0.000013128 -0.000052201 -0.000019024 11 1 0.000040357 -0.000004856 0.000004155 12 1 -0.000033939 0.000021452 0.000022402 13 6 -0.000251149 0.000023101 -0.000443040 14 1 -0.000096321 -0.000050336 0.000057274 15 1 0.000195081 -0.000176487 -0.000058547 16 1 0.000094313 0.000189247 0.000323410 17 6 -0.000545185 -0.000099641 -0.000237165 18 1 0.000106008 0.000237461 0.000293919 19 1 0.000030953 -0.000084955 0.000017048 20 1 0.000057161 0.000093588 -0.000066749 21 6 -0.000474627 0.000116387 -0.000087586 22 1 0.000159239 -0.000096521 0.000078656 23 1 0.000007369 -0.000027824 -0.000117524 24 1 -0.000105180 0.000028281 0.000122780 25 6 -0.000174759 -0.000034733 0.000178403 26 1 0.000005033 0.000017594 0.000068918 27 1 0.000004519 0.000040074 0.000000986 28 6 -0.000192881 -0.000169841 0.000348900 29 1 0.000141163 0.000150978 -0.000166096 30 1 0.000022441 -0.000055136 -0.000008285 31 6 0.001083797 -0.001034132 0.001055197 32 1 -0.000029734 0.000489283 -0.001052973 33 6 0.000056527 -0.000246765 -0.000071114 34 6 -0.000527599 0.000026355 0.000787253 35 1 -0.000245621 -0.000081132 -0.000158206 36 1 0.000136950 0.000076088 -0.000529074 37 1 0.000295600 -0.000182967 -0.000053940 38 6 0.000420722 -0.000282486 0.000059950 39 1 -0.000028641 -0.000012606 0.000093564 40 7 0.000556613 0.000014850 0.000140197 41 1 0.000104655 0.000354177 -0.000034837 42 1 -0.000231374 -0.000013556 0.000540574 43 1 -0.000477897 -0.000259235 -0.000595218 44 1 0.000049168 0.000063854 0.000122426 45 1 -0.000022042 -0.000039397 -0.000099187 46 6 0.000547215 -0.000133994 -0.000024304 47 1 -0.000010679 -0.000003951 -0.000014343 48 1 -0.000028568 0.000018270 0.000004191 49 6 0.000337676 -0.000027924 -0.000024524 50 6 0.000768163 0.000253468 -0.000252742 51 1 -0.000170083 0.000153210 0.000031455 52 1 -0.000246720 -0.000082961 -0.000054258 53 1 -0.000070190 -0.000311353 0.000285628 54 6 0.000267513 0.000079477 -0.000001414 55 1 -0.000003350 0.000018324 0.000026666 56 6 0.000188949 0.000144938 0.000063884 57 1 0.000003465 -0.000012364 -0.000002307 58 1 -0.000015013 -0.000002597 0.000003322 59 17 0.000634866 0.000679147 -0.000065424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509635 RMS 0.000315338 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 = 0.18466 NET REACTION COORDINATE UP TO THIS POINT = 34.34271 # 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 3.405256 -0.455362 0.744481 2 6 0 2.066873 0.410495 0.630192 3 6 0 1.933732 0.970377 -0.754668 4 6 0 1.805313 -0.077499 -1.811850 5 6 0 3.125840 -0.900496 -1.774194 6 6 0 3.379136 -1.490209 -0.395272 7 1 0 1.283702 -0.351132 0.728261 8 1 0 0.988416 -0.768120 -1.595281 9 1 0 1.652632 0.355858 -2.803531 10 1 0 3.028356 -1.696863 -2.517618 11 1 0 3.965897 -0.280107 -2.101407 12 1 0 2.593750 -2.226595 -0.177925 13 6 0 3.367999 -1.213695 2.078285 14 1 0 2.421620 -1.746016 2.217735 15 1 0 4.170777 -1.956914 2.083582 16 1 0 3.527793 -0.557493 2.937883 17 6 0 4.687169 0.381301 0.708449 18 1 0 4.687571 1.159606 1.476567 19 1 0 5.537567 -0.276116 0.906453 20 1 0 4.875499 0.857086 -0.255146 21 6 0 2.695387 2.183059 -1.193339 22 1 0 2.171151 2.710318 -1.993218 23 1 0 2.934902 2.880011 -0.393931 24 1 0 3.639800 1.844575 -1.632346 25 6 0 1.843807 1.434881 1.732400 26 1 0 1.986499 0.983252 2.715221 27 1 0 2.550261 2.267172 1.664873 28 6 0 0.387875 1.958448 1.642353 29 1 0 -0.298665 1.150408 1.901850 30 1 0 0.245981 2.764160 2.366489 31 6 0 -0.296245 1.645543 -0.759954 32 1 0 -0.343958 2.109723 -1.747245 33 6 0 0.157236 2.457601 0.256142 34 6 0 0.461382 3.897808 0.007715 35 1 0 1.345202 4.244535 0.550282 36 1 0 0.553823 4.144316 -1.051599 37 1 0 -0.384644 4.476205 0.401932 38 6 0 -1.137483 0.408620 -0.621996 39 1 0 -0.864650 -0.189528 0.251110 40 7 0 6.465823 -3.270510 -0.162751 41 1 0 6.193758 -4.233761 -0.005487 42 1 0 6.934962 -3.246272 -1.061894 43 1 0 7.167820 -3.051388 0.534127 44 1 0 4.331158 -2.036107 -0.387772 45 1 0 -0.994385 -0.219451 -1.504945 46 6 0 -2.641518 0.773047 -0.523295 47 1 0 -2.819452 1.306922 0.414987 48 1 0 -2.890946 1.466582 -1.336655 49 6 0 -3.543121 -0.437862 -0.613223 50 6 0 -3.596550 -1.113357 -1.955817 51 1 0 -2.685487 -1.684318 -2.166053 52 1 0 -4.437536 -1.799525 -2.048864 53 1 0 -3.696457 -0.367890 -2.750974 54 6 0 -4.244238 -0.827613 0.463530 55 1 0 -4.167227 -0.237970 1.375055 56 6 0 -5.149424 -2.006275 0.555760 57 1 0 -4.929889 -2.594840 1.447538 58 1 0 -5.095083 -2.659773 -0.312079 59 17 0 -6.879739 -1.508456 0.720382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3631218 0.0977971 0.0887237 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2051.1583123700 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000069 -0.000110 -0.000018 Rot= 1.000000 0.000007 0.000001 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97473798 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 0.11600909D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001830044 0.000745489 -0.000309441 2 6 0.001867211 -0.000629144 0.000645469 3 6 -0.001055682 0.000373868 0.000028491 4 6 -0.000449494 -0.000186853 -0.000174492 5 6 -0.000095428 0.000161369 -0.000088007 6 6 -0.000193018 0.000264409 -0.000029108 7 1 -0.000269456 -0.000330411 -0.000001742 8 1 0.000039430 0.000009346 0.000016953 9 1 0.000036119 -0.000036369 0.000028243 10 1 0.000024264 0.000024225 0.000029757 11 1 -0.000005411 -0.000012469 0.000015302 12 1 0.000045070 -0.000018566 0.000000970 13 6 0.000106775 -0.000182825 0.000229231 14 1 0.000213277 0.000079103 0.000026592 15 1 -0.000382414 0.000321198 0.000049948 16 1 -0.000032762 -0.000289169 -0.000388636 17 6 0.000026378 0.000202154 -0.000000861 18 1 0.000046569 -0.000095347 -0.000008318 19 1 -0.000067704 0.000140534 -0.000049481 20 1 -0.000013575 -0.000022136 0.000079493 21 6 -0.000524306 -0.000070578 -0.000102806 22 1 0.000098424 -0.000094761 0.000097754 23 1 -0.000004986 -0.000002460 -0.000056771 24 1 -0.000081011 -0.000004721 0.000077366 25 6 -0.000289945 -0.000384476 -0.000077599 26 1 0.000016814 -0.000004999 -0.000052631 27 1 0.000069459 0.000059978 -0.000036606 28 6 -0.000247692 0.000049193 -0.000285079 29 1 -0.000155603 -0.000234819 0.000151706 30 1 -0.000071502 0.000316002 0.000137857 31 6 0.001222958 -0.000493530 -0.001079994 32 1 -0.000141322 -0.000210547 0.000746214 33 6 -0.000304808 0.000282328 0.000483129 34 6 0.000098165 0.000033023 -0.000608722 35 1 -0.000221818 -0.000075792 -0.000114820 36 1 -0.000134691 -0.000075776 0.000794086 37 1 0.000022883 -0.000062704 -0.000135576 38 6 0.000413028 -0.000405421 0.000163545 39 1 -0.000034098 0.000014752 -0.000044081 40 7 -0.000339885 0.000764049 -0.000932998 41 1 -0.000400825 -0.000985465 0.000216152 42 1 -0.000067609 0.000095681 0.000028469 43 1 0.000760210 0.000229238 0.000747644 44 1 0.000068680 -0.000113986 -0.000142516 45 1 0.000002904 -0.000003913 -0.000031568 46 6 0.000532694 -0.000116440 -0.000063328 47 1 -0.000049091 -0.000003506 0.000007046 48 1 -0.000010109 -0.000004166 -0.000002621 49 6 0.000364716 -0.000083708 0.000005031 50 6 0.000018278 0.000114560 0.000146905 51 1 0.000250632 -0.000169411 0.000016106 52 1 0.000019781 0.000001892 -0.000002103 53 1 -0.000058397 0.000167604 -0.000165608 54 6 0.000293953 0.000079801 -0.000012590 55 1 -0.000004205 -0.000005076 -0.000002899 56 6 0.000206620 0.000153367 0.000071508 57 1 -0.000011292 0.000003574 0.000000949 58 1 0.000006860 0.000021076 0.000019058 59 17 0.000676033 0.000701733 -0.000059968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867211 RMS 0.000360554 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 = 0.18559 NET REACTION COORDINATE UP TO THIS POINT = 34.52830 # 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 3.398623 -0.452358 0.743884 2 6 0 2.069607 0.407010 0.632758 3 6 0 1.925083 0.971251 -0.754430 4 6 0 1.801292 -0.078417 -1.812491 5 6 0 3.123530 -0.897886 -1.775077 6 6 0 3.376963 -1.488062 -0.396389 7 1 0 1.283800 -0.354432 0.731078 8 1 0 0.986660 -0.771693 -1.596069 9 1 0 1.646535 0.354592 -2.803909 10 1 0 3.028379 -1.693747 -2.519397 11 1 0 3.962239 -0.275250 -2.101238 12 1 0 2.592688 -2.226157 -0.180474 13 6 0 3.365884 -1.213676 2.077137 14 1 0 2.420840 -1.747433 2.217614 15 1 0 4.169014 -1.954426 2.081403 16 1 0 3.525200 -0.558660 2.936429 17 6 0 4.683830 0.382948 0.708765 18 1 0 4.686739 1.160043 1.479233 19 1 0 5.534381 -0.274960 0.904542 20 1 0 4.871401 0.860957 -0.254174 21 6 0 2.690143 2.182102 -1.193604 22 1 0 2.170503 2.707225 -1.997794 23 1 0 2.926422 2.881832 -0.395633 24 1 0 3.636478 1.840314 -1.625562 25 6 0 1.842032 1.432537 1.732919 26 1 0 1.983257 0.982184 2.716315 27 1 0 2.548886 2.264781 1.665931 28 6 0 0.385526 1.958552 1.643290 29 1 0 -0.302261 1.151319 1.905217 30 1 0 0.245819 2.767311 2.366084 31 6 0 -0.284648 1.638126 -0.762328 32 1 0 -0.332412 2.101507 -1.748062 33 6 0 0.156072 2.456931 0.257924 34 6 0 0.458615 3.896311 0.007735 35 1 0 1.339522 4.244538 0.552109 36 1 0 0.550567 4.143392 -1.049218 37 1 0 -0.389801 4.471726 0.400209 38 6 0 -1.132015 0.404030 -0.621591 39 1 0 -0.860712 -0.194312 0.251907 40 7 0 6.465087 -3.269603 -0.162989 41 1 0 6.195351 -4.234438 0.007852 42 1 0 6.925716 -3.249219 -1.066105 43 1 0 7.174355 -3.040360 0.526928 44 1 0 4.329848 -2.032814 -0.390159 45 1 0 -0.990335 -0.226003 -1.503620 46 6 0 -2.635435 0.772047 -0.523464 47 1 0 -2.812900 1.306568 0.414562 48 1 0 -2.882670 1.465652 -1.337566 49 6 0 -3.539381 -0.437697 -0.613194 50 6 0 -3.593805 -1.112117 -1.956065 51 1 0 -2.678119 -1.676216 -2.170201 52 1 0 -4.429702 -1.805297 -2.046267 53 1 0 -3.703435 -0.366223 -2.750415 54 6 0 -4.240903 -0.826473 0.463620 55 1 0 -4.161872 -0.236858 1.375169 56 6 0 -5.147290 -2.004275 0.556573 57 1 0 -4.928218 -2.591957 1.449004 58 1 0 -5.092740 -2.658409 -0.310604 59 17 0 -6.877510 -1.505941 0.720236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3634441 0.0979062 0.0888392 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2052.0286210229 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000068 -0.000049 0.000028 Rot= 1.000000 0.000010 0.000001 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97483335 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 0.11789868D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001825071 -0.000781290 0.000260647 2 6 -0.002712767 0.000662263 -0.000974458 3 6 -0.001394763 -0.000109088 0.000512894 4 6 -0.000237736 -0.000213189 0.000079975 5 6 -0.000426250 0.000306987 -0.000195996 6 6 -0.000143850 0.000267340 -0.000154528 7 1 0.000295797 0.000343236 -0.000033741 8 1 0.000023079 0.000008138 0.000013565 9 1 0.000014813 0.000019809 -0.000051925 10 1 0.000055917 0.000000197 0.000056228 11 1 0.000063037 -0.000023030 0.000011263 12 1 0.000027994 0.000009397 0.000026275 13 6 -0.000410818 0.000149132 -0.000293162 14 1 -0.000030185 -0.000056776 0.000016655 15 1 0.000254154 -0.000267424 -0.000072088 16 1 0.000049669 0.000161386 0.000175407 17 6 -0.000313186 0.000439689 0.000194291 18 1 -0.000071506 -0.000386889 -0.000383968 19 1 -0.000236079 0.000027183 -0.000104907 20 1 -0.000003678 -0.000071685 0.000263444 21 6 -0.000534231 -0.000030788 -0.000175393 22 1 0.000109322 -0.000051061 0.000029247 23 1 0.000057898 -0.000008590 -0.000030888 24 1 -0.000104299 0.000145053 0.000042984 25 6 -0.000091546 0.000091303 0.000274205 26 1 -0.000000795 -0.000004049 0.000126189 27 1 -0.000015278 0.000028615 0.000012341 28 6 -0.000303110 0.000054632 0.000543567 29 1 0.000134263 0.000164630 -0.000082596 30 1 0.000102138 -0.000375027 -0.000167396 31 6 0.001442617 -0.000579268 0.001434472 32 1 -0.000049074 0.000190038 -0.000282516 33 6 0.000112300 -0.000937340 -0.001250737 34 6 -0.000591172 -0.000469857 0.000453588 35 1 0.000245723 0.000198109 0.000216069 36 1 0.000104604 0.000037260 -0.000607391 37 1 -0.000189305 0.000173590 0.000106021 38 6 0.000593865 -0.000488793 -0.000129962 39 1 0.000011157 0.000106627 -0.000049481 40 7 0.000167782 -0.000688013 0.001591179 41 1 0.000631230 0.001590699 -0.000539376 42 1 -0.000003986 -0.000381735 -0.000307649 43 1 -0.000828894 -0.000416558 -0.000698625 44 1 -0.000075410 0.000063979 0.000148704 45 1 -0.000061382 0.000132943 0.000125485 46 6 0.000728981 -0.000154658 -0.000149521 47 1 -0.000052009 0.000017419 0.000005243 48 1 -0.000069621 -0.000046902 0.000062818 49 6 0.000473343 0.000132183 -0.000080054 50 6 0.000326861 -0.000182613 -0.000196062 51 1 -0.000353782 0.000205739 0.000023439 52 1 0.000181277 0.000141378 0.000014745 53 1 0.000057838 -0.000128147 0.000110764 54 6 0.000344757 0.000149263 0.000116275 55 1 -0.000077606 -0.000075789 -0.000062410 56 6 0.000255973 0.000246119 0.000132733 57 1 -0.000010733 -0.000026141 0.000003043 58 1 -0.000014779 -0.000046106 -0.000034283 59 17 0.000716370 0.000736473 -0.000074639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712767 RMS 0.000461566 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 = 0.18435 NET REACTION COORDINATE UP TO THIS POINT = 34.71266 # 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 3.400558 -0.454076 0.743517 2 6 0 2.060954 0.408688 0.631224 3 6 0 1.914595 0.972173 -0.753464 4 6 0 1.797785 -0.080008 -1.812228 5 6 0 3.121332 -0.895071 -1.775913 6 6 0 3.376090 -1.486464 -0.397732 7 1 0 1.279573 -0.354609 0.733104 8 1 0 0.985316 -0.776029 -1.596318 9 1 0 1.640060 0.352704 -2.803591 10 1 0 3.029860 -1.690491 -2.520711 11 1 0 3.958788 -0.269927 -2.100618 12 1 0 2.592510 -2.225291 -0.182028 13 6 0 3.365293 -1.214529 2.075783 14 1 0 2.420893 -1.749180 2.216550 15 1 0 4.168841 -1.955723 2.079159 16 1 0 3.524925 -0.559527 2.935011 17 6 0 4.681480 0.384278 0.708966 18 1 0 4.680700 1.158790 1.479404 19 1 0 5.532531 -0.273234 0.902998 20 1 0 4.867343 0.863867 -0.252829 21 6 0 2.684370 2.181432 -1.194080 22 1 0 2.168864 2.703390 -2.002724 23 1 0 2.917073 2.884692 -0.398079 24 1 0 3.632456 1.838507 -1.619675 25 6 0 1.839991 1.431912 1.734608 26 1 0 1.979810 0.979767 2.717911 27 1 0 2.547793 2.263399 1.668212 28 6 0 0.384153 1.959218 1.644969 29 1 0 -0.304648 1.153391 1.907830 30 1 0 0.245802 2.768794 2.365980 31 6 0 -0.275528 1.631979 -0.760652 32 1 0 -0.321814 2.094577 -1.747495 33 6 0 0.159021 2.454117 0.257089 34 6 0 0.455312 3.894835 0.008119 35 1 0 1.332337 4.249756 0.557639 36 1 0 0.551250 4.140351 -1.050097 37 1 0 -0.400060 4.466116 0.396649 38 6 0 -1.126878 0.400286 -0.620797 39 1 0 -0.857013 -0.197888 0.253250 40 7 0 6.464338 -3.268702 -0.161737 41 1 0 6.194198 -4.228721 0.012618 42 1 0 6.916498 -3.255765 -1.072393 43 1 0 7.179437 -3.038696 0.519004 44 1 0 4.329025 -2.030770 -0.391510 45 1 0 -0.985266 -0.230672 -1.501587 46 6 0 -2.629453 0.771040 -0.524316 47 1 0 -2.807237 1.307061 0.412873 48 1 0 -2.875066 1.463710 -1.339465 49 6 0 -3.535318 -0.437401 -0.613443 50 6 0 -3.590942 -1.111657 -1.956335 51 1 0 -2.671139 -1.665065 -2.176838 52 1 0 -4.418795 -1.813707 -2.042073 53 1 0 -3.713211 -0.366774 -2.749152 54 6 0 -4.237683 -0.825105 0.463429 55 1 0 -4.158546 -0.235374 1.374628 56 6 0 -5.144983 -2.002213 0.557426 57 1 0 -4.926560 -2.588452 1.451004 58 1 0 -5.090197 -2.657914 -0.308592 59 17 0 -6.875319 -1.503457 0.719870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3637248 0.0980122 0.0889451 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2052.8841020192 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000130 -0.000072 -0.000032 Rot= 1.000000 -0.000000 -0.000006 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97493782 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 0.11935923D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002500347 0.001163476 -0.000551934 2 6 0.001943439 -0.000922697 0.000927902 3 6 -0.001089141 0.000201376 -0.000223764 4 6 -0.000665008 -0.000094513 0.000001834 5 6 -0.000089980 0.000467598 0.000154715 6 6 0.000092013 -0.000067226 -0.000320182 7 1 -0.000213567 -0.000228574 -0.000004061 8 1 0.000040889 0.000006858 0.000003961 9 1 0.000096121 -0.000021779 0.000052449 10 1 -0.000033812 -0.000126423 -0.000088724 11 1 0.000058017 -0.000045723 -0.000004438 12 1 -0.000003610 0.000013390 0.000033760 13 6 0.000111645 -0.000272538 -0.000151978 14 1 -0.000095664 0.000014994 -0.000065753 15 1 0.000034097 -0.000050403 0.000104754 16 1 0.000067063 0.000097548 0.000214420 17 6 -0.000246756 -0.000323955 -0.000351327 18 1 0.000199796 0.000406392 0.000470525 19 1 0.000046130 0.000151040 0.000021038 20 1 0.000086462 0.000051262 -0.000053129 21 6 -0.000836955 -0.000161106 0.000039311 22 1 0.000004584 0.000070848 -0.000029125 23 1 0.000024479 -0.000027750 -0.000011520 24 1 0.000069578 -0.000015383 -0.000036212 25 6 -0.000431468 -0.000319585 0.000063509 26 1 0.000053471 0.000068130 -0.000248199 27 1 -0.000013213 -0.000036087 -0.000037755 28 6 -0.000309593 0.000166286 -0.000035829 29 1 0.000102902 0.000051727 -0.000122997 30 1 -0.000062266 0.000061217 -0.000015082 31 6 0.001093919 -0.001253529 -0.001326735 32 1 -0.000134291 0.000010648 -0.000009249 33 6 -0.000125729 0.000696075 0.001827115 34 6 -0.000418724 0.000327547 0.000133963 35 1 -0.000587950 -0.000245946 -0.000327072 36 1 0.000025506 0.000105065 0.000248705 37 1 0.000662392 -0.000468194 -0.000374220 38 6 0.000616524 -0.000616324 0.000375217 39 1 -0.000094027 0.000052656 -0.000027869 40 7 0.000886445 0.001750623 -0.002677461 41 1 -0.000403670 -0.001587628 0.000455961 42 1 -0.000894169 0.000024039 0.001960882 43 1 0.000382616 -0.000084212 0.000310196 44 1 0.000040047 -0.000113070 -0.000089565 45 1 -0.000034362 0.000078727 -0.000074869 46 6 0.000699744 -0.000123761 -0.000032960 47 1 -0.000045528 -0.000003359 -0.000011262 48 1 -0.000069861 0.000051235 -0.000022130 49 6 0.000376683 -0.000040928 -0.000015965 50 6 0.000423413 0.000114059 0.000117788 51 1 0.000056348 -0.000031600 -0.000018121 52 1 -0.000257030 -0.000144269 -0.000010345 53 1 -0.000014756 0.000127278 -0.000100662 54 6 0.000393161 0.000131439 -0.000096555 55 1 -0.000022239 0.000037861 0.000054775 56 6 0.000259785 0.000214257 0.000142824 57 1 -0.000005380 -0.000026029 -0.000024449 58 1 -0.000036584 -0.000018405 -0.000015921 59 17 0.000788411 0.000757344 -0.000108186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677461 RMS 0.000532533 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 = 0.18180 NET REACTION COORDINATE UP TO THIS POINT = 34.89446 # 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 3.394028 -0.450556 0.742678 2 6 0 2.062559 0.405614 0.633782 3 6 0 1.905588 0.972507 -0.753408 4 6 0 1.793993 -0.081242 -1.812255 5 6 0 3.119580 -0.892599 -1.776259 6 6 0 3.375067 -1.485163 -0.398996 7 1 0 1.278579 -0.356852 0.736636 8 1 0 0.984129 -0.780535 -1.597059 9 1 0 1.634900 0.350997 -2.803489 10 1 0 3.029783 -1.687588 -2.522479 11 1 0 3.956040 -0.265635 -2.100243 12 1 0 2.591730 -2.224563 -0.183979 13 6 0 3.364544 -1.215403 2.074699 14 1 0 2.419408 -1.749750 2.214579 15 1 0 4.168217 -1.957540 2.074814 16 1 0 3.526199 -0.562967 2.937144 17 6 0 4.678240 0.385878 0.709071 18 1 0 4.681800 1.159318 1.483429 19 1 0 5.529253 -0.271624 0.900728 20 1 0 4.864282 0.869196 -0.251282 21 6 0 2.678163 2.180535 -1.194234 22 1 0 2.167981 2.700894 -2.008228 23 1 0 2.906483 2.886314 -0.398817 24 1 0 3.629225 1.835940 -1.612262 25 6 0 1.838242 1.430541 1.734988 26 1 0 1.977612 0.979487 2.718279 27 1 0 2.546403 2.261578 1.668693 28 6 0 0.382160 1.959735 1.646140 29 1 0 -0.306414 1.153900 1.906905 30 1 0 0.244598 2.768200 2.367746 31 6 0 -0.264443 1.624869 -0.762422 32 1 0 -0.309225 2.085756 -1.749981 33 6 0 0.157241 2.454495 0.260280 34 6 0 0.451886 3.893971 0.007374 35 1 0 1.325305 4.250074 0.559675 36 1 0 0.550858 4.138891 -1.050699 37 1 0 -0.404273 4.462783 0.392614 38 6 0 -1.121421 0.395946 -0.619800 39 1 0 -0.853428 -0.202052 0.254712 40 7 0 6.464019 -3.268398 -0.162704 41 1 0 6.196054 -4.231069 0.021636 42 1 0 6.911379 -3.257305 -1.070435 43 1 0 7.182733 -3.034662 0.513537 44 1 0 4.328363 -2.028269 -0.392369 45 1 0 -0.980553 -0.235517 -1.499894 46 6 0 -2.623453 0.770126 -0.525010 47 1 0 -2.801287 1.307509 0.411366 48 1 0 -2.866786 1.462383 -1.341395 49 6 0 -3.531554 -0.437249 -0.613675 50 6 0 -3.588659 -1.111135 -1.956563 51 1 0 -2.663894 -1.653503 -2.184376 52 1 0 -4.410169 -1.822293 -2.037925 53 1 0 -3.723644 -0.365529 -2.747904 54 6 0 -4.234531 -0.823706 0.463286 55 1 0 -4.154890 -0.233427 1.374208 56 6 0 -5.142812 -2.000154 0.558323 57 1 0 -4.924709 -2.585295 1.452670 58 1 0 -5.088209 -2.657183 -0.306744 59 17 0 -6.873152 -1.500942 0.719579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3639531 0.0981154 0.0890483 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2053.6419069526 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000024 -0.000096 0.000009 Rot= 1.000000 0.000014 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) = -1298.97506440 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 0.12114577D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001316571 -0.000767720 0.000368786 2 6 -0.001891547 0.000406299 -0.000642823 3 6 -0.001553138 0.000062279 0.000447472 4 6 -0.000330659 -0.000384079 0.000000839 5 6 -0.000296011 0.000257026 -0.000395481 6 6 -0.000512360 0.000596726 0.000051829 7 1 0.000260775 0.000219058 -0.000030442 8 1 0.000028333 0.000054991 0.000014772 9 1 0.000035681 0.000009661 -0.000049062 10 1 0.000048048 0.000071679 0.000118125 11 1 0.000008757 -0.000050068 0.000021850 12 1 0.000027818 -0.000037981 0.000000319 13 6 0.000059942 -0.000059260 -0.000009053 14 1 0.000134888 0.000010624 0.000133977 15 1 -0.000368251 0.000350665 -0.000035046 16 1 -0.000127464 -0.000263187 -0.000512064 17 6 -0.000552734 0.000932382 0.000325603 18 1 -0.000078325 -0.000409186 -0.000440924 19 1 0.000070895 -0.000254852 -0.000047290 20 1 0.000006303 -0.000082783 0.000154599 21 6 -0.000703422 0.000111122 -0.000274382 22 1 0.000148764 -0.000164773 0.000326461 23 1 0.000052356 -0.000089623 -0.000171468 24 1 -0.000135054 0.000109969 0.000032086 25 6 -0.000083750 -0.000103804 0.000111548 26 1 -0.000007744 -0.000001184 0.000161682 27 1 0.000022529 0.000071829 -0.000022776 28 6 -0.000128322 -0.000201429 0.000168075 29 1 -0.000153219 -0.000236908 0.000111749 30 1 -0.000026459 0.000275888 0.000225435 31 6 0.001869673 -0.000500980 0.001058635 32 1 -0.000117711 0.000126723 0.000056694 33 6 0.000024414 -0.000713550 -0.001416528 34 6 -0.000075981 -0.000366784 -0.000134202 35 1 0.000008256 0.000121634 0.000024801 36 1 -0.000041892 -0.000108666 0.000302373 37 1 -0.000342572 0.000248547 0.000023119 38 6 0.000608400 -0.000325612 0.000103341 39 1 -0.000029435 0.000015707 0.000025814 40 7 -0.001168635 -0.001012657 0.002301813 41 1 0.000473103 0.001461523 -0.000620693 42 1 0.000638428 -0.000380506 -0.001952424 43 1 0.000034434 0.000034696 0.000314700 44 1 0.000120890 -0.000017710 0.000062048 45 1 -0.000070625 -0.000134883 -0.000121376 46 6 0.000812130 -0.000171275 -0.000163647 47 1 -0.000067688 0.000003920 0.000025825 48 1 -0.000077895 -0.000012504 0.000049842 49 6 0.000492006 0.000018667 -0.000017147 50 6 0.000120189 0.000259928 -0.000341255 51 1 -0.000101050 -0.000059930 0.000052655 52 1 0.000205478 0.000217487 -0.000028622 53 1 -0.000029853 -0.000285675 0.000265196 54 6 0.000380173 0.000161110 -0.000038413 55 1 -0.000020396 -0.000004614 0.000011823 56 6 0.000275064 0.000219514 0.000114056 57 1 -0.000018376 -0.000031597 -0.000005039 58 1 -0.000015325 0.000016117 0.000007664 59 17 0.000841594 0.000788011 -0.000105450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301813 RMS 0.000478666 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 = 0.18097 NET REACTION COORDINATE UP TO THIS POINT = 35.07543 # 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 3.394188 -0.451237 0.742341 2 6 0 2.056892 0.405913 0.633435 3 6 0 1.894829 0.973528 -0.752618 4 6 0 1.790301 -0.082702 -1.812419 5 6 0 3.117383 -0.889797 -1.777406 6 6 0 3.373553 -1.482935 -0.400251 7 1 0 1.276476 -0.358209 0.739512 8 1 0 0.982736 -0.784745 -1.597817 9 1 0 1.629112 0.349147 -2.803642 10 1 0 3.030452 -1.684776 -2.523546 11 1 0 3.952972 -0.261077 -2.100100 12 1 0 2.591427 -2.223799 -0.185793 13 6 0 3.363255 -1.215978 2.073005 14 1 0 2.419121 -1.751468 2.214032 15 1 0 4.166323 -1.956310 2.073939 16 1 0 3.523590 -0.563403 2.933270 17 6 0 4.676050 0.387574 0.709779 18 1 0 4.679475 1.157160 1.486422 19 1 0 5.527725 -0.272610 0.896503 20 1 0 4.860265 0.874233 -0.249046 21 6 0 2.671710 2.180004 -1.194798 22 1 0 2.165039 2.698127 -2.010624 23 1 0 2.898357 2.888291 -0.401925 24 1 0 3.623220 1.833751 -1.607540 25 6 0 1.836391 1.429736 1.736170 26 1 0 1.975581 0.979244 2.719767 27 1 0 2.544509 2.260546 1.668795 28 6 0 0.380226 1.959696 1.647977 29 1 0 -0.309189 1.154057 1.909459 30 1 0 0.242801 2.771272 2.367927 31 6 0 -0.253415 1.617986 -0.762246 32 1 0 -0.297723 2.078086 -1.750263 33 6 0 0.159481 2.452073 0.259790 34 6 0 0.449184 3.892209 0.007830 35 1 0 1.317995 4.253708 0.563970 36 1 0 0.550673 4.136294 -1.049512 37 1 0 -0.413430 4.457556 0.388300 38 6 0 -1.116316 0.391965 -0.618883 39 1 0 -0.850980 -0.206240 0.256719 40 7 0 6.463548 -3.267620 -0.161054 41 1 0 6.196741 -4.226288 0.030357 42 1 0 6.901515 -3.269049 -1.079619 43 1 0 7.190154 -3.028386 0.506095 44 1 0 4.327844 -2.025528 -0.394696 45 1 0 -0.977237 -0.242702 -1.497906 46 6 0 -2.617534 0.769445 -0.525490 47 1 0 -2.795913 1.307804 0.410283 48 1 0 -2.859390 1.461250 -1.342612 49 6 0 -3.527605 -0.436822 -0.613826 50 6 0 -3.586637 -1.109730 -1.957092 51 1 0 -2.658449 -1.644326 -2.190885 52 1 0 -4.401612 -1.828206 -2.034495 53 1 0 -3.734146 -0.365331 -2.746030 54 6 0 -4.231187 -0.822275 0.463168 55 1 0 -4.150513 -0.231719 1.373942 56 6 0 -5.140438 -1.998088 0.559007 57 1 0 -4.922701 -2.582526 1.453920 58 1 0 -5.085846 -2.655799 -0.305424 59 17 0 -6.870780 -1.498695 0.719331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3642444 0.0982209 0.0891566 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2054.4847572466 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000150 -0.000080 -0.000037 Rot= 1.000000 0.000005 -0.000007 -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) = -1298.97520279 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 0.12062154D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001280988 0.000714790 -0.000278699 2 6 0.000635008 -0.000365132 0.000275564 3 6 -0.001531349 0.000091225 0.000097192 4 6 -0.000432392 -0.000246503 -0.000014470 5 6 -0.000271944 0.000424347 0.000067596 6 6 0.000294289 -0.000043439 -0.000313427 7 1 -0.000199602 -0.000148992 -0.000028391 8 1 0.000007238 0.000032935 -0.000007947 9 1 0.000014556 0.000023252 0.000006305 10 1 0.000006339 -0.000042604 -0.000031855 11 1 0.000000314 -0.000014149 -0.000015614 12 1 0.000002776 0.000024729 0.000023249 13 6 -0.000550231 -0.000086116 -0.000450188 14 1 -0.000013546 0.000032152 -0.000050548 15 1 0.000485082 -0.000410196 0.000005781 16 1 0.000087085 0.000358997 0.000538810 17 6 0.000094768 -0.000334028 -0.000084874 18 1 0.000066118 0.000001591 0.000068836 19 1 -0.000367881 0.000472288 -0.000038168 20 1 -0.000004958 -0.000045506 0.000086873 21 6 -0.000867916 -0.000453974 0.000237826 22 1 -0.000251922 0.000247129 -0.000370111 23 1 0.000095635 0.000132570 0.000246457 24 1 0.000310339 -0.000085997 -0.000227956 25 6 -0.000385974 -0.000160011 -0.000052011 26 1 0.000033560 -0.000067611 0.000078569 27 1 0.000090710 0.000113745 -0.000023487 28 6 -0.000438548 0.000497530 0.000084873 29 1 0.000082157 0.000094012 -0.000022068 30 1 0.000068923 -0.000388924 -0.000278662 31 6 0.001558761 -0.001293083 -0.000308738 32 1 -0.000144332 0.000077686 0.000034020 33 6 -0.000147669 0.000025392 0.000845336 34 6 -0.000834533 -0.000005363 0.000123834 35 1 -0.000068906 0.000031274 0.000044524 36 1 0.000089204 0.000061150 -0.000109640 37 1 0.000397794 -0.000330146 -0.000197063 38 6 0.000688084 -0.000879145 0.000056404 39 1 -0.000029924 0.000168467 -0.000140828 40 7 0.001575127 0.001069421 -0.002573016 41 1 -0.000249414 -0.000841213 0.000501402 42 1 -0.001004492 0.000231731 0.002621983 43 1 -0.000339258 -0.000353103 -0.000507454 44 1 -0.000212089 0.000057880 0.000018411 45 1 -0.000020310 0.000355680 0.000285260 46 6 0.000830274 -0.000136181 -0.000140619 47 1 -0.000023027 0.000005773 0.000027066 48 1 -0.000061637 0.000020112 0.000003508 49 6 0.000478725 0.000043238 -0.000067583 50 6 0.000423353 -0.000234985 0.000089416 51 1 -0.000267482 0.000152924 0.000035700 52 1 -0.000012739 0.000051545 0.000017443 53 1 0.000048628 0.000155478 -0.000180548 54 6 0.000425028 0.000199051 0.000022834 55 1 -0.000038379 -0.000058436 -0.000021330 56 6 0.000313966 0.000273818 0.000140588 57 1 -0.000016377 -0.000022515 -0.000015271 58 1 -0.000008598 -0.000025598 -0.000028074 59 17 0.000872578 0.000831041 -0.000107019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621983 RMS 0.000479951 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 = 0.18274 NET REACTION COORDINATE UP TO THIS POINT = 35.25817 # 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 3.389752 -0.449186 0.742040 2 6 0 2.054786 0.404374 0.634507 3 6 0 1.883709 0.974005 -0.752540 4 6 0 1.786218 -0.084401 -1.812717 5 6 0 3.115095 -0.887013 -1.777750 6 6 0 3.372622 -1.481292 -0.401347 7 1 0 1.273254 -0.359532 0.742420 8 1 0 0.980631 -0.789211 -1.599651 9 1 0 1.623523 0.347750 -2.803749 10 1 0 3.031214 -1.681551 -2.524818 11 1 0 3.949019 -0.255815 -2.099786 12 1 0 2.591199 -2.223160 -0.187622 13 6 0 3.362009 -1.216194 2.072237 14 1 0 2.418323 -1.752063 2.213807 15 1 0 4.166546 -1.957387 2.069404 16 1 0 3.524207 -0.565235 2.935263 17 6 0 4.672698 0.388919 0.709921 18 1 0 4.676357 1.157224 1.487992 19 1 0 5.524172 -0.268810 0.896160 20 1 0 4.856276 0.877583 -0.247712 21 6 0 2.665503 2.178577 -1.195218 22 1 0 2.164018 2.696541 -2.016094 23 1 0 2.889407 2.889214 -0.402974 24 1 0 3.619451 1.829808 -1.601648 25 6 0 1.834672 1.428801 1.736731 26 1 0 1.972743 0.978249 2.720904 27 1 0 2.543548 2.259413 1.669490 28 6 0 0.378525 1.960651 1.649094 29 1 0 -0.311185 1.155541 1.911371 30 1 0 0.243026 2.771559 2.368480 31 6 0 -0.241999 1.610262 -0.762071 32 1 0 -0.287554 2.070402 -1.749437 33 6 0 0.159608 2.450997 0.261711 34 6 0 0.445077 3.890977 0.007663 35 1 0 1.309331 4.257478 0.568933 36 1 0 0.551052 4.133981 -1.049804 37 1 0 -0.421568 4.451922 0.383731 38 6 0 -1.110378 0.387329 -0.617940 39 1 0 -0.846384 -0.210934 0.257389 40 7 0 6.463254 -3.267257 -0.162283 41 1 0 6.195087 -4.225570 0.038891 42 1 0 6.896321 -3.270657 -1.076566 43 1 0 7.192249 -3.026582 0.499411 44 1 0 4.326779 -2.022096 -0.394931 45 1 0 -0.971640 -0.245922 -1.496336 46 6 0 -2.610720 0.768304 -0.526067 47 1 0 -2.789056 1.307325 0.409441 48 1 0 -2.851242 1.460096 -1.343524 49 6 0 -3.523354 -0.436518 -0.614086 50 6 0 -3.584230 -1.109207 -1.957341 51 1 0 -2.654611 -1.638379 -2.194653 52 1 0 -4.396185 -1.831183 -2.032671 53 1 0 -3.737099 -0.364506 -2.745642 54 6 0 -4.227462 -0.820761 0.463086 55 1 0 -4.146132 -0.230419 1.373836 56 6 0 -5.137776 -1.995848 0.559508 57 1 0 -4.920600 -2.579981 1.454776 58 1 0 -5.083332 -2.654242 -0.304481 59 17 0 -6.868162 -1.495960 0.718927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3645306 0.0983399 0.0892757 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2055.4349592936 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000095 -0.000057 0.000040 Rot= 1.000000 0.000012 0.000005 -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) = -1298.97536755 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 0.12088747D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086069 -0.000051120 -0.000138117 2 6 -0.000669134 -0.000074516 -0.000139072 3 6 -0.001640404 0.000212648 0.000316176 4 6 -0.000464901 -0.000283076 -0.000105168 5 6 -0.000264550 0.000346551 -0.000132598 6 6 -0.000533084 0.000508066 -0.000018326 7 1 0.000189636 0.000083626 0.000019086 8 1 0.000046615 0.000024462 0.000008908 9 1 0.000028611 -0.000053612 0.000027879 10 1 0.000002596 -0.000040641 -0.000014585 11 1 0.000046414 -0.000013706 0.000015324 12 1 -0.000003181 -0.000016014 0.000004659 13 6 0.000364956 -0.000253732 -0.000034309 14 1 -0.000076941 -0.000067884 0.000009864 15 1 -0.000354496 0.000325311 0.000102378 16 1 -0.000038461 -0.000131116 -0.000284216 17 6 -0.000880466 0.000634629 0.000087034 18 1 0.000014271 0.000083045 -0.000000972 19 1 0.000341977 -0.000404895 0.000045476 20 1 0.000037334 0.000004540 -0.000053764 21 6 -0.000766368 -0.000053622 -0.000332970 22 1 0.000049076 -0.000189408 0.000278627 23 1 0.000058153 -0.000031103 0.000012590 24 1 -0.000162288 0.000096166 -0.000043510 25 6 -0.000139630 -0.000168781 0.000201065 26 1 -0.000003337 0.000097409 -0.000128637 27 1 -0.000046848 -0.000066217 -0.000004025 28 6 -0.000333398 -0.000195820 0.000280432 29 1 0.000070243 0.000052696 -0.000088801 30 1 -0.000015135 0.000191657 0.000111087 31 6 0.002008588 -0.001025221 0.000280294 32 1 -0.000073443 0.000190752 -0.000302410 33 6 -0.000123609 -0.000105061 0.000077131 34 6 -0.000157251 -0.000087248 0.000118042 35 1 -0.000372923 -0.000145037 -0.000197678 36 1 0.000000585 -0.000009571 0.000162243 37 1 -0.000009228 -0.000046391 -0.000130656 38 6 0.000568388 -0.000266057 0.000309146 39 1 -0.000040876 -0.000064797 0.000078523 40 7 -0.001442431 -0.000542788 0.002055167 41 1 0.000228714 0.000766400 -0.000415470 42 1 0.000778039 -0.000304525 -0.002237218 43 1 0.000423360 0.000183301 0.000642952 44 1 0.000288222 -0.000160233 -0.000035413 45 1 -0.000008181 -0.000262350 -0.000269738 46 6 0.000801712 -0.000201105 0.000026824 47 1 -0.000023524 -0.000001388 0.000006456 48 1 0.000001202 0.000036064 -0.000045637 49 6 0.000488614 0.000075379 -0.000020839 50 6 0.000229445 0.000281973 -0.000062089 51 1 0.000050206 -0.000129576 -0.000031188 52 1 -0.000023184 0.000044461 0.000006432 53 1 0.000003117 -0.000032437 0.000035858 54 6 0.000413574 0.000135978 -0.000018354 55 1 0.000000120 -0.000000834 0.000016969 56 6 0.000295025 0.000237153 0.000065175 57 1 -0.000010895 0.000008343 -0.000014411 58 1 -0.000006606 0.000001251 0.000004691 59 17 0.000942048 0.000858021 -0.000106316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237218 RMS 0.000418068 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 = 0.18413 NET REACTION COORDINATE UP TO THIS POINT = 35.44230 # 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 3.387275 -0.448051 0.741217 2 6 0 2.051443 0.403547 0.635030 3 6 0 1.872585 0.974825 -0.752101 4 6 0 1.782709 -0.086061 -1.813094 5 6 0 3.113133 -0.884597 -1.778539 6 6 0 3.371281 -1.479370 -0.402515 7 1 0 1.272137 -0.361510 0.745837 8 1 0 0.979561 -0.793837 -1.601016 9 1 0 1.618532 0.345257 -2.804103 10 1 0 3.031755 -1.679280 -2.525967 11 1 0 3.946496 -0.251936 -2.099393 12 1 0 2.590734 -2.222353 -0.189016 13 6 0 3.361456 -1.217031 2.070704 14 1 0 2.417628 -1.753265 2.212418 15 1 0 4.165164 -1.957345 2.067817 16 1 0 3.523741 -0.566756 2.933858 17 6 0 4.669659 0.391129 0.710262 18 1 0 4.674875 1.157864 1.490282 19 1 0 5.521705 -0.269467 0.893655 20 1 0 4.853191 0.881574 -0.246674 21 6 0 2.659113 2.177496 -1.195971 22 1 0 2.160342 2.694466 -2.017821 23 1 0 2.882726 2.889254 -0.404784 24 1 0 3.612779 1.826828 -1.598857 25 6 0 1.832914 1.427989 1.737421 26 1 0 1.971369 0.978849 2.721530 27 1 0 2.541813 2.258189 1.669092 28 6 0 0.376259 1.960960 1.651215 29 1 0 -0.312850 1.155451 1.911481 30 1 0 0.241415 2.772307 2.370483 31 6 0 -0.228855 1.602519 -0.763211 32 1 0 -0.273808 2.062133 -1.752056 33 6 0 0.159364 2.450155 0.263746 34 6 0 0.441617 3.889611 0.007975 35 1 0 1.300784 4.258399 0.573040 36 1 0 0.551858 4.131784 -1.049340 37 1 0 -0.428960 4.447459 0.378741 38 6 0 -1.105079 0.383158 -0.617146 39 1 0 -0.843902 -0.216027 0.258905 40 7 0 6.462912 -3.266606 -0.161035 41 1 0 6.194422 -4.220848 0.050594 42 1 0 6.886132 -3.284268 -1.086415 43 1 0 7.201413 -3.019663 0.490261 44 1 0 4.326779 -2.019576 -0.396743 45 1 0 -0.968651 -0.253118 -1.495068 46 6 0 -2.604697 0.767845 -0.526121 47 1 0 -2.783460 1.307568 0.408960 48 1 0 -2.843220 1.459645 -1.344546 49 6 0 -3.519527 -0.435754 -0.614161 50 6 0 -3.582231 -1.107780 -1.957717 51 1 0 -2.653453 -1.637974 -2.196563 52 1 0 -4.394991 -1.828932 -2.032366 53 1 0 -3.735733 -0.362965 -2.745290 54 6 0 -4.224141 -0.819412 0.462969 55 1 0 -4.141968 -0.229386 1.373910 56 6 0 -5.135414 -1.993882 0.559712 57 1 0 -4.918597 -2.577568 1.455294 58 1 0 -5.081041 -2.652772 -0.303880 59 17 0 -6.865725 -1.493686 0.718726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3647848 0.0984467 0.0893843 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2056.2171539147 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000087 -0.000132 -0.000065 Rot= 1.000000 0.000010 -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) = -1298.97553976 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 0.11875514D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211813 0.000145004 0.000064636 2 6 -0.000299051 -0.000096742 -0.000058485 3 6 -0.001991411 0.000108652 0.000179462 4 6 -0.000326317 -0.000397917 0.000015529 5 6 -0.000314190 0.000327716 -0.000145616 6 6 0.000042849 0.000162382 -0.000132665 7 1 -0.000132301 -0.000060329 0.000024320 8 1 -0.000004766 0.000011014 0.000003304 9 1 -0.000037208 0.000053394 -0.000070317 10 1 0.000016346 0.000038158 0.000023194 11 1 -0.000028316 -0.000002655 -0.000003134 12 1 0.000020657 0.000014219 -0.000017777 13 6 -0.000489655 0.000192668 -0.000134802 14 1 0.000079979 0.000013897 0.000004962 15 1 0.000234764 -0.000166049 -0.000034588 16 1 -0.000049083 0.000000130 -0.000080662 17 6 0.000038959 -0.000085919 0.000082869 18 1 -0.000006977 -0.000116827 -0.000116999 19 1 -0.000400693 0.000399627 -0.000048003 20 1 -0.000029077 -0.000016397 0.000062297 21 6 -0.000917117 -0.000355944 0.000242631 22 1 -0.000227204 0.000172390 -0.000221324 23 1 0.000067067 0.000082416 0.000104336 24 1 0.000211812 -0.000048978 -0.000219954 25 6 -0.000231477 -0.000059343 -0.000204116 26 1 -0.000028413 -0.000110950 0.000215683 27 1 0.000022127 0.000075951 -0.000025062 28 6 -0.000255766 0.000120317 0.000032419 29 1 -0.000158032 -0.000137659 0.000137397 30 1 -0.000017106 0.000040546 0.000025298 31 6 0.002199544 -0.000754069 0.000602686 32 1 -0.000072214 -0.000054475 0.000433043 33 6 -0.000118449 -0.000595703 -0.000798684 34 6 -0.000567118 -0.000450769 -0.000388347 35 1 0.000237324 0.000254523 0.000255064 36 1 -0.000033090 -0.000108997 0.000261974 37 1 -0.000213080 0.000097760 0.000000834 38 6 0.000713589 -0.000818177 -0.000118283 39 1 0.000018204 0.000145523 -0.000126247 40 7 0.001621198 0.000914859 -0.002520409 41 1 -0.000099119 -0.000584529 0.000392292 42 1 -0.001054614 0.000177196 0.002697854 43 1 -0.000478170 -0.000407863 -0.000526470 44 1 -0.000214311 0.000108753 0.000031031 45 1 -0.000024569 0.000273858 0.000325445 46 6 0.000943482 -0.000077803 -0.000169700 47 1 0.000035021 0.000014521 0.000008194 48 1 0.000002262 -0.000070804 0.000100326 49 6 0.000524600 0.000141833 -0.000060075 50 6 0.000268442 0.000060551 0.000076607 51 1 -0.000006946 -0.000066393 -0.000005697 52 1 -0.000017544 0.000034000 0.000020431 53 1 0.000010784 0.000139738 -0.000120754 54 6 0.000446523 0.000183397 0.000021907 55 1 0.000003220 -0.000010151 -0.000004891 56 6 0.000324659 0.000274441 0.000024804 57 1 0.000008207 -0.000014634 0.000007120 58 1 -0.000004489 -0.000004794 -0.000008056 59 17 0.000968069 0.000895438 -0.000116835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002697854 RMS 0.000472378 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 = 0.18696 NET REACTION COORDINATE UP TO THIS POINT = 35.62926 # 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 3.385006 -0.447200 0.741044 2 6 0 2.047910 0.402345 0.635853 3 6 0 1.860263 0.975454 -0.751696 4 6 0 1.778929 -0.088025 -1.813384 5 6 0 3.110931 -0.881942 -1.779151 6 6 0 3.370065 -1.477493 -0.403472 7 1 0 1.269031 -0.363146 0.749994 8 1 0 0.977953 -0.798739 -1.602723 9 1 0 1.612554 0.343559 -2.804299 10 1 0 3.032566 -1.676301 -2.527149 11 1 0 3.942798 -0.246968 -2.099079 12 1 0 2.590215 -2.221416 -0.190736 13 6 0 3.359848 -1.216846 2.069685 14 1 0 2.417014 -1.754111 2.211915 15 1 0 4.164184 -1.956740 2.065625 16 1 0 3.521972 -0.566765 2.931725 17 6 0 4.666886 0.392581 0.710427 18 1 0 4.671500 1.158450 1.491049 19 1 0 5.518870 -0.266066 0.893468 20 1 0 4.849378 0.884590 -0.245757 21 6 0 2.651961 2.176263 -1.196372 22 1 0 2.156340 2.692985 -2.020468 23 1 0 2.875166 2.889828 -0.406528 24 1 0 3.605920 1.823444 -1.595666 25 6 0 1.831148 1.427118 1.737921 26 1 0 1.968763 0.978712 2.723000 27 1 0 2.539729 2.257382 1.668369 28 6 0 0.374502 1.961351 1.652466 29 1 0 -0.316082 1.156845 1.914946 30 1 0 0.240973 2.775576 2.369756 31 6 0 -0.216882 1.595235 -0.762027 32 1 0 -0.263828 2.055818 -1.749317 33 6 0 0.161781 2.447718 0.263709 34 6 0 0.438055 3.887795 0.008068 35 1 0 1.291867 4.264493 0.579247 36 1 0 0.551746 4.128420 -1.048480 37 1 0 -0.440465 4.440668 0.373319 38 6 0 -1.099400 0.379130 -0.616263 39 1 0 -0.839648 -0.220377 0.259612 40 7 0 6.462758 -3.265952 -0.162105 41 1 0 6.195124 -4.220121 0.059606 42 1 0 6.882758 -3.287082 -1.082200 43 1 0 7.201192 -3.016056 0.485386 44 1 0 4.325533 -2.016528 -0.397936 45 1 0 -0.963644 -0.257062 -1.493211 46 6 0 -2.597837 0.767147 -0.526298 47 1 0 -2.776037 1.307563 0.408625 48 1 0 -2.835015 1.458926 -1.344763 49 6 0 -3.515383 -0.434880 -0.614274 50 6 0 -3.579922 -1.106738 -1.957879 51 1 0 -2.652299 -1.638764 -2.197492 52 1 0 -4.393608 -1.826565 -2.031685 53 1 0 -3.732838 -0.361700 -2.745371 54 6 0 -4.220614 -0.817780 0.462851 55 1 0 -4.137231 -0.228099 1.373936 56 6 0 -5.132898 -1.991639 0.559804 57 1 0 -4.916230 -2.574988 1.455642 58 1 0 -5.078536 -2.650924 -0.303472 59 17 0 -6.863278 -1.491322 0.718332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3651229 0.0985642 0.0895024 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2057.2521087090 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000162 -0.000016 0.000065 Rot= 1.000000 0.000021 0.000006 -0.000015 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97573603 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 0.11848013D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000821967 0.000323862 -0.000295209 2 6 -0.000242683 -0.000232329 -0.000138848 3 6 -0.001815670 0.000037844 0.000368548 4 6 -0.000633524 -0.000274218 -0.000145263 5 6 -0.000312699 0.000418080 -0.000022954 6 6 -0.000196470 0.000263669 -0.000205051 7 1 0.000084833 0.000004420 -0.000020876 8 1 0.000021783 0.000008222 0.000000401 9 1 0.000014942 -0.000053862 0.000048823 10 1 0.000004886 -0.000010220 -0.000009824 11 1 0.000029330 0.000007210 -0.000000746 12 1 0.000002759 -0.000002852 -0.000000072 13 6 -0.000176373 -0.000278995 -0.000586005 14 1 -0.000108485 -0.000040050 -0.000014255 15 1 0.000171477 -0.000081268 0.000071830 16 1 0.000072543 0.000304748 0.000528895 17 6 -0.000632705 0.000513924 0.000029494 18 1 -0.000015996 0.000021475 -0.000016373 19 1 0.000210782 -0.000176781 0.000020026 20 1 0.000006595 -0.000026571 -0.000013323 21 6 -0.001008972 -0.000342625 0.000142837 22 1 -0.000214803 0.000148403 -0.000179308 23 1 0.000032110 0.000047844 0.000127363 24 1 0.000254025 -0.000081701 -0.000240660 25 6 -0.000318711 -0.000209805 0.000214193 26 1 0.000021479 0.000040905 -0.000069556 27 1 0.000100467 0.000056505 0.000029421 28 6 -0.000471014 0.000382521 0.000308371 29 1 0.000162992 0.000189494 -0.000129888 30 1 0.000071287 -0.000352388 -0.000250131 31 6 0.002123448 -0.001774138 -0.000627424 32 1 -0.000052505 0.000050731 -0.000286965 33 6 -0.000219300 0.000434284 0.001472921 34 6 -0.000775614 0.000249852 0.000602342 35 1 -0.000625687 -0.000258777 -0.000334913 36 1 0.000104446 0.000131860 -0.000140239 37 1 0.000676283 -0.000518890 -0.000338656 38 6 0.000760614 -0.000584579 0.000268642 39 1 -0.000019704 -0.000008919 0.000021449 40 7 -0.001579157 -0.000844262 0.002124074 41 1 0.000224543 0.000944041 -0.000466693 42 1 0.000811393 -0.000272488 -0.002232495 43 1 0.000540523 0.000271466 0.000621701 44 1 0.000089568 -0.000087015 0.000000484 45 1 0.000018076 -0.000022821 -0.000087743 46 6 0.000914454 -0.000123217 0.000080305 47 1 -0.000014000 -0.000018921 -0.000016660 48 1 0.000003805 0.000042025 -0.000051626 49 6 0.000567689 0.000137228 -0.000016232 50 6 0.000447982 0.000130896 0.000084477 51 1 -0.000017609 -0.000002319 0.000013590 52 1 -0.000159942 -0.000041992 -0.000009473 53 1 0.000012399 0.000124584 -0.000116923 54 6 0.000509022 0.000242805 0.000004555 55 1 -0.000017441 -0.000022143 -0.000006983 56 6 0.000357796 0.000319460 0.000011816 57 1 -0.000003953 -0.000018281 0.000005438 58 1 -0.000004953 -0.000008938 -0.000011327 59 17 0.001035608 0.000923007 -0.000119302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232495 RMS 0.000491278 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 = 0.18638 NET REACTION COORDINATE UP TO THIS POINT = 35.81564 # 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 3.381446 -0.445616 0.740162 2 6 0 2.045145 0.401406 0.635963 3 6 0 1.849408 0.975927 -0.751588 4 6 0 1.775342 -0.089907 -1.813939 5 6 0 3.109052 -0.879473 -1.779807 6 6 0 3.369101 -1.476005 -0.404745 7 1 0 1.267278 -0.364702 0.752672 8 1 0 0.976624 -0.803487 -1.604307 9 1 0 1.607316 0.341093 -2.804774 10 1 0 3.033788 -1.673506 -2.528541 11 1 0 3.939811 -0.242376 -2.098609 12 1 0 2.590046 -2.221073 -0.192696 13 6 0 3.359272 -1.217349 2.068459 14 1 0 2.416600 -1.755017 2.211662 15 1 0 4.164679 -1.957335 2.061657 16 1 0 3.523099 -0.568995 2.934392 17 6 0 4.663807 0.394509 0.710290 18 1 0 4.668001 1.159743 1.491153 19 1 0 5.516148 -0.264567 0.892792 20 1 0 4.846310 0.886798 -0.245584 21 6 0 2.646595 2.174662 -1.197027 22 1 0 2.154385 2.692239 -2.024289 23 1 0 2.868969 2.889532 -0.407626 24 1 0 3.601733 1.818708 -1.592895 25 6 0 1.829631 1.426266 1.738384 26 1 0 1.965681 0.977439 2.723684 27 1 0 2.539832 2.256064 1.670079 28 6 0 0.372511 1.962560 1.654055 29 1 0 -0.317494 1.157928 1.915037 30 1 0 0.240908 2.774263 2.372047 31 6 0 -0.203143 1.586776 -0.763321 32 1 0 -0.251067 2.046824 -1.751232 33 6 0 0.159810 2.448174 0.267361 34 6 0 0.433676 3.886892 0.008297 35 1 0 1.282674 4.264912 0.582103 36 1 0 0.551619 4.127344 -1.048265 37 1 0 -0.445310 4.436026 0.369527 38 6 0 -1.093871 0.374751 -0.615541 39 1 0 -0.835797 -0.225853 0.259907 40 7 0 6.462439 -3.265657 -0.160894 41 1 0 6.195029 -4.215170 0.067784 42 1 0 6.875091 -3.298588 -1.089515 43 1 0 7.208747 -3.010705 0.478154 44 1 0 4.325130 -2.014019 -0.398688 45 1 0 -0.959764 -0.261532 -1.492388 46 6 0 -2.591622 0.766717 -0.526114 47 1 0 -2.769504 1.307481 0.408649 48 1 0 -2.826823 1.458873 -1.345068 49 6 0 -3.511740 -0.433896 -0.614269 50 6 0 -3.578092 -1.105275 -1.958094 51 1 0 -2.652137 -1.639911 -2.197687 52 1 0 -4.395000 -1.822106 -2.032368 53 1 0 -3.728150 -0.358896 -2.745545 54 6 0 -4.217389 -0.816329 0.462839 55 1 0 -4.133243 -0.227295 1.374230 56 6 0 -5.130579 -1.989683 0.559679 57 1 0 -4.914103 -2.573200 1.455500 58 1 0 -5.076439 -2.649027 -0.303598 59 17 0 -6.861007 -1.489300 0.718168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3653420 0.0986672 0.0896060 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2057.9841762874 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000027 -0.000121 -0.000057 Rot= 1.000000 0.000001 -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) = -1298.97594668 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 0.11930416D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080881 0.000087249 0.000071575 2 6 -0.000521179 -0.000133343 0.000017040 3 6 -0.002502726 0.000208047 0.000033834 4 6 -0.000389980 -0.000472029 -0.000026567 5 6 -0.000313224 0.000374068 -0.000180735 6 6 -0.000371234 0.000388261 -0.000075799 7 1 0.000002278 0.000008570 0.000022412 8 1 0.000027087 0.000021882 0.000004775 9 1 -0.000003174 0.000004894 -0.000018179 10 1 0.000008929 -0.000012687 -0.000013122 11 1 -0.000004265 -0.000013945 0.000013066 12 1 0.000002491 0.000011914 -0.000005056 13 6 0.000237306 0.000134290 0.000372001 14 1 0.000003216 -0.000064640 -0.000035374 15 1 -0.000300895 0.000269236 0.000073244 16 1 -0.000140768 -0.000380701 -0.000762710 17 6 -0.000621843 0.000136728 -0.000071802 18 1 0.000040797 0.000145521 0.000111354 19 1 -0.000038562 0.000010812 0.000016869 20 1 0.000021018 0.000044305 -0.000067914 21 6 -0.000874388 -0.000190847 -0.000506437 22 1 0.000096802 -0.000244918 0.000426202 23 1 0.000053578 -0.000048192 -0.000031691 24 1 -0.000356475 0.000225652 0.000037528 25 6 -0.000043034 -0.000107947 0.000091461 26 1 -0.000046934 0.000095977 -0.000158572 27 1 -0.000244755 -0.000212619 -0.000022339 28 6 -0.000353502 -0.000311847 0.000243846 29 1 -0.000062326 -0.000147125 0.000050955 30 1 -0.000073641 0.000512130 0.000361760 31 6 0.002767651 -0.000553943 0.001439058 32 1 0.000007349 0.000086178 0.000072390 33 6 -0.000052029 -0.000998313 -0.001611446 34 6 -0.000222790 -0.000769705 -0.000536116 35 1 0.000369381 0.000281254 0.000367693 36 1 -0.000072620 -0.000152501 0.000173448 37 1 -0.000879436 0.000522747 0.000210630 38 6 0.000811858 -0.000430276 0.000042854 39 1 -0.000000889 -0.000050943 0.000087721 40 7 0.001572200 0.001558927 -0.002036919 41 1 -0.000410666 -0.001415040 0.000655611 42 1 -0.000709381 0.000288417 0.001869681 43 1 -0.000455603 -0.000337487 -0.000439308 44 1 0.000080889 -0.000008244 -0.000016121 45 1 -0.000033430 -0.000169642 -0.000099777 46 6 0.001153722 -0.000166336 -0.000033870 47 1 -0.000011911 0.000011203 0.000025139 48 1 0.000009725 -0.000031679 0.000039218 49 6 0.000622216 0.000222687 0.000003306 50 6 0.000159197 0.000317801 -0.000118183 51 1 0.000010598 -0.000100087 -0.000005148 52 1 0.000125151 0.000138322 -0.000007784 53 1 0.000031644 -0.000102855 0.000092610 54 6 0.000508067 0.000237853 -0.000010202 55 1 -0.000001340 0.000004494 0.000012421 56 6 0.000375220 0.000316236 -0.000015362 57 1 -0.000001157 0.000001583 -0.000014467 58 1 0.000006513 0.000004203 0.000001900 59 17 0.001090152 0.000956453 -0.000120603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767651 RMS 0.000528417 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 = 0.18696 NET REACTION COORDINATE UP TO THIS POINT = 36.00259 # 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 3.379536 -0.444698 0.740015 2 6 0 2.042081 0.400122 0.636739 3 6 0 1.836939 0.976540 -0.751388 4 6 0 1.772240 -0.092097 -1.814300 5 6 0 3.107309 -0.877326 -1.780225 6 6 0 3.367805 -1.474222 -0.405356 7 1 0 1.265505 -0.366841 0.756677 8 1 0 0.975828 -0.808591 -1.606019 9 1 0 1.602290 0.338283 -2.805163 10 1 0 3.034754 -1.671205 -2.529524 11 1 0 3.937062 -0.238389 -2.097852 12 1 0 2.589315 -2.219996 -0.193754 13 6 0 3.358449 -1.217463 2.067634 14 1 0 2.416339 -1.756404 2.210069 15 1 0 4.163228 -1.955834 2.061958 16 1 0 3.520453 -0.568929 2.930367 17 6 0 4.660828 0.396437 0.710307 18 1 0 4.665987 1.161369 1.492463 19 1 0 5.513564 -0.262883 0.891621 20 1 0 4.842670 0.890069 -0.245308 21 6 0 2.639652 2.173395 -1.197644 22 1 0 2.148042 2.690830 -2.022616 23 1 0 2.863652 2.888271 -0.408971 24 1 0 3.592335 1.817391 -1.593005 25 6 0 1.827977 1.425367 1.738802 26 1 0 1.964789 0.979122 2.724167 27 1 0 2.536465 2.254940 1.667872 28 6 0 0.370463 1.962616 1.655862 29 1 0 -0.319713 1.157938 1.916658 30 1 0 0.239386 2.777678 2.372618 31 6 0 -0.190605 1.580072 -0.762035 32 1 0 -0.238500 2.040380 -1.750518 33 6 0 0.162546 2.445672 0.266774 34 6 0 0.430398 3.885276 0.008486 35 1 0 1.272793 4.271216 0.590702 36 1 0 0.553839 4.123552 -1.047843 37 1 0 -0.459522 4.429861 0.361892 38 6 0 -1.088800 0.371425 -0.614650 39 1 0 -0.833437 -0.230359 0.261580 40 7 0 6.462853 -3.264789 -0.162006 41 1 0 6.193519 -4.214626 0.082742 42 1 0 6.868795 -3.304838 -1.089474 43 1 0 7.211911 -3.005551 0.470206 44 1 0 4.324652 -2.011429 -0.399962 45 1 0 -0.956504 -0.267775 -1.490730 46 6 0 -2.585424 0.766423 -0.525955 47 1 0 -2.763397 1.307694 0.408630 48 1 0 -2.818977 1.458615 -1.345280 49 6 0 -3.507983 -0.432683 -0.614216 50 6 0 -3.575922 -1.103801 -1.958216 51 1 0 -2.653052 -1.644545 -2.196408 52 1 0 -4.396418 -1.815633 -2.033451 53 1 0 -3.720805 -0.357497 -2.745738 54 6 0 -4.214404 -0.814643 0.462718 55 1 0 -4.129611 -0.226064 1.374356 56 6 0 -5.128389 -1.987583 0.559425 57 1 0 -4.911925 -2.571077 1.455222 58 1 0 -5.074062 -2.646931 -0.303803 59 17 0 -6.858952 -1.487318 0.717815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3656558 0.0987716 0.0897118 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2058.9164603912 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000183 -0.000047 0.000036 Rot= 1.000000 0.000025 0.000006 -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) = -1298.97617483 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 0.12126960D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660603 0.000209565 -0.000221727 2 6 -0.000580196 -0.000235983 -0.000094053 3 6 -0.001996579 -0.000090492 0.000422230 4 6 -0.000735393 -0.000413619 -0.000084574 5 6 -0.000330421 0.000479372 -0.000073947 6 6 0.000022744 0.000197245 -0.000237087 7 1 -0.000002699 -0.000009255 0.000008991 8 1 -0.000012196 -0.000006063 0.000005179 9 1 0.000004843 0.000027601 -0.000043179 10 1 0.000010698 0.000014788 0.000025490 11 1 0.000012423 0.000001087 0.000002502 12 1 0.000010873 -0.000008388 0.000005775 13 6 -0.000772418 -0.000068842 -0.000899663 14 1 -0.000011037 -0.000009861 0.000007601 15 1 0.000504969 -0.000346549 -0.000020978 16 1 0.000088314 0.000502677 0.000787797 17 6 -0.000273641 0.000440772 0.000086620 18 1 -0.000022241 -0.000181017 -0.000192011 19 1 -0.000102842 0.000155887 -0.000027404 20 1 -0.000029653 -0.000043241 0.000088058 21 6 -0.001608992 -0.000514820 0.000707372 22 1 -0.000443492 0.000517238 -0.000660934 23 1 0.000030893 0.000097848 0.000163702 24 1 0.000747002 -0.000351248 -0.000405519 25 6 -0.000572488 -0.000159563 -0.000278117 26 1 0.000022607 -0.000196811 0.000362351 27 1 0.000295222 0.000298066 -0.000002802 28 6 -0.000335492 0.000562889 0.000058133 29 1 -0.000052935 0.000015228 0.000038576 30 1 0.000052902 -0.000412197 -0.000327633 31 6 0.002599209 -0.002113451 -0.001294865 32 1 -0.000116518 -0.000141597 0.000330608 33 6 -0.000079674 0.000584826 0.001762639 34 6 -0.001164666 0.000448251 0.000527405 35 1 -0.000757640 -0.000254812 -0.000432900 36 1 0.000057668 0.000093995 0.000208594 37 1 0.001079745 -0.000730018 -0.000477573 38 6 0.001002568 -0.001208766 0.000203779 39 1 -0.000011687 0.000196317 -0.000224835 40 7 -0.001292038 -0.001940476 0.001642460 41 1 0.000715213 0.002267404 -0.000955561 42 1 0.000289785 -0.000369391 -0.000866666 43 1 0.000289811 0.000133822 0.000229329 44 1 -0.000131043 0.000038473 0.000025758 45 1 0.000028098 0.000400477 0.000319675 46 6 0.001145314 -0.000003149 0.000017424 47 1 0.000001826 0.000005571 -0.000002296 48 1 -0.000031934 0.000005866 0.000010636 49 6 0.000622553 0.000190967 0.000014050 50 6 0.000485697 0.000149112 0.000176634 51 1 0.000015330 -0.000011269 0.000012984 52 1 -0.000171660 -0.000087441 0.000004922 53 1 0.000022850 0.000216163 -0.000204659 54 6 0.000572562 0.000313630 -0.000038516 55 1 0.000003591 0.000005133 0.000015065 56 6 0.000409434 0.000386518 -0.000061253 57 1 -0.000005558 -0.000010233 0.000004041 58 1 -0.000011870 -0.000010690 -0.000016777 59 17 0.001172862 0.000972451 -0.000130851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599209 RMS 0.000587284 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 = 0.18643 NET REACTION COORDINATE UP TO THIS POINT = 36.18902 # 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 3.376756 -0.443531 0.739172 2 6 0 2.038691 0.399002 0.637001 3 6 0 1.825828 0.976633 -0.751022 4 6 0 1.768687 -0.094105 -1.814795 5 6 0 3.105523 -0.874897 -1.780920 6 6 0 3.366988 -1.472789 -0.406592 7 1 0 1.263278 -0.368526 0.760361 8 1 0 0.974419 -0.813520 -1.607919 9 1 0 1.597344 0.336498 -2.805583 10 1 0 3.036024 -1.668526 -2.530745 11 1 0 3.934123 -0.233872 -2.097394 12 1 0 2.589224 -2.219572 -0.195564 13 6 0 3.357183 -1.217384 2.066193 14 1 0 2.415953 -1.757411 2.209541 15 1 0 4.163719 -1.955806 2.058153 16 1 0 3.520412 -0.569798 2.932061 17 6 0 4.658266 0.398127 0.710074 18 1 0 4.662582 1.162237 1.492370 19 1 0 5.511250 -0.259944 0.891189 20 1 0 4.839427 0.892695 -0.244992 21 6 0 2.633204 2.171797 -1.198028 22 1 0 2.145053 2.691406 -2.026620 23 1 0 2.857187 2.887770 -0.409791 24 1 0 3.587732 1.811829 -1.590476 25 6 0 1.826357 1.424647 1.738817 26 1 0 1.960903 0.977438 2.725413 27 1 0 2.536569 2.254140 1.668867 28 6 0 0.368721 1.963798 1.656996 29 1 0 -0.322108 1.159578 1.918722 30 1 0 0.239711 2.778290 2.373293 31 6 0 -0.176628 1.571573 -0.762999 32 1 0 -0.228020 2.032562 -1.749457 33 6 0 0.161546 2.445757 0.269947 34 6 0 0.425850 3.884301 0.008784 35 1 0 1.263455 4.273069 0.592319 36 1 0 0.551388 4.122470 -1.046535 37 1 0 -0.464292 4.424528 0.358879 38 6 0 -1.083084 0.367077 -0.613751 39 1 0 -0.828627 -0.235386 0.261200 40 7 0 6.462215 -3.264745 -0.160895 41 1 0 6.194655 -4.208761 0.083647 42 1 0 6.863817 -3.310753 -1.091339 43 1 0 7.216380 -3.004038 0.465276 44 1 0 4.323936 -2.008905 -0.400655 45 1 0 -0.951803 -0.270159 -1.489524 46 6 0 -2.578906 0.766192 -0.525654 47 1 0 -2.756434 1.307882 0.408843 48 1 0 -2.810973 1.458694 -1.345107 49 6 0 -3.504321 -0.431436 -0.614152 50 6 0 -3.573900 -1.102340 -1.958255 51 1 0 -2.652802 -1.646562 -2.195725 52 1 0 -4.397530 -1.810956 -2.033909 53 1 0 -3.714790 -0.354778 -2.746386 54 6 0 -4.211235 -0.812942 0.462655 55 1 0 -4.125440 -0.224957 1.374674 56 6 0 -5.126062 -1.985466 0.559064 57 1 0 -4.909653 -2.569125 1.454779 58 1 0 -5.071926 -2.644776 -0.304228 59 17 0 -6.856697 -1.485485 0.717648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3659084 0.0988797 0.0898179 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2059.7727843854 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000048 -0.000049 -0.000033 Rot= 1.000000 -0.000003 -0.000003 -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) = -1298.97644499 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 0.12219657D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571305 0.000282379 -0.000060480 2 6 -0.000317338 -0.000202552 -0.000050494 3 6 -0.002992838 0.000122522 -0.000016940 4 6 -0.000473150 -0.000554348 -0.000141626 5 6 -0.000374293 0.000414226 -0.000129603 6 6 -0.000336444 0.000390772 -0.000162690 7 1 -0.000030934 -0.000033949 -0.000023671 8 1 0.000036514 0.000038440 -0.000009497 9 1 -0.000001972 -0.000030837 0.000043760 10 1 0.000019483 -0.000007226 -0.000017990 11 1 -0.000002011 -0.000003634 -0.000000911 12 1 0.000002074 0.000001752 -0.000005619 13 6 0.000261906 -0.000023848 0.000108610 14 1 -0.000077665 -0.000059438 -0.000028351 15 1 -0.000172330 0.000194478 0.000088312 16 1 -0.000101132 -0.000187734 -0.000356739 17 6 -0.000811199 0.000515593 -0.000091076 18 1 0.000002294 0.000067105 0.000039187 19 1 0.000132915 -0.000145169 0.000010241 20 1 0.000012461 -0.000013823 0.000003610 21 6 -0.000850860 -0.000320319 -0.000597971 22 1 0.000104789 -0.000278416 0.000427540 23 1 0.000039579 -0.000026270 0.000002442 24 1 -0.000441529 0.000276620 0.000073571 25 6 -0.000067864 -0.000239334 0.000394959 26 1 -0.000020731 0.000206488 -0.000339341 27 1 -0.000184741 -0.000210681 0.000012029 28 6 -0.000667801 0.000106657 0.000516064 29 1 0.000123128 0.000071902 -0.000086261 30 1 0.000017616 0.000070992 0.000102196 31 6 0.003169311 -0.001231817 0.001529839 32 1 -0.000024367 0.000245292 -0.000493333 33 6 -0.000173199 -0.000731531 -0.000797182 34 6 -0.000685755 -0.000714554 -0.000112873 35 1 0.000273870 0.000198903 0.000332157 36 1 0.000043783 -0.000010116 -0.000265990 37 1 -0.000621356 0.000291964 0.000147669 38 6 0.000956516 -0.000220821 0.000173172 39 1 0.000012597 -0.000139221 0.000201583 40 7 0.000957116 0.002515979 -0.000965456 41 1 -0.000781545 -0.002531072 0.000914536 42 1 -0.000088016 0.000191334 0.000001667 43 1 -0.000081344 -0.000088658 0.000100652 44 1 0.000098115 -0.000037974 -0.000019860 45 1 -0.000017472 -0.000337094 -0.000325896 46 6 0.001319373 -0.000189982 0.000085213 47 1 -0.000005223 -0.000009572 0.000013562 48 1 0.000017728 0.000009229 -0.000013282 49 6 0.000746708 0.000303062 0.000005831 50 6 0.000432366 0.000432254 -0.000155573 51 1 -0.000042265 -0.000018416 0.000025012 52 1 -0.000005080 0.000065757 -0.000029826 53 1 0.000028889 -0.000153819 0.000144891 54 6 0.000572020 0.000347719 0.000024527 55 1 -0.000014513 -0.000027365 -0.000017310 56 6 0.000441020 0.000410321 -0.000061999 57 1 0.000002144 -0.000012247 -0.000006154 58 1 0.000004178 0.000002903 -0.000004007 59 17 0.001207778 0.001017194 -0.000134831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169311 RMS 0.000561341 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 = 0.18581 NET REACTION COORDINATE UP TO THIS POINT = 36.37483 # 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 3.374039 -0.442309 0.738863 2 6 0 2.035746 0.397747 0.637316 3 6 0 1.812935 0.976996 -0.751292 4 6 0 1.765656 -0.096541 -1.815564 5 6 0 3.103773 -0.872972 -1.781312 6 6 0 3.365836 -1.471247 -0.407296 7 1 0 1.260918 -0.370350 0.763435 8 1 0 0.973425 -0.818561 -1.610389 9 1 0 1.592919 0.333732 -2.806282 10 1 0 3.037186 -1.666503 -2.531598 11 1 0 3.931431 -0.230247 -2.096870 12 1 0 2.588871 -2.219022 -0.196773 13 6 0 3.356834 -1.217588 2.065562 14 1 0 2.416116 -1.758867 2.208748 15 1 0 4.163799 -1.954554 2.057084 16 1 0 3.519007 -0.570729 2.930990 17 6 0 4.655160 0.400158 0.709905 18 1 0 4.659625 1.163906 1.492566 19 1 0 5.508691 -0.258584 0.889917 20 1 0 4.835901 0.894931 -0.245030 21 6 0 2.627241 2.170028 -1.198681 22 1 0 2.140079 2.690666 -2.025687 23 1 0 2.852465 2.885836 -0.410535 24 1 0 3.579802 1.809814 -1.590728 25 6 0 1.824877 1.423682 1.739299 26 1 0 1.959442 0.978414 2.725641 27 1 0 2.534685 2.252635 1.668167 28 6 0 0.366499 1.964582 1.658776 29 1 0 -0.323612 1.159939 1.918728 30 1 0 0.238769 2.778575 2.375330 31 6 0 -0.163137 1.564327 -0.761835 32 1 0 -0.216093 2.025470 -1.749628 33 6 0 0.162537 2.444497 0.270880 34 6 0 0.421903 3.882936 0.008909 35 1 0 1.253233 4.277577 0.600072 36 1 0 0.553889 4.120002 -1.046793 37 1 0 -0.475782 4.418675 0.352223 38 6 0 -1.077849 0.363902 -0.613001 39 1 0 -0.825823 -0.240409 0.262201 40 7 0 6.462795 -3.263728 -0.161674 41 1 0 6.194887 -4.209859 0.100403 42 1 0 6.857459 -3.320378 -1.095001 43 1 0 7.219888 -2.996750 0.458260 44 1 0 4.323447 -2.006703 -0.401744 45 1 0 -0.948813 -0.275444 -1.488893 46 6 0 -2.572616 0.765963 -0.525231 47 1 0 -2.750163 1.307750 0.409285 48 1 0 -2.803369 1.458797 -1.344803 49 6 0 -3.500529 -0.430096 -0.614020 50 6 0 -3.571635 -1.100715 -1.958310 51 1 0 -2.653006 -1.649516 -2.194811 52 1 0 -4.398983 -1.805170 -2.034654 53 1 0 -3.708749 -0.353111 -2.746303 54 6 0 -4.208378 -0.811173 0.462549 55 1 0 -4.122331 -0.223919 1.374893 56 6 0 -5.123937 -1.983352 0.558584 57 1 0 -4.907535 -2.567401 1.454073 58 1 0 -5.069888 -2.642487 -0.304861 59 17 0 -6.854737 -1.483628 0.717336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3661786 0.0989796 0.0899195 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.5900970854 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000126 -0.000099 0.000016 Rot= 1.000000 0.000019 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) = -1298.97673132 A.U. after 11 cycles NFock= 11 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 0.12231607D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515504 0.000176898 -0.000136925 2 6 -0.000775887 -0.000306315 -0.000036675 3 6 -0.002481022 0.000042984 0.000288224 4 6 -0.000702172 -0.000491609 -0.000154530 5 6 -0.000337970 0.000480944 -0.000134757 6 6 -0.000139961 0.000278412 -0.000175912 7 1 0.000098827 0.000026404 0.000043805 8 1 -0.000014359 -0.000029815 -0.000010250 9 1 -0.000007186 -0.000017177 -0.000025024 10 1 0.000009415 -0.000003425 -0.000000850 11 1 -0.000014405 0.000006576 0.000018710 12 1 -0.000018506 0.000003572 0.000003761 13 6 -0.000356533 -0.000000766 -0.000456916 14 1 0.000002887 -0.000048109 -0.000018317 15 1 0.000136917 -0.000069392 0.000027588 16 1 -0.000001392 0.000181553 0.000163303 17 6 -0.000522367 0.000197880 -0.000095077 18 1 0.000043060 0.000046895 0.000050072 19 1 -0.000164564 0.000167288 0.000005681 20 1 -0.000009368 0.000051882 -0.000031769 21 6 -0.001745061 -0.000412836 0.000212100 22 1 -0.000195618 0.000190715 -0.000211393 23 1 0.000025617 0.000006757 0.000053868 24 1 0.000331830 -0.000201863 -0.000192914 25 6 -0.000432081 -0.000130184 -0.000339694 26 1 -0.000018175 -0.000134511 0.000252577 27 1 0.000056315 0.000097112 -0.000025154 28 6 -0.000286269 0.000041275 -0.000003653 29 1 -0.000120097 -0.000142531 0.000069517 30 1 -0.000043675 0.000257291 0.000110443 31 6 0.003314597 -0.001917186 -0.000612204 32 1 -0.000048192 -0.000020582 0.000288509 33 6 -0.000003525 0.000140851 0.000808040 34 6 -0.000744486 0.000085419 0.000024866 35 1 -0.000452468 -0.000117160 -0.000209122 36 1 -0.000055066 -0.000064699 0.000400575 37 1 0.000191058 -0.000194808 -0.000194097 38 6 0.001081824 -0.001149367 0.000199417 39 1 -0.000027924 0.000080360 -0.000130284 40 7 -0.000766408 -0.002477885 0.000626469 41 1 0.000749606 0.002615277 -0.000995809 42 1 -0.000119385 -0.000119810 0.000578581 43 1 0.000145525 0.000069166 -0.000155200 44 1 -0.000048398 0.000066238 0.000025075 45 1 0.000042600 0.000245160 0.000236782 46 6 0.001344107 -0.000016319 0.000101565 47 1 0.000004344 0.000010823 0.000017314 48 1 0.000009796 0.000023769 -0.000011761 49 6 0.000726141 0.000248716 0.000077178 50 6 0.000352577 0.000163826 0.000081332 51 1 -0.000055182 -0.000010323 0.000010986 52 1 0.000106216 0.000090764 0.000000616 53 1 0.000049561 0.000106797 -0.000097144 54 6 0.000634838 0.000356995 -0.000092129 55 1 0.000023246 0.000031942 0.000035228 56 6 0.000449004 0.000422442 -0.000116753 57 1 0.000002300 0.000009369 -0.000009338 58 1 0.000006190 0.000011315 -0.000000976 59 17 0.001284807 0.001043005 -0.000137553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314597 RMS 0.000559134 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 = 0.18813 NET REACTION COORDINATE UP TO THIS POINT = 36.56297 # 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 3.371416 -0.441121 0.738200 2 6 0 2.032453 0.396372 0.637620 3 6 0 1.801043 0.977115 -0.751185 4 6 0 1.762383 -0.098687 -1.816276 5 6 0 3.102078 -0.870834 -1.781920 6 6 0 3.364789 -1.469750 -0.408243 7 1 0 1.259753 -0.372652 0.767291 8 1 0 0.972231 -0.823575 -1.612800 9 1 0 1.588676 0.331251 -2.806996 10 1 0 3.038315 -1.664312 -2.532603 11 1 0 3.928736 -0.226328 -2.096308 12 1 0 2.588399 -2.218350 -0.198156 13 6 0 3.355776 -1.217455 2.064294 14 1 0 2.415849 -1.760103 2.207655 15 1 0 4.163430 -1.953504 2.055502 16 1 0 3.517678 -0.570779 2.930211 17 6 0 4.652179 0.401991 0.709490 18 1 0 4.657419 1.165290 1.493206 19 1 0 5.505783 -0.255724 0.889395 20 1 0 4.832712 0.898222 -0.244896 21 6 0 2.620214 2.168413 -1.199153 22 1 0 2.135024 2.690869 -2.026525 23 1 0 2.847109 2.884148 -0.411247 24 1 0 3.572749 1.805822 -1.589893 25 6 0 1.823204 1.422865 1.739089 26 1 0 1.956857 0.978184 2.726417 27 1 0 2.533061 2.251833 1.667199 28 6 0 0.364578 1.965275 1.660325 29 1 0 -0.325923 1.160662 1.920716 30 1 0 0.238350 2.781631 2.375918 31 6 0 -0.148397 1.556175 -0.762417 32 1 0 -0.204818 2.018798 -1.748564 33 6 0 0.162971 2.443798 0.273007 34 6 0 0.417634 3.882013 0.009443 35 1 0 1.243467 4.281336 0.603642 36 1 0 0.551612 4.117791 -1.045204 37 1 0 -0.484875 4.413383 0.347890 38 6 0 -1.072342 0.359981 -0.611989 39 1 0 -0.822433 -0.245455 0.262633 40 7 0 6.462414 -3.263803 -0.160816 41 1 0 6.195798 -4.204251 0.098999 42 1 0 6.853714 -3.321906 -1.093615 43 1 0 7.223477 -2.996804 0.454111 44 1 0 4.322937 -2.004027 -0.402209 45 1 0 -0.944793 -0.279017 -1.487438 46 6 0 -2.566196 0.765996 -0.524719 47 1 0 -2.743771 1.307963 0.409781 48 1 0 -2.795600 1.459214 -1.344468 49 6 0 -3.496758 -0.428691 -0.613826 50 6 0 -3.569530 -1.099098 -1.958236 51 1 0 -2.652522 -1.650617 -2.194595 52 1 0 -4.398310 -1.801225 -2.034755 53 1 0 -3.703830 -0.350722 -2.746581 54 6 0 -4.205315 -0.809373 0.462437 55 1 0 -4.118751 -0.222650 1.375176 56 6 0 -5.121668 -1.981215 0.558041 57 1 0 -4.905290 -2.565573 1.453329 58 1 0 -5.067777 -2.640200 -0.305509 59 17 0 -6.852560 -1.481876 0.717147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3664455 0.0990884 0.0900260 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.5111630191 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000100 -0.000013 -0.000019 Rot= 1.000000 -0.000000 -0.000001 -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) = -1298.97705343 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 0.12114268D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575677 0.000228703 -0.000149181 2 6 -0.000490751 -0.000169918 -0.000139243 3 6 -0.003187169 -0.000022810 0.000150828 4 6 -0.000509795 -0.000691648 -0.000144265 5 6 -0.000421607 0.000418234 -0.000131378 6 6 -0.000197330 0.000340104 -0.000174690 7 1 -0.000174568 -0.000111956 0.000028807 8 1 0.000016828 0.000000375 -0.000018130 9 1 -0.000053298 0.000026390 -0.000055708 10 1 0.000027824 0.000015803 -0.000006227 11 1 -0.000004753 0.000028604 0.000001283 12 1 0.000009080 0.000006523 -0.000008458 13 6 -0.000317865 0.000094628 -0.000286674 14 1 -0.000013741 -0.000026457 -0.000017383 15 1 0.000200657 -0.000103652 0.000002202 16 1 -0.000044575 0.000093992 0.000084859 17 6 -0.000687793 0.000755812 0.000042468 18 1 -0.000069430 -0.000103258 -0.000134324 19 1 0.000118025 -0.000127244 -0.000021080 20 1 -0.000051163 -0.000036878 0.000044271 21 6 -0.001302355 -0.000531543 -0.000018888 22 1 -0.000136603 0.000088274 -0.000109625 23 1 -0.000004751 0.000038190 0.000063409 24 1 -0.000002388 -0.000015940 -0.000092021 25 6 -0.000293778 -0.000253320 0.000073667 26 1 -0.000021374 0.000048670 -0.000052709 27 1 0.000026531 -0.000000897 0.000001692 28 6 -0.000654754 0.000612347 0.000449614 29 1 0.000021482 0.000049799 -0.000001678 30 1 0.000057923 -0.000353638 -0.000179190 31 6 0.003636732 -0.001787984 0.000796010 32 1 -0.000050116 0.000109976 -0.000186564 33 6 -0.000185058 -0.000267493 0.000088146 34 6 -0.001476534 -0.000302074 0.000282259 35 1 -0.000084958 0.000075949 0.000118942 36 1 0.000096141 0.000055375 -0.000229176 37 1 0.000233745 -0.000240130 -0.000116358 38 6 0.001127878 -0.000595235 0.000178615 39 1 0.000057282 -0.000018352 0.000023548 40 7 0.000526791 0.002310518 0.000081897 41 1 -0.000747612 -0.002316609 0.000824482 42 1 0.000279379 0.000095145 -0.001013995 43 1 -0.000043366 -0.000005385 0.000161121 44 1 -0.000035573 0.000029921 -0.000005139 45 1 0.000024714 -0.000069723 -0.000057171 46 6 0.001459047 -0.000077993 0.000062055 47 1 0.000033505 0.000006464 0.000018187 48 1 0.000053694 -0.000011110 0.000016770 49 6 0.000815748 0.000321498 0.000021569 50 6 0.000652633 0.000542963 -0.000093700 51 1 -0.000008679 0.000001172 0.000020455 52 1 -0.000136472 -0.000012571 -0.000026539 53 1 0.000031207 -0.000102928 0.000102823 54 6 0.000610858 0.000388730 0.000007415 55 1 0.000022575 -0.000002550 -0.000000857 56 6 0.000483627 0.000463979 -0.000113200 57 1 0.000015346 0.000009615 -0.000007198 58 1 0.000016690 0.000014939 -0.000010521 59 17 0.001327944 0.001086607 -0.000146128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003636732 RMS 0.000579578 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 = 0.18829 NET REACTION COORDINATE UP TO THIS POINT = 36.75125 # 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 3.368999 -0.440117 0.737654 2 6 0 2.028925 0.395045 0.637789 3 6 0 1.788047 0.977071 -0.751212 4 6 0 1.759582 -0.101330 -1.817145 5 6 0 3.100457 -0.869061 -1.782436 6 6 0 3.363852 -1.468367 -0.409007 7 1 0 1.256378 -0.374375 0.770946 8 1 0 0.971285 -0.828742 -1.615639 9 1 0 1.584364 0.329234 -2.807782 10 1 0 3.039688 -1.662477 -2.533481 11 1 0 3.926209 -0.222832 -2.095820 12 1 0 2.588120 -2.217782 -0.199300 13 6 0 3.355010 -1.217299 2.063398 14 1 0 2.416167 -1.761667 2.206917 15 1 0 4.164370 -1.952388 2.053400 16 1 0 3.516329 -0.570949 2.929910 17 6 0 4.649482 0.403915 0.709317 18 1 0 4.654137 1.166213 1.493198 19 1 0 5.503672 -0.254535 0.887662 20 1 0 4.828888 0.900421 -0.244898 21 6 0 2.614082 2.166305 -1.199583 22 1 0 2.131182 2.691229 -2.027902 23 1 0 2.842056 2.882418 -0.411876 24 1 0 3.566316 1.801395 -1.589219 25 6 0 1.821673 1.422047 1.739014 26 1 0 1.954077 0.978273 2.726894 27 1 0 2.532190 2.250562 1.666700 28 6 0 0.362435 1.966601 1.661637 29 1 0 -0.327843 1.161688 1.921453 30 1 0 0.238126 2.781019 2.377700 31 6 0 -0.133987 1.548456 -0.761467 32 1 0 -0.195455 2.012772 -1.746656 33 6 0 0.162984 2.443402 0.274979 34 6 0 0.412874 3.880774 0.009706 35 1 0 1.233329 4.284271 0.608814 36 1 0 0.552022 4.116478 -1.044915 37 1 0 -0.492081 4.407613 0.343705 38 6 0 -1.066878 0.356767 -0.611157 39 1 0 -0.818429 -0.250317 0.262677 40 7 0 6.462878 -3.262881 -0.161203 41 1 0 6.195277 -4.204755 0.112822 42 1 0 6.847885 -3.330511 -1.098181 43 1 0 7.226618 -2.991162 0.448152 44 1 0 4.322254 -2.001821 -0.402819 45 1 0 -0.940898 -0.282116 -1.486767 46 6 0 -2.559720 0.765893 -0.524238 47 1 0 -2.737403 1.308044 0.410281 48 1 0 -2.787969 1.459377 -1.344025 49 6 0 -3.492961 -0.427295 -0.613648 50 6 0 -3.567093 -1.097338 -1.958250 51 1 0 -2.651737 -1.651674 -2.194485 52 1 0 -4.398688 -1.796821 -2.034876 53 1 0 -3.699685 -0.349021 -2.746378 54 6 0 -4.202497 -0.807558 0.462315 55 1 0 -4.115288 -0.221563 1.375481 56 6 0 -5.119557 -1.979075 0.557465 57 1 0 -4.903126 -2.563718 1.452548 58 1 0 -5.065706 -2.637852 -0.306237 59 17 0 -6.850584 -1.480129 0.716871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3667117 0.0991903 0.0901273 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.3427614456 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000102 -0.000087 0.000008 Rot= 1.000000 0.000009 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) = -1298.97739770 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 0.12266244D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849740 0.000334426 -0.000149671 2 6 -0.000682183 -0.000423981 -0.000080783 3 6 -0.003122852 0.000044903 -0.000000602 4 6 -0.000718895 -0.000512897 -0.000293391 5 6 -0.000341476 0.000446091 -0.000137880 6 6 -0.000292308 0.000348860 -0.000191151 7 1 0.000162959 0.000036569 0.000023925 8 1 -0.000003676 -0.000056915 -0.000034642 9 1 -0.000001785 -0.000107354 0.000083570 10 1 0.000029737 0.000007176 -0.000008739 11 1 -0.000027993 0.000019380 0.000010205 12 1 -0.000007953 0.000001078 -0.000011217 13 6 0.000058409 -0.000102403 -0.000292314 14 1 -0.000051873 -0.000052818 -0.000022883 15 1 -0.000113198 0.000160940 0.000075172 16 1 -0.000039078 0.000026357 0.000006998 17 6 -0.000624281 0.000129992 -0.000205023 18 1 0.000045404 0.000138718 0.000135442 19 1 -0.000187288 0.000195725 -0.000001259 20 1 -0.000008552 0.000072686 -0.000026988 21 6 -0.001500920 -0.000405192 -0.000408951 22 1 0.000055725 -0.000204292 0.000273653 23 1 -0.000011515 -0.000056483 -0.000007326 24 1 -0.000271211 0.000070097 0.000060089 25 6 -0.000290623 -0.000213465 -0.000041668 26 1 -0.000039200 0.000038657 -0.000034333 27 1 -0.000066000 -0.000050308 -0.000005978 28 6 -0.000571105 -0.000078696 0.000250517 29 1 0.000022225 -0.000021965 -0.000033468 30 1 -0.000035421 0.000396497 0.000254212 31 6 0.003820621 -0.001930567 0.000374342 32 1 0.000064443 0.000099953 -0.000207929 33 6 -0.000100121 -0.000217256 0.000309793 34 6 -0.000434275 -0.000396770 -0.000267426 35 1 -0.000105345 0.000041869 0.000076113 36 1 -0.000077347 -0.000102641 0.000220561 37 1 -0.000739996 0.000275699 0.000113633 38 6 0.001204869 -0.000723793 0.000285838 39 1 0.000004740 -0.000088603 0.000049824 40 7 -0.000560944 -0.001913550 0.000053777 41 1 0.000543220 0.001924328 -0.000758685 42 1 -0.000204579 -0.000018791 0.000853977 43 1 0.000240430 0.000090852 -0.000090453 44 1 0.000057497 -0.000002996 -0.000018800 45 1 0.000050250 -0.000079875 -0.000059440 46 6 0.001499964 -0.000042431 0.000172780 47 1 0.000052533 -0.000000984 0.000003791 48 1 0.000073587 0.000024061 -0.000019777 49 6 0.000877786 0.000332370 0.000073130 50 6 0.000396951 0.000222329 0.000060762 51 1 -0.000042388 0.000007458 0.000013427 52 1 0.000137459 0.000122391 0.000003416 53 1 0.000070748 0.000104183 -0.000072631 54 6 0.000708491 0.000441730 -0.000047052 55 1 0.000021236 0.000002627 -0.000007554 56 6 0.000505649 0.000502613 -0.000131803 57 1 0.000018758 0.000008684 -0.000003956 58 1 0.000017627 0.000016687 -0.000011371 59 17 0.001382807 0.001119043 -0.000153804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003820621 RMS 0.000563421 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 = 0.18949 NET REACTION COORDINATE UP TO THIS POINT = 36.94074 # 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 3.365840 -0.438710 0.737053 2 6 0 2.026078 0.393615 0.637766 3 6 0 1.775512 0.977100 -0.751740 4 6 0 1.756609 -0.103727 -1.818194 5 6 0 3.098949 -0.867217 -1.782958 6 6 0 3.362719 -1.466965 -0.409823 7 1 0 1.255786 -0.376813 0.774287 8 1 0 0.970430 -0.834023 -1.618544 9 1 0 1.580690 0.325889 -2.808802 10 1 0 3.041232 -1.660603 -2.534347 11 1 0 3.923776 -0.219325 -2.095226 12 1 0 2.587784 -2.217438 -0.200688 13 6 0 3.354342 -1.217113 2.062431 14 1 0 2.416250 -1.763016 2.206088 15 1 0 4.164272 -1.950457 2.052572 16 1 0 3.514747 -0.571307 2.929667 17 6 0 4.646396 0.405729 0.708764 18 1 0 4.651974 1.168005 1.493431 19 1 0 5.500579 -0.251538 0.887235 20 1 0 4.825754 0.903330 -0.244983 21 6 0 2.607503 2.164426 -1.200203 22 1 0 2.125508 2.690457 -2.026903 23 1 0 2.837266 2.879866 -0.412235 24 1 0 3.558203 1.798899 -1.589469 25 6 0 1.820213 1.421156 1.738861 26 1 0 1.952082 0.978790 2.727217 27 1 0 2.530517 2.249553 1.665731 28 6 0 0.360228 1.967436 1.663492 29 1 0 -0.329439 1.161975 1.922148 30 1 0 0.237472 2.783405 2.379434 31 6 0 -0.118932 1.540645 -0.761278 32 1 0 -0.183424 2.006243 -1.746656 33 6 0 0.163532 2.442710 0.276943 34 6 0 0.408544 3.880030 0.010359 35 1 0 1.222839 4.289245 0.614782 36 1 0 0.550984 4.113909 -1.043666 37 1 0 -0.505016 4.402322 0.338211 38 6 0 -1.061495 0.353493 -0.610131 39 1 0 -0.815550 -0.255370 0.263422 40 7 0 6.462599 -3.263003 -0.160576 41 1 0 6.196749 -4.200790 0.112485 42 1 0 6.844852 -3.331694 -1.096562 43 1 0 7.229610 -2.990285 0.444667 44 1 0 4.321899 -1.999571 -0.403591 45 1 0 -0.937383 -0.286330 -1.485678 46 6 0 -2.553402 0.765990 -0.523642 47 1 0 -2.731180 1.308247 0.410870 48 1 0 -2.780264 1.459835 -1.343657 49 6 0 -3.489136 -0.425845 -0.613415 50 6 0 -3.564903 -1.095625 -1.958175 51 1 0 -2.650911 -1.651885 -2.194517 52 1 0 -4.397694 -1.793118 -2.034919 53 1 0 -3.695395 -0.346569 -2.746338 54 6 0 -4.199547 -0.805734 0.462189 55 1 0 -4.112190 -0.220359 1.375677 56 6 0 -5.117354 -1.976958 0.556885 57 1 0 -4.900914 -2.561981 1.451753 58 1 0 -5.063660 -2.635573 -0.306967 59 17 0 -6.848566 -1.478512 0.716661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669520 0.0992950 0.0902302 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.2166220214 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000105 -0.000026 -0.000010 Rot= 1.000000 0.000002 0.000001 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97776943 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 0.13225292D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328718 0.000183422 -0.000154233 2 6 -0.000831827 -0.000186062 -0.000150048 3 6 -0.003263318 -0.000164539 0.000208350 4 6 -0.000587184 -0.000799776 -0.000170067 5 6 -0.000410932 0.000446965 -0.000138615 6 6 -0.000140413 0.000282900 -0.000188057 7 1 -0.000177395 -0.000102061 0.000068689 8 1 0.000000468 -0.000041248 -0.000030757 9 1 -0.000084024 0.000048564 -0.000129316 10 1 0.000022512 0.000013442 -0.000018067 11 1 -0.000020011 0.000049948 0.000015892 12 1 -0.000012772 0.000013972 -0.000013156 13 6 -0.000438959 0.000249659 -0.000195783 14 1 0.000001678 -0.000040478 -0.000028904 15 1 0.000239383 -0.000152746 -0.000036353 16 1 -0.000062848 0.000055837 -0.000044412 17 6 -0.000889630 0.000772272 -0.000016709 18 1 -0.000076803 -0.000061330 -0.000087937 19 1 0.000131296 -0.000160608 -0.000011253 20 1 -0.000057456 0.000009654 -0.000002902 21 6 -0.001832219 -0.000586428 0.000263319 22 1 -0.000207312 0.000251456 -0.000310317 23 1 -0.000056375 0.000001730 0.000003234 24 1 0.000247694 -0.000216289 -0.000140142 25 6 -0.000374844 -0.000175616 -0.000204766 26 1 -0.000041218 -0.000046200 0.000084909 27 1 0.000003541 0.000008277 -0.000023929 28 6 -0.000532384 0.000534949 0.000321261 29 1 -0.000098064 -0.000062126 0.000080561 30 1 0.000014129 -0.000172927 -0.000093445 31 6 0.004080668 -0.001959740 0.000054861 32 1 -0.000000642 -0.000088120 0.000282516 33 6 -0.000076258 0.000024923 0.000487749 34 6 -0.001977876 0.000084545 0.000532417 35 1 -0.000428961 -0.000023509 -0.000080701 36 1 0.000058347 0.000043383 -0.000043126 37 1 0.000775856 -0.000526281 -0.000298439 38 6 0.001302432 -0.000910041 0.000180792 39 1 0.000058416 0.000005890 -0.000044493 40 7 0.000449830 0.001695848 0.000286201 41 1 -0.000530652 -0.001634183 0.000606825 42 1 0.000243438 0.000062311 -0.000855496 43 1 -0.000138005 -0.000043957 0.000018506 44 1 -0.000114926 0.000113499 0.000032919 45 1 0.000058904 0.000100577 0.000130314 46 6 0.001614074 0.000009524 0.000096689 47 1 0.000060006 0.000010629 0.000014829 48 1 0.000086664 -0.000006667 0.000023050 49 6 0.000911337 0.000354575 0.000060265 50 6 0.000624840 0.000585538 -0.000027827 51 1 0.000043028 -0.000038650 -0.000002588 52 1 -0.000059620 0.000021129 -0.000011604 53 1 0.000051021 -0.000033321 0.000049811 54 6 0.000687304 0.000434813 -0.000044660 55 1 0.000049921 0.000029362 0.000027299 56 6 0.000532122 0.000515970 -0.000149500 57 1 0.000026941 0.000025771 -0.000016369 58 1 0.000026948 0.000031593 -0.000004777 59 17 0.001448848 0.001159980 -0.000162509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080668 RMS 0.000607446 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 = 0.18970 NET REACTION COORDINATE UP TO THIS POINT = 37.13045 # 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 3.363935 -0.437915 0.736440 2 6 0 2.022204 0.392216 0.637779 3 6 0 1.762816 0.976613 -0.751644 4 6 0 1.753965 -0.106532 -1.819146 5 6 0 3.097514 -0.865572 -1.783512 6 6 0 3.361875 -1.465729 -0.410590 7 1 0 1.252557 -0.378777 0.778194 8 1 0 0.969610 -0.839412 -1.621607 9 1 0 1.576634 0.323851 -2.809737 10 1 0 3.042918 -1.658892 -2.535312 11 1 0 3.921382 -0.215816 -2.094520 12 1 0 2.587314 -2.216728 -0.201759 13 6 0 3.353477 -1.216853 2.061497 14 1 0 2.416487 -1.764731 2.204922 15 1 0 4.165138 -1.949132 2.051123 16 1 0 3.512732 -0.570688 2.928184 17 6 0 4.643515 0.407725 0.708485 18 1 0 4.648980 1.168868 1.493891 19 1 0 5.498323 -0.250406 0.885370 20 1 0 4.821962 0.906128 -0.245005 21 6 0 2.600880 2.162140 -1.200562 22 1 0 2.121597 2.690966 -2.028688 23 1 0 2.832037 2.877933 -0.413039 24 1 0 3.551949 1.793515 -1.588414 25 6 0 1.818593 1.420407 1.738333 26 1 0 1.949191 0.978859 2.727529 27 1 0 2.529124 2.248487 1.664344 28 6 0 0.358092 1.968759 1.664887 29 1 0 -0.331694 1.163068 1.923927 30 1 0 0.237491 2.784491 2.380807 31 6 0 -0.103860 1.532828 -0.760727 32 1 0 -0.174911 2.000881 -1.743647 33 6 0 0.163426 2.442559 0.279197 34 6 0 0.403149 3.879045 0.010876 35 1 0 1.212665 4.291608 0.617764 36 1 0 0.548923 4.113016 -1.042753 37 1 0 -0.509962 4.397100 0.335872 38 6 0 -1.055949 0.350264 -0.609130 39 1 0 -0.811646 -0.260175 0.263588 40 7 0 6.463018 -3.262277 -0.160769 41 1 0 6.196750 -4.200796 0.121467 42 1 0 6.841034 -3.337135 -1.099259 43 1 0 7.231407 -2.986936 0.440489 44 1 0 4.321125 -1.997224 -0.403646 45 1 0 -0.933051 -0.288805 -1.484633 46 6 0 -2.546921 0.766100 -0.523095 47 1 0 -2.724895 1.308534 0.411407 48 1 0 -2.772557 1.460257 -1.343180 49 6 0 -3.485374 -0.424332 -0.613195 50 6 0 -3.562485 -1.093684 -1.958153 51 1 0 -2.649618 -1.652109 -2.194537 52 1 0 -4.396783 -1.789483 -2.034836 53 1 0 -3.691492 -0.344423 -2.746338 54 6 0 -4.196723 -0.803857 0.462050 55 1 0 -4.108616 -0.219165 1.376023 56 6 0 -5.115251 -1.974772 0.556260 57 1 0 -4.898692 -2.560075 1.450890 58 1 0 -5.061592 -2.633152 -0.307735 59 17 0 -6.846608 -1.476836 0.716406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3672113 0.0993979 0.0903308 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.0796969786 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000095 -0.000055 0.000007 Rot= 1.000000 0.000006 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) = -1298.97816495 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 0.13880060D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001109971 0.000383544 -0.000209922 2 6 -0.000636735 -0.000542246 -0.000040525 3 6 -0.003492596 -0.000099600 -0.000209393 4 6 -0.000703699 -0.000657286 -0.000335872 5 6 -0.000330105 0.000421933 -0.000153552 6 6 -0.000365448 0.000407309 -0.000189514 7 1 0.000097160 0.000008514 0.000028254 8 1 0.000007537 -0.000065312 -0.000043759 9 1 -0.000022179 -0.000100064 0.000081165 10 1 0.000037504 0.000027364 -0.000007120 11 1 -0.000030850 0.000032575 0.000003012 12 1 0.000006876 0.000005110 -0.000015906 13 6 -0.000116060 -0.000115183 -0.000481415 14 1 0.000001312 -0.000012899 -0.000024966 15 1 -0.000031350 0.000100926 0.000046234 16 1 -0.000011894 0.000126101 0.000236995 17 6 -0.000544765 0.000309564 -0.000163925 18 1 -0.000008055 0.000044523 0.000030461 19 1 -0.000185336 0.000217107 -0.000030292 20 1 -0.000052790 0.000036150 0.000043374 21 6 -0.001473359 -0.000594514 -0.000485757 22 1 0.000054796 -0.000217046 0.000251566 23 1 -0.000060662 -0.000038862 0.000007264 24 1 -0.000419201 0.000125851 0.000129842 25 6 -0.000371322 -0.000283150 -0.000058830 26 1 -0.000040872 0.000058236 -0.000063508 27 1 0.000001975 -0.000007027 -0.000003211 28 6 -0.000769709 0.000354981 0.000462268 29 1 0.000059749 0.000066864 -0.000051352 30 1 0.000005914 0.000033937 0.000070922 31 6 0.004118869 -0.002020541 0.000810738 32 1 0.000111829 0.000076626 -0.000319074 33 6 -0.000167415 -0.000329660 0.000316592 34 6 -0.000631459 -0.000701084 -0.000378144 35 1 0.000127752 0.000181043 0.000310126 36 1 -0.000065816 -0.000075436 0.000043512 37 1 -0.001123595 0.000408036 0.000233796 38 6 0.001364515 -0.000632343 0.000369024 39 1 0.000043987 -0.000083154 0.000028753 40 7 -0.000589251 -0.001091033 0.000124426 41 1 0.000230694 0.000985580 -0.000431299 42 1 -0.000026905 -0.000000320 0.000227164 43 1 0.000413418 0.000187266 0.000142359 44 1 0.000121262 -0.000060806 -0.000046976 45 1 0.000053311 -0.000151905 -0.000116559 46 6 0.001690769 -0.000034482 0.000163224 47 1 0.000084871 0.000002850 0.000009446 48 1 0.000112415 0.000002334 0.000002315 49 6 0.001008855 0.000426571 0.000055205 50 6 0.000713772 0.000489872 -0.000039685 51 1 -0.000041470 0.000036096 0.000013593 52 1 -0.000029201 0.000061152 -0.000015545 53 1 0.000062814 -0.000019678 0.000052270 54 6 0.000760056 0.000506432 -0.000010557 55 1 0.000033037 -0.000003746 -0.000019496 56 6 0.000567818 0.000574974 -0.000154183 57 1 0.000029556 0.000015680 -0.000003996 58 1 0.000028123 0.000026095 -0.000019121 59 17 0.001501524 0.001196180 -0.000170446 ------------------------------------------------------------------- Cartesian Forces: Max 0.004118869 RMS 0.000589813 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 = 0.19009 NET REACTION COORDINATE UP TO THIS POINT = 37.32054 # 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 3.360539 -0.436432 0.735752 2 6 0 2.019508 0.390546 0.637616 3 6 0 1.750041 0.976200 -0.752457 4 6 0 1.751355 -0.109254 -1.820374 5 6 0 3.096245 -0.864001 -1.784051 6 6 0 3.360809 -1.464411 -0.411311 7 1 0 1.251624 -0.381214 0.781591 8 1 0 0.969066 -0.844850 -1.624717 9 1 0 1.573235 0.320665 -2.810855 10 1 0 3.044621 -1.657331 -2.536112 11 1 0 3.919287 -0.212734 -2.094052 12 1 0 2.587062 -2.216458 -0.203064 13 6 0 3.352701 -1.216450 2.060528 14 1 0 2.416873 -1.766165 2.204118 15 1 0 4.165671 -1.947036 2.049791 16 1 0 3.511218 -0.571071 2.929234 17 6 0 4.640703 0.409494 0.707942 18 1 0 4.646415 1.170509 1.493633 19 1 0 5.495589 -0.247439 0.884773 20 1 0 4.818682 0.908532 -0.245137 21 6 0 2.594518 2.159878 -1.201147 22 1 0 2.116630 2.690152 -2.028389 23 1 0 2.826698 2.875258 -0.413115 24 1 0 3.544421 1.790955 -1.588169 25 6 0 1.817160 1.419536 1.737859 26 1 0 1.946777 0.979271 2.727587 27 1 0 2.528091 2.247381 1.663529 28 6 0 0.355729 1.970049 1.666527 29 1 0 -0.333074 1.163488 1.923856 30 1 0 0.236871 2.784801 2.383274 31 6 0 -0.088893 1.525296 -0.759680 32 1 0 -0.164565 1.994985 -1.742619 33 6 0 0.163651 2.442165 0.281392 34 6 0 0.398303 3.878376 0.011520 35 1 0 1.201332 4.297462 0.625538 36 1 0 0.548517 4.110613 -1.041744 37 1 0 -0.524910 4.391626 0.329866 38 6 0 -1.050571 0.347443 -0.608000 39 1 0 -0.808222 -0.264983 0.263924 40 7 0 6.462835 -3.262368 -0.160254 41 1 0 6.197635 -4.198128 0.123390 42 1 0 6.837471 -3.339301 -1.099554 43 1 0 7.235022 -2.984853 0.436862 44 1 0 4.320941 -1.995400 -0.404435 45 1 0 -0.929441 -0.292045 -1.483848 46 6 0 -2.540504 0.766191 -0.522425 47 1 0 -2.718824 1.308766 0.412034 48 1 0 -2.764942 1.460538 -1.342697 49 6 0 -3.481359 -0.422821 -0.612929 50 6 0 -3.559997 -1.091820 -1.958117 51 1 0 -2.648703 -1.652141 -2.195275 52 1 0 -4.396746 -1.785297 -2.034766 53 1 0 -3.688386 -0.342411 -2.745607 54 6 0 -4.193798 -0.801977 0.461908 55 1 0 -4.105614 -0.217981 1.376219 56 6 0 -5.113032 -1.972628 0.555624 57 1 0 -4.896478 -2.558350 1.450033 58 1 0 -5.059513 -2.630819 -0.308554 59 17 0 -6.844620 -1.475286 0.716173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674437 0.0995020 0.0904319 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.9269393251 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000121 -0.000039 -0.000002 Rot= 1.000000 -0.000002 0.000001 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97857417 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 0.14342855D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255365 0.000178921 -0.000116368 2 6 -0.001118418 -0.000196474 -0.000173976 3 6 -0.003248910 -0.000319002 0.000026592 4 6 -0.000665626 -0.000798075 -0.000282072 5 6 -0.000373707 0.000422308 -0.000167016 6 6 -0.000103403 0.000229165 -0.000218662 7 1 -0.000110902 -0.000069532 0.000065207 8 1 -0.000017732 -0.000093810 -0.000055301 9 1 -0.000079691 -0.000022053 -0.000080820 10 1 0.000037951 0.000021385 -0.000012693 11 1 -0.000040127 0.000060108 0.000019727 12 1 -0.000017162 0.000009878 -0.000021614 13 6 -0.000130657 0.000274239 0.000038560 14 1 -0.000049234 -0.000067605 -0.000022201 15 1 0.000022257 0.000028210 -0.000025802 16 1 -0.000114244 -0.000130940 -0.000336320 17 6 -0.001046007 0.000668756 -0.000113727 18 1 -0.000060230 0.000030557 0.000003287 19 1 0.000081439 -0.000128674 -0.000003135 20 1 -0.000046550 0.000066087 -0.000046271 21 6 -0.001980217 -0.000555566 0.000046144 22 1 -0.000100320 0.000061623 -0.000081084 23 1 -0.000108679 -0.000062855 -0.000074988 24 1 0.000064972 -0.000176043 -0.000031046 25 6 -0.000338381 -0.000169165 -0.000213937 26 1 -0.000057584 -0.000012883 0.000034959 27 1 -0.000083177 -0.000060740 -0.000033229 28 6 -0.000551870 0.000197040 0.000279225 29 1 -0.000099963 -0.000094147 0.000069395 30 1 -0.000026942 0.000212253 0.000136497 31 6 0.004206684 -0.002077263 -0.000039911 32 1 0.000106030 -0.000107741 0.000212507 33 6 -0.000006122 0.000186972 0.000691393 34 6 -0.002184383 0.000432945 0.000827656 35 1 -0.000789106 -0.000170036 -0.000329729 36 1 0.000018365 0.000031559 0.000072908 37 1 0.000990477 -0.000653131 -0.000389340 38 6 0.001459600 -0.000884154 0.000253818 39 1 0.000048343 -0.000080701 0.000024568 40 7 0.000685342 0.001128388 0.000071328 41 1 -0.000264927 -0.000923024 0.000369886 42 1 0.000003231 0.000060768 -0.000146801 43 1 -0.000390221 -0.000187515 -0.000234808 44 1 -0.000176833 0.000162898 0.000043244 45 1 0.000082904 0.000040040 0.000086854 46 6 0.001748899 0.000049131 0.000191716 47 1 0.000094964 0.000010831 0.000013713 48 1 0.000126812 0.000023518 -0.000003156 49 6 0.001019292 0.000365073 0.000100442 50 6 0.000390766 0.000293506 0.000153902 51 1 0.000017509 -0.000021989 0.000002996 52 1 0.000230926 0.000158125 0.000033693 53 1 0.000107165 0.000216362 -0.000174297 54 6 0.000788683 0.000499290 -0.000084362 55 1 0.000063303 0.000043287 0.000027839 56 6 0.000589795 0.000575802 -0.000175413 57 1 0.000040245 0.000040059 -0.000023295 58 1 0.000038747 0.000045348 -0.000005381 59 17 0.001571988 0.001238686 -0.000181305 ------------------------------------------------------------------- Cartesian Forces: Max 0.004206684 RMS 0.000618461 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 = 0.19067 NET REACTION COORDINATE UP TO THIS POINT = 37.51121 # 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 3.358730 -0.435772 0.735173 2 6 0 2.015484 0.389208 0.637249 3 6 0 1.737892 0.975188 -0.752679 4 6 0 1.748794 -0.112303 -1.821531 5 6 0 3.095000 -0.862549 -1.784644 6 6 0 3.359985 -1.463326 -0.412104 7 1 0 1.248867 -0.383352 0.785000 8 1 0 0.968414 -0.850652 -1.628028 9 1 0 1.569543 0.317668 -2.812035 10 1 0 3.046973 -1.655804 -2.537055 11 1 0 3.916954 -0.209226 -2.093194 12 1 0 2.586712 -2.216001 -0.204217 13 6 0 3.352023 -1.216195 2.059721 14 1 0 2.417092 -1.767956 2.202979 15 1 0 4.166236 -1.944909 2.049464 16 1 0 3.508453 -0.570246 2.926756 17 6 0 4.637538 0.411563 0.707526 18 1 0 4.643384 1.171752 1.494072 19 1 0 5.492997 -0.245753 0.883267 20 1 0 4.814986 0.911679 -0.245215 21 6 0 2.587715 2.157387 -1.201623 22 1 0 2.111413 2.689062 -2.028833 23 1 0 2.821145 2.872914 -0.414028 24 1 0 3.537299 1.786718 -1.587653 25 6 0 1.815544 1.418762 1.737215 26 1 0 1.944222 0.979700 2.727655 27 1 0 2.526188 2.246367 1.661702 28 6 0 0.353390 1.971312 1.668302 29 1 0 -0.335270 1.164350 1.925928 30 1 0 0.236827 2.787550 2.384855 31 6 0 -0.073809 1.517627 -0.759179 32 1 0 -0.154939 1.989424 -1.740618 33 6 0 0.163366 2.442149 0.283801 34 6 0 0.392203 3.877691 0.012400 35 1 0 1.190752 4.299021 0.626358 36 1 0 0.544253 4.110176 -1.040329 37 1 0 -0.529018 4.386759 0.329179 38 6 0 -1.044919 0.344294 -0.606827 39 1 0 -0.804849 -0.269871 0.264656 40 7 0 6.463227 -3.261796 -0.160401 41 1 0 6.198455 -4.198026 0.128066 42 1 0 6.835980 -3.341670 -1.099676 43 1 0 7.234509 -2.983653 0.434783 44 1 0 4.320078 -1.993048 -0.404357 45 1 0 -0.925120 -0.295069 -1.482612 46 6 0 -2.533943 0.766431 -0.521795 47 1 0 -2.712408 1.309210 0.412635 48 1 0 -2.756850 1.461259 -1.342260 49 6 0 -3.477605 -0.421201 -0.612696 50 6 0 -3.557683 -1.089760 -1.958031 51 1 0 -2.646925 -1.651268 -2.194589 52 1 0 -4.393775 -1.782472 -2.034761 53 1 0 -3.683061 -0.339156 -2.746465 54 6 0 -4.190862 -0.799983 0.461763 55 1 0 -4.101962 -0.216612 1.376525 56 6 0 -5.110833 -1.970313 0.554969 57 1 0 -4.894084 -2.556281 1.449126 58 1 0 -5.057315 -2.628253 -0.309352 59 17 0 -6.842619 -1.473607 0.715913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676862 0.0996065 0.0905333 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2065.8156137507 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000083 -0.000037 0.000006 Rot= 1.000000 0.000007 0.000003 -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) = -1298.97899200 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 0.14756775D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001135733 0.000370166 -0.000276469 2 6 -0.000662676 -0.000657975 0.000082397 3 6 -0.003331404 -0.000358026 -0.000287033 4 6 -0.000662439 -0.000856112 -0.000310102 5 6 -0.000286650 0.000399930 -0.000148383 6 6 -0.000361424 0.000415525 -0.000178363 7 1 0.000016673 -0.000026911 0.000057598 8 1 0.000015569 -0.000067998 -0.000041655 9 1 -0.000060948 -0.000032083 -0.000009966 10 1 0.000026810 0.000020101 -0.000032392 11 1 -0.000033099 0.000050277 0.000005940 12 1 -0.000008111 0.000011497 -0.000017676 13 6 -0.000495984 -0.000006287 -0.000631825 14 1 0.000067905 0.000008922 -0.000043389 15 1 0.000185047 -0.000103725 -0.000010070 16 1 0.000026112 0.000263710 0.000436134 17 6 -0.000653507 0.000508673 -0.000150055 18 1 -0.000047957 0.000008532 -0.000001175 19 1 -0.000096531 0.000136062 -0.000036187 20 1 -0.000083531 0.000021720 0.000041913 21 6 -0.001797496 -0.000792938 -0.000049625 22 1 -0.000123666 0.000084620 -0.000147694 23 1 -0.000112011 -0.000023729 0.000002440 24 1 -0.000077438 -0.000067679 0.000027054 25 6 -0.000498981 -0.000267094 -0.000272145 26 1 -0.000042341 0.000000476 0.000004267 27 1 0.000038874 0.000031298 -0.000022290 28 6 -0.000815966 0.000735716 0.000565336 29 1 0.000015816 0.000067362 -0.000003863 30 1 0.000020209 -0.000261200 -0.000094206 31 6 0.004089773 -0.001891197 0.000550043 32 1 0.000080093 -0.000081304 0.000068675 33 6 -0.000150415 -0.000360293 0.000431544 34 6 -0.001113851 -0.000979191 -0.000645613 35 1 0.000483770 0.000426433 0.000685345 36 1 -0.000088595 -0.000068249 -0.000054790 37 1 -0.001346168 0.000476589 0.000286168 38 6 0.001458098 -0.000774727 0.000384235 39 1 0.000072435 -0.000032488 -0.000038697 40 7 -0.000947996 -0.000677247 0.000301488 41 1 0.000008147 0.000402560 -0.000246789 42 1 0.000185341 -0.000024824 -0.000480376 43 1 0.000792313 0.000380505 0.000491822 44 1 0.000154518 -0.000071067 -0.000048033 45 1 0.000072332 -0.000048493 0.000002244 46 6 0.001807361 0.000010041 0.000136747 47 1 0.000107100 0.000000433 0.000012161 48 1 0.000138837 -0.000031640 0.000043785 49 6 0.001102958 0.000527972 0.000045658 50 6 0.001182536 0.001113706 -0.000280210 51 1 0.000052330 -0.000020386 -0.000013214 52 1 -0.000365778 -0.000083792 -0.000067337 53 1 0.000015721 -0.000339654 0.000369385 54 6 0.000798652 0.000563576 0.000015801 55 1 0.000050680 -0.000001288 -0.000013516 56 6 0.000627209 0.000644400 -0.000175905 57 1 0.000036413 0.000018260 -0.000005228 58 1 0.000035227 0.000034386 -0.000024440 59 17 0.001635834 0.001274147 -0.000189469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004089773 RMS 0.000627841 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 = 0.19052 NET REACTION COORDINATE UP TO THIS POINT = 37.70173 # 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 3.355509 -0.434364 0.734360 2 6 0 2.012815 0.387138 0.637161 3 6 0 1.725844 0.973998 -0.753340 4 6 0 1.746609 -0.115382 -1.822819 5 6 0 3.094054 -0.861237 -1.785264 6 6 0 3.359153 -1.462130 -0.412782 7 1 0 1.247410 -0.385973 0.788843 8 1 0 0.968225 -0.856331 -1.631231 9 1 0 1.566184 0.314980 -2.813171 10 1 0 3.048998 -1.654487 -2.538051 11 1 0 3.915124 -0.206252 -2.092705 12 1 0 2.586368 -2.215551 -0.205460 13 6 0 3.351021 -1.215666 2.058657 14 1 0 2.417688 -1.769773 2.201688 15 1 0 4.167568 -1.943116 2.047585 16 1 0 3.506803 -0.570087 2.928159 17 6 0 4.634681 0.413472 0.707016 18 1 0 4.640777 1.172973 1.494357 19 1 0 5.490581 -0.243426 0.881740 20 1 0 4.811141 0.914396 -0.245373 21 6 0 2.581262 2.154723 -1.202102 22 1 0 2.107879 2.688853 -2.031068 23 1 0 2.814794 2.870562 -0.414334 24 1 0 3.531560 1.782055 -1.585843 25 6 0 1.813974 1.417957 1.736163 26 1 0 1.941572 0.980206 2.727392 27 1 0 2.525030 2.245309 1.659901 28 6 0 0.350962 1.972906 1.669716 29 1 0 -0.336826 1.165090 1.926248 30 1 0 0.236496 2.787019 2.387319 31 6 0 -0.059574 1.510576 -0.757667 32 1 0 -0.148197 1.984887 -1.737028 33 6 0 0.163315 2.441869 0.286133 34 6 0 0.386348 3.877110 0.012923 35 1 0 1.178028 4.306889 0.636768 36 1 0 0.543824 4.107799 -1.039518 37 1 0 -0.546025 4.380931 0.322429 38 6 0 -1.039611 0.341703 -0.605489 39 1 0 -0.800938 -0.274283 0.264916 40 7 0 6.463099 -3.261947 -0.159916 41 1 0 6.198767 -4.196158 0.131516 42 1 0 6.831618 -3.344791 -1.102024 43 1 0 7.239838 -2.980494 0.430657 44 1 0 4.320125 -1.991297 -0.404711 45 1 0 -0.920693 -0.297011 -1.481612 46 6 0 -2.527455 0.766574 -0.520998 47 1 0 -2.706167 1.309453 0.413461 48 1 0 -2.749146 1.461600 -1.341487 49 6 0 -3.473372 -0.419522 -0.612366 50 6 0 -3.554639 -1.087487 -1.958088 51 1 0 -2.646099 -1.652216 -2.196101 52 1 0 -4.395694 -1.776773 -2.034830 53 1 0 -3.681123 -0.337851 -2.744535 54 6 0 -4.187903 -0.797990 0.461625 55 1 0 -4.098758 -0.215412 1.376804 56 6 0 -5.108541 -1.968083 0.554240 57 1 0 -4.891734 -2.554616 1.448060 58 1 0 -5.055123 -2.625621 -0.310422 59 17 0 -6.840591 -1.472077 0.715677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679172 0.0997116 0.0906335 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2066.6349206920 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000146 -0.000030 0.000005 Rot= 1.000000 -0.000006 -0.000001 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97940204 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 0.14979995D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379707 0.000147194 -0.000071547 2 6 -0.001337372 -0.000279450 -0.000125013 3 6 -0.003027864 -0.000500844 -0.000394930 4 6 -0.000732150 -0.000783917 -0.000380680 5 6 -0.000270178 0.000335902 -0.000221890 6 6 -0.000156041 0.000236472 -0.000232839 7 1 -0.000000071 -0.000007345 0.000019750 8 1 -0.000014267 -0.000109312 -0.000054886 9 1 -0.000045925 -0.000096346 0.000023398 10 1 0.000052003 0.000047013 0.000012035 11 1 -0.000048845 0.000046926 0.000010258 12 1 0.000011135 0.000004721 -0.000028169 13 6 0.000230774 0.000144653 0.000112235 14 1 -0.000064350 -0.000059142 -0.000003239 15 1 -0.000266923 0.000281700 0.000005209 16 1 -0.000140578 -0.000270843 -0.000449211 17 6 -0.000887288 0.000562394 -0.000129601 18 1 -0.000053544 -0.000001717 -0.000046975 19 1 -0.000114518 0.000066925 -0.000027739 20 1 -0.000049996 0.000071054 0.000027350 21 6 -0.001630802 -0.000614055 -0.000620570 22 1 0.000133082 -0.000372207 0.000422356 23 1 -0.000130982 -0.000081775 -0.000090737 24 1 -0.000531884 0.000163943 0.000201287 25 6 -0.000379760 -0.000205193 -0.000183473 26 1 -0.000046354 0.000022056 -0.000006575 27 1 -0.000052810 -0.000042289 -0.000017865 28 6 -0.000632775 0.000052499 0.000349397 29 1 -0.000052644 -0.000049431 0.000021563 30 1 -0.000038215 0.000340429 0.000237397 31 6 0.003787515 -0.002107904 0.000369142 32 1 0.000214689 -0.000011030 -0.000238621 33 6 0.000008377 0.000250360 0.000872873 34 6 -0.002083670 0.000887463 0.001410260 35 1 -0.001391861 -0.000515901 -0.000864739 36 1 0.000010026 0.000054898 0.000157454 37 1 0.001096625 -0.000744707 -0.000475596 38 6 0.001592988 -0.000742519 0.000457113 39 1 0.000039944 -0.000120721 0.000048948 40 7 0.001221326 0.000906028 -0.000110890 41 1 -0.000058685 -0.000463757 0.000229795 42 1 -0.000247791 0.000076448 0.000550682 43 1 -0.000873594 -0.000438005 -0.000605205 44 1 -0.000144617 0.000121981 0.000014906 45 1 0.000058251 -0.000115632 -0.000064023 46 6 0.001861853 0.000073202 0.000284744 47 1 0.000107331 0.000005687 0.000005533 48 1 0.000138369 0.000034955 -0.000020227 49 6 0.001120071 0.000389222 0.000128915 50 6 0.000072699 -0.000288630 0.000444990 51 1 -0.000094665 0.000070627 0.000029829 52 1 0.000632188 0.000344892 0.000096180 53 1 0.000187617 0.000613258 -0.000554031 54 6 0.000887414 0.000572447 -0.000102853 55 1 0.000059728 0.000044007 0.000013338 56 6 0.000656178 0.000645395 -0.000208425 57 1 0.000045177 0.000042936 -0.000021673 58 1 0.000044669 0.000047724 -0.000005908 59 17 0.001710692 0.001317257 -0.000198805 ------------------------------------------------------------------- Cartesian Forces: Max 0.003787515 RMS 0.000642101 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 = 0.19034 NET REACTION COORDINATE UP TO THIS POINT = 37.89207 # 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 3.353418 -0.433784 0.733832 2 6 0 2.008960 0.385751 0.636394 3 6 0 1.714711 0.972261 -0.754227 4 6 0 1.744181 -0.118831 -1.824152 5 6 0 3.093118 -0.860107 -1.785932 6 6 0 3.358292 -1.461157 -0.413551 7 1 0 1.245533 -0.388336 0.791616 8 1 0 0.967966 -0.862631 -1.634308 9 1 0 1.562675 0.310886 -2.814502 10 1 0 3.051959 -1.653246 -2.538953 11 1 0 3.912956 -0.202946 -2.091916 12 1 0 2.586314 -2.215528 -0.206790 13 6 0 3.350483 -1.215389 2.057944 14 1 0 2.418189 -1.771663 2.200771 15 1 0 4.167947 -1.940005 2.047857 16 1 0 3.503586 -0.569816 2.926319 17 6 0 4.631491 0.415513 0.706504 18 1 0 4.637061 1.174666 1.493959 19 1 0 5.487771 -0.240188 0.881066 20 1 0 4.807353 0.917486 -0.245362 21 6 0 2.574610 2.151942 -1.202840 22 1 0 2.100787 2.685267 -2.029562 23 1 0 2.808323 2.867762 -0.414944 24 1 0 3.523145 1.781132 -1.586462 25 6 0 1.812375 1.417124 1.735443 26 1 0 1.938854 0.980349 2.727279 27 1 0 2.523645 2.244196 1.658678 28 6 0 0.348435 1.974213 1.671656 29 1 0 -0.338748 1.165626 1.927591 30 1 0 0.236042 2.789144 2.389795 31 6 0 -0.045646 1.503425 -0.756610 32 1 0 -0.137781 1.978998 -1.736435 33 6 0 0.162635 2.441970 0.288702 34 6 0 0.379197 3.876785 0.014245 35 1 0 1.165667 4.307621 0.636027 36 1 0 0.538146 4.107628 -1.037710 37 1 0 -0.552314 4.375857 0.321990 38 6 0 -1.033838 0.338677 -0.604079 39 1 0 -0.797229 -0.279204 0.265656 40 7 0 6.463501 -3.261448 -0.159977 41 1 0 6.199596 -4.195820 0.133670 42 1 0 6.830921 -3.345089 -1.100781 43 1 0 7.238007 -2.981225 0.429482 44 1 0 4.319464 -1.989264 -0.405011 45 1 0 -0.916678 -0.300396 -1.480510 46 6 0 -2.520635 0.766781 -0.520235 47 1 0 -2.699524 1.309961 0.414097 48 1 0 -2.740385 1.462292 -1.341091 49 6 0 -3.469433 -0.417789 -0.612134 50 6 0 -3.552405 -1.085365 -1.957941 51 1 0 -2.644212 -1.650430 -2.194958 52 1 0 -4.391323 -1.774092 -2.035029 53 1 0 -3.674065 -0.333366 -2.746174 54 6 0 -4.184727 -0.795774 0.461479 55 1 0 -4.094893 -0.213757 1.377025 56 6 0 -5.106105 -1.965511 0.553545 57 1 0 -4.889068 -2.552264 1.447134 58 1 0 -5.052576 -2.622793 -0.311257 59 17 0 -6.838437 -1.470279 0.715373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3681486 0.0998195 0.0907376 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2067.5500646156 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000097 -0.000039 -0.000001 Rot= 1.000000 0.000006 0.000005 -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) = -1298.97981135 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 0.15221177D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000839068 0.000312646 -0.000265184 2 6 -0.000792531 -0.000615480 0.000194054 3 6 -0.002610245 -0.000718105 -0.000296741 4 6 -0.000635391 -0.000960512 -0.000307566 5 6 -0.000227694 0.000365580 -0.000159026 6 6 -0.000170703 0.000280826 -0.000214658 7 1 -0.000100239 -0.000067399 0.000063486 8 1 -0.000002915 -0.000077249 -0.000030617 9 1 -0.000073815 0.000001612 -0.000070815 10 1 0.000018461 0.000000995 -0.000043805 11 1 -0.000029445 0.000058244 0.000015005 12 1 -0.000027128 0.000006769 -0.000014571 13 6 -0.000606409 0.000199458 -0.000449211 14 1 0.000029329 -0.000031903 -0.000054322 15 1 0.000306805 -0.000246145 -0.000050328 16 1 0.000007015 0.000218751 0.000258652 17 6 -0.001052713 0.000735270 -0.000198007 18 1 -0.000063854 0.000069784 0.000075803 19 1 0.000135810 -0.000105212 -0.000011417 20 1 -0.000068911 0.000036995 -0.000037721 21 6 -0.002356147 -0.000774300 0.000567254 22 1 -0.000316233 0.000424428 -0.000552335 23 1 -0.000147562 -0.000040825 -0.000080508 24 1 0.000586033 -0.000404935 -0.000176404 25 6 -0.000494978 -0.000225222 -0.000357659 26 1 -0.000035294 -0.000001727 -0.000037024 27 1 -0.000070008 -0.000050616 -0.000037862 28 6 -0.000749414 0.000587139 0.000518187 29 1 -0.000026126 0.000003566 0.000047728 30 1 -0.000004891 -0.000123490 -0.000044374 31 6 0.003532730 -0.001583899 -0.000028475 32 1 0.000038051 -0.000222454 0.000456509 33 6 -0.000097185 -0.000230314 0.000625053 34 6 -0.002224471 -0.000954243 -0.000800466 35 1 0.000724390 0.000690758 0.000991334 36 1 -0.000118439 -0.000041429 -0.000013614 37 1 -0.000809803 0.000216934 0.000108058 38 6 0.001477981 -0.000884892 0.000317539 39 1 0.000058995 -0.000062525 0.000031049 40 7 -0.001046851 -0.000380016 0.000205988 41 1 -0.000089287 0.000060108 -0.000143659 42 1 0.000210549 -0.000055010 -0.000668549 43 1 0.000971747 0.000455954 0.000673561 44 1 0.000035903 0.000010739 -0.000003584 45 1 0.000086251 0.000052688 0.000102660 46 6 0.001833850 0.000035973 0.000176570 47 1 0.000100761 0.000000649 0.000016960 48 1 0.000129015 -0.000037392 0.000061371 49 6 0.001140282 0.000568037 0.000058039 50 6 0.001403450 0.001574906 -0.000423715 51 1 0.000156949 -0.000101555 -0.000025237 52 1 -0.000531653 -0.000179653 -0.000094007 53 1 -0.000006038 -0.000518437 0.000543772 54 6 0.000845940 0.000618901 0.000021947 55 1 0.000053036 0.000002054 -0.000002358 56 6 0.000686172 0.000704306 -0.000189957 57 1 0.000033293 0.000018361 -0.000011048 58 1 0.000030171 0.000033707 -0.000024477 59 17 0.001792476 0.001348801 -0.000211279 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532730 RMS 0.000638989 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 = 0.18925 NET REACTION COORDINATE UP TO THIS POINT = 38.08132 # 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 3.350741 -0.432675 0.732984 2 6 0 2.005753 0.383454 0.636240 3 6 0 1.704185 0.969982 -0.754738 4 6 0 1.742157 -0.122376 -1.825515 5 6 0 3.092444 -0.859094 -1.786690 6 6 0 3.357837 -1.460203 -0.414337 7 1 0 1.242976 -0.391086 0.795050 8 1 0 0.967900 -0.868737 -1.637416 9 1 0 1.559541 0.307827 -2.815750 10 1 0 3.054677 -1.652321 -2.540008 11 1 0 3.911288 -0.200032 -2.091363 12 1 0 2.586259 -2.215218 -0.207999 13 6 0 3.349484 -1.214932 2.056921 14 1 0 2.418706 -1.773937 2.199058 15 1 0 4.169605 -1.938249 2.046510 16 1 0 3.501126 -0.568848 2.926078 17 6 0 4.628089 0.417879 0.706001 18 1 0 4.634231 1.175857 1.495015 19 1 0 5.485354 -0.238621 0.878588 20 1 0 4.803041 0.920922 -0.245583 21 6 0 2.567713 2.148954 -1.203335 22 1 0 2.097242 2.684589 -2.033353 23 1 0 2.800959 2.865818 -0.416070 24 1 0 3.518956 1.775094 -1.583684 25 6 0 1.810539 1.416281 1.734045 26 1 0 1.937002 0.981412 2.726493 27 1 0 2.521287 2.243183 1.655373 28 6 0 0.345831 1.975660 1.673398 29 1 0 -0.340600 1.166403 1.929369 30 1 0 0.235925 2.790263 2.391900 31 6 0 -0.032675 1.496880 -0.755274 32 1 0 -0.132900 1.974960 -1.732147 33 6 0 0.162120 2.441621 0.291209 34 6 0 0.371598 3.876176 0.014726 35 1 0 1.151818 4.316520 0.645886 36 1 0 0.535113 4.106229 -1.036594 37 1 0 -0.566831 4.369880 0.316791 38 6 0 -1.028428 0.335939 -0.602442 39 1 0 -0.793831 -0.283373 0.267065 40 7 0 6.463461 -3.261569 -0.159668 41 1 0 6.200552 -4.195034 0.136319 42 1 0 6.827879 -3.347520 -1.102643 43 1 0 7.242234 -2.978470 0.426614 44 1 0 4.319450 -1.987393 -0.404739 45 1 0 -0.911853 -0.302505 -1.478936 46 6 0 -2.513956 0.767067 -0.519209 47 1 0 -2.693102 1.310311 0.415173 48 1 0 -2.732498 1.462917 -1.339952 49 6 0 -3.465006 -0.415812 -0.611733 50 6 0 -3.548794 -1.082473 -1.958046 51 1 0 -2.642630 -1.651193 -2.195750 52 1 0 -4.392511 -1.767932 -2.035530 53 1 0 -3.670801 -0.331433 -2.744437 54 6 0 -4.181506 -0.793525 0.461371 55 1 0 -4.091509 -0.212365 1.377392 56 6 0 -5.103544 -1.963000 0.552698 57 1 0 -4.886487 -2.550491 1.445834 58 1 0 -5.050228 -2.619787 -0.312536 59 17 0 -6.836122 -1.468561 0.715119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3683800 0.0999309 0.0908425 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2068.3706640665 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000145 -0.000012 0.000011 Rot= 1.000000 -0.000004 -0.000001 -0.000014 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98020468 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 0.15337826D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000718136 0.000086494 -0.000111514 2 6 -0.001207617 -0.000536258 0.000074817 3 6 -0.002386777 -0.000667051 -0.000711668 4 6 -0.000633265 -0.000877225 -0.000333880 5 6 -0.000122000 0.000192479 -0.000231643 6 6 -0.000262532 0.000308297 -0.000176676 7 1 0.000109056 0.000048165 0.000007421 8 1 0.000004932 -0.000088691 -0.000040261 9 1 -0.000057203 -0.000062539 0.000029134 10 1 0.000031739 0.000052468 -0.000003170 11 1 -0.000059181 0.000042733 -0.000002483 12 1 0.000010724 0.000011576 -0.000028103 13 6 0.000071832 -0.000039009 -0.000215255 14 1 0.000028525 0.000002143 -0.000013451 15 1 -0.000241314 0.000254709 0.000005553 16 1 -0.000068118 -0.000095564 -0.000069411 17 6 -0.000572134 0.000433679 -0.000113220 18 1 -0.000048251 -0.000055037 -0.000095814 19 1 -0.000314001 0.000302005 -0.000049997 20 1 -0.000079600 0.000052210 0.000096837 21 6 -0.001159926 -0.000828095 -0.000873049 22 1 0.000172754 -0.000436936 0.000464119 23 1 -0.000155046 -0.000037564 -0.000037695 24 1 -0.000847519 0.000369980 0.000294001 25 6 -0.000545677 -0.000216164 -0.000378577 26 1 -0.000034792 -0.000049765 0.000113530 27 1 0.000080890 0.000067185 -0.000025261 28 6 -0.000697131 0.000389471 0.000504667 29 1 -0.000033502 0.000021105 0.000012495 30 1 -0.000011877 -0.000036809 0.000036086 31 6 0.002883491 -0.001746751 0.000624538 32 1 0.000179302 -0.000018009 -0.000246105 33 6 -0.000099505 0.000010419 0.000783051 34 6 -0.001310528 0.000602624 0.001348857 35 1 -0.001312289 -0.000604066 -0.000883061 36 1 -0.000007959 0.000029335 0.000032830 37 1 -0.000038038 -0.000265526 -0.000213449 38 6 0.001488141 -0.000750093 0.000626322 39 1 0.000055692 -0.000014938 -0.000089662 40 7 0.000787438 0.000557740 0.000115863 41 1 -0.000049183 -0.000252062 0.000119296 42 1 -0.000132718 0.000046910 0.000212856 43 1 -0.000556498 -0.000267910 -0.000378699 44 1 0.000041308 0.000012503 -0.000032395 45 1 0.000048026 -0.000108374 -0.000037128 46 6 0.001819485 0.000051521 0.000298552 47 1 0.000124853 -0.000000803 0.000012257 48 1 0.000141374 0.000027077 -0.000017021 49 6 0.001148989 0.000487808 0.000117689 50 6 0.000407314 0.000008870 0.000288339 51 1 -0.000099703 0.000078254 0.000016381 52 1 0.000454901 0.000284819 0.000058154 53 1 0.000162158 0.000409727 -0.000353453 54 6 0.000888248 0.000596195 -0.000075102 55 1 0.000070107 0.000044574 0.000015900 56 6 0.000702220 0.000673301 -0.000228981 57 1 0.000048706 0.000040931 -0.000021378 58 1 0.000051190 0.000055356 -0.000005700 59 17 0.001848627 0.001402576 -0.000216286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883491 RMS 0.000556306 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 = 0.18962 NET REACTION COORDINATE UP TO THIS POINT = 38.27093 # 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 3.348063 -0.432058 0.732346 2 6 0 2.002261 0.381516 0.635418 3 6 0 1.694415 0.967224 -0.756120 4 6 0 1.739994 -0.126418 -1.826943 5 6 0 3.091854 -0.858432 -1.787541 6 6 0 3.357022 -1.459298 -0.415069 7 1 0 1.241838 -0.393932 0.797704 8 1 0 0.967981 -0.875368 -1.640003 9 1 0 1.555904 0.303669 -2.817045 10 1 0 3.057674 -1.651572 -2.541057 11 1 0 3.909286 -0.197118 -2.090953 12 1 0 2.586257 -2.215303 -0.209416 13 6 0 3.348699 -1.214564 2.056045 14 1 0 2.419344 -1.775849 2.197987 15 1 0 4.170081 -1.935207 2.046284 16 1 0 3.498202 -0.568822 2.925836 17 6 0 4.624713 0.419988 0.705419 18 1 0 4.630010 1.177755 1.494352 19 1 0 5.482294 -0.233967 0.878470 20 1 0 4.798897 0.924081 -0.245525 21 6 0 2.561129 2.145707 -1.204388 22 1 0 2.090163 2.680382 -2.032622 23 1 0 2.793159 2.862986 -0.416714 24 1 0 3.510815 1.775616 -1.584337 25 6 0 1.808664 1.415337 1.732821 26 1 0 1.933707 0.980871 2.726161 27 1 0 2.520444 2.241867 1.654083 28 6 0 0.343063 1.977059 1.675146 29 1 0 -0.342439 1.166773 1.930221 30 1 0 0.235125 2.790175 2.394920 31 6 0 -0.020965 1.490519 -0.753239 32 1 0 -0.126439 1.970173 -1.729808 33 6 0 0.160833 2.441573 0.293928 34 6 0 0.363105 3.876090 0.016383 35 1 0 1.136713 4.317920 0.646843 36 1 0 0.529273 4.105378 -1.034836 37 1 0 -0.580346 4.364302 0.314153 38 6 0 -1.022658 0.332986 -0.600597 39 1 0 -0.789062 -0.287872 0.267517 40 7 0 6.463848 -3.261174 -0.159461 41 1 0 6.200680 -4.194362 0.138509 42 1 0 6.826091 -3.348162 -1.102829 43 1 0 7.242372 -2.978713 0.424916 44 1 0 4.319416 -1.985556 -0.405163 45 1 0 -0.907427 -0.304815 -1.477724 46 6 0 -2.506694 0.767178 -0.518137 47 1 0 -2.686038 1.310661 0.416158 48 1 0 -2.723257 1.463564 -1.339179 49 6 0 -3.460405 -0.413801 -0.611421 50 6 0 -3.545726 -1.079944 -1.957938 51 1 0 -2.640638 -1.649925 -2.195571 52 1 0 -4.389368 -1.763805 -2.035738 53 1 0 -3.664605 -0.327493 -2.744978 54 6 0 -4.177881 -0.790989 0.461227 55 1 0 -4.087243 -0.210458 1.377662 56 6 0 -5.100610 -1.960097 0.551855 57 1 0 -4.883411 -2.548011 1.444674 58 1 0 -5.047194 -2.616504 -0.313610 59 17 0 -6.833480 -1.466459 0.714740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686273 0.1000502 0.0909556 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2069.3148612400 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000163 -0.000042 -0.000003 Rot= 1.000000 0.000001 0.000003 -0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98057433 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 0.15440907D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499121 0.000183603 -0.000182129 2 6 -0.000913386 -0.000441046 0.000193271 3 6 -0.001664964 -0.000862637 -0.000455771 4 6 -0.000605455 -0.000826992 -0.000362413 5 6 -0.000145191 0.000200499 -0.000203453 6 6 0.000016787 0.000123079 -0.000225470 7 1 -0.000168232 -0.000096781 0.000045268 8 1 -0.000025691 -0.000120805 -0.000039232 9 1 -0.000056191 -0.000077394 -0.000002127 10 1 0.000033100 0.000006841 -0.000023358 11 1 -0.000031961 0.000055659 0.000009330 12 1 -0.000009476 -0.000007910 -0.000022591 13 6 -0.000317418 0.000240896 -0.000106200 14 1 -0.000024272 -0.000052991 -0.000031199 15 1 0.000148325 -0.000116165 -0.000055148 16 1 -0.000057978 -0.000008584 -0.000091339 17 6 -0.001208558 0.000893665 -0.000155696 18 1 -0.000099290 0.000064994 0.000046068 19 1 0.000254194 -0.000249265 -0.000008020 20 1 -0.000071344 0.000044535 -0.000051411 21 6 -0.002233291 -0.000547976 0.000403568 22 1 -0.000260618 0.000242699 -0.000354593 23 1 -0.000177950 -0.000072453 -0.000119730 24 1 0.000633040 -0.000417966 -0.000182991 25 6 -0.000404012 -0.000244332 -0.000210304 26 1 -0.000029940 0.000074869 -0.000171637 27 1 -0.000158607 -0.000131425 -0.000027129 28 6 -0.000625114 0.000099924 0.000427443 29 1 -0.000033245 -0.000022883 0.000041618 30 1 -0.000034985 0.000198850 0.000149667 31 6 0.002401206 -0.001245853 -0.000060850 32 1 0.000137109 -0.000162262 0.000174640 33 6 -0.000152498 -0.000068745 0.000769152 34 6 -0.003468937 -0.000529256 -0.000587025 35 1 0.000574200 0.000759491 0.000953188 36 1 -0.000117620 -0.000012309 0.000106447 37 1 0.000308454 -0.000321501 -0.000205853 38 6 0.001316039 -0.000676259 0.000393773 39 1 0.000036708 -0.000182306 0.000172171 40 7 -0.000351969 -0.000163782 -0.000133096 41 1 -0.000023284 0.000060538 -0.000086376 42 1 -0.000024725 0.000002364 -0.000002797 43 1 0.000451722 0.000185106 0.000290662 44 1 -0.000100046 0.000078403 0.000019014 45 1 0.000080935 -0.000082647 -0.000010442 46 6 0.001657216 0.000071741 0.000280204 47 1 0.000111328 0.000002006 0.000020121 48 1 0.000146588 -0.000023679 0.000052524 49 6 0.001091313 0.000504111 0.000089667 50 6 0.001039114 0.000974486 -0.000121609 51 1 0.000072603 -0.000029807 0.000002233 52 1 -0.000143098 -0.000011746 -0.000031165 53 1 0.000074610 -0.000103772 0.000154978 54 6 0.000874661 0.000622423 0.000000423 55 1 0.000057040 0.000012394 -0.000007388 56 6 0.000714184 0.000698298 -0.000192903 57 1 0.000042337 0.000030199 -0.000017947 58 1 0.000039767 0.000043145 -0.000025493 59 17 0.001925885 0.001436710 -0.000230545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468937 RMS 0.000566013 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 = 0.18993 NET REACTION COORDINATE UP TO THIS POINT = 38.46086 # 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 3.345737 -0.431379 0.731615 2 6 0 1.998717 0.379194 0.634924 3 6 0 1.686134 0.963976 -0.756965 4 6 0 1.738110 -0.130429 -1.828419 5 6 0 3.091490 -0.858036 -1.788483 6 6 0 3.356922 -1.458647 -0.415895 7 1 0 1.238689 -0.396735 0.799988 8 1 0 0.968113 -0.881939 -1.642781 9 1 0 1.553066 0.299339 -2.818396 10 1 0 3.060962 -1.651419 -2.541987 11 1 0 3.907780 -0.194731 -2.090749 12 1 0 2.586889 -2.215604 -0.210692 13 6 0 3.347933 -1.214312 2.055224 14 1 0 2.420114 -1.778609 2.196441 15 1 0 4.171954 -1.932838 2.045731 16 1 0 3.494871 -0.567930 2.924711 17 6 0 4.620853 0.422789 0.704978 18 1 0 4.626208 1.179207 1.495283 19 1 0 5.479879 -0.232414 0.875439 20 1 0 4.793820 0.927828 -0.245751 21 6 0 2.554442 2.142518 -1.205245 22 1 0 2.085087 2.677087 -2.035850 23 1 0 2.784722 2.861259 -0.418323 24 1 0 3.507211 1.771108 -1.582121 25 6 0 1.806608 1.414338 1.731334 26 1 0 1.932703 0.982333 2.724879 27 1 0 2.517287 2.240812 1.650180 28 6 0 0.340181 1.978079 1.677395 29 1 0 -0.344549 1.167220 1.932922 30 1 0 0.234861 2.792337 2.397302 31 6 0 -0.010235 1.484672 -0.752053 32 1 0 -0.121106 1.965813 -1.727459 33 6 0 0.159365 2.440994 0.296627 34 6 0 0.352904 3.875384 0.016949 35 1 0 1.120726 4.327717 0.655963 36 1 0 0.523368 4.104890 -1.033389 37 1 0 -0.592545 4.357745 0.310653 38 6 0 -1.017394 0.330081 -0.598437 39 1 0 -0.786566 -0.291764 0.270509 40 7 0 6.463998 -3.261192 -0.159345 41 1 0 6.201894 -4.194038 0.138869 42 1 0 6.824870 -3.348191 -1.102699 43 1 0 7.244210 -2.978095 0.423603 44 1 0 4.319503 -1.983790 -0.404708 45 1 0 -0.903168 -0.308676 -1.475379 46 6 0 -2.499930 0.767607 -0.516749 47 1 0 -2.679535 1.311155 0.417575 48 1 0 -2.714963 1.464469 -1.337741 49 6 0 -3.455786 -0.411545 -0.610964 50 6 0 -3.541982 -1.076631 -1.957984 51 1 0 -2.638586 -1.649433 -2.195308 52 1 0 -4.388266 -1.757723 -2.036811 53 1 0 -3.658314 -0.323438 -2.744432 54 6 0 -4.174181 -0.788428 0.461180 55 1 0 -4.083498 -0.208711 1.378051 56 6 0 -5.097530 -1.957200 0.550877 57 1 0 -4.880337 -2.546004 1.443134 58 1 0 -5.044341 -2.612981 -0.315120 59 17 0 -6.830577 -1.464258 0.714385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688572 0.1001696 0.0910682 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2070.1265584335 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000145 -0.000010 0.000013 Rot= 1.000000 -0.000002 0.000001 -0.000015 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98091073 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 0.15479643D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716598 0.000025526 -0.000113539 2 6 -0.001006688 -0.000662250 0.000253127 3 6 -0.001396459 -0.000771118 -0.000728578 4 6 -0.000452974 -0.000923166 -0.000192850 5 6 -0.000015297 0.000037237 -0.000207853 6 6 -0.000193607 0.000228368 -0.000135781 7 1 0.000132448 0.000062122 0.000016248 8 1 0.000009536 -0.000082606 -0.000023408 9 1 -0.000089023 0.000004045 -0.000064901 10 1 0.000013517 0.000033233 -0.000025378 11 1 -0.000065715 0.000048078 -0.000003627 12 1 -0.000003451 0.000015747 -0.000022697 13 6 -0.000087677 -0.000078385 -0.000304856 14 1 0.000059195 0.000011097 -0.000036244 15 1 -0.000143700 0.000143774 -0.000008775 16 1 -0.000020600 0.000008798 0.000077505 17 6 -0.000426727 0.000168428 -0.000162750 18 1 -0.000025229 0.000011998 -0.000005007 19 1 -0.000416396 0.000440667 -0.000037457 20 1 -0.000085927 0.000085065 0.000062554 21 6 -0.000891927 -0.000894978 -0.000537037 22 1 0.000031994 -0.000159452 0.000109707 23 1 -0.000180602 -0.000030675 -0.000067957 24 1 -0.000678790 0.000290063 0.000216942 25 6 -0.000621075 -0.000158204 -0.000568735 26 1 -0.000030445 -0.000143156 0.000232511 27 1 0.000114250 0.000107082 -0.000043571 28 6 -0.000610440 0.000434404 0.000511373 29 1 -0.000036736 0.000034753 0.000038727 30 1 -0.000009710 -0.000248444 -0.000102222 31 6 0.001717028 -0.001102176 0.000338898 32 1 0.000109248 -0.000162936 0.000162127 33 6 -0.000232585 -0.000139631 0.000569546 34 6 -0.000272715 0.000519897 0.001355331 35 1 -0.001448497 -0.000829235 -0.001110886 36 1 -0.000074067 -0.000013339 0.000091524 37 1 -0.001027114 0.000122222 -0.000030915 38 6 0.001199393 -0.000896479 0.000541127 39 1 0.000083161 0.000078236 -0.000179704 40 7 0.000132498 0.000451359 0.000395049 41 1 -0.000134189 -0.000342844 0.000105275 42 1 0.000084489 -0.000018369 -0.000464639 43 1 -0.000026895 -0.000001640 0.000035826 44 1 0.000100234 -0.000003804 -0.000038464 45 1 0.000055076 0.000075658 0.000184711 46 6 0.001526862 0.000066931 0.000263494 47 1 0.000141822 -0.000003331 0.000017588 48 1 0.000157741 0.000012395 0.000012692 49 6 0.001032119 0.000507181 0.000094509 50 6 0.000812595 0.000741335 -0.000050263 51 1 0.000049608 -0.000019510 -0.000009865 52 1 0.000078355 0.000117756 -0.000005930 53 1 0.000105981 -0.000022593 0.000064195 54 6 0.000809333 0.000549405 -0.000010671 55 1 0.000086540 0.000048184 0.000023550 56 6 0.000706693 0.000635504 -0.000215589 57 1 0.000052507 0.000042344 -0.000022989 58 1 0.000058007 0.000062405 -0.000009810 59 17 0.001961625 0.001487023 -0.000231188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961625 RMS 0.000475248 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 = 0.19002 NET REACTION COORDINATE UP TO THIS POINT = 38.65088 # 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 3.343157 -0.431059 0.730910 2 6 0 1.995626 0.376758 0.634291 3 6 0 1.678935 0.960246 -0.758367 4 6 0 1.736396 -0.134998 -1.829726 5 6 0 3.091360 -0.857967 -1.789500 6 6 0 3.356525 -1.458083 -0.416632 7 1 0 1.237855 -0.400024 0.802529 8 1 0 0.968701 -0.889017 -1.644659 9 1 0 1.549150 0.294859 -2.819647 10 1 0 3.064531 -1.651176 -2.543340 11 1 0 3.905854 -0.191926 -2.090413 12 1 0 2.587203 -2.215958 -0.212153 13 6 0 3.347014 -1.214098 2.054227 14 1 0 2.420852 -1.781104 2.194664 15 1 0 4.172770 -1.929925 2.045646 16 1 0 3.491531 -0.567581 2.924336 17 6 0 4.617076 0.425048 0.704309 18 1 0 4.621617 1.181098 1.495306 19 1 0 5.476736 -0.226346 0.875347 20 1 0 4.788716 0.932064 -0.245618 21 6 0 2.548133 2.139031 -1.206670 22 1 0 2.078665 2.672696 -2.037540 23 1 0 2.775764 2.859120 -0.419899 24 1 0 3.500515 1.771133 -1.582447 25 6 0 1.804496 1.413304 1.729600 26 1 0 1.929348 0.981512 2.724319 27 1 0 2.516137 2.239449 1.647916 28 6 0 0.337351 1.979050 1.678772 29 1 0 -0.346306 1.167212 1.934088 30 1 0 0.233865 2.791195 2.399951 31 6 0 -0.002185 1.479686 -0.749414 32 1 0 -0.119715 1.962626 -1.723021 33 6 0 0.157224 2.440612 0.299061 34 6 0 0.342794 3.875520 0.019042 35 1 0 1.102610 4.328804 0.656148 36 1 0 0.515132 4.103655 -1.030934 37 1 0 -0.612849 4.350891 0.306779 38 6 0 -1.012142 0.327134 -0.596139 39 1 0 -0.781217 -0.295381 0.271394 40 7 0 6.464383 -3.260903 -0.158880 41 1 0 6.201476 -4.193496 0.141889 42 1 0 6.821714 -3.349609 -1.104789 43 1 0 7.246910 -2.977587 0.421117 44 1 0 4.320032 -1.981869 -0.404672 45 1 0 -0.897659 -0.309710 -1.473324 46 6 0 -2.492771 0.767685 -0.515396 47 1 0 -2.671789 1.311453 0.419043 48 1 0 -2.705059 1.465555 -1.336486 49 6 0 -3.451001 -0.409223 -0.610589 50 6 0 -3.537677 -1.073325 -1.958021 51 1 0 -2.635949 -1.649181 -2.194899 52 1 0 -4.386499 -1.751293 -2.037900 53 1 0 -3.651391 -0.319872 -2.743933 54 6 0 -4.170249 -0.785643 0.461149 55 1 0 -4.078466 -0.206521 1.378428 56 6 0 -5.094108 -1.954042 0.549955 57 1 0 -4.876619 -2.543483 1.441669 58 1 0 -5.040601 -2.608914 -0.316627 59 17 0 -6.827395 -1.461783 0.713966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3691187 0.1002975 0.0911874 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2071.0570260774 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708037/Gau-2711026.chk" B after Tr= -0.000220 -0.000034 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000022 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98121185 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15517866D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373309 0.000055080 -0.000133950 2 6 -0.000853277 -0.000386194 0.000185748 3 6 -0.000932248 -0.000791342 -0.000606030 4 6 -0.000603333 -0.000707569 -0.000332932 5 6 0.000011096 0.000029131 -0.000202527 6 6 0.000024345 0.000079022 -0.000193127 7 1 -0.000146580 -0.000057701 -0.000002142 8 1 -0.000014631 -0.000094357 -0.000008739 9 1 -0.000013794 -0.000107929 0.000067527 10 1 0.000016366 0.000017797 -0.000004913 11 1 -0.000013255 0.000024665 -0.000002243 12 1 0.000015766 -0.000020225 -0.000021002 13 6 -0.000197867 0.000119388 -0.000078853 14 1 -0.000010148 -0.000027744 -0.000009952 15 1 0.000084113 -0.000066138 -0.000052481 16 1 -0.000059835 -0.000043800 -0.000054593 17 6 -0.001157827 0.001128334 -0.000051088 18 1 -0.000141995 -0.000029516 -0.000087380 19 1 0.000374891 -0.000358830 -0.000027188 20 1 -0.000069757 -0.000015921 0.000045691 21 6 -0.001705475 -0.000363369 -0.000102087 22 1 -0.000105025 -0.000043346 -0.000000724 23 1 -0.000146571 -0.000065866 -0.000106806 24 1 0.000372028 -0.000201109 -0.000083242 25 6 -0.000411678 -0.000263706 -0.000048324 26 1 -0.000000267 0.000118240 -0.000250981 27 1 -0.000123022 -0.000113352 0.000004406 28 6 -0.000443231 -0.000179813 0.000406686 29 1 -0.000035177 -0.000012621 0.000021924 30 1 -0.000045948 0.000230572 0.000178720 31 6 0.001219347 -0.000892371 -0.000111430 32 1 0.000226611 -0.000139148 -0.000110051 33 6 -0.000272721 0.000000194 0.000905372 34 6 -0.005049527 -0.000664449 -0.000658243 35 1 0.001000329 0.001172061 0.001447772 36 1 -0.000055068 0.000085153 -0.000180144 37 1 0.001327598 -0.000737080 -0.000423868 38 6 0.001072842 -0.000403843 0.000618973 39 1 0.000009241 -0.000218280 0.000209277 40 7 0.000304619 -0.000090232 -0.000357466 41 1 0.000104060 0.000242196 -0.000114601 42 1 -0.000249471 0.000031223 0.000639254 43 1 -0.000102874 -0.000094098 -0.000097784 44 1 -0.000023707 0.000010636 -0.000013190 45 1 0.000016123 -0.000315156 -0.000234051 46 6 0.001350188 0.000148069 0.000341454 47 1 0.000074635 -0.000014250 -0.000001909 48 1 0.000105468 -0.000063739 0.000081805 49 6 0.000983481 0.000519195 0.000092256 50 6 0.000720297 0.000430621 0.000100256 51 1 -0.000028484 0.000038429 0.000017503 52 1 0.000157342 0.000099449 0.000003572 53 1 0.000139032 0.000210526 -0.000148780 54 6 0.000847288 0.000602126 0.000031059 55 1 0.000029741 -0.000008462 -0.000030171 56 6 0.000712632 0.000674744 -0.000185278 57 1 0.000027170 0.000007092 -0.000002525 58 1 0.000026106 0.000016849 -0.000030051 59 17 0.002033349 0.001500766 -0.000238410 ------------------------------------------------------------------- Cartesian Forces: Max 0.005049527 RMS 0.000597405 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 = 0.18909 NET REACTION COORDINATE UP TO THIS POINT = 38.83997 # 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 3.341177 -0.430864 0.730380 2 6 0 1.992614 0.374571 0.633563 3 6 0 1.673575 0.956695 -0.759660 4 6 0 1.734787 -0.139183 -1.830936 5 6 0 3.091491 -0.858271 -1.790474 6 6 0 3.356807 -1.457817 -0.417347 7 1 0 1.235279 -0.402748 0.803461 8 1 0 0.969409 -0.895658 -1.645870 9 1 0 1.546217 0.289389 -2.820863 10 1 0 3.067967 -1.651761 -2.544129 11 1 0 3.904792 -0.190355 -2.090579 12 1 0 2.588683 -2.217091 -0.213440 13 6 0 3.346460 -1.214160 2.053610 14 1 0 2.422127 -1.784265 2.193265 15 1 0 4.174897 -1.927451 2.045289 16 1 0 3.488030 -0.567653 2.924283 17 6 0 4.613340 0.428074 0.704140 18 1 0 4.616367 1.182940 1.495541 19 1 0 5.474951 -0.223952 0.872573 20 1 0 4.783081 0.935760 -0.245518 21 6 0 2.542325 2.136223 -1.208109 22 1 0 2.071795 2.666973 -2.039557 23 1 0 2.766430 2.858037 -0.421801 24 1 0 3.496973 1.770756 -1.581904 25 6 0 1.802470 1.412089 1.728319 26 1 0 1.928388 0.982039 2.722899 27 1 0 2.513428 2.238221 1.645025 28 6 0 0.334656 1.979268 1.681072 29 1 0 -0.348341 1.166872 1.936742 30 1 0 0.232998 2.791997 2.402789 31 6 0 0.005222 1.474862 -0.748517 32 1 0 -0.114729 1.957994 -1.722470 33 6 0 0.154662 2.439622 0.301744 34 6 0 0.329972 3.874390 0.019279 35 1 0 1.083927 4.340674 0.667182 36 1 0 0.508168 4.103434 -1.030412 37 1 0 -0.624826 4.343037 0.303182 38 6 0 -1.007608 0.324225 -0.593680 39 1 0 -0.778718 -0.298768 0.274756 40 7 0 6.464618 -3.260872 -0.158938 41 1 0 6.202491 -4.193233 0.140482 42 1 0 6.821838 -3.348381 -1.103277 43 1 0 7.246281 -2.978817 0.421094 44 1 0 4.321036 -1.980520 -0.404910 45 1 0 -0.895029 -0.315224 -1.470721 46 6 0 -2.486552 0.768278 -0.513586 47 1 0 -2.665509 1.311986 0.420913 48 1 0 -2.696776 1.466658 -1.334570 49 6 0 -3.446560 -0.406678 -0.610104 50 6 0 -3.533838 -1.069760 -1.958072 51 1 0 -2.633773 -1.648307 -2.193699 52 1 0 -4.384145 -1.744774 -2.039950 53 1 0 -3.642160 -0.314360 -2.744136 54 6 0 -4.166302 -0.782892 0.461234 55 1 0 -4.074266 -0.204548 1.378868 56 6 0 -5.090654 -1.950909 0.548969 57 1 0 -4.873202 -2.541388 1.440064 58 1 0 -5.037248 -2.604982 -0.318297 59 17 0 -6.824005 -1.459071 0.713542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3693402 0.1004169 0.0913012 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2071.7773127938 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000155 -0.000027 0.000021 Rot= 1.000000 -0.000006 0.000003 -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) = -1298.98148689 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 0.15560856D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446804 0.000030892 -0.000071292 2 6 -0.000811149 -0.000619900 0.000263258 3 6 -0.000748394 -0.000809178 -0.000528589 4 6 -0.000255966 -0.000896142 -0.000104324 5 6 0.000013973 -0.000022692 -0.000174259 6 6 0.000160925 0.000018126 -0.000162811 7 1 0.000067590 0.000074889 0.000006781 8 1 -0.000021691 -0.000038917 0.000011898 9 1 -0.000071544 0.000039054 -0.000086691 10 1 -0.000018762 0.000019050 -0.000018128 11 1 -0.000051087 0.000036174 0.000004436 12 1 -0.000004867 0.000011208 -0.000005063 13 6 0.000031826 -0.000035238 -0.000105744 14 1 -0.000033334 -0.000047256 -0.000036749 15 1 -0.000109670 0.000076497 -0.000010844 16 1 -0.000024576 -0.000041105 -0.000092032 17 6 -0.000548539 0.000022936 -0.000234925 18 1 0.000024140 0.000122662 0.000162817 19 1 -0.000326951 0.000374534 -0.000009842 20 1 -0.000038950 0.000098669 -0.000027794 21 6 -0.001090467 -0.000673846 0.000000872 22 1 -0.000128093 0.000225461 -0.000304316 23 1 -0.000137178 -0.000015389 -0.000120668 24 1 0.000004013 -0.000037279 0.000011508 25 6 -0.000538394 -0.000147686 -0.000486979 26 1 0.000007748 -0.000112940 0.000158956 27 1 0.000008029 0.000035167 -0.000031664 28 6 -0.000517813 0.000070776 0.000413942 29 1 0.000004269 0.000021942 0.000026033 30 1 -0.000009234 -0.000129764 -0.000088531 31 6 0.000901373 -0.000641954 0.000131373 32 1 0.000039210 -0.000195424 0.000306741 33 6 -0.000328100 -0.000227347 0.000290910 34 6 0.000807725 0.000852502 0.001552777 35 1 -0.001921082 -0.001260982 -0.001688932 36 1 -0.000189925 -0.000052161 0.000456416 37 1 -0.001488186 0.000307751 -0.000032213 38 6 0.000904161 -0.000994503 0.000224450 39 1 0.000037269 0.000066397 -0.000067776 40 7 -0.000475183 0.000269881 0.000261136 41 1 -0.000196500 -0.000400420 0.000095665 42 1 0.000190475 -0.000034630 -0.000714096 43 1 0.000544793 0.000256492 0.000426719 44 1 -0.000075475 0.000078372 0.000019446 45 1 0.000031096 0.000275459 0.000377359 46 6 0.001240824 0.000049801 0.000286394 47 1 0.000074334 0.000001080 0.000026500 48 1 0.000077784 0.000025730 0.000005310 49 6 0.000840498 0.000494698 0.000072187 50 6 0.001050907 0.001127137 -0.000214246 51 1 0.000098928 -0.000069610 -0.000006039 52 1 -0.000169031 -0.000013194 -0.000044037 53 1 0.000054072 -0.000245650 0.000249999 54 6 0.000725192 0.000492200 0.000048406 55 1 0.000044657 0.000023840 0.000022699 56 6 0.000692887 0.000571281 -0.000185454 57 1 0.000023345 0.000021487 -0.000024104 58 1 0.000027782 0.000037750 -0.000001033 59 17 0.002047119 0.001533318 -0.000235812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047119 RMS 0.000479386 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 = 0.18746 NET REACTION COORDINATE UP TO THIS POINT = 39.02743 # 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 3.339200 -0.430827 0.729763 2 6 0 1.989668 0.372037 0.633150 3 6 0 1.668555 0.952844 -0.760914 4 6 0 1.733443 -0.143734 -1.831911 5 6 0 3.091603 -0.858675 -1.791491 6 6 0 3.357328 -1.457673 -0.418156 7 1 0 1.233491 -0.405807 0.805200 8 1 0 0.970039 -0.902270 -1.646601 9 1 0 1.542538 0.284335 -2.821928 10 1 0 3.071166 -1.652092 -2.545374 11 1 0 3.903020 -0.188149 -2.090715 12 1 0 2.590027 -2.217948 -0.214780 13 6 0 3.345881 -1.214473 2.052660 14 1 0 2.423209 -1.788143 2.190605 15 1 0 4.176801 -1.924610 2.045736 16 1 0 3.483739 -0.567226 2.922980 17 6 0 4.609269 0.430598 0.703451 18 1 0 4.612035 1.184358 1.496960 19 1 0 5.472388 -0.218423 0.870479 20 1 0 4.776704 0.941070 -0.245419 21 6 0 2.536686 2.133164 -1.209911 22 1 0 2.067136 2.662898 -2.044732 23 1 0 2.756709 2.857658 -0.424785 24 1 0 3.494069 1.768758 -1.580509 25 6 0 1.800332 1.411012 1.726528 26 1 0 1.927211 0.982268 2.721819 27 1 0 2.510838 2.237148 1.641231 28 6 0 0.331958 1.979312 1.682394 29 1 0 -0.349867 1.166228 1.938724 30 1 0 0.231998 2.791403 2.404590 31 6 0 0.010402 1.470852 -0.746363 32 1 0 -0.114381 1.954457 -1.719120 33 6 0 0.152170 2.438662 0.303468 34 6 0 0.318721 3.874747 0.021720 35 1 0 1.063202 4.342264 0.665831 36 1 0 0.496666 4.102530 -1.026691 37 1 0 -0.648807 4.334563 0.298763 38 6 0 -1.003454 0.321135 -0.590983 39 1 0 -0.775637 -0.301303 0.278160 40 7 0 6.464933 -3.260788 -0.158281 41 1 0 6.202955 -4.193307 0.143252 42 1 0 6.818640 -3.349197 -1.105234 43 1 0 7.250695 -2.977555 0.418735 44 1 0 4.321832 -1.978599 -0.404002 45 1 0 -0.889816 -0.317408 -1.466969 46 6 0 -2.480397 0.768579 -0.512007 47 1 0 -2.658550 1.312305 0.422789 48 1 0 -2.687869 1.468179 -1.332776 49 6 0 -3.442294 -0.404098 -0.609674 50 6 0 -3.528806 -1.065834 -1.958232 51 1 0 -2.630896 -1.648999 -2.191442 52 1 0 -4.383339 -1.736070 -2.043097 53 1 0 -3.631511 -0.310004 -2.743700 54 6 0 -4.162411 -0.780169 0.461374 55 1 0 -4.069705 -0.202489 1.379394 56 6 0 -5.087031 -1.947851 0.547975 57 1 0 -4.869414 -2.539444 1.438241 58 1 0 -5.033485 -2.600632 -0.320221 59 17 0 -6.820414 -1.456254 0.713130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695888 0.1005424 0.0914171 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2072.5801136386 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000240 -0.000037 -0.000034 Rot= 1.000000 0.000005 0.000001 -0.000025 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98173539 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 0.15577033D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471848 -0.000101410 -0.000123473 2 6 -0.000614600 -0.000506925 0.000097694 3 6 -0.000569706 -0.000617430 -0.000499227 4 6 -0.000462127 -0.000720840 -0.000155776 5 6 0.000130464 -0.000114669 -0.000183604 6 6 -0.000168400 0.000185160 -0.000070869 7 1 0.000048899 0.000072225 -0.000032884 8 1 0.000011198 -0.000031072 0.000021552 9 1 0.000006024 -0.000027693 0.000040538 10 1 -0.000009851 0.000032073 0.000007826 11 1 0.000000651 -0.000000436 -0.000014365 12 1 0.000011414 -0.000006804 -0.000004782 13 6 -0.000165322 -0.000127044 -0.000235826 14 1 0.000102757 0.000050233 -0.000006222 15 1 -0.000020410 0.000005694 -0.000032831 16 1 -0.000014917 0.000015616 0.000129909 17 6 -0.000677907 0.000863619 0.000040913 18 1 -0.000057456 -0.000149087 -0.000202930 19 1 0.000059651 -0.000033460 -0.000024433 20 1 -0.000031492 -0.000035130 0.000163548 21 6 -0.000695020 -0.000404662 -0.000939853 22 1 0.000223710 -0.000384229 0.000474964 23 1 -0.000061484 -0.000040913 -0.000082643 24 1 -0.000600134 0.000325137 0.000222031 25 6 -0.000513655 -0.000208895 -0.000264887 26 1 -0.000006961 -0.000023133 0.000033049 27 1 0.000080955 0.000060589 -0.000002689 28 6 -0.000295038 -0.000119760 0.000274929 29 1 -0.000053297 -0.000010916 0.000000843 30 1 -0.000041498 -0.000010918 0.000006674 31 6 0.000553517 -0.000740792 -0.000133820 32 1 0.000075907 -0.000098072 -0.000009521 33 6 -0.000448060 0.000066793 0.000884661 34 6 -0.005673730 -0.001005075 -0.000445566 35 1 0.001197295 0.001266327 0.001638892 36 1 0.000082712 0.000212478 -0.000633454 37 1 0.001710202 -0.000865349 -0.000486211 38 6 0.000810882 -0.000417073 0.000897431 39 1 0.000006583 0.000048743 -0.000122690 40 7 0.000800099 0.000238400 0.000214467 41 1 0.000110076 0.000185119 -0.000071532 42 1 -0.000185091 -0.000017355 0.000344491 43 1 -0.000659750 -0.000311708 -0.000417786 44 1 0.000232535 -0.000108967 -0.000073278 45 1 -0.000043272 -0.000258002 -0.000222942 46 6 0.001074801 0.000137914 0.000355268 47 1 0.000031678 -0.000017118 -0.000012256 48 1 0.000019197 -0.000027930 0.000022847 49 6 0.000797464 0.000541064 0.000079766 50 6 0.000668769 0.000521142 -0.000005402 51 1 -0.000037741 -0.000036503 -0.000002219 52 1 0.000182341 0.000117138 0.000003419 53 1 0.000088793 0.000066196 -0.000047893 54 6 0.000702645 0.000478314 0.000041487 55 1 0.000020101 0.000009366 0.000003869 56 6 0.000657974 0.000547068 -0.000202983 57 1 0.000004097 -0.000003957 -0.000000435 58 1 0.000006317 0.000001333 -0.000008724 59 17 0.002069059 0.001535586 -0.000227060 ------------------------------------------------------------------- Cartesian Forces: Max 0.005673730 RMS 0.000616688 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 = 0.18662 NET REACTION COORDINATE UP TO THIS POINT = 39.21405 # 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 3.337357 -0.431055 0.729276 2 6 0 1.987598 0.369804 0.632548 3 6 0 1.665355 0.949283 -0.762194 4 6 0 1.732073 -0.147874 -1.832544 5 6 0 3.091892 -0.859399 -1.792443 6 6 0 3.357610 -1.457595 -0.418756 7 1 0 1.232669 -0.408506 0.805857 8 1 0 0.970788 -0.908265 -1.646247 9 1 0 1.539207 0.279380 -2.822585 10 1 0 3.073752 -1.652903 -2.546188 11 1 0 3.901894 -0.186993 -2.091258 12 1 0 2.591547 -2.219251 -0.215954 13 6 0 3.345228 -1.214933 2.051893 14 1 0 2.424345 -1.791086 2.188776 15 1 0 4.177938 -1.922784 2.045480 16 1 0 3.480452 -0.568149 2.923439 17 6 0 4.605849 0.433241 0.703540 18 1 0 4.606664 1.186346 1.497017 19 1 0 5.470403 -0.213202 0.870408 20 1 0 4.771978 0.945150 -0.244515 21 6 0 2.531654 2.130743 -1.211771 22 1 0 2.059417 2.657135 -2.044612 23 1 0 2.748511 2.856792 -0.427207 24 1 0 3.488194 1.772355 -1.582545 25 6 0 1.798466 1.409645 1.725255 26 1 0 1.924880 0.981101 2.721095 27 1 0 2.509473 2.235749 1.639601 28 6 0 0.329754 1.978657 1.683743 29 1 0 -0.351444 1.164893 1.940327 30 1 0 0.230521 2.790164 2.406642 31 6 0 0.014405 1.466962 -0.745189 32 1 0 -0.114319 1.951165 -1.716990 33 6 0 0.148499 2.437399 0.305979 34 6 0 0.304316 3.872836 0.021741 35 1 0 1.042470 4.352286 0.676910 36 1 0 0.489852 4.102182 -1.027209 37 1 0 -0.662221 4.325582 0.294005 38 6 0 -0.999589 0.318400 -0.588475 39 1 0 -0.771367 -0.303718 0.279934 40 7 0 6.465450 -3.260389 -0.158154 41 1 0 6.202413 -4.192261 0.143144 42 1 0 6.817599 -3.349104 -1.105482 43 1 0 7.250086 -2.979304 0.418024 44 1 0 4.323722 -1.977253 -0.404963 45 1 0 -0.887833 -0.321339 -1.464686 46 6 0 -2.474605 0.769226 -0.509985 47 1 0 -2.652466 1.312958 0.424850 48 1 0 -2.679662 1.469470 -1.330868 49 6 0 -3.437901 -0.401336 -0.609185 50 6 0 -3.524439 -1.062245 -1.958271 51 1 0 -2.628972 -1.650183 -2.190201 52 1 0 -4.381536 -1.728518 -2.044845 53 1 0 -3.622219 -0.305986 -2.743623 54 6 0 -4.158369 -0.777426 0.461497 55 1 0 -4.065159 -0.200377 1.379909 56 6 0 -5.083289 -1.944770 0.546997 57 1 0 -4.865836 -2.537298 1.436724 58 1 0 -5.029788 -2.596812 -0.321785 59 17 0 -6.816455 -1.452929 0.712655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3698610 0.1006654 0.0915349 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.3299804379 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000216 -0.000035 0.000027 Rot= 1.000000 -0.000011 0.000001 -0.000020 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98196947 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 0.15712567D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086364 0.000023272 -0.000040595 2 6 -0.000551123 -0.000317855 0.000005864 3 6 -0.000636627 -0.000594852 -0.000311211 4 6 -0.000209926 -0.000647807 -0.000168927 5 6 -0.000027018 -0.000052603 -0.000141715 6 6 0.000449065 -0.000117296 -0.000195554 7 1 -0.000116498 -0.000021701 -0.000005245 8 1 -0.000025560 -0.000029000 0.000015750 9 1 0.000001430 -0.000043609 0.000036724 10 1 -0.000000596 -0.000014673 -0.000007335 11 1 -0.000001281 0.000010194 0.000011850 12 1 0.000018876 -0.000018082 0.000006376 13 6 -0.000002907 0.000022375 -0.000009561 14 1 -0.000096065 -0.000072664 0.000007820 15 1 0.000046560 -0.000049445 -0.000040467 16 1 -0.000022436 -0.000049798 -0.000110511 17 6 -0.000930398 0.000730636 -0.000076557 18 1 -0.000063197 0.000033191 0.000064342 19 1 0.000252230 -0.000228421 -0.000012660 20 1 -0.000022738 -0.000024928 -0.000017578 21 6 -0.001622351 -0.000233916 0.000404669 22 1 -0.000267695 0.000363214 -0.000535653 23 1 -0.000058438 0.000007574 0.000000442 24 1 0.000952380 -0.000457570 -0.000282561 25 6 -0.000289764 -0.000220124 -0.000028136 26 1 0.000035693 0.000079975 -0.000180915 27 1 -0.000127833 -0.000091899 0.000012084 28 6 -0.000476087 -0.000200825 0.000462117 29 1 0.000038963 0.000015334 -0.000016383 30 1 -0.000001607 -0.000003039 0.000024232 31 6 0.000677726 -0.000466353 0.000300369 32 1 0.000081133 -0.000024464 -0.000119412 33 6 -0.000418445 -0.000486570 -0.000014326 34 6 0.000539097 0.000889156 0.001004308 35 1 -0.001581556 -0.001024742 -0.001438637 36 1 -0.000277502 -0.000122100 0.000787380 37 1 -0.001254146 0.000266997 -0.000098759 38 6 0.000559677 -0.000552807 0.000116329 39 1 -0.000037286 -0.000171439 0.000263134 40 7 -0.000463645 -0.000090194 -0.000634746 41 1 -0.000075385 -0.000118312 -0.000005663 42 1 -0.000077779 0.000036291 0.000270653 43 1 0.000687810 0.000264121 0.000434545 44 1 -0.000229377 0.000108645 0.000055354 45 1 -0.000014329 0.000069082 0.000119182 46 6 0.000923361 0.000100774 0.000299909 47 1 0.000006397 0.000005478 0.000022197 48 1 0.000003906 -0.000010399 0.000048486 49 6 0.000651088 0.000412285 0.000056253 50 6 0.000883878 0.000383092 0.000091345 51 1 -0.000135583 0.000114105 0.000073611 52 1 -0.000012044 0.000022422 -0.000011301 53 1 0.000085436 0.000160776 -0.000147446 54 6 0.000661152 0.000423283 0.000067278 55 1 -0.000007217 -0.000015333 -0.000013343 56 6 0.000634411 0.000472237 -0.000149238 57 1 0.000001658 0.000001248 -0.000015743 58 1 -0.000001069 0.000014322 -0.000005035 59 17 0.002029946 0.001542739 -0.000227389 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029946 RMS 0.000430537 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 = 0.18586 NET REACTION COORDINATE UP TO THIS POINT = 39.39991 # 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 3.336071 -0.431123 0.728887 2 6 0 1.984685 0.367754 0.631982 3 6 0 1.660933 0.946240 -0.763679 4 6 0 1.730841 -0.151950 -1.833351 5 6 0 3.092065 -0.860122 -1.793328 6 6 0 3.359055 -1.457606 -0.419491 7 1 0 1.229744 -0.410904 0.806315 8 1 0 0.971400 -0.914199 -1.646275 9 1 0 1.536329 0.273749 -2.823500 10 1 0 3.076166 -1.653909 -2.546940 11 1 0 3.900596 -0.185882 -2.092055 12 1 0 2.594321 -2.220730 -0.216929 13 6 0 3.345107 -1.215729 2.051148 14 1 0 2.425875 -1.795672 2.186232 15 1 0 4.181033 -1.920723 2.045291 16 1 0 3.476422 -0.568702 2.923119 17 6 0 4.602114 0.436370 0.703491 18 1 0 4.601571 1.187536 1.498469 19 1 0 5.469155 -0.210851 0.866291 20 1 0 4.765530 0.949504 -0.244172 21 6 0 2.526387 2.128652 -1.213761 22 1 0 2.055760 2.653125 -2.051666 23 1 0 2.737968 2.857447 -0.429936 24 1 0 3.488812 1.769765 -1.579499 25 6 0 1.796436 1.408388 1.724222 26 1 0 1.925076 0.981388 2.719692 27 1 0 2.506370 2.234682 1.636843 28 6 0 0.327027 1.977771 1.685503 29 1 0 -0.352746 1.162982 1.941617 30 1 0 0.228334 2.788491 2.409036 31 6 0 0.019134 1.462924 -0.744345 32 1 0 -0.111034 1.946202 -1.717142 33 6 0 0.146148 2.435530 0.307061 34 6 0 0.291923 3.872880 0.023702 35 1 0 1.019887 4.356659 0.676947 36 1 0 0.476626 4.101230 -1.023236 37 1 0 -0.686850 4.315556 0.288416 38 6 0 -0.996644 0.315354 -0.585776 39 1 0 -0.771252 -0.306394 0.284963 40 7 0 6.465501 -3.260592 -0.157773 41 1 0 6.203633 -4.192816 0.143886 42 1 0 6.816359 -3.348177 -1.104296 43 1 0 7.252896 -2.978646 0.417111 44 1 0 4.325208 -1.975611 -0.404269 45 1 0 -0.885777 -0.326448 -1.460646 46 6 0 -2.469715 0.770011 -0.508122 47 1 0 -2.647070 1.313397 0.427111 48 1 0 -2.672824 1.471171 -1.328436 49 6 0 -3.434317 -0.398641 -0.608714 50 6 0 -3.519882 -1.058542 -1.958273 51 1 0 -2.626780 -1.650473 -2.185941 52 1 0 -4.380186 -1.719740 -2.048963 53 1 0 -3.607951 -0.300168 -2.744566 54 6 0 -4.154454 -0.774984 0.461819 55 1 0 -4.061156 -0.198730 1.380597 56 6 0 -5.079508 -1.941996 0.546012 57 1 0 -4.862231 -2.535899 1.434855 58 1 0 -5.026254 -2.592761 -0.323771 59 17 0 -6.812334 -1.449569 0.712214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3700831 0.1007853 0.0916477 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2073.9619950720 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000243 -0.000102 -0.000030 Rot= 1.000000 0.000005 0.000004 -0.000025 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98217143 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 0.15715947D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505697 -0.000018367 -0.000103032 2 6 -0.000232804 -0.000563280 -0.000062152 3 6 -0.000276550 -0.000600435 -0.000121553 4 6 -0.000168862 -0.000751146 0.000052670 5 6 0.000095286 -0.000130471 -0.000143683 6 6 -0.000096080 0.000126936 -0.000036590 7 1 0.000175741 0.000135694 -0.000025472 8 1 0.000015688 0.000023383 0.000015239 9 1 -0.000020696 0.000056393 -0.000093847 10 1 0.000000048 0.000022847 0.000020794 11 1 -0.000006486 -0.000004537 -0.000010166 12 1 0.000005931 0.000012450 0.000010898 13 6 0.000092307 -0.000259296 -0.000082628 14 1 0.000128532 0.000062455 -0.000010131 15 1 -0.000267636 0.000200332 0.000007343 16 1 0.000010208 -0.000097784 -0.000082836 17 6 -0.000050625 -0.000388869 -0.000108829 18 1 0.000141792 0.000080699 0.000137073 19 1 -0.000591797 0.000633570 0.000028610 20 1 0.000016827 0.000116521 -0.000006081 21 6 0.000134022 -0.000504444 -0.001137369 22 1 0.000355116 -0.000402092 0.000554857 23 1 -0.000010583 -0.000024454 -0.000125473 24 1 -0.001281530 0.000586275 0.000410421 25 6 -0.000459587 -0.000145171 -0.000487228 26 1 -0.000019153 -0.000128347 0.000241356 27 1 0.000074332 0.000095230 -0.000042676 28 6 -0.000207212 -0.000301800 -0.000231766 29 1 -0.000077407 -0.000082287 0.000044996 30 1 -0.000042482 0.000100720 0.000005733 31 6 0.000229132 -0.000648196 -0.000127520 32 1 -0.000125791 -0.000063159 0.000297877 33 6 -0.000622149 0.000264971 0.000733503 34 6 -0.004780389 -0.000911062 0.000194010 35 1 0.000659923 0.000792617 0.001030995 36 1 0.000195156 0.000249466 -0.000769628 37 1 0.001468310 -0.000767938 -0.000405373 38 6 0.000537337 -0.000690572 0.000569261 39 1 0.000011453 0.000272577 -0.000333296 40 7 0.000370012 0.000447818 0.001189433 41 1 0.000019063 -0.000007773 -0.000027145 42 1 0.000192630 -0.000149474 -0.000885290 43 1 -0.000501719 -0.000194938 -0.000210227 44 1 0.000197675 -0.000053835 -0.000047384 45 1 0.000009832 0.000161918 0.000152836 46 6 0.000793806 0.000081713 0.000335054 47 1 0.000002033 -0.000004693 0.000002083 48 1 -0.000018834 0.000074575 -0.000071594 49 6 0.000566183 0.000477651 0.000050332 50 6 0.000840439 0.001297181 -0.000375832 51 1 0.000158196 -0.000244152 -0.000046005 52 1 -0.000148918 -0.000005960 -0.000064370 53 1 -0.000042121 -0.000470975 0.000453081 54 6 0.000512502 0.000300537 0.000082941 55 1 0.000017838 0.000022914 0.000034109 56 6 0.000562212 0.000379256 -0.000169615 57 1 -0.000003404 -0.000005427 -0.000009019 58 1 0.000001669 0.000006930 0.000003244 59 17 0.001967282 0.001537307 -0.000204941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004780389 RMS 0.000557416 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 = 0.18668 NET REACTION COORDINATE UP TO THIS POINT = 39.58659 # 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 3.334407 -0.431479 0.728263 2 6 0 1.983454 0.365296 0.631416 3 6 0 1.659346 0.942512 -0.764569 4 6 0 1.729967 -0.155932 -1.833719 5 6 0 3.092339 -0.861009 -1.794293 6 6 0 3.359496 -1.457672 -0.420202 7 1 0 1.229819 -0.413595 0.806891 8 1 0 0.971890 -0.919198 -1.645637 9 1 0 1.533257 0.269524 -2.823981 10 1 0 3.078529 -1.654814 -2.547747 11 1 0 3.899286 -0.184790 -2.092681 12 1 0 2.595931 -2.222003 -0.218002 13 6 0 3.344539 -1.216426 2.050151 14 1 0 2.426675 -1.798440 2.183972 15 1 0 4.181377 -1.918873 2.045674 16 1 0 3.473015 -0.569238 2.921861 17 6 0 4.598858 0.438096 0.703305 18 1 0 4.598288 1.189061 1.500005 19 1 0 5.466453 -0.203150 0.868335 20 1 0 4.761643 0.954467 -0.243179 21 6 0 2.522299 2.126280 -1.215523 22 1 0 2.049127 2.648309 -2.051146 23 1 0 2.731809 2.856674 -0.432848 24 1 0 3.482125 1.773242 -1.582402 25 6 0 1.794684 1.406986 1.722382 26 1 0 1.923330 0.980758 2.718860 27 1 0 2.504043 2.233721 1.633769 28 6 0 0.325015 1.976214 1.685810 29 1 0 -0.354107 1.160861 1.943550 30 1 0 0.227290 2.787657 2.409517 31 6 0 0.020523 1.459750 -0.742682 32 1 0 -0.115013 1.944294 -1.713336 33 6 0 0.141450 2.434235 0.309404 34 6 0 0.276836 3.870712 0.024395 35 1 0 0.997870 4.363387 0.685409 36 1 0 0.468979 4.100872 -1.023289 37 1 0 -0.702116 4.305837 0.283757 38 6 0 -0.993680 0.312783 -0.583465 39 1 0 -0.767571 -0.307924 0.286609 40 7 0 6.466335 -3.259819 -0.156928 41 1 0 6.202896 -4.191237 0.145959 42 1 0 6.813702 -3.349960 -1.107162 43 1 0 7.254941 -2.979109 0.415412 44 1 0 4.326952 -1.973670 -0.404564 45 1 0 -0.882552 -0.327716 -1.458056 46 6 0 -2.464777 0.770810 -0.506320 47 1 0 -2.641517 1.314223 0.429079 48 1 0 -2.665454 1.473073 -1.326759 49 6 0 -3.430347 -0.395839 -0.608215 50 6 0 -3.514825 -1.054740 -1.958334 51 1 0 -2.624874 -1.653913 -2.183975 52 1 0 -4.379978 -1.710619 -2.051198 53 1 0 -3.598821 -0.297839 -2.743630 54 6 0 -4.150555 -0.772586 0.462055 55 1 0 -4.057011 -0.196821 1.381207 56 6 0 -5.075674 -1.939340 0.545100 57 1 0 -4.858675 -2.534316 1.433313 58 1 0 -5.022567 -2.589150 -0.325402 59 17 0 -6.807951 -1.445697 0.711781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3704164 0.1009075 0.0917645 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2074.7413540957 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000249 -0.000011 0.000021 Rot= 1.000000 -0.000008 -0.000000 -0.000024 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98236555 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 0.16031614D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070069 -0.000122308 -0.000048425 2 6 -0.000399637 -0.000132742 -0.000176798 3 6 -0.000741116 -0.000288908 -0.000165111 4 6 -0.000245720 -0.000412332 -0.000174030 5 6 0.000072562 -0.000131607 -0.000107699 6 6 0.000210407 0.000021170 -0.000089794 7 1 -0.000105559 -0.000064268 -0.000019010 8 1 0.000006134 -0.000047502 0.000016432 9 1 0.000049979 -0.000066698 0.000097228 10 1 0.000009265 -0.000036672 -0.000023756 11 1 0.000032762 -0.000007618 0.000007172 12 1 0.000019399 -0.000030589 0.000007567 13 6 -0.000300579 -0.000004282 -0.000197040 14 1 0.000007847 -0.000010033 0.000027373 15 1 0.000216772 -0.000178095 -0.000062926 16 1 0.000036407 0.000066483 0.000171138 17 6 -0.000962448 0.001590935 0.000312638 18 1 -0.000206957 -0.000266230 -0.000356073 19 1 0.000706892 -0.000724685 -0.000066306 20 1 -0.000036574 -0.000173649 0.000147515 21 6 -0.001502243 -0.000050750 0.000252466 22 1 -0.000208807 0.000209479 -0.000378024 23 1 -0.000005455 0.000022615 0.000097495 24 1 0.001014668 -0.000433179 -0.000305363 25 6 -0.000270020 -0.000233718 0.000005991 26 1 0.000026295 0.000063132 -0.000127605 27 1 0.000046055 0.000026187 0.000011129 28 6 -0.000490550 -0.000022853 0.000726644 29 1 0.000073503 0.000080259 -0.000060480 30 1 0.000010173 -0.000280278 -0.000083304 31 6 0.000683258 -0.000281218 0.000372953 32 1 0.000080176 0.000034132 -0.000249152 33 6 -0.000464409 -0.000739955 -0.000263070 34 6 -0.000305764 0.000436399 0.000170127 35 1 -0.000792214 -0.000450696 -0.000651676 36 1 -0.000266224 -0.000147656 0.000761630 37 1 -0.000923181 0.000207800 -0.000093138 38 6 0.000284084 -0.000093153 0.000526690 39 1 -0.000041362 -0.000135435 0.000151231 40 7 0.000263659 -0.000051728 -0.001238196 41 1 0.000032052 0.000017455 0.000018944 42 1 -0.000365887 0.000141298 0.001264819 43 1 0.000150690 -0.000015201 0.000017033 44 1 0.000042577 -0.000057280 -0.000005501 45 1 -0.000076557 -0.000301608 -0.000293953 46 6 0.000615170 0.000170787 0.000239921 47 1 -0.000009563 -0.000006438 0.000002505 48 1 -0.000015118 -0.000064049 0.000083468 49 6 0.000485187 0.000369898 0.000047616 50 6 0.000439870 -0.000388955 0.000331899 51 1 -0.000301167 0.000233578 0.000081625 52 1 0.000281037 0.000150759 0.000040421 53 1 0.000141410 0.000483055 -0.000454932 54 6 0.000547000 0.000291360 0.000053617 55 1 -0.000008545 -0.000012040 -0.000010917 56 6 0.000525178 0.000338431 -0.000126255 57 1 -0.000009757 -0.000002621 -0.000012057 58 1 -0.000010138 0.000005532 -0.000008275 59 17 0.001885008 0.001506281 -0.000196419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885008 RMS 0.000402603 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 = 0.18530 NET REACTION COORDINATE UP TO THIS POINT = 39.77189 # 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 3.333711 -0.431786 0.728072 2 6 0 1.980971 0.363640 0.630884 3 6 0 1.655079 0.940171 -0.765960 4 6 0 1.728788 -0.159509 -1.834221 5 6 0 3.092749 -0.861895 -1.794983 6 6 0 3.361202 -1.457691 -0.420645 7 1 0 1.227877 -0.415967 0.806963 8 1 0 0.972765 -0.924853 -1.645271 9 1 0 1.530767 0.264331 -2.824593 10 1 0 3.080491 -1.656031 -2.548316 11 1 0 3.898460 -0.184222 -2.093631 12 1 0 2.599245 -2.223769 -0.218641 13 6 0 3.344379 -1.217413 2.049477 14 1 0 2.428345 -1.802567 2.181768 15 1 0 4.184229 -1.917931 2.044604 16 1 0 3.470096 -0.570873 2.923219 17 6 0 4.596133 0.441404 0.704284 18 1 0 4.592033 1.190232 1.500422 19 1 0 5.466466 -0.202647 0.864462 20 1 0 4.756250 0.957596 -0.241946 21 6 0 2.517197 2.124771 -1.217530 22 1 0 2.044879 2.644282 -2.056886 23 1 0 2.721784 2.857435 -0.435239 24 1 0 3.482027 1.772180 -1.580241 25 6 0 1.792865 1.405651 1.721877 26 1 0 1.922211 0.979484 2.718163 27 1 0 2.502605 2.232432 1.632972 28 6 0 0.322402 1.974865 1.687514 29 1 0 -0.354924 1.157999 1.943685 30 1 0 0.223932 2.783669 2.412362 31 6 0 0.025023 1.455777 -0.742705 32 1 0 -0.112017 1.939683 -1.714107 33 6 0 0.139033 2.431652 0.310032 34 6 0 0.263257 3.869812 0.025467 35 1 0 0.973729 4.369920 0.689073 36 1 0 0.456529 4.099522 -1.020155 37 1 0 -0.726984 4.294094 0.276580 38 6 0 -0.991426 0.310183 -0.581238 39 1 0 -0.766433 -0.310405 0.289480 40 7 0 6.466471 -3.259873 -0.157145 41 1 0 6.203502 -4.191557 0.145692 42 1 0 6.814163 -3.348353 -1.104100 43 1 0 7.254741 -2.979791 0.415436 44 1 0 4.329910 -1.972484 -0.405325 45 1 0 -0.883494 -0.333878 -1.455487 46 6 0 -2.460558 0.771849 -0.504247 47 1 0 -2.636826 1.314747 0.431554 48 1 0 -2.659316 1.474832 -1.324189 49 6 0 -3.427141 -0.393164 -0.607735 50 6 0 -3.511254 -1.051691 -1.958166 51 1 0 -2.624185 -1.655062 -2.179843 52 1 0 -4.378674 -1.702326 -2.054660 53 1 0 -3.584533 -0.292365 -2.745042 54 6 0 -4.146591 -0.770499 0.462517 55 1 0 -4.052480 -0.195570 1.382134 56 6 0 -5.071897 -1.936860 0.544192 57 1 0 -4.855260 -2.533198 1.431561 58 1 0 -5.019136 -2.585398 -0.327297 59 17 0 -6.803437 -1.441694 0.711294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3706537 0.1010214 0.0918750 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2075.2985503627 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46708037/Gau-2711026.chk" B after Tr= -0.000261 -0.000170 -0.000016 Rot= 1.000000 -0.000003 0.000005 -0.000024 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.98253286 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 0.16088234D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326072 0.000211529 -0.000053116 2 6 0.000071699 -0.000400062 -0.000274088 3 6 -0.000162089 -0.000584499 0.000031152 4 6 0.000017370 -0.000652664 0.000045051 5 6 -0.000029107 -0.000043350 -0.000104511 6 6 0.000409832 -0.000137062 -0.000151174 7 1 0.000047574 0.000059275 0.000000372 8 1 0.000013928 0.000070313 0.000006422 9 1 -0.000009820 0.000027857 -0.000079415 10 1 0.000016596 0.000020244 0.000050246 11 1 0.000000046 -0.000018091 0.000006584 12 1 0.000029467 0.000010550 0.000016837 13 6 0.000366983 -0.000162256 0.000195114 14 1 -0.000020163 -0.000018325 0.000011772 15 1 -0.000324604 0.000248988 0.000030053 16 1 0.000008984 -0.000235621 -0.000345532 17 6 0.000081596 -0.001116792 -0.000360696 18 1 0.000235356 0.000346974 0.000518724 19 1 -0.000756664 0.000809063 0.000068968 20 1 0.000051352 0.000180130 -0.000173932 21 6 0.000014622 -0.000384157 -0.000659992 22 1 0.000195584 -0.000180972 0.000249311 23 1 0.000020973 0.000000145 -0.000068840 24 1 -0.000769842 0.000342710 0.000254211 25 6 -0.000197200 -0.000151249 -0.000155902 26 1 0.000012771 0.000026626 -0.000037457 27 1 -0.000155025 -0.000081466 -0.000011342 28 6 -0.000162585 -0.000627773 -0.000555032 29 1 -0.000066223 -0.000123501 0.000039657 30 1 -0.000051605 0.000390557 0.000164869 31 6 0.000092312 -0.000576468 0.000062367 32 1 -0.000097387 0.000018333 0.000135912 33 6 -0.000678784 0.000323558 0.000634825 34 6 -0.003381380 -0.000299340 0.000774872 35 1 -0.000168051 0.000133555 0.000111225 36 1 0.000163564 0.000202329 -0.000476511 37 1 0.001229557 -0.000624755 -0.000360061 38 6 0.000333271 -0.000680402 -0.000236077 39 1 -0.000019878 0.000038952 0.000068451 40 7 -0.000572731 0.000011555 0.001225113 41 1 -0.000004764 0.000113137 -0.000105547 42 1 0.000394122 -0.000183158 -0.001358972 43 1 0.000278922 0.000151582 0.000300566 44 1 -0.000235471 0.000140235 0.000053559 45 1 0.000053298 0.000462555 0.000409128 46 6 0.000536929 0.000083930 0.000253396 47 1 -0.000039599 0.000004176 0.000012748 48 1 -0.000056060 0.000065076 -0.000040665 49 6 0.000378990 0.000334587 0.000022977 50 6 0.000885627 0.001282518 -0.000373902 51 1 0.000127425 -0.000178561 -0.000004344 52 1 -0.000332484 -0.000082918 -0.000081952 53 1 -0.000074120 -0.000501579 0.000466896 54 6 0.000441828 0.000217009 0.000144885 55 1 -0.000025733 -0.000027188 -0.000011153 56 6 0.000477691 0.000285801 -0.000113152 57 1 -0.000017518 -0.000017191 -0.000004537 58 1 -0.000012280 -0.000004706 0.000000408 59 17 0.001758972 0.001480256 -0.000168773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003381380 RMS 0.000465947 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 = 0.18668 NET REACTION COORDINATE UP TO THIS POINT = 39.95857 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1298.948557 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03398 -39.95857 2 -0.03381 -39.77189 3 -0.03361 -39.58659 4 -0.03341 -39.39991 5 -0.03318 -39.21405 6 -0.03293 -39.02743 7 -0.03265 -38.83997 8 -0.03235 -38.65088 9 -0.03202 -38.46086 10 -0.03165 -38.27093 11 -0.03125 -38.08132 12 -0.03084 -37.89207 13 -0.03043 -37.70173 14 -0.03002 -37.51121 15 -0.02961 -37.32054 16 -0.02921 -37.13045 17 -0.02884 -36.94074 18 -0.02850 -36.75125 19 -0.02817 -36.56297 20 -0.02789 -36.37483 21 -0.02762 -36.18902 22 -0.02739 -36.00259 23 -0.02718 -35.81564 24 -0.02698 -35.62926 25 -0.02681 -35.44230 26 -0.02665 -35.25817 27 -0.02651 -35.07543 28 -0.02638 -34.89446 29 -0.02628 -34.71266 30 -0.02618 -34.52830 31 -0.02608 -34.34271 32 -0.02598 -34.15805 33 -0.02589 -33.97353 34 -0.02580 -33.79201 35 -0.02571 -33.61284 36 -0.02562 -33.43755 37 -0.02559 -33.25513 38 -0.02551 -33.07810 39 -0.02539 -32.90847 40 -0.02540 -32.73399 41 -0.02537 -32.55671 42 -0.02527 -32.38774 43 -0.02520 -32.22104 44 -0.02519 -32.05197 45 -0.02521 -31.87765 46 -0.02518 -31.69862 47 -0.02512 -31.51894 48 -0.02506 -31.33756 49 -0.02499 -31.15785 50 -0.02495 -30.97627 51 -0.02489 -30.79294 52 -0.02482 -30.60962 53 -0.02476 -30.42449 54 -0.02467 -30.24985 55 -0.02463 -30.06877 56 -0.02457 -29.88702 57 -0.02450 -29.71100 58 -0.02445 -29.52916 59 -0.02439 -29.34872 60 -0.02433 -29.16880 61 -0.02427 -28.98716 62 -0.02421 -28.80825 63 -0.02412 -28.63807 64 -0.02407 -28.46837 65 -0.02402 -28.29875 66 -0.02401 -28.12239 67 -0.02397 -27.94069 68 -0.02391 -27.75673 69 -0.02384 -27.57420 70 -0.02377 -27.39740 71 -0.02370 -27.22166 72 -0.02365 -27.04281 73 -0.02360 -26.85978 74 -0.02353 -26.67409 75 -0.02346 -26.48752 76 -0.02339 -26.30298 77 -0.02332 -26.11767 78 -0.02325 -25.93255 79 -0.02318 -25.74511 80 -0.02311 -25.55908 81 -0.02304 -25.37370 82 -0.02296 -25.18962 83 -0.02290 -25.00365 84 -0.02283 -24.81601 85 -0.02276 -24.62789 86 -0.02268 -24.44053 87 -0.02261 -24.25406 88 -0.02254 -24.06766 89 -0.02247 -23.88110 90 -0.02240 -23.69430 91 -0.02232 -23.50849 92 -0.02225 -23.32153 93 -0.02218 -23.13521 94 -0.02211 -22.94751 95 -0.02203 -22.76172 96 -0.02196 -22.57536 97 -0.02189 -22.38988 98 -0.02182 -22.20363 99 -0.02175 -22.01805 100 -0.02168 -21.83273 101 -0.02160 -21.64805 102 -0.02153 -21.46377 103 -0.02146 -21.27939 104 -0.02139 -21.09282 105 -0.02132 -20.90637 106 -0.02125 -20.72077 107 -0.02117 -20.53438 108 -0.02110 -20.34680 109 -0.02102 -20.15969 110 -0.02094 -19.97770 111 -0.02087 -19.79646 112 -0.02080 -19.61263 113 -0.02073 -19.42782 114 -0.02065 -19.24107 115 -0.02057 -19.05517 116 -0.02049 -18.87107 117 -0.02041 -18.68542 118 -0.02033 -18.49907 119 -0.02025 -18.31126 120 -0.02017 -18.12475 121 -0.02008 -17.94196 122 -0.01999 -17.76052 123 -0.01993 -17.57423 124 -0.01984 -17.38951 125 -0.01975 -17.20897 126 -0.01967 -17.02986 127 -0.01959 -16.85206 128 -0.01951 -16.67259 129 -0.01944 -16.48768 130 -0.01934 -16.30353 131 -0.01924 -16.12120 132 -0.01914 -15.93996 133 -0.01905 -15.75635 134 -0.01894 -15.57405 135 -0.01882 -15.39186 136 -0.01870 -15.20854 137 -0.01855 -15.02410 138 -0.01839 -14.83715 139 -0.01820 -14.64795 140 -0.01797 -14.46072 141 -0.01771 -14.27312 142 -0.01742 -14.08600 143 -0.01711 -13.89593 144 -0.01673 -13.70555 145 -0.01631 -13.51532 146 -0.01585 -13.32521 147 -0.01535 -13.13481 148 -0.01482 -12.94359 149 -0.01426 -12.75236 150 -0.01369 -12.56112 151 -0.01312 -12.37016 152 -0.01256 -12.17906 153 -0.01202 -11.98787 154 -0.01150 -11.79643 155 -0.01101 -11.60497 156 -0.01054 -11.41353 157 -0.01011 -11.22225 158 -0.00970 -11.03121 159 -0.00933 -10.84038 160 -0.00898 -10.64969 161 -0.00866 -10.45901 162 -0.00836 -10.26823 163 -0.00807 -10.07730 164 -0.00781 -9.88629 165 -0.00756 -9.69513 166 -0.00733 -9.50404 167 -0.00710 -9.31287 168 -0.00689 -9.12199 169 -0.00669 -8.93121 170 -0.00649 -8.74117 171 -0.00630 -8.55146 172 -0.00611 -8.36319 173 -0.00592 -8.17676 174 -0.00574 -7.99125 175 -0.00557 -7.80337 176 -0.00540 -7.61458 177 -0.00523 -7.42590 178 -0.00506 -7.23847 179 -0.00490 -7.04945 180 -0.00473 -6.86155 181 -0.00457 -6.67379 182 -0.00441 -6.48905 183 -0.00417 -6.31743 184 -0.00414 -6.13420 185 -0.00399 -5.95388 186 -0.00380 -5.78185 187 -0.00362 -5.61356 188 -0.00353 -5.44306 189 -0.00343 -5.27117 190 -0.00338 -5.08901 191 -0.00321 -4.90442 192 -0.00300 -4.72591 193 -0.00285 -4.54789 194 -0.00269 -4.37052 195 -0.00256 -4.18741 196 -0.00241 -3.99964 197 -0.00223 -3.81322 198 -0.00207 -3.62708 199 -0.00188 -3.44806 200 -0.00180 -3.25762 201 -0.00165 -3.06696 202 -0.00151 -2.87537 203 -0.00137 -2.68395 204 -0.00124 -2.49243 205 -0.00111 -2.30089 206 -0.00099 -2.10930 207 -0.00087 -1.91767 208 -0.00076 -1.72599 209 -0.00065 -1.53426 210 -0.00054 -1.34249 211 -0.00044 -1.15070 212 -0.00033 -0.95890 213 -0.00023 -0.76710 214 -0.00013 -0.57533 215 -0.00002 -0.38350 216 0.00009 -0.19190 217 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 216 Total number of gradient calculations: 217 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 3.333711 -0.431786 0.728072 2 6 0 1.980971 0.363640 0.630884 3 6 0 1.655079 0.940171 -0.765960 4 6 0 1.728788 -0.159509 -1.834221 5 6 0 3.092749 -0.861895 -1.794983 6 6 0 3.361202 -1.457691 -0.420645 7 1 0 1.227877 -0.415967 0.806963 8 1 0 0.972765 -0.924853 -1.645271 9 1 0 1.530767 0.264331 -2.824593 10 1 0 3.080491 -1.656031 -2.548316 11 1 0 3.898460 -0.184222 -2.093631 12 1 0 2.599245 -2.223769 -0.218641 13 6 0 3.344379 -1.217413 2.049477 14 1 0 2.428345 -1.802567 2.181768 15 1 0 4.184229 -1.917931 2.044604 16 1 0 3.470096 -0.570873 2.923219 17 6 0 4.596133 0.441404 0.704284 18 1 0 4.592033 1.190232 1.500422 19 1 0 5.466466 -0.202647 0.864462 20 1 0 4.756250 0.957596 -0.241946 21 6 0 2.517197 2.124771 -1.217530 22 1 0 2.044879 2.644282 -2.056886 23 1 0 2.721784 2.857435 -0.435239 24 1 0 3.482027 1.772180 -1.580241 25 6 0 1.792865 1.405651 1.721877 26 1 0 1.922211 0.979484 2.718163 27 1 0 2.502605 2.232432 1.632972 28 6 0 0.322402 1.974865 1.687514 29 1 0 -0.354924 1.157999 1.943685 30 1 0 0.223932 2.783669 2.412362 31 6 0 0.025023 1.455777 -0.742705 32 1 0 -0.112017 1.939683 -1.714107 33 6 0 0.139033 2.431652 0.310032 34 6 0 0.263257 3.869812 0.025467 35 1 0 0.973729 4.369920 0.689073 36 1 0 0.456529 4.099522 -1.020155 37 1 0 -0.726984 4.294094 0.276580 38 6 0 -0.991426 0.310183 -0.581238 39 1 0 -0.766433 -0.310405 0.289480 40 7 0 6.466471 -3.259873 -0.157145 41 1 0 6.203502 -4.191557 0.145692 42 1 0 6.814163 -3.348353 -1.104100 43 1 0 7.254741 -2.979791 0.415436 44 1 0 4.329910 -1.972484 -0.405325 45 1 0 -0.883494 -0.333878 -1.455487 46 6 0 -2.460558 0.771849 -0.504247 47 1 0 -2.636826 1.314747 0.431554 48 1 0 -2.659316 1.474832 -1.324189 49 6 0 -3.427141 -0.393164 -0.607735 50 6 0 -3.511254 -1.051691 -1.958166 51 1 0 -2.624185 -1.655062 -2.179843 52 1 0 -4.378674 -1.702326 -2.054660 53 1 0 -3.584533 -0.292365 -2.745042 54 6 0 -4.146591 -0.770499 0.462517 55 1 0 -4.052480 -0.195570 1.382134 56 6 0 -5.071897 -1.936860 0.544192 57 1 0 -4.855260 -2.533198 1.431561 58 1 0 -5.019136 -2.585398 -0.327297 59 17 0 -6.803437 -1.441694 0.711294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3706537 0.1010214 0.0918750 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.81640 -14.48012 -10.49944 -10.43439 -10.42669 Alpha occ. eigenvalues -- -10.41567 -10.41376 -10.40298 -10.38990 -10.38738 Alpha occ. eigenvalues -- -10.38721 -10.37692 -10.37327 -10.37138 -10.37116 Alpha occ. eigenvalues -- -10.36922 -10.35294 -10.35088 -10.34051 -10.33612 Alpha occ. eigenvalues -- -10.33522 -10.33487 -9.59463 -7.33462 -7.32475 Alpha occ. eigenvalues -- -7.32457 -1.06320 -0.99616 -0.97361 -0.96476 Alpha occ. eigenvalues -- -0.96013 -0.94320 -0.93177 -0.91121 -0.89601 Alpha occ. eigenvalues -- -0.85929 -0.84845 -0.82585 -0.81508 -0.80920 Alpha occ. eigenvalues -- -0.79494 -0.78261 -0.74381 -0.73219 -0.70640 Alpha occ. eigenvalues -- -0.69730 -0.66804 -0.64731 -0.64178 -0.63485 Alpha occ. eigenvalues -- -0.62447 -0.61398 -0.60236 -0.59625 -0.59216 Alpha occ. eigenvalues -- -0.58113 -0.57457 -0.56625 -0.56369 -0.56164 Alpha occ. eigenvalues -- -0.56128 -0.55699 -0.54919 -0.54290 -0.53863 Alpha occ. eigenvalues -- -0.53232 -0.52646 -0.52504 -0.51848 -0.51358 Alpha occ. eigenvalues -- -0.50760 -0.50458 -0.49953 -0.49429 -0.49090 Alpha occ. eigenvalues -- -0.48396 -0.48055 -0.47440 -0.46971 -0.46402 Alpha occ. eigenvalues -- -0.46238 -0.45499 -0.45109 -0.43326 -0.42402 Alpha occ. eigenvalues -- -0.41878 -0.38272 -0.37654 -0.36701 -0.35586 Alpha virt. eigenvalues -- -0.24978 -0.11266 -0.10385 -0.09528 -0.09497 Alpha virt. eigenvalues -- -0.08992 -0.07774 -0.07380 -0.07141 -0.06669 Alpha virt. eigenvalues -- -0.06544 -0.05511 -0.05013 -0.04789 -0.04616 Alpha virt. eigenvalues -- -0.04303 -0.03954 -0.03611 -0.03211 -0.02877 Alpha virt. eigenvalues -- -0.02575 -0.02402 -0.01989 -0.01699 -0.01326 Alpha virt. eigenvalues -- -0.01250 -0.00731 -0.00675 -0.00351 0.00032 Alpha virt. eigenvalues -- 0.00408 0.00554 0.00754 0.01075 0.01297 Alpha virt. eigenvalues -- 0.01656 0.01879 0.02347 0.02487 0.02706 Alpha virt. eigenvalues -- 0.02869 0.03506 0.03809 0.03930 0.04292 Alpha virt. eigenvalues -- 0.04538 0.04774 0.04961 0.05195 0.05575 Alpha virt. eigenvalues -- 0.05854 0.06157 0.06275 0.06506 0.06629 Alpha virt. eigenvalues -- 0.06863 0.07223 0.07268 0.07592 0.07730 Alpha virt. eigenvalues -- 0.07911 0.08298 0.08611 0.08727 0.09361 Alpha virt. eigenvalues -- 0.09543 0.09650 0.09986 0.10041 0.10351 Alpha virt. eigenvalues -- 0.10641 0.10800 0.10977 0.11236 0.11660 Alpha virt. eigenvalues -- 0.11949 0.12006 0.12413 0.12486 0.12889 Alpha virt. eigenvalues -- 0.13049 0.13218 0.13486 0.13692 0.14117 Alpha virt. eigenvalues -- 0.14444 0.14566 0.14629 0.14822 0.14996 Alpha virt. eigenvalues -- 0.15247 0.15403 0.15631 0.15729 0.16096 Alpha virt. eigenvalues -- 0.16428 0.16721 0.17035 0.17305 0.17603 Alpha virt. eigenvalues -- 0.17968 0.18071 0.18502 0.18703 0.18963 Alpha virt. eigenvalues -- 0.19315 0.19573 0.19691 0.19817 0.20480 Alpha virt. eigenvalues -- 0.20543 0.20723 0.21190 0.21571 0.21820 Alpha virt. eigenvalues -- 0.22150 0.22587 0.22999 0.23527 0.24176 Alpha virt. eigenvalues -- 0.24265 0.24858 0.25061 0.25317 0.26410 Alpha virt. eigenvalues -- 0.26452 0.27507 0.28279 0.28534 0.29163 Alpha virt. eigenvalues -- 0.29755 0.29836 0.30178 0.30416 0.31407 Alpha virt. eigenvalues -- 0.31615 0.32102 0.32374 0.33179 0.34089 Alpha virt. eigenvalues -- 0.34575 0.35736 0.36927 0.37646 0.38485 Alpha virt. eigenvalues -- 0.39881 0.41858 0.42297 0.45852 0.52243 Alpha virt. eigenvalues -- 0.53656 0.54268 0.55016 0.56159 0.56271 Alpha virt. eigenvalues -- 0.57287 0.57434 0.58131 0.58839 0.59264 Alpha virt. eigenvalues -- 0.59664 0.60671 0.60747 0.61476 0.61612 Alpha virt. eigenvalues -- 0.62442 0.63088 0.63583 0.63811 0.64092 Alpha virt. eigenvalues -- 0.65238 0.65874 0.66174 0.66735 0.67285 Alpha virt. eigenvalues -- 0.67443 0.67516 0.68225 0.69236 0.69418 Alpha virt. eigenvalues -- 0.70137 0.70780 0.71079 0.71397 0.72362 Alpha virt. eigenvalues -- 0.72909 0.73228 0.73673 0.74471 0.75564 Alpha virt. eigenvalues -- 0.76442 0.76693 0.78107 0.78171 0.78600 Alpha virt. eigenvalues -- 0.79333 0.79873 0.80203 0.80961 0.81981 Alpha virt. eigenvalues -- 0.82923 0.83544 0.84419 0.84599 0.85465 Alpha virt. eigenvalues -- 0.85968 0.86172 0.86924 0.87821 0.88295 Alpha virt. eigenvalues -- 0.88440 0.89135 0.89356 0.89839 0.90348 Alpha virt. eigenvalues -- 0.91258 0.91417 0.91998 0.92278 0.92696 Alpha virt. eigenvalues -- 0.92971 0.93938 0.94409 0.94724 0.95810 Alpha virt. eigenvalues -- 0.96230 0.96710 0.97203 0.97864 0.98682 Alpha virt. eigenvalues -- 0.98888 0.99633 0.99939 1.01548 1.02586 Alpha virt. eigenvalues -- 1.02741 1.03415 1.04203 1.04507 1.04990 Alpha virt. eigenvalues -- 1.05863 1.06431 1.06943 1.07222 1.07765 Alpha virt. eigenvalues -- 1.08339 1.09036 1.09720 1.10190 1.10396 Alpha virt. eigenvalues -- 1.12078 1.12535 1.12906 1.13402 1.13874 Alpha virt. eigenvalues -- 1.14603 1.15245 1.16798 1.17869 1.19574 Alpha virt. eigenvalues -- 1.21949 1.22493 1.22744 1.23511 1.24974 Alpha virt. eigenvalues -- 1.25236 1.25692 1.26819 1.29398 1.30524 Alpha virt. eigenvalues -- 1.32385 1.32596 1.34266 1.34877 1.36167 Alpha virt. eigenvalues -- 1.37589 1.38453 1.39343 1.41657 1.41992 Alpha virt. eigenvalues -- 1.43799 1.44207 1.45666 1.47030 1.49439 Alpha virt. eigenvalues -- 1.51492 1.52631 1.54589 1.55882 1.56243 Alpha virt. eigenvalues -- 1.57172 1.57478 1.59435 1.61963 1.63160 Alpha virt. eigenvalues -- 1.65250 1.66702 1.68628 1.69953 1.70976 Alpha virt. eigenvalues -- 1.71191 1.72549 1.72985 1.74464 1.75378 Alpha virt. eigenvalues -- 1.76077 1.76365 1.77472 1.78114 1.78664 Alpha virt. eigenvalues -- 1.79161 1.79827 1.80900 1.81035 1.81955 Alpha virt. eigenvalues -- 1.83620 1.83757 1.84887 1.85534 1.86120 Alpha virt. eigenvalues -- 1.87346 1.87710 1.88821 1.89058 1.89833 Alpha virt. eigenvalues -- 1.90611 1.91655 1.92752 1.93077 1.93612 Alpha virt. eigenvalues -- 1.95127 1.95240 1.96251 1.96367 1.97306 Alpha virt. eigenvalues -- 1.98403 1.98801 1.99263 2.00067 2.01076 Alpha virt. eigenvalues -- 2.01287 2.01579 2.03464 2.04511 2.04754 Alpha virt. eigenvalues -- 2.05542 2.05888 2.07100 2.07238 2.07423 Alpha virt. eigenvalues -- 2.07461 2.08215 2.09061 2.09725 2.10124 Alpha virt. eigenvalues -- 2.11032 2.11457 2.12560 2.13056 2.13885 Alpha virt. eigenvalues -- 2.14461 2.15170 2.16358 2.16636 2.17428 Alpha virt. eigenvalues -- 2.18049 2.18916 2.19745 2.19995 2.21062 Alpha virt. eigenvalues -- 2.22305 2.22695 2.23021 2.25508 2.26683 Alpha virt. eigenvalues -- 2.27885 2.28319 2.29204 2.29915 2.30553 Alpha virt. eigenvalues -- 2.31751 2.32138 2.32440 2.32731 2.34051 Alpha virt. eigenvalues -- 2.34959 2.35391 2.36446 2.37350 2.38477 Alpha virt. eigenvalues -- 2.39770 2.40299 2.41602 2.42408 2.44765 Alpha virt. eigenvalues -- 2.45305 2.45982 2.46777 2.47310 2.47977 Alpha virt. eigenvalues -- 2.48717 2.50646 2.52373 2.52844 2.53922 Alpha virt. eigenvalues -- 2.54504 2.55227 2.56704 2.57691 2.58533 Alpha virt. eigenvalues -- 2.59741 2.60541 2.61400 2.62405 2.63457 Alpha virt. eigenvalues -- 2.64583 2.65206 2.65447 2.66367 2.66598 Alpha virt. eigenvalues -- 2.67456 2.68548 2.68994 2.69378 2.71035 Alpha virt. eigenvalues -- 2.72263 2.72614 2.73310 2.74026 2.74899 Alpha virt. eigenvalues -- 2.75693 2.76118 2.76979 2.77325 2.77878 Alpha virt. eigenvalues -- 2.78727 2.79582 2.80332 2.80821 2.81299 Alpha virt. eigenvalues -- 2.82276 2.83028 2.83527 2.84969 2.85136 Alpha virt. eigenvalues -- 2.85571 2.87142 2.87940 2.89104 2.89378 Alpha virt. eigenvalues -- 2.89969 2.92241 2.92591 2.95868 2.96927 Alpha virt. eigenvalues -- 3.00766 3.01521 3.04049 3.16279 3.20090 Alpha virt. eigenvalues -- 3.20683 3.22368 3.23346 3.23487 3.24012 Alpha virt. eigenvalues -- 3.24934 3.25839 3.26221 3.28105 3.28648 Alpha virt. eigenvalues -- 3.30222 3.32624 3.33398 3.35553 3.36380 Alpha virt. eigenvalues -- 3.36940 3.38487 3.39012 3.39631 3.40489 Alpha virt. eigenvalues -- 3.41043 3.41173 3.41477 3.42287 3.42954 Alpha virt. eigenvalues -- 3.43857 3.44127 3.45055 3.46648 3.46969 Alpha virt. eigenvalues -- 3.47902 3.49811 3.50478 3.51790 3.54887 Alpha virt. eigenvalues -- 4.03364 4.21585 4.28165 4.30922 4.34773 Alpha virt. eigenvalues -- 4.37948 4.39511 4.41668 4.44704 4.45692 Alpha virt. eigenvalues -- 4.46827 4.52520 4.55924 4.60177 4.61587 Alpha virt. eigenvalues -- 4.63837 4.65192 4.70726 4.75738 4.77705 Alpha virt. eigenvalues -- 4.85019 4.89558 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.417251 2 C -0.531060 3 C -0.544610 4 C -0.041564 5 C -0.451317 6 C -0.138678 7 H 0.180065 8 H 0.170656 9 H 0.183195 10 H 0.187668 11 H 0.171544 12 H 0.162985 13 C -0.493646 14 H 0.165955 15 H 0.198422 16 H 0.162599 17 C -0.572144 18 H 0.160587 19 H 0.198179 20 H 0.149575 21 C -0.211565 22 H 0.188981 23 H 0.183932 24 H 0.191006 25 C -0.302837 26 H 0.211165 27 H 0.203951 28 C -0.396043 29 H 0.226708 30 H 0.211021 31 C 0.156650 32 H 0.196100 33 C 0.328785 34 C -0.573332 35 H 0.229150 36 H 0.217507 37 H 0.243549 38 C -0.904234 39 H 0.187295 40 N -0.987169 41 H 0.318326 42 H 0.319448 43 H 0.319035 44 H 0.245655 45 H 0.179910 46 C -0.617405 47 H 0.157802 48 H 0.175733 49 C 0.817822 50 C -0.679443 51 H 0.176113 52 H 0.185782 53 H 0.180281 54 C -0.192681 55 H 0.153210 56 C -0.472893 57 H 0.225498 58 H 0.199726 59 Cl -0.028201 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.417251 2 C -0.350996 3 C -0.544610 4 C 0.312286 5 C -0.092105 6 C 0.269963 13 C 0.033330 17 C -0.063803 21 C 0.352354 25 C 0.112280 28 C 0.041686 31 C 0.352750 33 C 0.328785 34 C 0.116874 38 C -0.537028 40 N -0.030359 46 C -0.283870 49 C 0.817822 50 C -0.137267 54 C -0.039471 56 C -0.047669 59 Cl -0.028201 APT charges: 1 1 C 0.799406 2 C -0.031622 3 C -0.348306 4 C -0.457174 5 C -1.527261 6 C -0.561628 7 H 0.163603 8 H 0.169987 9 H 0.543519 10 H 0.605227 11 H 0.657340 12 H 0.166477 13 C -1.704289 14 H 0.077123 15 H 0.825686 16 H 0.518983 17 C -2.243368 18 H 0.450119 19 H 0.846518 20 H 0.370036 21 C -1.759482 22 H 0.458868 23 H 0.491209 24 H 0.649770 25 C -1.224163 26 H 0.559203 27 H 0.657483 28 C -0.844015 29 H 0.183094 30 H 0.782052 31 C 0.170641 32 H 0.539889 33 C 0.671776 34 C -1.828885 35 H 0.696969 36 H 0.512724 37 H 0.608675 38 C -1.474453 39 H 0.244648 40 N -2.948472 41 H 0.692360 42 H 0.926212 43 H 1.164162 44 H 1.008796 45 H 0.387093 46 C -1.178339 47 H 0.368307 48 H 0.524829 49 C 0.027230 50 C -1.721111 51 H 0.100027 52 H 0.899761 53 H 0.472516 54 C 0.644512 55 H 0.280156 56 C -1.197750 57 H 0.568700 58 H 0.574513 59 Cl -0.009884 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.799406 2 C 0.131981 3 C -0.348306 4 C 0.256332 5 C -0.264693 6 C 0.613645 13 C -0.282498 17 C -0.576695 21 C -0.159635 25 C -0.007476 28 C 0.121132 31 C 0.710530 33 C 0.671776 34 C -0.010517 38 C -0.842711 40 N -0.165738 46 C -0.285204 49 C 0.027230 50 C -0.248806 54 C 0.924668 56 C -0.054537 59 Cl -0.009884 Electronic spatial extent (au): = 12067.8214 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.1099 Y= 4.8065 Z= -0.2594 Tot= 9.4308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.2597 YY= -103.9128 ZZ= -130.4379 XY= -11.8527 XZ= 3.1975 YZ= 4.3484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3896 YY= 13.9573 ZZ= -12.5677 XY= -11.8527 XZ= 3.1975 YZ= 4.3484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 367.2778 YYY= 30.4006 ZZZ= 6.7201 XYY= 47.2025 XXY= -114.0182 XXZ= -26.1586 XZZ= -5.8176 YZZ= 2.5385 YYZ= 7.1712 XYZ= 0.6362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11027.6270 YYYY= -2146.8719 ZZZZ= -1363.4299 XXXY= -1237.9575 XXXZ= 122.7744 YYYX= -472.2931 YYYZ= 12.6841 ZZZX= 12.0613 ZZZY= 0.6404 XXYY= -1887.2168 XXZZ= -2076.3266 YYZZ= -628.9886 XXYZ= 49.2072 YYXZ= -0.2659 ZZXY= -89.8901 N-N= 2.075298550363D+03 E-N=-7.161659936093D+03 KE= 1.289706168976D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 365.935 -15.081 345.243 -23.518 5.401 339.136 This type of calculation cannot be archived. Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 5 days 4 hours 9 minutes 19.5 seconds. Elapsed time: 0 days 8 hours 32 minutes 25.0 seconds. File lengths (MBytes): RWF= 1967 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 24 01:59:20 2026.