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_46773718/Gau-669259.inp" -scrdir="/scratch/itorrence/job_46773718/" 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= 669264. 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 26-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 -0.59677 -2.17197 -0.85416 C -2.5771 0.1448 0.30536 C -3.03221 -1.04717 0.74214 C -2.34701 -1.73397 1.8927 C -1.41805 -2.8924 1.46203 C -0.33544 -2.38312 0.52481 H -1.74757 0.588 0.85419 H -1.75615 -1.00811 2.45966 H -3.09135 -2.14484 2.58446 H -0.9504 -3.32066 2.35287 H -1.99884 -3.69693 1.00246 H 0.25356 -1.57177 0.96113 C 0.24726 -1.24877 -1.64272 H 1.00128 -1.85124 -2.17011 H -0.34046 -0.76081 -2.42534 H 0.77435 -0.51577 -1.03589 C -1.53591 -3.01839 -1.62644 H -2.42828 -2.42093 -1.84985 H -1.10332 -3.29117 -2.59333 H -1.8589 -3.91069 -1.09289 C -4.24873 -1.72826 0.18237 H -5.09752 -1.58642 0.86139 H -4.5499 -1.33428 -0.79005 H -4.11089 -2.81056 0.09001 C -3.13344 0.9931 -0.80178 H -3.42706 0.37181 -1.65684 H -4.061 1.47296 -0.46359 C -2.14917 2.07724 -1.28294 H -1.2038 1.6038 -1.56433 H -2.55413 2.5183 -2.20087 C -0.82078 3.31244 0.47832 H -0.77149 4.17514 1.14249 C -1.91658 3.19177 -0.28856 C -3.01783 4.21405 -0.21349 H -3.9814 3.75385 0.03183 H -2.81274 4.97536 0.54102 H -3.14772 4.717 -1.17833 C 0.36232 2.39604 0.5589 H 0.44488 2.02441 1.58955 H 0.22248 1.51539 -0.07371 C 1.69682 3.06331 0.16879 H 1.6548 3.35213 -0.88531 H 1.82069 3.98627 0.74702 C 2.86537 2.14118 0.41966 C 3.36108 1.40157 -0.58842 H 2.9239 1.52053 -1.57813 C 3.37611 2.12027 1.83081 H 3.89267 3.06052 2.05337 H 2.54751 2.04848 2.54211 H 4.06469 1.30155 2.0397 C 4.48084 0.43613 -0.50521 H 5.17117 0.52807 -1.34249 H 5.03713 0.47905 0.42732 Cl 3.88308 -1.30445 -0.62683 N 1.82145 -4.33278 0.61218 H 1.93017 -5.03125 -0.11628 H 2.66828 -3.77115 0.62672 H 1.76768 -4.82648 1.49733 H 0.49044 -3.24151 0.41055 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 -0.596768 -2.171966 -0.854160 2 6 0 -2.577101 0.144797 0.305361 3 6 0 -3.032212 -1.047172 0.742135 4 6 0 -2.347006 -1.733969 1.892699 5 6 0 -1.418047 -2.892402 1.462031 6 6 0 -0.335443 -2.383122 0.524806 7 1 0 -1.747573 0.588004 0.854194 8 1 0 -1.756154 -1.008105 2.459656 9 1 0 -3.091345 -2.144836 2.584463 10 1 0 -0.950403 -3.320657 2.352872 11 1 0 -1.998835 -3.696931 1.002464 12 1 0 0.253560 -1.571774 0.961131 13 6 0 0.247258 -1.248770 -1.642718 14 1 0 1.001284 -1.851237 -2.170110 15 1 0 -0.340464 -0.760805 -2.425340 16 1 0 0.774352 -0.515767 -1.035890 17 6 0 -1.535907 -3.018392 -1.626438 18 1 0 -2.428277 -2.420930 -1.849847 19 1 0 -1.103320 -3.291166 -2.593333 20 1 0 -1.858899 -3.910688 -1.092895 21 6 0 -4.248730 -1.728258 0.182368 22 1 0 -5.097515 -1.586422 0.861389 23 1 0 -4.549901 -1.334276 -0.790051 24 1 0 -4.110891 -2.810562 0.090013 25 6 0 -3.133436 0.993102 -0.801783 26 1 0 -3.427062 0.371810 -1.656843 27 1 0 -4.060997 1.472961 -0.463590 28 6 0 -2.149168 2.077242 -1.282940 29 1 0 -1.203801 1.603801 -1.564332 30 1 0 -2.554132 2.518304 -2.200873 31 6 0 -0.820778 3.312443 0.478318 32 1 0 -0.771488 4.175140 1.142485 33 6 0 -1.916584 3.191766 -0.288557 34 6 0 -3.017828 4.214045 -0.213490 35 1 0 -3.981404 3.753845 0.031831 36 1 0 -2.812738 4.975362 0.541019 37 1 0 -3.147717 4.716998 -1.178325 38 6 0 0.362316 2.396037 0.558901 39 1 0 0.444881 2.024413 1.589548 40 1 0 0.222478 1.515386 -0.073707 41 6 0 1.696824 3.063313 0.168787 42 1 0 1.654800 3.352134 -0.885314 43 1 0 1.820687 3.986270 0.747019 44 6 0 2.865365 2.141176 0.419657 45 6 0 3.361082 1.401568 -0.588424 46 1 0 2.923896 1.520525 -1.578134 47 6 0 3.376105 2.120270 1.830813 48 1 0 3.892672 3.060518 2.053370 49 1 0 2.547511 2.048477 2.542113 50 1 0 4.064694 1.301546 2.039704 51 6 0 4.480838 0.436131 -0.505211 52 1 0 5.171166 0.528065 -1.342490 53 1 0 5.037129 0.479053 0.427320 54 17 0 3.883081 -1.304449 -0.626826 55 7 0 1.821454 -4.332781 0.612183 56 1 0 1.930172 -5.031246 -0.116283 57 1 0 2.668279 -3.771153 0.626718 58 1 0 1.767683 -4.826481 1.497326 59 1 0 0.490438 -3.241506 0.410549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2248049 0.1858965 0.1180179 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.7878575049 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.82D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95517621 A.U. after 15 cycles NFock= 15 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 0.12728567D+03 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= 2.22D-01 1.07D-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= 9.14D-03 1.87D-02. 174 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 7.57D-05 1.51D-03. 174 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 2.33D-07 3.46D-05. 174 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 4.28D-10 1.32D-06. 144 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 4.90D-13 3.99D-08. 6 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 4.97D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1020 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 -- -101.84378 -14.55327 -10.48295 -10.40252 -10.39451 Alpha occ. eigenvalues -- -10.39246 -10.38962 -10.38188 -10.36980 -10.36498 Alpha occ. eigenvalues -- -10.36345 -10.35658 -10.35218 -10.34810 -10.34566 Alpha occ. eigenvalues -- -10.34536 -10.34446 -10.34357 -10.34094 -10.33576 Alpha occ. eigenvalues -- -10.33041 -10.31786 -9.62167 -7.36106 -7.35219 Alpha occ. eigenvalues -- -7.35205 -1.03547 -1.02073 -0.97546 -0.96514 Alpha occ. eigenvalues -- -0.94709 -0.93466 -0.91676 -0.88631 -0.87696 Alpha occ. eigenvalues -- -0.86248 -0.84248 -0.83208 -0.81156 -0.79748 Alpha occ. eigenvalues -- -0.77251 -0.75737 -0.72933 -0.71454 -0.69295 Alpha occ. eigenvalues -- -0.65361 -0.63950 -0.63646 -0.63227 -0.62985 Alpha occ. eigenvalues -- -0.62855 -0.62207 -0.60698 -0.59502 -0.59225 Alpha occ. eigenvalues -- -0.58929 -0.57896 -0.56588 -0.55872 -0.55523 Alpha occ. eigenvalues -- -0.54888 -0.54720 -0.53822 -0.53151 -0.53057 Alpha occ. eigenvalues -- -0.52654 -0.52085 -0.51590 -0.51207 -0.50864 Alpha occ. eigenvalues -- -0.50542 -0.49578 -0.49471 -0.49111 -0.48465 Alpha occ. eigenvalues -- -0.47878 -0.47496 -0.46852 -0.46501 -0.46105 Alpha occ. eigenvalues -- -0.45160 -0.43722 -0.43616 -0.42186 -0.42096 Alpha occ. eigenvalues -- -0.40838 -0.40583 -0.36093 -0.35586 -0.33248 Alpha virt. eigenvalues -- -0.22130 -0.11999 -0.10567 -0.10116 -0.09148 Alpha virt. eigenvalues -- -0.08379 -0.08095 -0.07120 -0.06935 -0.06656 Alpha virt. eigenvalues -- -0.06081 -0.05868 -0.05475 -0.05069 -0.04512 Alpha virt. eigenvalues -- -0.04180 -0.03718 -0.03573 -0.03339 -0.03122 Alpha virt. eigenvalues -- -0.03041 -0.02566 -0.02092 -0.01766 -0.01695 Alpha virt. eigenvalues -- -0.01278 -0.01174 -0.00819 -0.00543 -0.00418 Alpha virt. eigenvalues -- -0.00134 0.00371 0.00554 0.00694 0.01383 Alpha virt. eigenvalues -- 0.01513 0.01756 0.02087 0.02192 0.02516 Alpha virt. eigenvalues -- 0.02658 0.03165 0.03565 0.03659 0.03903 Alpha virt. eigenvalues -- 0.04026 0.04195 0.04774 0.04841 0.04960 Alpha virt. eigenvalues -- 0.05545 0.05746 0.06105 0.06656 0.07010 Alpha virt. eigenvalues -- 0.07098 0.07468 0.07728 0.08085 0.08408 Alpha virt. eigenvalues -- 0.08594 0.08776 0.09089 0.09413 0.09856 Alpha virt. eigenvalues -- 0.10165 0.10387 0.10679 0.11036 0.11228 Alpha virt. eigenvalues -- 0.11341 0.11732 0.11941 0.12115 0.12323 Alpha virt. eigenvalues -- 0.12450 0.12726 0.12923 0.13128 0.13226 Alpha virt. eigenvalues -- 0.13298 0.13430 0.13891 0.14026 0.14368 Alpha virt. eigenvalues -- 0.14598 0.15016 0.15128 0.15368 0.15475 Alpha virt. eigenvalues -- 0.15646 0.16177 0.16234 0.16407 0.16553 Alpha virt. eigenvalues -- 0.16929 0.17037 0.17300 0.17385 0.17954 Alpha virt. eigenvalues -- 0.18190 0.18541 0.19007 0.19149 0.19288 Alpha virt. eigenvalues -- 0.19769 0.20212 0.20557 0.20758 0.20784 Alpha virt. eigenvalues -- 0.21145 0.21639 0.21868 0.22271 0.22485 Alpha virt. eigenvalues -- 0.22927 0.23427 0.23664 0.24064 0.24619 Alpha virt. eigenvalues -- 0.24710 0.24959 0.25468 0.25672 0.26019 Alpha virt. eigenvalues -- 0.26740 0.27431 0.27835 0.28305 0.28989 Alpha virt. eigenvalues -- 0.29428 0.29892 0.30350 0.31631 0.31998 Alpha virt. eigenvalues -- 0.32969 0.33610 0.33686 0.34788 0.35235 Alpha virt. eigenvalues -- 0.35943 0.36030 0.37145 0.37465 0.38266 Alpha virt. eigenvalues -- 0.38685 0.40369 0.41060 0.44279 0.52062 Alpha virt. eigenvalues -- 0.54402 0.54811 0.55225 0.56073 0.57070 Alpha virt. eigenvalues -- 0.57579 0.58693 0.59198 0.59522 0.59849 Alpha virt. eigenvalues -- 0.60431 0.60590 0.61357 0.61411 0.62558 Alpha virt. eigenvalues -- 0.62847 0.63637 0.63774 0.63974 0.64302 Alpha virt. eigenvalues -- 0.65316 0.65765 0.66335 0.66677 0.67146 Alpha virt. eigenvalues -- 0.67340 0.67631 0.68061 0.68525 0.69008 Alpha virt. eigenvalues -- 0.69382 0.69523 0.70465 0.71138 0.71905 Alpha virt. eigenvalues -- 0.72145 0.72357 0.73078 0.73625 0.73928 Alpha virt. eigenvalues -- 0.74614 0.75226 0.76000 0.76176 0.76551 Alpha virt. eigenvalues -- 0.77014 0.78302 0.78866 0.80334 0.80500 Alpha virt. eigenvalues -- 0.81329 0.81696 0.82594 0.82858 0.83353 Alpha virt. eigenvalues -- 0.83928 0.85134 0.85818 0.86567 0.86838 Alpha virt. eigenvalues -- 0.87485 0.88115 0.88869 0.89298 0.90295 Alpha virt. eigenvalues -- 0.90552 0.91212 0.91639 0.91878 0.92483 Alpha virt. eigenvalues -- 0.92742 0.93105 0.93524 0.93837 0.93977 Alpha virt. eigenvalues -- 0.95235 0.95475 0.95905 0.96325 0.96596 Alpha virt. eigenvalues -- 0.97502 0.98266 0.99025 1.00099 1.00421 Alpha virt. eigenvalues -- 1.01695 1.02174 1.03464 1.03935 1.04462 Alpha virt. eigenvalues -- 1.04921 1.05141 1.05431 1.06431 1.07470 Alpha virt. eigenvalues -- 1.07801 1.08549 1.08914 1.09477 1.10333 Alpha virt. eigenvalues -- 1.11048 1.11324 1.11936 1.13227 1.13633 Alpha virt. eigenvalues -- 1.14541 1.15085 1.15421 1.17411 1.19157 Alpha virt. eigenvalues -- 1.19926 1.20699 1.21266 1.22364 1.23281 Alpha virt. eigenvalues -- 1.23778 1.24084 1.25290 1.27169 1.27619 Alpha virt. eigenvalues -- 1.29547 1.29934 1.30526 1.31457 1.31796 Alpha virt. eigenvalues -- 1.32187 1.32767 1.32889 1.35103 1.37370 Alpha virt. eigenvalues -- 1.38264 1.38548 1.40425 1.41020 1.44683 Alpha virt. eigenvalues -- 1.45036 1.47668 1.49595 1.51083 1.51579 Alpha virt. eigenvalues -- 1.55968 1.56138 1.57567 1.59156 1.60483 Alpha virt. eigenvalues -- 1.63990 1.65245 1.65515 1.67251 1.67885 Alpha virt. eigenvalues -- 1.68475 1.69801 1.70240 1.71731 1.72351 Alpha virt. eigenvalues -- 1.72735 1.73481 1.74738 1.75583 1.76002 Alpha virt. eigenvalues -- 1.77086 1.78142 1.78605 1.79480 1.79753 Alpha virt. eigenvalues -- 1.80332 1.80993 1.81230 1.82836 1.84446 Alpha virt. eigenvalues -- 1.85376 1.85665 1.86517 1.87679 1.89163 Alpha virt. eigenvalues -- 1.89446 1.90399 1.91584 1.92698 1.93416 Alpha virt. eigenvalues -- 1.94240 1.94583 1.94863 1.95084 1.95834 Alpha virt. eigenvalues -- 1.96151 1.98054 1.98330 1.98536 1.99079 Alpha virt. eigenvalues -- 2.00148 2.00587 2.01497 2.02458 2.02650 Alpha virt. eigenvalues -- 2.03676 2.04807 2.05069 2.05243 2.05734 Alpha virt. eigenvalues -- 2.06244 2.06704 2.08685 2.09037 2.09305 Alpha virt. eigenvalues -- 2.09844 2.10313 2.11287 2.11738 2.12339 Alpha virt. eigenvalues -- 2.13433 2.14053 2.14498 2.15315 2.15534 Alpha virt. eigenvalues -- 2.17023 2.17274 2.17987 2.18147 2.19840 Alpha virt. eigenvalues -- 2.21610 2.21955 2.23492 2.23891 2.24521 Alpha virt. eigenvalues -- 2.25429 2.26620 2.26816 2.27002 2.27307 Alpha virt. eigenvalues -- 2.28459 2.29109 2.29977 2.32195 2.33077 Alpha virt. eigenvalues -- 2.33245 2.34428 2.35312 2.36366 2.37488 Alpha virt. eigenvalues -- 2.39030 2.39429 2.39872 2.40815 2.41311 Alpha virt. eigenvalues -- 2.41913 2.43230 2.44021 2.45367 2.46082 Alpha virt. eigenvalues -- 2.47188 2.48024 2.49159 2.49476 2.50537 Alpha virt. eigenvalues -- 2.50782 2.51717 2.53157 2.53537 2.55105 Alpha virt. eigenvalues -- 2.56763 2.57270 2.57694 2.59142 2.60102 Alpha virt. eigenvalues -- 2.61366 2.61887 2.62896 2.63778 2.64511 Alpha virt. eigenvalues -- 2.65324 2.66068 2.66304 2.67401 2.68600 Alpha virt. eigenvalues -- 2.69523 2.70212 2.70842 2.71223 2.72914 Alpha virt. eigenvalues -- 2.73297 2.73409 2.75913 2.76530 2.76922 Alpha virt. eigenvalues -- 2.77265 2.78025 2.79044 2.79728 2.79868 Alpha virt. eigenvalues -- 2.80318 2.80619 2.81777 2.82414 2.82956 Alpha virt. eigenvalues -- 2.83336 2.83546 2.83976 2.85705 2.86429 Alpha virt. eigenvalues -- 2.89673 2.92085 2.96594 2.97794 3.00765 Alpha virt. eigenvalues -- 3.01957 3.04035 3.06456 3.13580 3.17562 Alpha virt. eigenvalues -- 3.18170 3.20777 3.21144 3.21470 3.25250 Alpha virt. eigenvalues -- 3.25571 3.26832 3.26999 3.28617 3.29751 Alpha virt. eigenvalues -- 3.30860 3.32957 3.33382 3.34541 3.34790 Alpha virt. eigenvalues -- 3.35925 3.36803 3.38657 3.39109 3.40056 Alpha virt. eigenvalues -- 3.40403 3.40829 3.41536 3.41981 3.42158 Alpha virt. eigenvalues -- 3.42613 3.43907 3.45030 3.45498 3.46569 Alpha virt. eigenvalues -- 3.47541 3.49076 3.51020 3.52725 3.55791 Alpha virt. eigenvalues -- 4.12436 4.23635 4.28709 4.30937 4.31480 Alpha virt. eigenvalues -- 4.34404 4.38142 4.40089 4.43159 4.44292 Alpha virt. eigenvalues -- 4.46667 4.47901 4.49510 4.53340 4.57172 Alpha virt. eigenvalues -- 4.60199 4.62282 4.64080 4.65691 4.69366 Alpha virt. eigenvalues -- 4.70857 4.72371 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.359477 2 C -0.759125 3 C 0.987480 4 C -0.455919 5 C -0.557576 6 C -0.057374 7 H 0.144738 8 H 0.176890 9 H 0.189592 10 H 0.184710 11 H 0.162459 12 H 0.210246 13 C -0.669654 14 H 0.235171 15 H 0.208936 16 H 0.206195 17 C -0.602306 18 H 0.243306 19 H 0.217433 20 H 0.198405 21 C -0.600217 22 H 0.205619 23 H 0.167097 24 H 0.166651 25 C -0.495429 26 H 0.153075 27 H 0.194163 28 C -0.327257 29 H 0.140953 30 H 0.174630 31 C -0.350950 32 H 0.147437 33 C 0.401915 34 C -0.672417 35 H 0.167035 36 H 0.176198 37 H 0.183595 38 C -0.240770 39 H 0.163301 40 H 0.122541 41 C -0.803749 42 H 0.176730 43 H 0.180304 44 C 0.812464 45 C -0.109796 46 H 0.148243 47 C -0.631683 48 H 0.203706 49 H 0.173744 50 H 0.156612 51 C -0.626310 52 H 0.237184 53 H 0.212873 54 Cl -0.059234 55 N -0.935725 56 H 0.341767 57 H 0.360705 58 H 0.350214 59 H 0.311695 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.359477 2 C -0.614387 3 C 0.987480 4 C -0.089437 5 C -0.210407 6 C 0.464567 13 C -0.019351 17 C 0.056838 21 C -0.060850 25 C -0.148192 28 C -0.011674 31 C -0.203512 33 C 0.401915 34 C -0.145590 38 C 0.045072 41 C -0.446715 44 C 0.812464 45 C 0.038447 47 C -0.097621 51 C -0.176252 54 Cl -0.059234 55 N 0.116961 APT charges: 1 1 C 0.219090 2 C -1.582917 3 C 2.135788 4 C -0.994141 5 C -1.324578 6 C 0.162306 7 H 0.040418 8 H 0.142761 9 H 0.851772 10 H 0.591671 11 H 0.655079 12 H 0.117352 13 C -1.312500 14 H 0.638314 15 H 0.460576 16 H 0.111702 17 C -1.747287 18 H 0.391866 19 H 0.624939 20 H 0.704613 21 C -2.246787 22 H 0.831362 23 H 0.405105 24 H 0.506371 25 C -1.349934 26 H 0.441077 27 H 0.748657 28 C -0.460145 29 H 0.006687 30 H 0.722268 31 C -1.506393 32 H 0.763514 33 C 1.222953 34 C -2.415553 35 H 0.461905 36 H 0.670306 37 H 0.687852 38 C -0.382725 39 H 0.305792 40 H 0.020962 41 C -1.264934 42 H 0.411973 43 H 0.728635 44 C 0.403412 45 C -0.160969 46 H 0.200066 47 C -1.815622 48 H 0.917021 49 H 0.154602 50 H 0.458251 51 C -1.386485 52 H 0.869372 53 H 0.644030 54 Cl -0.062365 55 N -2.310597 56 H 0.979000 57 H 0.344937 58 H 0.938789 59 H 0.630784 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.219090 2 C -1.542500 3 C 2.135788 4 C 0.000391 5 C -0.077827 6 C 0.910442 13 C -0.101908 17 C -0.025870 21 C -0.503949 25 C -0.160199 28 C 0.268810 31 C -0.742879 33 C 1.222953 34 C -0.595490 38 C -0.055971 41 C -0.124325 44 C 0.403412 45 C 0.039097 47 C -0.285748 51 C 0.126918 54 Cl -0.062365 55 N -0.047871 Electronic spatial extent (au): = 9659.1549 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4713 Y= -7.9289 Z= -0.3897 Tot= 7.9525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.5456 YY= -90.9757 ZZ= -130.2375 XY= 2.3408 XZ= 6.9168 YZ= 0.2355 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2926 YY= 20.2772 ZZ= -18.9845 XY= 2.3408 XZ= 6.9168 YZ= 0.2355 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3733 YYY= -189.1676 ZZZ= -6.7846 XYY= 29.6399 XXY= -7.4789 XXZ= 7.7358 XZZ= 7.7892 YZZ= -32.0382 YYZ= 22.1509 XYZ= -0.0269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5876.0740 YYYY= -4320.3056 ZZZZ= -1099.6862 XXXY= 96.6016 XXXZ= 24.1615 YYYX= -308.2518 YYYZ= -18.1247 ZZZX= 10.3742 ZZZY= -11.1935 XXYY= -1750.6649 XXZZ= -1198.5991 YYZZ= -957.8654 XXYZ= -38.9099 YYXZ= 81.4909 ZZXY= 11.0948 N-N= 2.063787857505D+03 E-N=-7.139901910636D+03 KE= 1.289656690085D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 374.098 -28.000 380.987 8.057 6.031 353.813 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 -0.000002721 0.000002112 0.000000702 2 6 0.000000846 -0.000000558 -0.000000944 3 6 -0.000000790 -0.000002047 0.000000282 4 6 0.000000807 -0.000000817 0.000000203 5 6 -0.000000739 0.000000744 -0.000002050 6 6 0.000011815 0.000005152 -0.000009305 7 1 0.000000426 -0.000000479 0.000000328 8 1 -0.000000146 -0.000000451 0.000000762 9 1 0.000000500 -0.000001518 -0.000001067 10 1 0.000001085 0.000000452 -0.000000464 11 1 0.000001100 -0.000001562 -0.000000150 12 1 0.000000438 -0.000000377 -0.000000417 13 6 0.000001245 0.000000542 -0.000002814 14 1 0.000000382 0.000001105 0.000000518 15 1 -0.000000506 -0.000000091 -0.000000271 16 1 -0.000000118 0.000000459 -0.000000039 17 6 -0.000000191 -0.000000765 0.000000325 18 1 0.000000694 0.000000354 -0.000001173 19 1 0.000000220 0.000000644 -0.000001132 20 1 0.000000765 -0.000000037 -0.000001001 21 6 0.000000435 -0.000000001 0.000000344 22 1 0.000000295 -0.000001090 0.000000755 23 1 0.000000174 -0.000000463 0.000000473 24 1 0.000000504 -0.000000495 -0.000000367 25 6 -0.000000603 0.000000048 0.000001560 26 1 0.000001063 -0.000000620 0.000000495 27 1 -0.000000493 -0.000000606 -0.000000041 28 6 0.000000340 0.000000074 0.000001160 29 1 -0.000000988 0.000001418 -0.000001387 30 1 -0.000002020 0.000000092 0.000001651 31 6 0.000001321 0.000001316 0.000000995 32 1 -0.000001433 -0.000001255 0.000002008 33 6 -0.000001301 -0.000000381 -0.000000141 34 6 0.000000112 -0.000000410 0.000000893 35 1 -0.000000877 -0.000000891 0.000001200 36 1 -0.000000676 -0.000000409 0.000001521 37 1 -0.000000738 -0.000000014 0.000000994 38 6 -0.000000722 -0.000000049 0.000002674 39 1 0.000000280 -0.000000126 0.000000625 40 1 -0.000000656 -0.000000868 0.000001069 41 6 -0.000001217 0.000000954 -0.000001252 42 1 -0.000000453 -0.000000127 0.000000803 43 1 -0.000000722 -0.000000148 0.000000632 44 6 -0.000000168 0.000001834 0.000000541 45 6 -0.000000001 0.000000980 -0.000001053 46 1 -0.000000832 0.000000307 0.000000029 47 6 -0.000001434 0.000000337 0.000001095 48 1 0.000000254 0.000000264 0.000000040 49 1 0.000000641 0.000000139 -0.000000138 50 1 0.000000161 -0.000000179 -0.000000178 51 6 0.000001254 0.000001682 -0.000000712 52 1 -0.000000219 0.000000859 0.000000043 53 1 -0.000000347 0.000000542 -0.000000560 54 17 0.000000191 0.000000986 -0.000001488 55 7 0.000006690 0.000004909 -0.000013995 56 1 0.000003161 0.000000364 -0.000000890 57 1 0.000002296 -0.000000730 0.000001101 58 1 -0.000003283 0.000001634 -0.000001223 59 1 -0.000015100 -0.000012741 0.000018431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018431 RMS 0.000002828 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 0.1842 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 -0.646154 -2.181697 -0.850282 2 6 0 -2.637293 0.141867 0.316682 3 6 0 -3.089628 -1.051671 0.751121 4 6 0 -2.401789 -1.739934 1.899435 5 6 0 -1.472376 -2.897261 1.466013 6 6 0 -0.390567 -2.386101 0.529265 7 1 0 -1.808106 0.585494 0.865725 8 1 0 -1.810679 -1.014424 2.466607 9 1 0 -3.144479 -2.152626 2.591919 10 1 0 -1.004604 -3.326753 2.356249 11 1 0 -2.053238 -3.701056 1.005261 12 1 0 0.197871 -1.574016 0.964993 13 6 0 0.199001 -1.260342 -1.640130 14 1 0 0.944694 -1.863325 -2.178437 15 1 0 -0.393225 -0.764622 -2.414784 16 1 0 0.733914 -0.532746 -1.033556 17 6 0 -1.586327 -3.028334 -1.621388 18 1 0 -2.483768 -2.433651 -1.832330 19 1 0 -1.160992 -3.293770 -2.593363 20 1 0 -1.901446 -3.924919 -1.089998 21 6 0 -4.304962 -1.734615 0.190800 22 1 0 -5.153381 -1.597681 0.871291 23 1 0 -4.608525 -1.338352 -0.779961 24 1 0 -4.164066 -2.816248 0.094584 25 6 0 -3.194340 0.990808 -0.789663 26 1 0 -3.491156 0.369761 -1.643733 27 1 0 -4.119889 1.473391 -0.449871 28 6 0 -2.208227 2.072174 -1.273468 29 1 0 -1.264153 1.596272 -1.555157 30 1 0 -2.613189 2.513001 -2.191526 31 6 0 -0.875495 3.307090 0.484845 32 1 0 -0.824253 4.170299 1.148218 33 6 0 -1.972360 3.187338 -0.280645 34 6 0 -3.071929 4.211399 -0.205146 35 1 0 -4.035880 3.752925 0.041893 36 1 0 -2.864676 4.973176 0.548315 37 1 0 -3.202301 4.713557 -1.170332 38 6 0 0.306621 2.389351 0.564890 39 1 0 0.388990 2.017280 1.595404 40 1 0 0.166002 1.509039 -0.068060 41 6 0 1.641471 3.056155 0.175069 42 1 0 1.599903 3.344675 -0.879131 43 1 0 1.765230 3.979285 0.753057 44 6 0 2.809936 2.134189 0.426713 45 6 0 3.306378 1.394488 -0.580969 46 1 0 2.869703 1.513131 -1.570935 47 6 0 3.320063 2.113791 1.838097 48 1 0 3.836486 3.054150 2.060514 49 1 0 2.491133 2.042273 2.549027 50 1 0 4.008607 1.295186 2.047626 51 6 0 4.426555 0.429704 -0.496930 52 1 0 5.117320 0.521689 -1.333836 53 1 0 4.982236 0.472877 0.435946 54 17 0 3.829896 -1.311492 -0.618892 55 7 0 1.761848 -4.327548 0.621873 56 1 0 1.868925 -5.027476 -0.105484 57 1 0 2.608949 -3.766165 0.634404 58 1 0 1.707962 -4.819147 1.508210 59 1 0 0.440902 -3.245127 0.417214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2248696 0.1858037 0.1179991 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.6220038506 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.104202 -0.010362 0.013821 Rot= 1.000000 -0.000003 -0.000014 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95517813 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 0.11579987D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013802 -0.000007036 0.000004880 2 6 -0.000013364 0.000004453 0.000009372 3 6 -0.000006229 -0.000001921 0.000004598 4 6 0.000000822 -0.000004173 -0.000000122 5 6 0.000000693 0.000007393 -0.000013519 6 6 -0.000009869 0.000031012 -0.000034624 7 1 -0.000001543 0.000000588 0.000001866 8 1 0.000000149 -0.000000477 0.000000439 9 1 0.000001605 -0.000000702 -0.000002638 10 1 0.000000980 0.000000478 -0.000001041 11 1 0.000001661 -0.000000737 -0.000001270 12 1 0.000001449 -0.000000527 -0.000001792 13 6 0.000041803 -0.000017911 -0.000052928 14 1 -0.000034331 0.000032217 0.000023552 15 1 0.000026252 -0.000014976 0.000031619 16 1 -0.000008826 -0.000020746 -0.000020356 17 6 -0.000024325 -0.000006732 -0.000032101 18 1 0.000046130 -0.000034217 0.000010162 19 1 -0.000016183 0.000006489 0.000033264 20 1 0.000010662 0.000016861 -0.000020092 21 6 -0.000006775 -0.000004797 0.000003107 22 1 0.000006245 -0.000003328 -0.000003290 23 1 -0.000000042 -0.000002580 0.000004961 24 1 -0.000000819 0.000007291 0.000000113 25 6 -0.000018359 0.000009936 0.000014078 26 1 0.000000058 0.000002012 0.000004340 27 1 0.000002105 -0.000000991 0.000000140 28 6 -0.000010167 0.000000589 0.000008318 29 1 -0.000004541 0.000001929 -0.000000050 30 1 -0.000003053 0.000000020 0.000002254 31 6 0.000001469 0.000001942 -0.000001546 32 1 -0.000001017 -0.000002283 0.000000693 33 6 -0.000003325 0.000001855 0.000001547 34 6 0.000002569 0.000007402 0.000004376 35 1 0.000000886 0.000000947 0.000001403 36 1 -0.000000186 -0.000001004 0.000000249 37 1 -0.000000739 0.000000399 0.000001468 38 6 -0.000002816 -0.000002759 -0.000000707 39 1 0.000000021 -0.000000498 0.000000182 40 1 -0.000000963 -0.000000492 0.000000821 41 6 -0.000001880 -0.000003835 -0.000004215 42 1 -0.000000391 -0.000000617 0.000000660 43 1 -0.000000855 -0.000000560 0.000000348 44 6 -0.000000965 -0.000002450 0.000000060 45 6 0.000001260 -0.000003312 -0.000000311 46 1 -0.000000545 -0.000000191 0.000000187 47 6 -0.000004333 -0.000002389 0.000001327 48 1 -0.000000017 0.000000042 0.000000030 49 1 0.000000385 -0.000000036 -0.000000259 50 1 -0.000000166 -0.000000279 -0.000000021 51 6 0.000003484 -0.000000116 0.000002666 52 1 -0.000000040 0.000000533 0.000000434 53 1 -0.000000394 0.000000291 -0.000000336 54 17 0.000016783 -0.000011821 0.000004907 55 7 -0.000007438 0.000038796 -0.000007004 56 1 0.000002350 0.000003663 0.000001502 57 1 0.000001117 0.000001279 0.000001089 58 1 -0.000004455 0.000005789 -0.000001918 59 1 0.000004211 -0.000029717 0.000019127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052928 RMS 0.000012041 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 = 0.18418 NET REACTION COORDINATE UP TO THIS POINT = 0.18418 # 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 -0.640398 -2.185811 -0.853864 2 6 0 -2.642154 0.144082 0.320624 3 6 0 -3.091690 -1.051044 0.752702 4 6 0 -2.401177 -1.740761 1.898737 5 6 0 -1.471193 -2.896856 1.462487 6 6 0 -0.390381 -2.383720 0.526075 7 1 0 -1.813306 0.588116 0.869883 8 1 0 -1.809883 -1.015588 2.466180 9 1 0 -3.142184 -2.155407 2.591886 10 1 0 -1.003144 -3.327486 2.352092 11 1 0 -2.052054 -3.700025 1.000652 12 1 0 0.197807 -1.571154 0.961263 13 6 0 0.206011 -1.266292 -1.644944 14 1 0 0.943449 -1.869569 -2.193942 15 1 0 -0.390478 -0.762727 -2.411566 16 1 0 0.748599 -0.544162 -1.038566 17 6 0 -1.581672 -3.032442 -1.624002 18 1 0 -2.482864 -2.439834 -1.824929 19 1 0 -1.162310 -3.292361 -2.599875 20 1 0 -1.890784 -3.932267 -1.094334 21 6 0 -4.305858 -1.735831 0.191871 22 1 0 -5.153796 -1.603997 0.873980 23 1 0 -4.611964 -1.337176 -0.777119 24 1 0 -4.161825 -2.816737 0.091583 25 6 0 -3.200040 0.993721 -0.784807 26 1 0 -3.499800 0.372990 -1.638012 27 1 0 -4.123737 1.478683 -0.443400 28 6 0 -2.212397 2.072687 -1.271038 29 1 0 -1.269551 1.594648 -1.553317 30 1 0 -2.617619 2.513463 -2.189014 31 6 0 -0.875446 3.307030 0.484625 32 1 0 -0.822398 4.170538 1.147484 33 6 0 -1.973376 3.188246 -0.279477 34 6 0 -3.071457 4.213851 -0.203152 35 1 0 -4.035664 3.756813 0.045523 36 1 0 -2.862163 4.975856 0.549523 37 1 0 -3.202497 4.715522 -1.168499 38 6 0 0.305810 2.388087 0.563882 39 1 0 0.388133 2.015462 1.594214 40 1 0 0.164422 1.508167 -0.069484 41 6 0 1.640899 3.054585 0.174281 42 1 0 1.599658 3.342884 -0.879988 43 1 0 1.764499 3.977854 0.752092 44 6 0 2.809402 2.132892 0.426544 45 6 0 3.306519 1.393147 -0.580806 46 1 0 2.870217 1.511446 -1.570970 47 6 0 3.319067 2.113014 1.838100 48 1 0 3.835254 3.053541 2.060361 49 1 0 2.489882 2.041645 2.548741 50 1 0 4.007686 1.294603 2.048166 51 6 0 4.427253 0.429167 -0.496080 52 1 0 5.118270 0.521225 -1.332762 53 1 0 4.982501 0.472738 0.437026 54 17 0 3.831953 -1.312794 -0.618129 55 7 0 1.757810 -4.315989 0.622584 56 1 0 1.864612 -5.015681 -0.105091 57 1 0 2.604696 -3.754156 0.635216 58 1 0 1.703223 -4.807452 1.508979 59 1 0 0.446863 -3.243699 0.415998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2249538 0.1857154 0.1179852 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.4963140152 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000039 0.000078 -0.000040 Rot= 1.000000 -0.000081 -0.000032 -0.000050 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95518467 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 0.11698421D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034912 -0.000017333 0.000009035 2 6 -0.000027975 0.000007907 0.000021592 3 6 -0.000009916 -0.000002295 0.000009105 4 6 0.000002152 -0.000009466 -0.000001200 5 6 0.000005934 0.000011742 -0.000024513 6 6 -0.000051249 0.000061314 -0.000052812 7 1 -0.000003698 0.000002363 0.000002672 8 1 0.000000372 0.000000354 -0.000000608 9 1 0.000001928 0.000002328 -0.000003117 10 1 -0.000000422 0.000000397 -0.000000273 11 1 0.000000561 0.000001776 -0.000001822 12 1 0.000003042 -0.000001085 -0.000001466 13 6 0.000077499 -0.000033457 -0.000101380 14 1 -0.000068195 0.000060577 0.000045757 15 1 0.000054773 -0.000030279 0.000064235 16 1 -0.000017256 -0.000043129 -0.000040686 17 6 -0.000022928 -0.000012134 -0.000047242 18 1 0.000056430 -0.000044015 0.000014719 19 1 -0.000018942 0.000006204 0.000040877 20 1 0.000012887 0.000016281 -0.000023154 21 6 -0.000013607 -0.000013205 0.000006007 22 1 0.000012663 -0.000003865 -0.000009057 23 1 -0.000000341 -0.000004359 0.000009599 24 1 -0.000002726 0.000016946 0.000000796 25 6 -0.000035329 0.000017505 0.000027010 26 1 -0.000001839 0.000004617 0.000006641 27 1 0.000004534 -0.000000266 0.000000147 28 6 -0.000022717 0.000001196 0.000016495 29 1 -0.000006165 0.000000519 0.000002171 30 1 -0.000001512 -0.000000092 0.000000706 31 6 -0.000001652 -0.000000426 -0.000001952 32 1 0.000001093 -0.000001611 -0.000002802 33 6 -0.000005940 0.000003427 0.000007174 34 6 0.000002074 0.000013148 0.000012971 35 1 0.000003376 0.000003436 -0.000000044 36 1 0.000001309 -0.000000663 -0.000002889 37 1 0.000000495 0.000000912 0.000000167 38 6 -0.000005354 -0.000006305 -0.000005271 39 1 -0.000000402 -0.000000682 -0.000001100 40 1 -0.000000527 0.000000709 -0.000000586 41 6 -0.000003039 -0.000009102 -0.000004289 42 1 0.000000497 -0.000001275 -0.000000624 43 1 0.000000083 -0.000000948 -0.000000943 44 6 -0.000002674 -0.000007560 -0.000000455 45 6 0.000001168 -0.000007387 0.000001312 46 1 0.000000767 -0.000001626 0.000000341 47 6 -0.000005896 -0.000004721 0.000000558 48 1 -0.000000373 -0.000000554 -0.000000206 49 1 -0.000000451 -0.000000271 -0.000000290 50 1 -0.000000522 -0.000000314 0.000000385 51 6 0.000003502 -0.000000931 0.000005662 52 1 0.000000451 -0.000001595 0.000000899 53 1 -0.000000033 -0.000000920 0.000000819 54 17 0.000035085 -0.000020074 0.000011778 55 7 -0.000030328 0.000077084 0.000004791 56 1 -0.000001486 0.000001565 -0.000001100 57 1 0.000001478 0.000007896 0.000000289 58 1 -0.000003884 0.000004420 0.000004806 59 1 0.000048311 -0.000042678 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101380 RMS 0.000021565 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 = 0.18361 NET REACTION COORDINATE UP TO THIS POINT = 0.36779 # 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 -0.634727 -2.190005 -0.857195 2 6 0 -2.646835 0.146213 0.324460 3 6 0 -3.093663 -1.050403 0.754286 4 6 0 -2.400527 -1.741457 1.898139 5 6 0 -1.469945 -2.896366 1.459183 6 6 0 -0.390363 -2.381261 0.522930 7 1 0 -1.818315 0.590670 0.873900 8 1 0 -1.809050 -1.016540 2.465750 9 1 0 -3.139876 -2.157924 2.591992 10 1 0 -1.001593 -3.327958 2.348236 11 1 0 -2.050853 -3.698972 0.996446 12 1 0 0.197949 -1.568460 0.957553 13 6 0 0.213159 -1.272551 -1.649640 14 1 0 0.941512 -1.875988 -2.210103 15 1 0 -0.387679 -0.760240 -2.407330 16 1 0 0.764146 -0.556570 -1.043474 17 6 0 -1.577401 -3.036371 -1.626394 18 1 0 -2.481225 -2.445154 -1.819230 19 1 0 -1.163108 -3.292496 -2.605202 20 1 0 -1.882140 -3.938471 -1.097945 21 6 0 -4.306750 -1.736920 0.192998 22 1 0 -5.154347 -1.609333 0.876309 23 1 0 -4.614913 -1.336421 -0.774570 24 1 0 -4.160019 -2.817171 0.089407 25 6 0 -3.205439 0.996458 -0.780186 26 1 0 -3.508022 0.375978 -1.632510 27 1 0 -4.127317 1.483830 -0.437354 28 6 0 -2.216185 2.072955 -1.268782 29 1 0 -1.274518 1.592722 -1.551353 30 1 0 -2.621426 2.513557 -2.186846 31 6 0 -0.875265 3.306998 0.484184 32 1 0 -0.820438 4.170944 1.146342 33 6 0 -1.974185 3.189042 -0.278605 34 6 0 -3.070760 4.216230 -0.201801 35 1 0 -4.035269 3.760733 0.048474 36 1 0 -2.859471 4.978642 0.549909 37 1 0 -3.202304 4.717192 -1.167451 38 6 0 0.305141 2.386888 0.562852 39 1 0 0.387352 2.013820 1.593044 40 1 0 0.163068 1.507296 -0.070852 41 6 0 1.640486 3.053056 0.173482 42 1 0 1.599621 3.341057 -0.880882 43 1 0 1.763948 3.976498 0.751054 44 6 0 2.808986 2.131609 0.426434 45 6 0 3.306797 1.391794 -0.580551 46 1 0 2.870934 1.509732 -1.570941 47 6 0 3.318130 2.112251 1.838183 48 1 0 3.834201 3.052885 2.060258 49 1 0 2.488649 2.041182 2.548502 50 1 0 4.006707 1.293954 2.048860 51 6 0 4.428010 0.428555 -0.495049 52 1 0 5.119411 0.520644 -1.331401 53 1 0 4.982687 0.472372 0.438376 54 17 0 3.833929 -1.314120 -0.617439 55 7 0 1.752452 -4.304058 0.623707 56 1 0 1.857554 -5.004810 -0.103273 57 1 0 2.599576 -3.742383 0.634658 58 1 0 1.697549 -4.793821 1.511074 59 1 0 0.453432 -3.242608 0.414683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2250438 0.1856364 0.1179779 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.4123591108 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000039 0.000074 -0.000036 Rot= 1.000000 -0.000043 -0.000015 -0.000027 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95519654 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 0.11823702D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058618 -0.000034082 0.000003361 2 6 -0.000043071 0.000017167 0.000034066 3 6 -0.000017117 0.000000683 0.000014550 4 6 0.000003732 -0.000010559 -0.000001387 5 6 0.000009382 0.000016988 -0.000034359 6 6 -0.000078698 0.000098044 -0.000065420 7 1 -0.000004613 0.000002890 0.000003585 8 1 0.000000828 -0.000000154 -0.000000642 9 1 0.000002592 0.000001041 -0.000002668 10 1 0.000000979 -0.000000304 -0.000000624 11 1 0.000001176 0.000001478 -0.000003314 12 1 0.000005831 -0.000002544 -0.000001186 13 6 0.000107108 -0.000051983 -0.000136898 14 1 -0.000086061 0.000074841 0.000054013 15 1 0.000072560 -0.000038479 0.000084813 16 1 -0.000020625 -0.000058454 -0.000054009 17 6 0.000015457 -0.000026097 -0.000033479 18 1 0.000021242 -0.000019092 0.000008082 19 1 -0.000004162 0.000000847 0.000009028 20 1 0.000008105 -0.000005177 -0.000008683 21 6 -0.000011815 -0.000012657 0.000010667 22 1 0.000006329 -0.000004477 -0.000002705 23 1 -0.000001726 -0.000001701 0.000005438 24 1 0.000000116 0.000008657 -0.000000760 25 6 -0.000051648 0.000026735 0.000040520 26 1 -0.000003948 0.000004967 0.000007727 27 1 0.000003163 0.000000719 0.000002052 28 6 -0.000033474 0.000000765 0.000022064 29 1 -0.000007394 0.000000113 0.000002897 30 1 -0.000002770 -0.000000335 0.000001632 31 6 0.000000413 0.000000244 -0.000005275 32 1 0.000001171 -0.000001905 -0.000002597 33 6 -0.000007360 0.000005990 0.000007096 34 6 0.000005866 0.000021426 0.000012634 35 1 0.000003239 0.000004102 0.000001093 36 1 0.000001425 -0.000000644 -0.000002206 37 1 -0.000000114 0.000000900 0.000001263 38 6 -0.000006516 -0.000009806 -0.000009209 39 1 -0.000000632 -0.000001183 -0.000000966 40 1 -0.000001002 0.000000623 -0.000000664 41 6 -0.000003277 -0.000014384 -0.000007901 42 1 0.000000049 -0.000001338 -0.000000372 43 1 -0.000000438 -0.000001100 -0.000000715 44 6 -0.000003336 -0.000012103 -0.000000723 45 6 0.000003013 -0.000012754 0.000002493 46 1 0.000000707 -0.000001344 0.000000463 47 6 -0.000008776 -0.000006981 0.000001029 48 1 -0.000000734 -0.000000472 -0.000000035 49 1 -0.000000705 -0.000000344 -0.000000293 50 1 -0.000000770 -0.000000193 0.000000464 51 6 0.000006606 -0.000003371 0.000010642 52 1 0.000000495 -0.000000949 0.000001021 53 1 -0.000000081 -0.000000576 0.000000768 54 17 0.000054826 -0.000038618 0.000020708 55 7 -0.000057801 0.000125131 0.000009690 56 1 -0.000003583 0.000009575 0.000004732 57 1 -0.000003014 0.000007467 -0.000000728 58 1 -0.000004540 0.000012016 -0.000001043 59 1 0.000074773 -0.000069246 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136898 RMS 0.000028842 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 = 0.18375 NET REACTION COORDINATE UP TO THIS POINT = 0.55155 # 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 -0.629065 -2.194335 -0.860226 2 6 0 -2.651264 0.148257 0.328159 3 6 0 -3.095524 -1.049719 0.755896 4 6 0 -2.399819 -1.742051 1.897643 5 6 0 -1.468665 -2.895865 1.456083 6 6 0 -0.390420 -2.378883 0.519877 7 1 0 -1.823021 0.593123 0.877715 8 1 0 -1.808125 -1.017366 2.465360 9 1 0 -3.137531 -2.160245 2.592224 10 1 0 -1.000046 -3.328328 2.344656 11 1 0 -2.049681 -3.697917 0.992541 12 1 0 0.198497 -1.566208 0.953972 13 6 0 0.220295 -1.278920 -1.654095 14 1 0 0.938909 -1.882168 -2.226791 15 1 0 -0.385063 -0.757099 -2.401955 16 1 0 0.780197 -0.569666 -1.048129 17 6 0 -1.573397 -3.040174 -1.628574 18 1 0 -2.479507 -2.449997 -1.813833 19 1 0 -1.163897 -3.292963 -2.610108 20 1 0 -1.874322 -3.944351 -1.101287 21 6 0 -4.307585 -1.737914 0.194215 22 1 0 -5.154784 -1.614597 0.878806 23 1 0 -4.617861 -1.335526 -0.771896 24 1 0 -4.158172 -2.817503 0.087246 25 6 0 -3.210452 0.998981 -0.775879 26 1 0 -3.515579 0.378656 -1.627343 27 1 0 -4.130648 1.488659 -0.431877 28 6 0 -2.219641 2.073095 -1.266731 29 1 0 -1.279079 1.590761 -1.549477 30 1 0 -2.624843 2.513471 -2.184931 31 6 0 -0.875041 3.306977 0.483644 32 1 0 -0.818581 4.171361 1.145106 33 6 0 -1.974869 3.189740 -0.277932 34 6 0 -3.070057 4.218383 -0.200735 35 1 0 -4.034822 3.764306 0.051076 36 1 0 -2.856924 4.981212 0.550035 37 1 0 -3.202112 4.718627 -1.166689 38 6 0 0.304563 2.385776 0.561853 39 1 0 0.386616 2.012340 1.591936 40 1 0 0.161885 1.506461 -0.072133 41 6 0 1.640163 3.051629 0.172737 42 1 0 1.599674 3.339358 -0.881712 43 1 0 1.763489 3.975227 0.750098 44 6 0 2.808639 2.130398 0.426360 45 6 0 3.307072 1.390464 -0.580265 46 1 0 2.871610 1.508044 -1.570862 47 6 0 3.317295 2.111561 1.838288 48 1 0 3.833191 3.052332 2.060186 49 1 0 2.487532 2.040728 2.548293 50 1 0 4.005887 1.293420 2.049547 51 6 0 4.428726 0.427934 -0.494009 52 1 0 5.120469 0.519987 -1.330071 53 1 0 4.982872 0.471976 0.439711 54 17 0 3.835825 -1.315493 -0.616698 55 7 0 1.746175 -4.291729 0.624571 56 1 0 1.849069 -4.993644 -0.101680 57 1 0 2.593665 -3.730387 0.633446 58 1 0 1.691061 -4.779603 1.513013 59 1 0 0.460559 -3.242283 0.413403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2251406 0.1855680 0.1179767 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.3690540584 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000040 0.000072 -0.000039 Rot= 1.000000 -0.000028 -0.000010 -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) = -1298.95521485 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 0.11954052D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084343 -0.000054827 -0.000006762 2 6 -0.000058854 0.000027727 0.000048121 3 6 -0.000025155 0.000001027 0.000022749 4 6 0.000007400 -0.000012808 -0.000001514 5 6 0.000015705 0.000020158 -0.000046887 6 6 -0.000109148 0.000139138 -0.000078047 7 1 -0.000005170 0.000003269 0.000004186 8 1 0.000001174 -0.000000289 -0.000000730 9 1 0.000002995 0.000000424 -0.000002155 10 1 0.000001541 -0.000000595 -0.000000739 11 1 0.000001497 0.000001654 -0.000004404 12 1 0.000008161 -0.000004089 -0.000000782 13 6 0.000139511 -0.000074748 -0.000176605 14 1 -0.000101390 0.000085992 0.000060105 15 1 0.000089415 -0.000046935 0.000106276 16 1 -0.000020033 -0.000070491 -0.000064206 17 6 0.000026111 -0.000042350 -0.000042080 18 1 0.000025729 -0.000022497 0.000006356 19 1 -0.000004867 0.000000045 0.000012421 20 1 0.000009127 -0.000004219 -0.000011141 21 6 -0.000017352 -0.000017819 0.000017129 22 1 0.000008788 -0.000006188 -0.000004197 23 1 -0.000002014 -0.000002753 0.000008728 24 1 -0.000000313 0.000011851 -0.000000781 25 6 -0.000068510 0.000035149 0.000056725 26 1 -0.000006416 0.000004574 0.000007898 27 1 0.000000510 0.000002818 0.000004104 28 6 -0.000045387 0.000000090 0.000029103 29 1 -0.000007733 -0.000001033 0.000002991 30 1 -0.000003527 -0.000000585 0.000002068 31 6 0.000002096 -0.000000067 -0.000008236 32 1 0.000001740 -0.000001156 -0.000002536 33 6 -0.000009405 0.000007942 0.000008219 34 6 0.000008995 0.000028743 0.000014245 35 1 0.000002640 0.000004583 0.000001853 36 1 0.000002202 0.000000717 -0.000001797 37 1 0.000000013 0.000001145 0.000001232 38 6 -0.000008095 -0.000013971 -0.000013023 39 1 -0.000000787 -0.000001550 -0.000001212 40 1 -0.000001219 0.000000194 -0.000001027 41 6 -0.000003948 -0.000019568 -0.000010700 42 1 0.000000102 -0.000001790 -0.000000637 43 1 -0.000000540 -0.000001401 -0.000000942 44 6 -0.000004361 -0.000016439 -0.000000551 45 6 0.000004215 -0.000018335 0.000003763 46 1 0.000000841 -0.000001872 0.000000475 47 6 -0.000011351 -0.000008964 0.000001555 48 1 -0.000001008 -0.000000600 -0.000000091 49 1 -0.000001022 -0.000000412 -0.000000271 50 1 -0.000000878 -0.000000312 0.000000715 51 6 0.000009159 -0.000005223 0.000015394 52 1 0.000000822 -0.000001383 0.000001269 53 1 0.000000033 -0.000000781 0.000001314 54 17 0.000076768 -0.000057464 0.000031539 55 7 -0.000101756 0.000194222 0.000007804 56 1 -0.000006950 0.000012876 0.000004538 57 1 -0.000004743 0.000012313 -0.000001734 58 1 -0.000007754 0.000016209 0.000001269 59 1 0.000108049 -0.000099346 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194222 RMS 0.000039105 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 = 0.18368 NET REACTION COORDINATE UP TO THIS POINT = 0.73522 # 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 -0.623444 -2.198771 -0.862924 2 6 0 -2.655384 0.150130 0.331683 3 6 0 -3.097214 -1.049088 0.757491 4 6 0 -2.398989 -1.742620 1.897221 5 6 0 -1.467246 -2.895420 1.453206 6 6 0 -0.390493 -2.376640 0.516897 7 1 0 -1.827325 0.595352 0.881254 8 1 0 -1.807073 -1.018119 2.464977 9 1 0 -3.135094 -2.162442 2.592548 10 1 0 -0.998387 -3.328596 2.341401 11 1 0 -2.048411 -3.696974 0.989011 12 1 0 0.199602 -1.564528 0.950525 13 6 0 0.227369 -1.285334 -1.658304 14 1 0 0.935792 -1.887977 -2.243751 15 1 0 -0.382578 -0.753397 -2.395557 16 1 0 0.796521 -0.583250 -1.052532 17 6 0 -1.569674 -3.043803 -1.630567 18 1 0 -2.476826 -2.453830 -1.810650 19 1 0 -1.163737 -3.295128 -2.613748 20 1 0 -1.868695 -3.949027 -1.103932 21 6 0 -4.308360 -1.738850 0.195526 22 1 0 -5.155127 -1.619535 0.881347 23 1 0 -4.620650 -1.334712 -0.769197 24 1 0 -4.156443 -2.817787 0.085350 25 6 0 -3.215092 1.001268 -0.771838 26 1 0 -3.522559 0.381048 -1.622477 27 1 0 -4.133717 1.493137 -0.426822 28 6 0 -2.222798 2.073111 -1.264828 29 1 0 -1.283269 1.588783 -1.547670 30 1 0 -2.627927 2.513233 -2.183194 31 6 0 -0.874795 3.306951 0.483074 32 1 0 -0.816828 4.171775 1.143845 33 6 0 -1.975456 3.190329 -0.277379 34 6 0 -3.069362 4.220319 -0.199864 35 1 0 -4.034346 3.767569 0.053440 36 1 0 -2.854497 4.983595 0.549963 37 1 0 -3.201929 4.719820 -1.166135 38 6 0 0.304063 2.384738 0.560920 39 1 0 0.385943 2.010997 1.590918 40 1 0 0.160851 1.505656 -0.073297 41 6 0 1.639901 3.050309 0.172051 42 1 0 1.599770 3.337769 -0.882481 43 1 0 1.763095 3.974054 0.749210 44 6 0 2.808347 2.129278 0.426313 45 6 0 3.307334 1.389193 -0.579963 46 1 0 2.872235 1.506406 -1.570749 47 6 0 3.316554 2.110956 1.838402 48 1 0 3.832272 3.051866 2.060119 49 1 0 2.486524 2.040349 2.548112 50 1 0 4.005174 1.292976 2.050225 51 6 0 4.429389 0.427343 -0.492974 52 1 0 5.121445 0.519275 -1.328779 53 1 0 4.983034 0.471570 0.441024 54 17 0 3.837606 -1.316867 -0.615939 55 7 0 1.738958 -4.278928 0.625064 56 1 0 1.839209 -4.982020 -0.100511 57 1 0 2.586912 -3.718040 0.631633 58 1 0 1.683605 -4.764813 1.514640 59 1 0 0.468492 -3.242925 0.412087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2252449 0.1855127 0.1179825 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.3732520186 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000038 0.000071 -0.000044 Rot= 1.000000 -0.000019 -0.000007 -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) = -1298.95524141 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 0.12082757D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118606 -0.000083558 -0.000010897 2 6 -0.000076422 0.000036616 0.000065243 3 6 -0.000032570 0.000003124 0.000032043 4 6 0.000013681 -0.000016090 -0.000001728 5 6 0.000026416 0.000023360 -0.000060154 6 6 -0.000161079 0.000203360 -0.000095048 7 1 -0.000005048 0.000003117 0.000004386 8 1 0.000001689 -0.000000332 -0.000000811 9 1 0.000003624 0.000000026 -0.000001683 10 1 0.000002532 -0.000000904 0.000000146 11 1 0.000001761 0.000001629 -0.000005111 12 1 0.000011631 -0.000007863 -0.000000057 13 6 0.000174217 -0.000102202 -0.000218774 14 1 -0.000115524 0.000095556 0.000065227 15 1 0.000107051 -0.000054834 0.000129419 16 1 -0.000020355 -0.000082188 -0.000073736 17 6 0.000082785 -0.000065424 -0.000023409 18 1 -0.000025494 0.000014480 -0.000004751 19 1 0.000014588 -0.000009422 -0.000030215 20 1 0.000000457 -0.000029396 0.000009687 21 6 -0.000017797 -0.000022227 0.000025813 22 1 0.000006420 -0.000007006 -0.000001182 23 1 -0.000003051 -0.000001432 0.000008077 24 1 0.000001503 0.000008914 -0.000002154 25 6 -0.000088165 0.000043466 0.000075396 26 1 -0.000007778 0.000004694 0.000008735 27 1 -0.000000617 0.000003845 0.000005298 28 6 -0.000058516 -0.000001670 0.000037399 29 1 -0.000008186 -0.000001890 0.000003115 30 1 -0.000003984 -0.000000924 0.000002372 31 6 0.000003867 -0.000000266 -0.000011644 32 1 0.000002126 -0.000000849 -0.000002778 33 6 -0.000011576 0.000009530 0.000009571 34 6 0.000012394 0.000036245 0.000016288 35 1 0.000002697 0.000005054 0.000002230 36 1 0.000002710 0.000001239 -0.000002038 37 1 0.000000034 0.000001090 0.000001189 38 6 -0.000009743 -0.000018682 -0.000017204 39 1 -0.000000890 -0.000001790 -0.000001372 40 1 -0.000001244 -0.000000106 -0.000001211 41 6 -0.000004556 -0.000025062 -0.000013715 42 1 0.000000174 -0.000002116 -0.000000793 43 1 -0.000000581 -0.000001609 -0.000001097 44 6 -0.000005401 -0.000020988 -0.000000303 45 6 0.000005486 -0.000024471 0.000005241 46 1 0.000000927 -0.000002308 0.000000592 47 6 -0.000014092 -0.000010811 0.000002220 48 1 -0.000001159 -0.000000597 -0.000000120 49 1 -0.000001188 -0.000000378 -0.000000302 50 1 -0.000000887 -0.000000315 0.000000926 51 6 0.000011753 -0.000006654 0.000021125 52 1 0.000000945 -0.000001915 0.000001514 53 1 0.000000069 -0.000000997 0.000001731 54 17 0.000101709 -0.000080750 0.000044619 55 7 -0.000167968 0.000287534 -0.000000015 56 1 -0.000011406 0.000017466 0.000004799 57 1 -0.000007080 0.000017349 -0.000003374 58 1 -0.000012010 0.000021595 0.000002199 59 1 0.000162514 -0.000151264 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287534 RMS 0.000053110 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 = 0.18359 NET REACTION COORDINATE UP TO THIS POINT = 0.91881 # 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 -0.617797 -2.203378 -0.865220 2 6 0 -2.659134 0.151803 0.335010 3 6 0 -3.098704 -1.048509 0.759068 4 6 0 -2.398011 -1.743200 1.896855 5 6 0 -1.465674 -2.895104 1.450541 6 6 0 -0.390536 -2.374609 0.514004 7 1 0 -1.831128 0.597301 0.884460 8 1 0 -1.805850 -1.018849 2.464584 9 1 0 -3.132543 -2.164536 2.592952 10 1 0 -0.996671 -3.328860 2.338491 11 1 0 -2.047060 -3.696173 0.985805 12 1 0 0.201389 -1.563591 0.947288 13 6 0 0.234218 -1.291617 -1.662166 14 1 0 0.932350 -1.892994 -2.260605 15 1 0 -0.380388 -0.749298 -2.388178 16 1 0 0.812535 -0.596870 -1.056585 17 6 0 -1.566226 -3.047265 -1.632328 18 1 0 -2.474086 -2.456972 -1.807870 19 1 0 -1.163478 -3.297611 -2.616999 20 1 0 -1.864048 -3.953345 -1.106279 21 6 0 -4.309029 -1.739733 0.196898 22 1 0 -5.155306 -1.624384 0.884002 23 1 0 -4.623357 -1.333804 -0.766408 24 1 0 -4.154676 -2.818012 0.083444 25 6 0 -3.219265 1.003267 -0.768130 26 1 0 -3.528751 0.383090 -1.618009 27 1 0 -4.136489 1.497157 -0.422339 28 6 0 -2.225600 2.073009 -1.263089 29 1 0 -1.287011 1.586844 -1.545953 30 1 0 -2.630627 2.512857 -2.181645 31 6 0 -0.874542 3.306925 0.482510 32 1 0 -0.815228 4.172178 1.142613 33 6 0 -1.975945 3.190800 -0.276931 34 6 0 -3.068706 4.221994 -0.199172 35 1 0 -4.033866 3.770434 0.055530 36 1 0 -2.852276 4.985723 0.549749 37 1 0 -3.201770 4.720758 -1.165757 38 6 0 0.303641 2.383802 0.560085 39 1 0 0.385342 2.009823 1.590022 40 1 0 0.159972 1.504908 -0.074310 41 6 0 1.639694 3.049130 0.171445 42 1 0 1.599891 3.336334 -0.883165 43 1 0 1.762770 3.973011 0.748418 44 6 0 2.808103 2.128282 0.426293 45 6 0 3.307566 1.388018 -0.579659 46 1 0 2.872779 1.504865 -1.570609 47 6 0 3.315915 2.110447 1.838521 48 1 0 3.831456 3.051496 2.060055 49 1 0 2.485639 2.040053 2.547957 50 1 0 4.004577 1.292631 2.050873 51 6 0 4.429977 0.426819 -0.491973 52 1 0 5.122298 0.518526 -1.327569 53 1 0 4.983167 0.471181 0.442276 54 17 0 3.839244 -1.318220 -0.615179 55 7 0 1.730738 -4.265683 0.625103 56 1 0 1.827831 -4.969859 -0.099966 57 1 0 2.579289 -3.705417 0.629201 58 1 0 1.675065 -4.749597 1.515808 59 1 0 0.477638 -3.244918 0.410817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2253559 0.1854740 0.1179960 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.4306207874 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000038 0.000070 -0.000047 Rot= 1.000000 -0.000014 -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) = -1298.95527940 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 0.12211175D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159451 -0.000122530 -0.000018324 2 6 -0.000094759 0.000048797 0.000084806 3 6 -0.000040184 0.000001127 0.000044730 4 6 0.000024570 -0.000021367 -0.000002100 5 6 0.000043055 0.000023403 -0.000078207 6 6 -0.000234213 0.000290908 -0.000113243 7 1 -0.000005070 0.000002710 0.000004721 8 1 0.000002656 -0.000000626 -0.000001076 9 1 0.000004291 -0.000000651 -0.000000932 10 1 0.000003139 -0.000001689 0.000001409 11 1 0.000002352 0.000001465 -0.000006017 12 1 0.000014969 -0.000013332 -0.000000299 13 6 0.000207358 -0.000139729 -0.000253888 14 1 -0.000114907 0.000090574 0.000056410 15 1 0.000112156 -0.000055373 0.000143384 16 1 -0.000006231 -0.000081775 -0.000070292 17 6 0.000079143 -0.000086285 -0.000045712 18 1 0.000004511 -0.000005363 -0.000006651 19 1 0.000006318 -0.000009207 -0.000005216 20 1 0.000002233 -0.000016182 -0.000001752 21 6 -0.000021854 -0.000029208 0.000037899 22 1 0.000008159 -0.000008912 -0.000001150 23 1 -0.000003390 -0.000001893 0.000011153 24 1 0.000001434 0.000011354 -0.000002117 25 6 -0.000108225 0.000051578 0.000097284 26 1 -0.000009506 0.000003540 0.000008536 27 1 -0.000003269 0.000005592 0.000007153 28 6 -0.000071995 -0.000004766 0.000047083 29 1 -0.000008110 -0.000003036 0.000003121 30 1 -0.000004364 -0.000001450 0.000002676 31 6 0.000006327 -0.000000393 -0.000015302 32 1 0.000002519 -0.000000087 -0.000002740 33 6 -0.000013665 0.000010758 0.000010897 34 6 0.000016318 0.000043283 0.000017703 35 1 0.000002006 0.000005025 0.000002792 36 1 0.000003306 0.000002322 -0.000001770 37 1 0.000000069 0.000000929 0.000000888 38 6 -0.000011233 -0.000023817 -0.000021391 39 1 -0.000000943 -0.000001904 -0.000001419 40 1 -0.000001195 -0.000000711 -0.000001382 41 6 -0.000005052 -0.000030450 -0.000016551 42 1 0.000000243 -0.000002396 -0.000000947 43 1 -0.000000559 -0.000001718 -0.000001200 44 6 -0.000006513 -0.000025460 0.000000189 45 6 0.000006476 -0.000031223 0.000006930 46 1 0.000000907 -0.000002812 0.000000721 47 6 -0.000016681 -0.000012253 0.000002978 48 1 -0.000001289 -0.000000529 -0.000000165 49 1 -0.000001339 -0.000000298 -0.000000314 50 1 -0.000000794 -0.000000293 0.000001136 51 6 0.000014127 -0.000007612 0.000027746 52 1 0.000000992 -0.000002566 0.000001687 53 1 0.000000115 -0.000001178 0.000002200 54 17 0.000128614 -0.000110047 0.000060321 55 7 -0.000272727 0.000419764 -0.000019058 56 1 -0.000017970 0.000023683 0.000004409 57 1 -0.000010454 0.000024958 -0.000006081 58 1 -0.000018620 0.000028076 0.000004355 59 1 0.000247294 -0.000230723 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419764 RMS 0.000070722 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 = 0.18342 NET REACTION COORDINATE UP TO THIS POINT = 1.10224 # 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 -0.612160 -2.208128 -0.866948 2 6 0 -2.662410 0.153202 0.338044 3 6 0 -3.099928 -1.048049 0.760550 4 6 0 -2.396853 -1.743838 1.896508 5 6 0 -1.463894 -2.895012 1.448143 6 6 0 -0.390478 -2.372926 0.511260 7 1 0 -1.834294 0.598855 0.887219 8 1 0 -1.804439 -1.019591 2.464145 9 1 0 -3.129880 -2.166546 2.593385 10 1 0 -0.994935 -3.329178 2.336050 11 1 0 -2.045574 -3.695611 0.982991 12 1 0 0.204098 -1.563683 0.944375 13 6 0 0.240708 -1.297612 -1.665569 14 1 0 0.928069 -1.897022 -2.277924 15 1 0 -0.378944 -0.744148 -2.379181 16 1 0 0.828610 -0.610711 -1.060107 17 6 0 -1.563129 -3.050447 -1.633804 18 1 0 -2.470240 -2.458876 -1.807696 19 1 0 -1.162042 -3.301936 -2.618697 20 1 0 -1.861978 -3.956260 -1.107869 21 6 0 -4.309588 -1.740561 0.198295 22 1 0 -5.155316 -1.628952 0.886682 23 1 0 -4.625876 -1.332908 -0.763625 24 1 0 -4.152984 -2.818187 0.081639 25 6 0 -3.222898 1.004946 -0.764804 26 1 0 -3.534125 0.384775 -1.613999 27 1 0 -4.138890 1.500664 -0.418412 28 6 0 -2.228008 2.072805 -1.261539 29 1 0 -1.290248 1.585001 -1.544371 30 1 0 -2.632930 2.512372 -2.180289 31 6 0 -0.874289 3.306902 0.481979 32 1 0 -0.813807 4.172561 1.141458 33 6 0 -1.976333 3.191152 -0.276579 34 6 0 -3.068105 4.223387 -0.198636 35 1 0 -4.033391 3.772869 0.057377 36 1 0 -2.850276 4.987577 0.549418 37 1 0 -3.201665 4.721427 -1.165528 38 6 0 0.303299 2.382980 0.559369 39 1 0 0.384821 2.008828 1.589267 40 1 0 0.159261 1.504228 -0.075150 41 6 0 1.639535 3.048121 0.170936 42 1 0 1.600020 3.335085 -0.883746 43 1 0 1.762504 3.972123 0.747742 44 6 0 2.807906 2.127438 0.426297 45 6 0 3.307760 1.386986 -0.579369 46 1 0 2.873224 1.503468 -1.570452 47 6 0 3.315383 2.110044 1.838640 48 1 0 3.830747 3.051227 2.060005 49 1 0 2.484880 2.039836 2.547823 50 1 0 4.004102 1.292389 2.051471 51 6 0 4.430470 0.426398 -0.491034 52 1 0 5.123003 0.517752 -1.326475 53 1 0 4.983255 0.470823 0.443438 54 17 0 3.840672 -1.319513 -0.614457 55 7 0 1.721498 -4.252069 0.624652 56 1 0 1.814820 -4.957185 -0.100140 57 1 0 2.570763 -3.692559 0.626094 58 1 0 1.665372 -4.734019 1.516485 59 1 0 0.488605 -3.248842 0.409711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2254724 0.1854555 0.1180179 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.5470846825 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000034 0.000067 -0.000052 Rot= 1.000000 -0.000011 -0.000008 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95533486 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 0.12336075D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225250 -0.000185972 -0.000017953 2 6 -0.000116740 0.000057679 0.000110778 3 6 -0.000046133 0.000002011 0.000059306 4 6 0.000043960 -0.000031494 -0.000004263 5 6 0.000072410 0.000018878 -0.000098718 6 6 -0.000354871 0.000430269 -0.000134481 7 1 -0.000004415 0.000002003 0.000004462 8 1 0.000004145 -0.000000974 -0.000001568 9 1 0.000005136 -0.000001169 0.000000133 10 1 0.000004366 -0.000002821 0.000004556 11 1 0.000003149 0.000000736 -0.000006045 12 1 0.000021605 -0.000024519 0.000000458 13 6 0.000272399 -0.000179762 -0.000337978 14 1 -0.000154114 0.000126371 0.000084080 15 1 0.000155182 -0.000080521 0.000197403 16 1 -0.000013028 -0.000106977 -0.000093366 17 6 0.000157081 -0.000125785 -0.000022735 18 1 -0.000058684 0.000042442 -0.000022279 19 1 0.000029326 -0.000024287 -0.000056216 20 1 -0.000011755 -0.000039507 0.000023131 21 6 -0.000021038 -0.000037544 0.000054924 22 1 0.000006362 -0.000009873 0.000002312 23 1 -0.000004412 -0.000000214 0.000011129 24 1 0.000003610 0.000008612 -0.000004000 25 6 -0.000133182 0.000059770 0.000124582 26 1 -0.000009233 0.000002856 0.000008589 27 1 -0.000004080 0.000005843 0.000007563 28 6 -0.000088109 -0.000009937 0.000059267 29 1 -0.000007337 -0.000003948 0.000002944 30 1 -0.000004026 -0.000002039 0.000002660 31 6 0.000009420 -0.000000438 -0.000020065 32 1 0.000002619 0.000000488 -0.000002608 33 6 -0.000015621 0.000011293 0.000012240 34 6 0.000021176 0.000050871 0.000019599 35 1 0.000001821 0.000004452 0.000002936 36 1 0.000003467 0.000002648 -0.000002008 37 1 -0.000000054 0.000000260 0.000000493 38 6 -0.000012721 -0.000029798 -0.000026044 39 1 -0.000000908 -0.000001805 -0.000001305 40 1 -0.000000973 -0.000000855 -0.000001076 41 6 -0.000005429 -0.000036152 -0.000019637 42 1 0.000000306 -0.000002329 -0.000000889 43 1 -0.000000475 -0.000001575 -0.000001061 44 6 -0.000007727 -0.000029708 0.000001070 45 6 0.000007477 -0.000038658 0.000008692 46 1 0.000000728 -0.000003033 0.000000927 47 6 -0.000019609 -0.000013326 0.000003915 48 1 -0.000001274 -0.000000282 -0.000000187 49 1 -0.000001290 -0.000000087 -0.000000355 50 1 -0.000000461 -0.000000095 0.000001264 51 6 0.000016210 -0.000006338 0.000036300 52 1 0.000000657 -0.000003522 0.000001604 53 1 0.000000018 -0.000001444 0.000002510 54 17 0.000158456 -0.000150443 0.000079557 55 7 -0.000450426 0.000627548 -0.000055176 56 1 -0.000027934 0.000031470 0.000002856 57 1 -0.000014390 0.000034438 -0.000010620 58 1 -0.000028397 0.000036034 0.000006436 59 1 0.000392505 -0.000369738 0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627548 RMS 0.000103521 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 = 0.18321 NET REACTION COORDINATE UP TO THIS POINT = 1.28544 # 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 -0.606436 -2.213128 -0.868028 2 6 0 -2.665200 0.154333 0.340756 3 6 0 -3.100887 -1.047676 0.761907 4 6 0 -2.395520 -1.744546 1.896143 5 6 0 -1.461896 -2.895201 1.446004 6 6 0 -0.390239 -2.371707 0.508674 7 1 0 -1.836826 0.600028 0.889518 8 1 0 -1.802836 -1.020367 2.463628 9 1 0 -3.127107 -2.168486 2.593811 10 1 0 -0.993291 -3.329630 2.334134 11 1 0 -2.043982 -3.695296 0.980508 12 1 0 0.207935 -1.565048 0.941851 13 6 0 0.246691 -1.303179 -1.668437 14 1 0 0.923849 -1.899584 -2.294174 15 1 0 -0.377837 -0.739012 -2.369371 16 1 0 0.843457 -0.623811 -1.063201 17 6 0 -1.560423 -3.053314 -1.634956 18 1 0 -2.466532 -2.459839 -1.807691 19 1 0 -1.160675 -3.306266 -2.620066 20 1 0 -1.860987 -3.958811 -1.109228 21 6 0 -4.310003 -1.741333 0.199643 22 1 0 -5.155103 -1.633527 0.889423 23 1 0 -4.628327 -1.331820 -0.760808 24 1 0 -4.151188 -2.818288 0.079584 25 6 0 -3.225954 1.006314 -0.761910 26 1 0 -3.538629 0.386126 -1.610505 27 1 0 -4.140883 1.503673 -0.415097 28 6 0 -2.229991 2.072522 -1.260208 29 1 0 -1.292957 1.583278 -1.542974 30 1 0 -2.634818 2.511820 -2.179142 31 6 0 -0.874039 3.306891 0.481496 32 1 0 -0.812581 4.172924 1.140407 33 6 0 -1.976608 3.191393 -0.276327 34 6 0 -3.067556 4.224502 -0.198243 35 1 0 -4.032910 3.774874 0.059021 36 1 0 -2.848479 4.989169 0.548971 37 1 0 -3.201634 4.721824 -1.165435 38 6 0 0.303038 2.382286 0.558783 39 1 0 0.384378 2.008005 1.588658 40 1 0 0.158703 1.503640 -0.075816 41 6 0 1.639424 3.047298 0.170532 42 1 0 1.600150 3.334033 -0.884215 43 1 0 1.762299 3.971404 0.747192 44 6 0 2.807757 2.126766 0.426326 45 6 0 3.307919 1.386131 -0.579107 46 1 0 2.873570 1.502248 -1.570288 47 6 0 3.314952 2.109738 1.838760 48 1 0 3.830134 3.051050 2.059988 49 1 0 2.484236 2.039681 2.547701 50 1 0 4.003741 1.292241 2.052018 51 6 0 4.430857 0.426113 -0.490168 52 1 0 5.123552 0.516945 -1.325511 53 1 0 4.983282 0.470492 0.444503 54 17 0 3.841841 -1.320722 -0.613802 55 7 0 1.711274 -4.238182 0.623733 56 1 0 1.799948 -4.944068 -0.101067 57 1 0 2.561403 -3.679587 0.622232 58 1 0 1.654479 -4.718097 1.516740 59 1 0 0.502396 -3.255516 0.409050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2255921 0.1854595 0.1180481 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.7222021300 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000029 0.000062 -0.000050 Rot= 1.000000 -0.000010 -0.000009 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95542047 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 0.12450457D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325181 -0.000287145 0.000000529 2 6 -0.000144359 0.000074453 0.000144779 3 6 -0.000052099 -0.000006594 0.000081100 4 6 0.000079608 -0.000049310 -0.000011390 5 6 0.000125612 0.000001149 -0.000133927 6 6 -0.000555229 0.000653666 -0.000172973 7 1 -0.000002657 0.000000214 0.000003016 8 1 0.000006581 -0.000001653 -0.000002726 9 1 0.000005900 -0.000001214 0.000000657 10 1 0.000003727 -0.000005401 0.000010932 11 1 0.000004026 -0.000001036 -0.000005218 12 1 0.000030508 -0.000044979 0.000000613 13 6 0.000324859 -0.000264228 -0.000325546 14 1 -0.000108528 0.000075319 0.000023860 15 1 0.000113094 -0.000044821 0.000176705 16 1 0.000025557 -0.000076759 -0.000054234 17 6 0.000137546 -0.000154760 -0.000061581 18 1 0.000007193 0.000001244 -0.000025690 19 1 0.000011144 -0.000022214 -0.000000259 20 1 -0.000013170 -0.000010045 0.000000709 21 6 -0.000025298 -0.000052433 0.000079269 22 1 0.000011913 -0.000011828 0.000000629 23 1 -0.000003764 -0.000001008 0.000016399 24 1 0.000002873 0.000015254 -0.000004261 25 6 -0.000165289 0.000071055 0.000162091 26 1 -0.000006253 0.000000553 0.000006821 27 1 -0.000003882 0.000004483 0.000006242 28 6 -0.000106777 -0.000018452 0.000075607 29 1 -0.000005547 -0.000004184 0.000002543 30 1 -0.000002538 -0.000002766 0.000001981 31 6 0.000014302 0.000000345 -0.000026186 32 1 0.000001935 0.000001155 -0.000002018 33 6 -0.000017291 0.000011477 0.000013051 34 6 0.000028345 0.000059951 0.000021898 35 1 0.000001704 0.000002563 0.000002479 36 1 0.000002856 0.000002032 -0.000002647 37 1 -0.000000543 -0.000001251 -0.000000199 38 6 -0.000014636 -0.000037909 -0.000032008 39 1 -0.000000587 -0.000000932 -0.000000643 40 1 -0.000000267 -0.000000886 -0.000000238 41 6 -0.000005930 -0.000041899 -0.000022785 42 1 0.000000307 -0.000001555 -0.000000466 43 1 -0.000000117 -0.000000739 -0.000000504 44 6 -0.000009380 -0.000033454 0.000002209 45 6 0.000008637 -0.000046433 0.000010544 46 1 0.000000183 -0.000002625 0.000001152 47 6 -0.000023562 -0.000013959 0.000005177 48 1 -0.000000959 0.000000271 -0.000000115 49 1 -0.000000891 0.000000290 -0.000000438 50 1 0.000000248 0.000000391 0.000001085 51 6 0.000017475 -0.000002060 0.000048216 52 1 -0.000000313 -0.000004565 0.000000958 53 1 -0.000000299 -0.000001447 0.000002303 54 17 0.000190624 -0.000209845 0.000103165 55 7 -0.000757429 0.000968227 -0.000121320 56 1 -0.000040900 0.000040877 0.000001908 57 1 -0.000018593 0.000044698 -0.000017919 58 1 -0.000040908 0.000043660 0.000008521 59 1 0.000646060 -0.000612942 0.000008141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968227 RMS 0.000150034 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 = 0.18270 NET REACTION COORDINATE UP TO THIS POINT = 1.46814 # 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 -0.600692 -2.218304 -0.868184 2 6 0 -2.667430 0.155166 0.343021 3 6 0 -3.101569 -1.047402 0.763040 4 6 0 -2.394079 -1.745297 1.895726 5 6 0 -1.459709 -2.895728 1.444171 6 6 0 -0.389810 -2.371077 0.506308 7 1 0 -1.838639 0.600756 0.891235 8 1 0 -1.801122 -1.021144 2.463006 9 1 0 -3.124346 -2.170300 2.594162 10 1 0 -0.991993 -3.330270 2.332925 11 1 0 -2.042371 -3.695230 0.978382 12 1 0 0.213276 -1.568149 0.939892 13 6 0 0.251917 -1.308026 -1.670643 14 1 0 0.917802 -1.900571 -2.312009 15 1 0 -0.378595 -0.731647 -2.356804 16 1 0 0.858726 -0.637162 -1.065480 17 6 0 -1.558313 -3.055641 -1.635705 18 1 0 -2.462214 -2.459672 -1.809749 19 1 0 -1.158506 -3.311650 -2.619933 20 1 0 -1.862299 -3.960147 -1.110171 21 6 0 -4.310299 -1.742000 0.200855 22 1 0 -5.154737 -1.637727 0.891975 23 1 0 -4.630516 -1.330724 -0.758181 24 1 0 -4.149484 -2.818283 0.077502 25 6 0 -3.228341 1.007339 -0.759577 26 1 0 -3.542093 0.387104 -1.607683 27 1 0 -4.142430 1.506088 -0.412562 28 6 0 -2.231499 2.072202 -1.259153 29 1 0 -1.295055 1.581781 -1.541806 30 1 0 -2.636240 2.511263 -2.178251 31 6 0 -0.873815 3.306899 0.481081 32 1 0 -0.811598 4.173256 1.139510 33 6 0 -1.976780 3.191535 -0.276183 34 6 0 -3.067094 4.225320 -0.197995 35 1 0 -4.032456 3.776394 0.060398 36 1 0 -2.846970 4.990454 0.548449 37 1 0 -3.201683 4.721968 -1.165464 38 6 0 0.302846 2.381732 0.558335 39 1 0 0.384006 2.007380 1.588206 40 1 0 0.158299 1.503148 -0.076289 41 6 0 1.639348 3.046685 0.170241 42 1 0 1.600266 3.333205 -0.884565 43 1 0 1.762149 3.970876 0.746779 44 6 0 2.807644 2.126289 0.426372 45 6 0 3.308037 1.385491 -0.578888 46 1 0 2.873798 1.501236 -1.570127 47 6 0 3.314618 2.109537 1.838871 48 1 0 3.829613 3.050967 2.060006 49 1 0 2.483700 2.039587 2.547581 50 1 0 4.003494 1.292192 2.052492 51 6 0 4.431134 0.426016 -0.489404 52 1 0 5.123922 0.516124 -1.324723 53 1 0 4.983261 0.470233 0.445434 54 17 0 3.842713 -1.321800 -0.613242 55 7 0 1.700498 -4.224540 0.622451 56 1 0 1.783480 -4.930867 -0.102816 57 1 0 2.551632 -3.666977 0.617760 58 1 0 1.642646 -4.702409 1.516643 59 1 0 0.520901 -3.266468 0.409261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2257095 0.1854847 0.1180843 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.9365458331 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000016 0.000048 -0.000053 Rot= 1.000000 -0.000011 -0.000010 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95556371 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12567576D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529611 -0.000488575 0.000029195 2 6 -0.000185625 0.000086878 0.000196848 3 6 -0.000056033 -0.000004918 0.000106849 4 6 0.000145629 -0.000085279 -0.000030764 5 6 0.000222420 -0.000038783 -0.000182383 6 6 -0.000865378 0.000996674 -0.000203120 7 1 0.000002007 -0.000003124 -0.000000910 8 1 0.000010369 -0.000002736 -0.000004909 9 1 0.000006741 -0.000001495 0.000002189 10 1 0.000003065 -0.000009495 0.000020211 11 1 0.000005540 -0.000004166 -0.000003659 12 1 0.000052226 -0.000085101 0.000002955 13 6 0.000486263 -0.000342376 -0.000537584 14 1 -0.000239892 0.000214987 0.000145457 15 1 0.000236119 -0.000127884 0.000323928 16 1 -0.000022132 -0.000147242 -0.000127812 17 6 0.000217805 -0.000214606 -0.000036075 18 1 -0.000036874 0.000045135 -0.000043213 19 1 0.000027026 -0.000041982 -0.000033281 20 1 -0.000037106 -0.000010830 0.000016840 21 6 -0.000020075 -0.000065484 0.000115455 22 1 0.000006461 -0.000011522 0.000008265 23 1 -0.000004917 0.000004204 0.000011949 24 1 0.000006712 0.000007548 -0.000008290 25 6 -0.000205453 0.000084041 0.000210533 26 1 -0.000000053 -0.000002937 0.000002169 27 1 -0.000003658 0.000002490 0.000002493 28 6 -0.000130231 -0.000030156 0.000096440 29 1 -0.000000661 -0.000004173 0.000000874 30 1 0.000000649 -0.000003226 0.000000447 31 6 0.000020992 0.000002291 -0.000035200 32 1 0.000000719 0.000001859 -0.000000583 33 6 -0.000017155 0.000011120 0.000012836 34 6 0.000038808 0.000069874 0.000024454 35 1 0.000000848 -0.000001222 0.000001890 36 1 0.000001788 0.000001423 -0.000002630 37 1 -0.000001342 -0.000003450 -0.000001472 38 6 -0.000017020 -0.000048164 -0.000038337 39 1 -0.000000229 0.000000192 0.000000321 40 1 0.000000910 -0.000000813 0.000001201 41 6 -0.000006753 -0.000048098 -0.000026184 42 1 0.000000165 -0.000000135 0.000000348 43 1 0.000000240 0.000000583 0.000000557 44 6 -0.000011735 -0.000035327 0.000004444 45 6 0.000009920 -0.000053914 0.000011447 46 1 -0.000000725 -0.000001532 0.000001377 47 6 -0.000028640 -0.000013772 0.000006581 48 1 -0.000000489 0.000001111 0.000000000 49 1 -0.000000244 0.000000778 -0.000000725 50 1 0.000001432 0.000001148 0.000000671 51 6 0.000018331 0.000013701 0.000065669 52 1 -0.000002119 -0.000006404 -0.000000476 53 1 -0.000000880 -0.000001583 0.000001825 54 17 0.000225462 -0.000304127 0.000133973 55 7 -0.001334313 0.001584678 -0.000244145 56 1 -0.000066086 0.000054019 -0.000005577 57 1 -0.000020365 0.000059834 -0.000029561 58 1 -0.000063184 0.000054183 0.000013874 59 1 0.001101111 -0.001054121 0.000022327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584678 RMS 0.000245112 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 = 0.18209 NET REACTION COORDINATE UP TO THIS POINT = 1.65023 # 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 -0.594957 -2.223637 -0.867420 2 6 0 -2.669191 0.155752 0.344847 3 6 0 -3.102071 -1.047141 0.763944 4 6 0 -2.392646 -1.746030 1.895270 5 6 0 -1.457381 -2.896525 1.442584 6 6 0 -0.389165 -2.371021 0.504056 7 1 0 -1.839979 0.601187 0.892531 8 1 0 -1.799376 -1.021886 2.462287 9 1 0 -3.121633 -2.172029 2.594477 10 1 0 -0.991223 -3.331121 2.332404 11 1 0 -2.040816 -3.695251 0.976405 12 1 0 0.220470 -1.573237 0.938411 13 6 0 0.256224 -1.312061 -1.672359 14 1 0 0.911967 -1.899442 -2.327463 15 1 0 -0.379229 -0.724814 -2.343972 16 1 0 0.872010 -0.649071 -1.067808 17 6 0 -1.556836 -3.057427 -1.636127 18 1 0 -2.458388 -2.458769 -1.812166 19 1 0 -1.156433 -3.316837 -2.619361 20 1 0 -1.864621 -3.961118 -1.111150 21 6 0 -4.310505 -1.742570 0.201881 22 1 0 -5.154185 -1.642151 0.894562 23 1 0 -4.632802 -1.329306 -0.755584 24 1 0 -4.147570 -2.818147 0.074859 25 6 0 -3.230187 1.008136 -0.757730 26 1 0 -3.545044 0.387924 -1.605369 27 1 0 -4.143480 1.508237 -0.410436 28 6 0 -2.232604 2.071874 -1.258375 29 1 0 -1.296705 1.580405 -1.540913 30 1 0 -2.637342 2.510763 -2.177567 31 6 0 -0.873611 3.306928 0.480731 32 1 0 -0.810766 4.173592 1.138718 33 6 0 -1.976857 3.191599 -0.276135 34 6 0 -3.066678 4.225931 -0.197843 35 1 0 -4.032001 3.777658 0.061753 36 1 0 -2.845516 4.991593 0.547792 37 1 0 -3.201839 4.721895 -1.165589 38 6 0 0.302703 2.381284 0.557997 39 1 0 0.383665 2.006838 1.587855 40 1 0 0.157969 1.502756 -0.076635 41 6 0 1.639300 3.046229 0.170037 42 1 0 1.600371 3.332484 -0.884838 43 1 0 1.762046 3.970502 0.746442 44 6 0 2.807569 2.125970 0.426431 45 6 0 3.308140 1.385040 -0.578718 46 1 0 2.873931 1.500332 -1.569975 47 6 0 3.314352 2.109401 1.838981 48 1 0 3.829136 3.050945 2.060083 49 1 0 2.483203 2.039518 2.547421 50 1 0 4.003316 1.292198 2.052945 51 6 0 4.431333 0.426120 -0.488711 52 1 0 5.124192 0.515222 -1.324044 53 1 0 4.983170 0.470004 0.446302 54 17 0 3.843294 -1.322733 -0.612788 55 7 0 1.689599 -4.211422 0.620973 56 1 0 1.765166 -4.917727 -0.105369 57 1 0 2.541590 -3.654537 0.612558 58 1 0 1.629763 -4.686623 1.516645 59 1 0 0.547071 -3.283847 0.411016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2258207 0.1855257 0.1181237 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.1723171852 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000010 0.000023 -0.000044 Rot= 1.000000 -0.000011 -0.000010 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95583547 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12650568D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000918568 -0.000874334 0.000218954 2 6 -0.000257525 0.000117682 0.000276225 3 6 -0.000071748 -0.000012568 0.000155347 4 6 0.000269396 -0.000146279 -0.000077190 5 6 0.000433172 -0.000131104 -0.000288328 6 6 -0.001509838 0.001674439 -0.000332419 7 1 0.000017286 -0.000013644 -0.000014908 8 1 0.000012453 -0.000001967 -0.000008079 9 1 0.000002849 0.000003727 -0.000000691 10 1 -0.000009148 -0.000018180 0.000046495 11 1 0.000002760 -0.000009349 0.000005057 12 1 0.000090216 -0.000168822 0.000010286 13 6 0.000623418 -0.000573106 -0.000351518 14 1 -0.000075936 0.000053275 -0.000063212 15 1 0.000036444 0.000038776 0.000197942 16 1 0.000035880 -0.000040034 -0.000004753 17 6 0.000208088 -0.000257315 -0.000053956 18 1 0.000013890 0.000025030 -0.000063333 19 1 0.000010171 -0.000039266 0.000025991 20 1 -0.000067898 0.000027015 0.000001016 21 6 -0.000031860 -0.000105232 0.000173237 22 1 0.000023315 -0.000010161 -0.000003193 23 1 -0.000001272 0.000004605 0.000018269 24 1 0.000004448 0.000026813 -0.000013882 25 6 -0.000285918 0.000120648 0.000298831 26 1 0.000022444 -0.000007379 -0.000009935 27 1 0.000012092 -0.000011994 -0.000014034 28 6 -0.000166572 -0.000053673 0.000125699 29 1 0.000010588 0.000001783 -0.000004758 30 1 0.000010839 -0.000002045 -0.000005722 31 6 0.000033990 0.000008711 -0.000051085 32 1 -0.000005330 0.000000969 0.000003125 33 6 -0.000014954 0.000008465 0.000007826 34 6 0.000062970 0.000093089 0.000033713 35 1 0.000002629 -0.000010456 -0.000001823 36 1 -0.000003504 -0.000006165 -0.000006458 37 1 -0.000004590 -0.000010121 -0.000003433 38 6 -0.000023871 -0.000069995 -0.000052110 39 1 0.000001468 0.000004432 0.000003708 40 1 0.000004120 0.000002138 0.000005717 41 6 -0.000009301 -0.000059593 -0.000032831 42 1 -0.000000492 0.000004749 0.000003065 43 1 0.000001779 0.000005488 0.000003482 44 6 -0.000015548 -0.000035316 0.000007057 45 6 0.000015571 -0.000060386 0.000010123 46 1 -0.000003505 0.000003425 0.000001429 47 6 -0.000040639 -0.000013927 0.000009135 48 1 0.000001795 0.000003196 0.000000717 49 1 0.000002327 0.000001937 -0.000001583 50 1 0.000004295 0.000003136 -0.000001495 51 6 0.000020095 0.000057258 0.000102338 52 1 -0.000006551 -0.000007676 -0.000005226 53 1 -0.000002683 -0.000000252 -0.000001933 54 17 0.000255898 -0.000472491 0.000171995 55 7 -0.002464444 0.002784184 -0.000474650 56 1 -0.000079262 0.000043966 -0.000009400 57 1 0.000011665 0.000047959 -0.000045724 58 1 -0.000071854 0.000037563 0.000017044 59 1 0.002047325 -0.001981630 0.000063841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784184 RMS 0.000420714 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 = 0.18098 NET REACTION COORDINATE UP TO THIS POINT = 1.83121 # 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 -0.589714 -2.228632 -0.865467 2 6 0 -2.670433 0.156078 0.346121 3 6 0 -3.102439 -1.046850 0.764549 4 6 0 -2.391536 -1.746578 1.894888 5 6 0 -1.455202 -2.897434 1.441338 6 6 0 -0.389080 -2.370951 0.501802 7 1 0 -1.840720 0.601222 0.893236 8 1 0 -1.797870 -1.022442 2.461559 9 1 0 -3.119393 -2.173415 2.594794 10 1 0 -0.991384 -3.331927 2.332837 11 1 0 -2.039666 -3.695209 0.974744 12 1 0 0.229659 -1.580654 0.937625 13 6 0 0.259363 -1.314857 -1.673522 14 1 0 0.904312 -1.896752 -2.344507 15 1 0 -0.381933 -0.715336 -2.329092 16 1 0 0.885205 -0.660355 -1.069463 17 6 0 -1.556246 -3.058440 -1.636300 18 1 0 -2.455311 -2.457820 -1.815805 19 1 0 -1.154137 -3.321871 -2.617885 20 1 0 -1.867891 -3.961573 -1.112359 21 6 0 -4.310654 -1.742969 0.202617 22 1 0 -5.153597 -1.646076 0.896696 23 1 0 -4.634775 -1.327965 -0.753396 24 1 0 -4.145785 -2.817822 0.072180 25 6 0 -3.231399 1.008660 -0.756522 26 1 0 -3.547065 0.388491 -1.603772 27 1 0 -4.144084 1.509888 -0.409073 28 6 0 -2.233286 2.071602 -1.257911 29 1 0 -1.297861 1.579263 -1.540284 30 1 0 -2.638065 2.510394 -2.177140 31 6 0 -0.873467 3.306985 0.480465 32 1 0 -0.810176 4.173897 1.138104 33 6 0 -1.976873 3.191609 -0.276184 34 6 0 -3.066374 4.226312 -0.197804 35 1 0 -4.031602 3.778531 0.062853 36 1 0 -2.844344 4.992488 0.547090 37 1 0 -3.202058 4.721657 -1.165799 38 6 0 0.302595 2.380966 0.557766 39 1 0 0.383358 2.006445 1.587617 40 1 0 0.157713 1.502465 -0.076817 41 6 0 1.639272 3.045953 0.169913 42 1 0 1.600463 3.331915 -0.885034 43 1 0 1.762007 3.970293 0.746195 44 6 0 2.807511 2.125808 0.426493 45 6 0 3.308223 1.384777 -0.578609 46 1 0 2.873951 1.499544 -1.569831 47 6 0 3.314156 2.109338 1.839070 48 1 0 3.828721 3.050988 2.060177 49 1 0 2.482766 2.039502 2.547228 50 1 0 4.003224 1.292272 2.053345 51 6 0 4.431455 0.426434 -0.488137 52 1 0 5.124306 0.514217 -1.323570 53 1 0 4.983057 0.469835 0.447027 54 17 0 3.843611 -1.323456 -0.612452 55 7 0 1.680103 -4.200408 0.619575 56 1 0 1.746728 -4.905849 -0.108762 57 1 0 2.532617 -3.643405 0.607299 58 1 0 1.616786 -4.672357 1.516990 59 1 0 0.587426 -3.312758 0.415413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2259106 0.1855693 0.1181581 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.3541116403 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.80D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000073 -0.000039 -0.000039 Rot= 1.000000 -0.000012 -0.000011 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95644432 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12731119D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001835233 -0.001750899 0.000720207 2 6 -0.000386514 0.000144280 0.000408996 3 6 -0.000126998 0.000040268 0.000229101 4 6 0.000452487 -0.000239871 -0.000145697 5 6 0.000853876 -0.000307356 -0.000498238 6 6 -0.002773655 0.002953832 -0.000603264 7 1 0.000042870 -0.000031590 -0.000038846 8 1 0.000009076 0.000003292 -0.000011439 9 1 -0.000014331 0.000013600 0.000002277 10 1 -0.000037229 -0.000030783 0.000090635 11 1 -0.000010492 -0.000013097 0.000014424 12 1 0.000188413 -0.000345234 0.000021953 13 6 0.000939529 -0.000802686 -0.000717727 14 1 -0.000274038 0.000309797 0.000138341 15 1 0.000149546 -0.000019961 0.000388018 16 1 -0.000045206 -0.000093460 -0.000072952 17 6 0.000145927 -0.000273520 -0.000017811 18 1 -0.000021971 0.000056233 -0.000122252 19 1 0.000020866 -0.000048570 0.000050046 20 1 -0.000131899 0.000055877 -0.000005410 21 6 -0.000032434 -0.000137244 0.000263922 22 1 0.000010465 -0.000003970 0.000006121 23 1 -0.000001440 0.000020379 -0.000004981 24 1 0.000015126 0.000014178 -0.000030493 25 6 -0.000388517 0.000171687 0.000421193 26 1 0.000054393 -0.000019743 -0.000041003 27 1 0.000028960 -0.000026889 -0.000037468 28 6 -0.000214221 -0.000091988 0.000160152 29 1 0.000033021 0.000011377 -0.000016850 30 1 0.000027114 0.000002910 -0.000015608 31 6 0.000054251 0.000028633 -0.000074052 32 1 -0.000014383 0.000001702 0.000011200 33 6 -0.000004711 -0.000001477 -0.000005463 34 6 0.000104011 0.000124758 0.000045412 35 1 -0.000001372 -0.000026967 -0.000004735 36 1 -0.000010253 -0.000012972 -0.000006932 37 1 -0.000009626 -0.000019342 -0.000007032 38 6 -0.000038345 -0.000108230 -0.000070831 39 1 0.000003127 0.000009534 0.000008603 40 1 0.000007880 0.000006379 0.000012942 41 6 -0.000009933 -0.000075560 -0.000039847 42 1 -0.000001427 0.000010966 0.000006816 43 1 0.000004932 0.000013226 0.000007561 44 6 -0.000020703 -0.000028097 0.000013353 45 6 0.000026316 -0.000064793 -0.000000939 46 1 -0.000009765 0.000008460 0.000000814 47 6 -0.000057623 -0.000014805 0.000011560 48 1 0.000004726 0.000006153 0.000001522 49 1 0.000005320 0.000003360 -0.000004734 50 1 0.000009267 0.000005770 -0.000004325 51 6 0.000027733 0.000193589 0.000175384 52 1 -0.000014053 -0.000013166 -0.000015231 53 1 -0.000004587 0.000002390 -0.000008046 54 17 0.000270494 -0.000797489 0.000221634 55 7 -0.004659024 0.005158428 -0.000910258 56 1 -0.000118401 -0.000003146 -0.000063176 57 1 0.000109839 0.000018985 -0.000071332 58 1 -0.000101353 -0.000002866 0.000045402 59 1 0.004099704 -0.003984272 0.000189382 ------------------------------------------------------------------- Cartesian Forces: Max 0.005158428 RMS 0.000793996 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 = 0.18034 NET REACTION COORDINATE UP TO THIS POINT = 2.01156 # 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 -0.585784 -2.232455 -0.863001 2 6 0 -2.671218 0.156208 0.346901 3 6 0 -3.102703 -1.046518 0.764892 4 6 0 -2.390925 -1.746890 1.894691 5 6 0 -1.453571 -2.898146 1.440482 6 6 0 -0.390508 -2.369737 0.499660 7 1 0 -1.841030 0.601014 0.893489 8 1 0 -1.796805 -1.022770 2.460971 9 1 0 -3.117960 -2.174283 2.595144 10 1 0 -0.992293 -3.332479 2.333954 11 1 0 -2.039099 -3.694994 0.973463 12 1 0 0.239385 -1.589106 0.937579 13 6 0 0.261087 -1.316356 -1.674426 14 1 0 0.898914 -1.892700 -2.354899 15 1 0 -0.382685 -0.708744 -2.317819 16 1 0 0.893716 -0.667998 -1.071338 17 6 0 -1.556289 -3.058832 -1.636403 18 1 0 -2.453572 -2.457368 -1.819314 19 1 0 -1.152387 -3.325944 -2.616513 20 1 0 -1.870766 -3.961934 -1.113704 21 6 0 -4.310769 -1.743181 0.203059 22 1 0 -5.153227 -1.648986 0.898190 23 1 0 -4.636157 -1.326931 -0.751897 24 1 0 -4.144355 -2.817480 0.069971 25 6 0 -3.232078 1.008962 -0.755866 26 1 0 -3.548259 0.388864 -1.602810 27 1 0 -4.144406 1.511086 -0.408337 28 6 0 -2.233639 2.071436 -1.257687 29 1 0 -1.298636 1.578405 -1.539895 30 1 0 -2.638513 2.510217 -2.176887 31 6 0 -0.873383 3.307060 0.480303 32 1 0 -0.809803 4.174145 1.137721 33 6 0 -1.976865 3.191601 -0.276257 34 6 0 -3.066191 4.226529 -0.197801 35 1 0 -4.031308 3.779064 0.063619 36 1 0 -2.843531 4.993135 0.546547 37 1 0 -3.202238 4.721425 -1.165986 38 6 0 0.302520 2.380771 0.557632 39 1 0 0.383103 2.006175 1.587469 40 1 0 0.157505 1.502278 -0.076860 41 6 0 1.639261 3.045819 0.169850 42 1 0 1.600535 3.331495 -0.885164 43 1 0 1.762026 3.970189 0.746038 44 6 0 2.807468 2.125750 0.426544 45 6 0 3.308280 1.384641 -0.578565 46 1 0 2.873900 1.498905 -1.569704 47 6 0 3.314034 2.109310 1.839126 48 1 0 3.828409 3.051041 2.060248 49 1 0 2.482420 2.039513 2.547025 50 1 0 4.003201 1.292350 2.053653 51 6 0 4.431512 0.426834 -0.487741 52 1 0 5.124285 0.513196 -1.323331 53 1 0 4.982957 0.469681 0.447551 54 17 0 3.843740 -1.323947 -0.612249 55 7 0 1.673291 -4.192681 0.618460 56 1 0 1.731587 -4.896730 -0.112314 57 1 0 2.526277 -3.634837 0.603069 58 1 0 1.605649 -4.661333 1.517740 59 1 0 0.645909 -3.358564 0.422332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2259677 0.1856004 0.1181801 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.4527389605 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.80D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000197 -0.000155 -0.000010 Rot= 1.000000 -0.000009 -0.000008 -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) = -1298.95791896 A.U. after 13 cycles NFock= 13 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 0.13750444D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003471214 -0.003347559 0.002686342 2 6 -0.000602368 0.000142041 0.000612801 3 6 -0.000248917 0.000209510 0.000332768 4 6 0.000563354 -0.000316077 -0.000152679 5 6 0.001620263 -0.000620523 -0.000899658 6 6 -0.005671903 0.005610547 -0.001971159 7 1 0.000081524 -0.000065982 -0.000075612 8 1 0.000002831 0.000013295 -0.000018438 9 1 -0.000054564 0.000036457 0.000021759 10 1 -0.000122784 -0.000040513 0.000199437 11 1 -0.000052611 -0.000001448 0.000020937 12 1 0.000464161 -0.000702566 0.000058968 13 6 0.001218097 -0.001221885 -0.000392836 14 1 0.000123808 0.000045183 -0.000360124 15 1 -0.000347630 0.000507906 0.000028322 16 1 0.000065196 0.000173087 0.000166618 17 6 -0.000271959 -0.000152591 -0.000092954 18 1 -0.000090561 0.000021691 -0.000267607 19 1 0.000039350 -0.000074848 0.000139094 20 1 -0.000217979 0.000059901 -0.000052169 21 6 -0.000063079 -0.000186078 0.000396222 22 1 0.000013523 -0.000000774 -0.000002910 23 1 0.000004246 0.000030880 -0.000030486 24 1 0.000032351 0.000028727 -0.000058381 25 6 -0.000537943 0.000251895 0.000582062 26 1 0.000099406 -0.000038221 -0.000088392 27 1 0.000080039 -0.000054359 -0.000080177 28 6 -0.000269142 -0.000148353 0.000194731 29 1 0.000061280 0.000012630 -0.000033939 30 1 0.000045831 0.000015310 -0.000028935 31 6 0.000081757 0.000080295 -0.000094854 32 1 -0.000026134 0.000004668 0.000022852 33 6 0.000012082 -0.000027221 -0.000037989 34 6 0.000162335 0.000176133 0.000075337 35 1 -0.000007567 -0.000049945 -0.000008110 36 1 -0.000020215 -0.000027656 -0.000014025 37 1 -0.000015372 -0.000033009 -0.000009944 38 6 -0.000066900 -0.000182714 -0.000103427 39 1 0.000003226 0.000013623 0.000016480 40 1 0.000009758 0.000016239 0.000029070 41 6 -0.000001547 -0.000090551 -0.000047888 42 1 -0.000001190 0.000015259 0.000011967 43 1 0.000013721 0.000028703 0.000014790 44 6 -0.000031935 -0.000009083 0.000029069 45 6 0.000060503 -0.000080286 -0.000031793 46 1 -0.000022854 0.000005926 -0.000000652 47 6 -0.000081332 -0.000025118 0.000014529 48 1 0.000008894 0.000012061 0.000002470 49 1 0.000008326 0.000006225 -0.000015117 50 1 0.000018628 0.000009701 -0.000005844 51 6 0.000034849 0.000530777 0.000314815 52 1 -0.000026836 -0.000043636 -0.000037055 53 1 -0.000009895 0.000001292 -0.000020528 54 17 0.000247802 -0.001365555 0.000275609 55 7 -0.007582943 0.008546154 -0.001578179 56 1 -0.000222439 -0.000135813 -0.000267129 57 1 0.000232370 0.000062127 -0.000133171 58 1 -0.000265381 -0.000032137 0.000155520 59 1 0.008053255 -0.007593746 0.000609592 ------------------------------------------------------------------- Cartesian Forces: Max 0.008546154 RMS 0.001441691 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 = 0.18180 NET REACTION COORDINATE UP TO THIS POINT = 2.19335 # 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 -0.583087 -2.235118 -0.860553 2 6 0 -2.671696 0.156250 0.347368 3 6 0 -3.102891 -1.046232 0.765096 4 6 0 -2.390652 -1.747062 1.894633 5 6 0 -1.452422 -2.898638 1.439879 6 6 0 -0.393726 -2.366870 0.497762 7 1 0 -1.840771 0.600547 0.893179 8 1 0 -1.796366 -1.022820 2.460644 9 1 0 -3.117585 -2.174393 2.595364 10 1 0 -0.993486 -3.332699 2.335423 11 1 0 -2.039207 -3.694775 0.972964 12 1 0 0.246772 -1.596263 0.938156 13 6 0 0.262006 -1.317063 -1.674966 14 1 0 0.897130 -1.890052 -2.360955 15 1 0 -0.383793 -0.704232 -2.311826 16 1 0 0.897002 -0.670735 -1.071873 17 6 0 -1.556663 -3.058848 -1.636481 18 1 0 -2.453190 -2.457588 -1.822044 19 1 0 -1.151393 -3.328235 -2.615503 20 1 0 -1.872856 -3.962138 -1.114779 21 6 0 -4.310847 -1.743270 0.203304 22 1 0 -5.153178 -1.650054 0.898720 23 1 0 -4.636519 -1.326541 -0.751345 24 1 0 -4.143666 -2.817241 0.068890 25 6 0 -3.232411 1.009102 -0.755549 26 1 0 -3.548160 0.388979 -1.602610 27 1 0 -4.144606 1.511550 -0.408392 28 6 0 -2.233797 2.071345 -1.257586 29 1 0 -1.298915 1.578108 -1.539787 30 1 0 -2.638527 2.510229 -2.176847 31 6 0 -0.873339 3.307137 0.480223 32 1 0 -0.809764 4.174246 1.137666 33 6 0 -1.976854 3.191590 -0.276316 34 6 0 -3.066098 4.226635 -0.197791 35 1 0 -4.031126 3.779087 0.063817 36 1 0 -2.843308 4.993378 0.546368 37 1 0 -3.202344 4.721231 -1.166109 38 6 0 0.302469 2.380659 0.557565 39 1 0 0.382984 2.006126 1.587443 40 1 0 0.157409 1.502190 -0.076774 41 6 0 1.639261 3.045776 0.169824 42 1 0 1.600569 3.331371 -0.885192 43 1 0 1.762098 3.970182 0.746000 44 6 0 2.807434 2.125747 0.426575 45 6 0 3.308317 1.384582 -0.578575 46 1 0 2.873794 1.498600 -1.569601 47 6 0 3.313974 2.109303 1.839146 48 1 0 3.828285 3.051077 2.060262 49 1 0 2.482258 2.039552 2.546890 50 1 0 4.003276 1.292428 2.053765 51 6 0 4.431528 0.427251 -0.487505 52 1 0 5.124078 0.512433 -1.323383 53 1 0 4.982939 0.469609 0.447785 54 17 0 3.843782 -1.324286 -0.612151 55 7 0 1.668860 -4.187751 0.617547 56 1 0 1.723887 -4.892242 -0.114381 57 1 0 2.524171 -3.630864 0.600809 58 1 0 1.599213 -4.655930 1.518043 59 1 0 0.712544 -3.415514 0.429665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2259953 0.1856153 0.1181892 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.4744811841 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.80D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000294 -0.000256 0.000006 Rot= 1.000000 -0.000006 -0.000005 -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) = -1298.96057962 A.U. after 13 cycles NFock= 13 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 0.15303550D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005109278 -0.005045312 0.005262690 2 6 -0.000841130 0.000066131 0.000851748 3 6 -0.000357962 0.000497345 0.000414678 4 6 0.000455398 -0.000365401 -0.000031177 5 6 0.002298324 -0.000906393 -0.001267798 6 6 -0.009982431 0.009357807 -0.004017644 7 1 0.000101935 -0.000109830 -0.000104978 8 1 0.000024077 0.000010320 -0.000036692 9 1 -0.000058140 0.000046827 0.000044672 10 1 -0.000204298 -0.000023660 0.000294870 11 1 -0.000083697 0.000025686 -0.000014337 12 1 0.000975671 -0.001137754 0.000138741 13 6 0.001347547 -0.001238687 -0.001012277 14 1 0.000140874 0.000357326 -0.000367430 15 1 -0.000192507 0.000459317 0.000220787 16 1 0.000130516 0.000195550 0.000142227 17 6 -0.000952434 0.000173839 -0.000165042 18 1 -0.000119566 -0.000065984 -0.000429527 19 1 0.000090103 -0.000222474 0.000155648 20 1 -0.000297602 -0.000024429 -0.000161135 21 6 -0.000097916 -0.000154548 0.000465279 22 1 -0.000025395 -0.000018588 0.000015071 23 1 0.000024746 0.000020585 -0.000024484 24 1 0.000061809 0.000022251 -0.000081217 25 6 -0.000539652 0.000215417 0.000575120 26 1 0.000127500 -0.000031874 -0.000067286 27 1 0.000021584 -0.000011739 -0.000092035 28 6 -0.000243173 -0.000163835 0.000200156 29 1 0.000023840 -0.000011576 -0.000013702 30 1 0.000035776 0.000020497 -0.000015221 31 6 0.000093944 0.000148986 -0.000100484 32 1 -0.000023625 0.000005664 0.000027734 33 6 0.000036286 -0.000050191 -0.000083931 34 6 0.000169921 0.000153220 0.000089951 35 1 0.000005555 -0.000054588 -0.000009864 36 1 -0.000017436 -0.000007842 -0.000001936 37 1 -0.000011429 -0.000032816 -0.000008940 38 6 -0.000082662 -0.000233194 -0.000103989 39 1 -0.000005367 0.000008415 0.000011718 40 1 -0.000002668 -0.000000287 0.000034987 41 6 0.000020865 -0.000056174 -0.000032217 42 1 0.000002845 0.000004929 0.000007540 43 1 0.000020309 0.000016997 0.000012771 44 6 -0.000055590 0.000024406 0.000057050 45 6 0.000092867 -0.000091846 -0.000076735 46 1 -0.000026812 -0.000020499 0.000007019 47 6 -0.000072164 -0.000031469 0.000007539 48 1 0.000001135 0.000008662 -0.000002220 49 1 -0.000003486 0.000006886 -0.000022434 50 1 0.000025012 0.000011539 -0.000000349 51 6 0.000028684 0.000996392 0.000420214 52 1 -0.000047687 -0.000110001 -0.000047784 53 1 -0.000001359 -0.000005435 -0.000002811 54 17 0.000204369 -0.002054032 0.000332834 55 7 -0.007564708 0.009159630 -0.002010046 56 1 -0.000490805 0.000044139 -0.000437574 57 1 0.000069748 0.000352876 -0.000233246 58 1 -0.000706388 0.000302953 0.000185964 59 1 0.011367573 -0.010434130 0.001099535 ------------------------------------------------------------------- Cartesian Forces: Max 0.011367573 RMS 0.001980254 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 = 0.18364 NET REACTION COORDINATE UP TO THIS POINT = 2.37699 # 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 -0.580567 -2.237638 -0.857847 2 6 0 -2.672127 0.156263 0.347795 3 6 0 -3.103078 -1.045932 0.765292 4 6 0 -2.390512 -1.747217 1.894656 5 6 0 -1.451356 -2.899076 1.439282 6 6 0 -0.398543 -2.362481 0.495654 7 1 0 -1.840314 0.599930 0.892678 8 1 0 -1.796073 -1.022824 2.460372 9 1 0 -3.117588 -2.174240 2.595620 10 1 0 -0.994656 -3.332728 2.336959 11 1 0 -2.039544 -3.694505 0.972617 12 1 0 0.253813 -1.603281 0.939018 13 6 0 0.262672 -1.317549 -1.675514 14 1 0 0.897440 -1.887270 -2.364089 15 1 0 -0.384138 -0.701770 -2.308581 16 1 0 0.898217 -0.671291 -1.072132 17 6 0 -1.557222 -3.058720 -1.636565 18 1 0 -2.453394 -2.458171 -1.824688 19 1 0 -1.150623 -3.330140 -2.614609 20 1 0 -1.874698 -3.962533 -1.116046 21 6 0 -4.310916 -1.743321 0.203512 22 1 0 -5.153336 -1.650527 0.898943 23 1 0 -4.636470 -1.326423 -0.751146 24 1 0 -4.143169 -2.817076 0.068240 25 6 0 -3.232647 1.009186 -0.755319 26 1 0 -3.547648 0.388981 -1.602610 27 1 0 -4.144845 1.511833 -0.408719 28 6 0 -2.233897 2.071274 -1.257504 29 1 0 -1.299098 1.577894 -1.539714 30 1 0 -2.638466 2.510305 -2.176821 31 6 0 -0.873299 3.307220 0.480172 32 1 0 -0.809807 4.174293 1.137736 33 6 0 -1.976834 3.191572 -0.276368 34 6 0 -3.066029 4.226700 -0.197760 35 1 0 -4.030978 3.778938 0.063837 36 1 0 -2.843275 4.993503 0.546346 37 1 0 -3.202395 4.721085 -1.166175 38 6 0 0.302428 2.380556 0.557520 39 1 0 0.382895 2.006117 1.587450 40 1 0 0.157319 1.502096 -0.076633 41 6 0 1.639271 3.045761 0.169814 42 1 0 1.600603 3.331308 -0.885195 43 1 0 1.762199 3.970180 0.746011 44 6 0 2.807402 2.125762 0.426606 45 6 0 3.308356 1.384543 -0.578610 46 1 0 2.873671 1.498340 -1.569511 47 6 0 3.313941 2.109291 1.839151 48 1 0 3.828215 3.051100 2.060245 49 1 0 2.482145 2.039588 2.546760 50 1 0 4.003390 1.292496 2.053822 51 6 0 4.431537 0.427764 -0.487301 52 1 0 5.123783 0.511634 -1.323557 53 1 0 4.982973 0.469558 0.447942 54 17 0 3.843805 -1.324639 -0.612085 55 7 0 1.666016 -4.184288 0.616709 56 1 0 1.719077 -4.889545 -0.116322 57 1 0 2.523144 -3.627525 0.599108 58 1 0 1.593605 -4.651941 1.518536 59 1 0 0.779351 -3.474687 0.436840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260122 0.1856209 0.1181920 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.5160498548 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.79D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000319 -0.000284 0.000010 Rot= 1.000000 -0.000005 -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) = -1298.96343503 A.U. after 13 cycles NFock= 13 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 0.15684045D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005923447 -0.006043075 0.006099114 2 6 -0.001023387 0.000078562 0.001021573 3 6 -0.000491566 0.000653755 0.000535745 4 6 0.000253517 -0.000437789 0.000154498 5 6 0.002509230 -0.000948765 -0.001530336 6 6 -0.013487894 0.012763676 -0.004810898 7 1 0.000114913 -0.000143474 -0.000120948 8 1 0.000049017 -0.000000540 -0.000053049 9 1 -0.000044863 0.000062868 0.000058785 10 1 -0.000192424 0.000015566 0.000282716 11 1 -0.000086337 0.000051645 -0.000052329 12 1 0.001244967 -0.001521737 0.000135831 13 6 0.001519159 -0.001178685 -0.001092213 14 1 0.000312142 0.000464419 -0.000559943 15 1 -0.000167212 0.000468184 0.000335454 16 1 0.000093286 0.000127565 0.000029703 17 6 -0.001445740 0.000412881 -0.000155398 18 1 -0.000130085 -0.000111915 -0.000552910 19 1 0.000143053 -0.000340766 0.000176326 20 1 -0.000382382 -0.000089235 -0.000265846 21 6 -0.000145775 -0.000108802 0.000506197 22 1 -0.000042166 -0.000044785 0.000013985 23 1 0.000043393 0.000004692 0.000002633 24 1 0.000088308 0.000031918 -0.000089556 25 6 -0.000519370 0.000161161 0.000536544 26 1 0.000143669 -0.000020621 -0.000028380 27 1 -0.000038693 0.000025740 -0.000099193 28 6 -0.000205737 -0.000172811 0.000205316 29 1 -0.000018877 -0.000037959 0.000007963 30 1 0.000022515 0.000017983 0.000001689 31 6 0.000104282 0.000206043 -0.000101762 32 1 -0.000018074 0.000004045 0.000025897 33 6 0.000064008 -0.000060374 -0.000116142 34 6 0.000163807 0.000118105 0.000105014 35 1 0.000023335 -0.000050685 -0.000011131 36 1 -0.000013036 0.000007233 0.000005766 37 1 -0.000006755 -0.000028956 -0.000008017 38 6 -0.000096709 -0.000262867 -0.000092170 39 1 -0.000014002 0.000002380 0.000005367 40 1 -0.000015178 -0.000020750 0.000034196 41 6 0.000040875 -0.000025452 -0.000013954 42 1 0.000007083 -0.000005830 0.000002615 43 1 0.000023106 0.000003718 0.000009145 44 6 -0.000075058 0.000049878 0.000074723 45 6 0.000109005 -0.000078291 -0.000106462 46 1 -0.000029408 -0.000047588 0.000012483 47 6 -0.000055783 -0.000037875 -0.000002803 48 1 -0.000008011 0.000005914 -0.000005759 49 1 -0.000016161 0.000006611 -0.000027044 50 1 0.000026225 0.000014696 0.000005476 51 6 0.000030074 0.001401727 0.000497238 52 1 -0.000068123 -0.000164519 -0.000048977 53 1 0.000009719 -0.000004851 0.000020647 54 17 0.000148573 -0.002729114 0.000397689 55 7 -0.000134941 0.003321422 -0.001208101 56 1 -0.000491215 0.000223191 -0.000331813 57 1 -0.000023873 0.000563902 -0.000289407 58 1 -0.000957331 0.000629496 0.000073279 59 1 0.007235458 -0.007180867 0.000400936 ------------------------------------------------------------------- Cartesian Forces: Max 0.013487894 RMS 0.001890455 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 = 0.18406 NET REACTION COORDINATE UP TO THIS POINT = 2.56105 # 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 -0.576460 -2.241878 -0.854194 2 6 0 -2.672949 0.156359 0.348599 3 6 0 -3.103524 -1.045403 0.765760 4 6 0 -2.390471 -1.747520 1.894850 5 6 0 -1.449923 -2.899601 1.438249 6 6 0 -0.408548 -2.353181 0.492565 7 1 0 -1.839410 0.598756 0.891773 8 1 0 -1.795513 -1.022975 2.459904 9 1 0 -3.117633 -2.173874 2.596251 10 1 0 -0.995336 -3.332268 2.338244 11 1 0 -2.039858 -3.693926 0.971727 12 1 0 0.265673 -1.614520 0.940527 13 6 0 0.264033 -1.318509 -1.676309 14 1 0 0.899212 -1.881974 -2.370210 15 1 0 -0.385708 -0.698308 -2.303368 16 1 0 0.899541 -0.671895 -1.072648 17 6 0 -1.558302 -3.058502 -1.636669 18 1 0 -2.453519 -2.458673 -1.829440 19 1 0 -1.149035 -3.333657 -2.612741 20 1 0 -1.878555 -3.963217 -1.118642 21 6 0 -4.311063 -1.743363 0.203892 22 1 0 -5.153779 -1.651370 0.899145 23 1 0 -4.636238 -1.326304 -0.750827 24 1 0 -4.142263 -2.816800 0.067341 25 6 0 -3.233037 1.009311 -0.754946 26 1 0 -3.546653 0.388882 -1.602533 27 1 0 -4.145464 1.512272 -0.409514 28 6 0 -2.234048 2.071155 -1.257347 29 1 0 -1.299474 1.577395 -1.539509 30 1 0 -2.638418 2.510373 -2.176710 31 6 0 -0.873225 3.307383 0.480084 32 1 0 -0.809856 4.174351 1.137854 33 6 0 -1.976773 3.191550 -0.276459 34 6 0 -3.065912 4.226781 -0.197700 35 1 0 -4.030704 3.778661 0.063835 36 1 0 -2.843266 4.993685 0.546354 37 1 0 -3.202441 4.720894 -1.166241 38 6 0 0.302350 2.380381 0.557459 39 1 0 0.382718 2.006093 1.587460 40 1 0 0.157119 1.501858 -0.076417 41 6 0 1.639295 3.045742 0.169808 42 1 0 1.600679 3.331185 -0.885209 43 1 0 1.762349 3.970141 0.746043 44 6 0 2.807343 2.125798 0.426651 45 6 0 3.308406 1.384523 -0.578669 46 1 0 2.873426 1.497799 -1.569404 47 6 0 3.313896 2.109271 1.839147 48 1 0 3.828059 3.051150 2.060207 49 1 0 2.481932 2.039635 2.546531 50 1 0 4.003560 1.292632 2.053926 51 6 0 4.431563 0.428802 -0.486923 52 1 0 5.123220 0.510225 -1.323863 53 1 0 4.983092 0.469615 0.448252 54 17 0 3.843829 -1.325391 -0.611959 55 7 0 1.667338 -4.183212 0.615992 56 1 0 1.714858 -4.887616 -0.118990 57 1 0 2.522756 -3.622206 0.596695 58 1 0 1.585139 -4.645841 1.520125 59 1 0 0.832519 -3.527583 0.438111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260226 0.1856074 0.1181840 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.5643944977 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000266 -0.000253 -0.000045 Rot= 1.000000 -0.000011 -0.000003 -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) = -1298.96456323 A.U. after 13 cycles NFock= 13 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 0.16029594D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004763725 -0.005373888 0.001424159 2 6 -0.001008265 0.000356601 0.001001511 3 6 -0.000712843 0.000394385 0.000770301 4 6 -0.000052205 -0.000537771 0.000431596 5 6 0.001205378 -0.000213741 -0.001360941 6 6 -0.011957019 0.012978200 -0.001120557 7 1 0.000091879 -0.000122489 -0.000090616 8 1 0.000054526 -0.000029951 -0.000044830 9 1 -0.000035563 0.000068293 0.000079514 10 1 0.000128628 0.000109440 -0.000059870 11 1 -0.000019222 0.000042625 -0.000093748 12 1 0.000346721 -0.001599639 -0.000203418 13 6 0.001627303 -0.001265521 -0.001116305 14 1 0.000081252 0.000580531 -0.000365071 15 1 0.000007446 0.000054052 0.000670826 16 1 0.000164843 0.000030518 0.000001326 17 6 -0.001197810 0.000185759 0.000008863 18 1 -0.000064584 0.000073192 -0.000517299 19 1 0.000180929 -0.000300035 0.000181659 20 1 -0.000450312 -0.000025524 -0.000227810 21 6 -0.000170705 -0.000062126 0.000508787 22 1 -0.000040608 -0.000081887 0.000002083 23 1 0.000025724 0.000016221 0.000018794 24 1 0.000094524 0.000048131 -0.000054733 25 6 -0.000488876 0.000145262 0.000503946 26 1 0.000107287 -0.000037600 -0.000006143 27 1 -0.000066042 0.000014520 -0.000096395 28 6 -0.000187288 -0.000173164 0.000246718 29 1 -0.000027087 -0.000050097 0.000018591 30 1 0.000007294 -0.000006183 0.000012085 31 6 0.000113421 0.000187224 -0.000112428 32 1 -0.000006259 0.000001992 0.000012478 33 6 0.000102422 -0.000024158 -0.000092911 34 6 0.000160143 0.000067943 0.000087848 35 1 0.000019275 -0.000036311 -0.000001526 36 1 -0.000007705 0.000004311 0.000002715 37 1 -0.000004207 -0.000018146 -0.000000572 38 6 -0.000100412 -0.000219283 -0.000057578 39 1 -0.000015220 -0.000000265 0.000002306 40 1 -0.000016379 -0.000029032 0.000017440 41 6 0.000029298 -0.000043370 0.000001107 42 1 0.000007339 -0.000007946 0.000000156 43 1 0.000010359 -0.000002695 0.000006681 44 6 -0.000068812 0.000043335 0.000048903 45 6 0.000049470 0.000026388 -0.000065326 46 1 -0.000029299 -0.000051725 0.000000653 47 6 -0.000043081 -0.000026587 -0.000014268 48 1 -0.000015186 0.000008785 -0.000003150 49 1 -0.000016328 0.000001357 -0.000021738 50 1 0.000012590 0.000016697 0.000007177 51 6 0.000062792 0.001360666 0.000486062 52 1 -0.000059782 -0.000120381 -0.000027464 53 1 0.000015008 0.000024710 0.000025313 54 17 0.000114710 -0.003148947 0.000504559 55 7 0.013535220 -0.008274188 0.000814960 56 1 0.000516445 -0.000365736 0.000099687 57 1 0.000181065 0.000375315 -0.000180617 58 1 -0.000343903 0.000391894 -0.000046501 59 1 -0.006612012 0.004640039 -0.002016992 ------------------------------------------------------------------- Cartesian Forces: Max 0.013535220 RMS 0.002018203 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 = 0.18377 NET REACTION COORDINATE UP TO THIS POINT = 2.74482 # 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 -0.571770 -2.247032 -0.854338 2 6 0 -2.674563 0.156937 0.350151 3 6 0 -3.104779 -1.044555 0.767046 4 6 0 -2.391048 -1.747919 1.895642 5 6 0 -1.449981 -2.899101 1.437043 6 6 0 -0.421240 -2.340507 0.491340 7 1 0 -1.838586 0.597554 0.891042 8 1 0 -1.794703 -1.023622 2.459574 9 1 0 -3.117546 -2.173487 2.598089 10 1 0 -0.991894 -3.330585 2.335659 11 1 0 -2.039126 -3.693052 0.969340 12 1 0 0.276370 -1.622697 0.941774 13 6 0 0.267285 -1.320899 -1.677237 14 1 0 0.899563 -1.873310 -2.385271 15 1 0 -0.391632 -0.692977 -2.291284 16 1 0 0.904903 -0.676897 -1.072481 17 6 0 -1.559330 -3.058986 -1.637037 18 1 0 -2.449940 -2.454989 -1.836925 19 1 0 -1.146157 -3.340933 -2.609485 20 1 0 -1.887770 -3.962084 -1.121074 21 6 0 -4.311518 -1.743311 0.204634 22 1 0 -5.154742 -1.654195 0.899767 23 1 0 -4.636781 -1.325309 -0.749637 24 1 0 -4.140513 -2.816225 0.065646 25 6 0 -3.233901 1.009693 -0.754217 26 1 0 -3.545872 0.388618 -1.601910 27 1 0 -4.146870 1.513027 -0.410825 28 6 0 -2.234419 2.070987 -1.256960 29 1 0 -1.300204 1.576424 -1.538922 30 1 0 -2.638602 2.510129 -2.176444 31 6 0 -0.873084 3.307673 0.479864 32 1 0 -0.809636 4.174605 1.137670 33 6 0 -1.976647 3.191674 -0.276589 34 6 0 -3.065692 4.226995 -0.197672 35 1 0 -4.030279 3.778670 0.064195 36 1 0 -2.842939 4.994137 0.546124 37 1 0 -3.202584 4.720770 -1.166339 38 6 0 0.302179 2.380212 0.557368 39 1 0 0.382335 2.006063 1.587441 40 1 0 0.156740 1.501568 -0.076323 41 6 0 1.639247 3.045667 0.169795 42 1 0 1.600741 3.330955 -0.885261 43 1 0 1.762309 3.970057 0.746019 44 6 0 2.807205 2.125867 0.426693 45 6 0 3.308327 1.384630 -0.578682 46 1 0 2.872981 1.496944 -1.569338 47 6 0 3.313751 2.109305 1.839141 48 1 0 3.827586 3.051348 2.060246 49 1 0 2.481520 2.039661 2.546216 50 1 0 4.003596 1.292895 2.054171 51 6 0 4.431582 0.430082 -0.486295 52 1 0 5.122596 0.508909 -1.323938 53 1 0 4.983194 0.470192 0.448836 54 17 0 3.843819 -1.326828 -0.611610 55 7 0 1.676974 -4.187329 0.615459 56 1 0 1.720825 -4.892928 -0.117645 57 1 0 2.526071 -3.617826 0.594421 58 1 0 1.580287 -4.638513 1.523823 59 1 0 0.815496 -3.522179 0.420439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260022 0.1855427 0.1181531 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.3454712890 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.77D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000011 0.000050 -0.000140 Rot= 1.000000 -0.000019 -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) = -1298.96542928 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 0.13459548D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002591351 -0.003610014 -0.003083897 2 6 -0.000729631 0.000678364 0.000788014 3 6 -0.000901208 -0.000121352 0.000984070 4 6 -0.000479431 -0.000474819 0.000832818 5 6 -0.000855107 0.001106904 -0.000802903 6 6 -0.004259392 0.008531215 0.002505957 7 1 -0.000014088 -0.000019173 0.000001490 8 1 -0.000007932 -0.000033086 0.000015564 9 1 -0.000089457 0.000080972 0.000085529 10 1 0.000359264 0.000136344 -0.000288145 11 1 -0.000004997 -0.000013843 -0.000050630 12 1 -0.001843379 -0.001198083 -0.000781760 13 6 0.001276629 -0.000824882 -0.002140010 14 1 -0.000927292 0.000734283 0.000731697 15 1 0.001000123 -0.000870444 0.001347994 16 1 0.000187436 -0.000192888 -0.000065000 17 6 -0.000206100 -0.000380402 -0.000290135 18 1 0.000055210 0.000305417 -0.000348023 19 1 0.000067398 -0.000167584 0.000024431 20 1 -0.000351655 0.000196542 0.000123229 21 6 -0.000222485 -0.000122442 0.000443254 22 1 0.000029010 -0.000087695 -0.000029119 23 1 -0.000025549 0.000035946 0.000039608 24 1 0.000046882 0.000114126 0.000006216 25 6 -0.000448962 0.000128982 0.000463934 26 1 0.000033664 -0.000056624 -0.000005071 27 1 -0.000048284 -0.000036142 -0.000041937 28 6 -0.000189113 -0.000176905 0.000309082 29 1 -0.000004943 -0.000009348 0.000014316 30 1 0.000007123 -0.000036154 0.000004648 31 6 0.000126716 0.000077196 -0.000115046 32 1 0.000004518 0.000002033 -0.000008417 33 6 0.000085983 0.000025988 -0.000024932 34 6 0.000144921 0.000041560 0.000039908 35 1 -0.000000824 -0.000014138 0.000009958 36 1 -0.000003220 -0.000014134 -0.000006112 37 1 -0.000008530 -0.000008395 0.000006107 38 6 -0.000074542 -0.000119820 -0.000024374 39 1 -0.000001761 0.000005402 0.000002328 40 1 0.000005062 -0.000005332 -0.000001786 41 6 -0.000034466 -0.000091404 0.000001003 42 1 -0.000003263 0.000004562 0.000004243 43 1 -0.000012308 0.000000688 0.000005541 44 6 -0.000052919 0.000028282 0.000027072 45 6 -0.000030312 0.000066415 -0.000007569 46 1 -0.000015090 -0.000002536 -0.000006049 47 6 -0.000059528 0.000019588 -0.000007886 48 1 -0.000010405 0.000011568 0.000004208 49 1 0.000001851 -0.000007565 -0.000002910 50 1 -0.000004515 0.000011874 -0.000002479 51 6 0.000056782 0.000584788 0.000298714 52 1 -0.000017031 0.000020306 0.000014085 53 1 0.000000856 0.000035447 0.000002606 54 17 0.000225948 -0.002655745 0.000625177 55 7 -0.000926470 0.001558834 -0.002135320 56 1 0.001679962 -0.001149226 0.000532267 57 1 0.000516507 -0.000168879 0.000046180 58 1 0.000769969 -0.000004892 -0.000497987 59 1 0.003591023 -0.001869678 0.000426249 ------------------------------------------------------------------- Cartesian Forces: Max 0.008531215 RMS 0.001039951 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 = 0.17327 NET REACTION COORDINATE UP TO THIS POINT = 2.91810 # 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 -0.566787 -2.253145 -0.857470 2 6 0 -2.676354 0.157667 0.352139 3 6 0 -3.106491 -1.043997 0.769077 4 6 0 -2.392441 -1.748459 1.897599 5 6 0 -1.451199 -2.897108 1.435640 6 6 0 -0.429708 -2.328534 0.492028 7 1 0 -1.838848 0.597039 0.891567 8 1 0 -1.794468 -1.024462 2.460231 9 1 0 -3.118428 -2.172486 2.601555 10 1 0 -0.985924 -3.327645 2.330928 11 1 0 -2.038026 -3.691955 0.966763 12 1 0 0.269712 -1.619754 0.941350 13 6 0 0.270610 -1.323444 -1.678577 14 1 0 0.894700 -1.865553 -2.401755 15 1 0 -0.394540 -0.686174 -2.274925 16 1 0 0.916709 -0.687911 -1.071599 17 6 0 -1.559633 -3.060161 -1.638237 18 1 0 -2.440898 -2.445955 -1.850647 19 1 0 -1.142655 -3.354852 -2.605639 20 1 0 -1.903983 -3.956164 -1.120037 21 6 0 -4.312034 -1.743527 0.205675 22 1 0 -5.155485 -1.659867 0.901473 23 1 0 -4.638711 -1.323171 -0.747097 24 1 0 -4.137486 -2.815375 0.062758 25 6 0 -3.234946 1.009909 -0.753203 26 1 0 -3.545408 0.387751 -1.600675 27 1 0 -4.148752 1.513488 -0.412153 28 6 0 -2.234885 2.070522 -1.256317 29 1 0 -1.301140 1.574879 -1.537800 30 1 0 -2.638881 2.509197 -2.176083 31 6 0 -0.872828 3.307823 0.479559 32 1 0 -0.809006 4.175046 1.136971 33 6 0 -1.976494 3.191683 -0.276686 34 6 0 -3.065388 4.227104 -0.197686 35 1 0 -4.029738 3.778835 0.065124 36 1 0 -2.842133 4.994701 0.545522 37 1 0 -3.202946 4.720371 -1.166522 38 6 0 0.302041 2.379934 0.557280 39 1 0 0.381898 2.005948 1.587433 40 1 0 0.156423 1.501189 -0.076265 41 6 0 1.639154 3.045451 0.169765 42 1 0 1.600721 3.330535 -0.885337 43 1 0 1.762034 3.969894 0.745929 44 6 0 2.807093 2.125891 0.426763 45 6 0 3.308256 1.384607 -0.578636 46 1 0 2.872471 1.495945 -1.569193 47 6 0 3.313576 2.109404 1.839168 48 1 0 3.826805 3.051746 2.060401 49 1 0 2.481031 2.039542 2.545862 50 1 0 4.003649 1.293306 2.054529 51 6 0 4.431617 0.430893 -0.485602 52 1 0 5.122183 0.507809 -1.323666 53 1 0 4.983110 0.470927 0.449612 54 17 0 3.844006 -1.328554 -0.611002 55 7 0 1.679916 -4.187360 0.611661 56 1 0 1.751076 -4.909825 -0.103292 57 1 0 2.527578 -3.612671 0.592329 58 1 0 1.583158 -4.625674 1.527085 59 1 0 0.838080 -3.528376 0.413491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260076 0.1854718 0.1181328 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.1667892778 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.77D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000274 0.000011 0.000001 Rot= 1.000000 0.000005 -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) = -1298.96599311 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 0.12443302D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002165302 -0.002412699 0.000699165 2 6 -0.000827187 0.000352221 0.000926706 3 6 -0.000919827 0.000218504 0.001085535 4 6 -0.000874150 -0.000194972 0.001057450 5 6 -0.001002297 0.001577486 -0.000578535 6 6 -0.004638117 0.004684276 -0.002672463 7 1 -0.000060080 0.000060346 0.000070598 8 1 -0.000091280 0.000028057 0.000071746 9 1 -0.000089535 0.000022304 0.000011577 10 1 -0.000018789 -0.000010958 0.000029337 11 1 0.000021731 0.000007755 0.000042810 12 1 -0.000009136 0.001222266 0.000377728 13 6 0.001932314 -0.000733850 -0.001843585 14 1 -0.001112377 0.000508238 0.000938384 15 1 0.000977984 -0.000414931 0.000935297 16 1 -0.000374894 -0.000581746 -0.000506716 17 6 0.000120152 -0.000639053 -0.001113707 18 1 0.000281114 0.000146983 -0.000199472 19 1 -0.000091997 -0.000203961 0.000066235 20 1 -0.000169519 0.000387539 0.000285301 21 6 -0.000346718 -0.000197537 0.000449914 22 1 0.000138899 -0.000051771 -0.000066608 23 1 -0.000035730 0.000004690 0.000064289 24 1 -0.000008451 0.000112599 -0.000030656 25 6 -0.000491404 0.000072167 0.000448487 26 1 0.000021963 -0.000029564 -0.000022708 27 1 0.000030325 -0.000070160 0.000008509 28 6 -0.000230715 -0.000222191 0.000349225 29 1 0.000029875 0.000026515 0.000000103 30 1 0.000023831 -0.000018427 -0.000013420 31 6 0.000122209 0.000067305 -0.000128599 32 1 0.000002666 -0.000006229 -0.000012291 33 6 0.000055950 0.000008297 -0.000010915 34 6 0.000136627 0.000069148 0.000037809 35 1 -0.000003813 -0.000007433 0.000007062 36 1 -0.000004617 -0.000024703 -0.000010132 37 1 -0.000012371 -0.000016892 0.000004062 38 6 -0.000066542 -0.000124568 -0.000027767 39 1 0.000014207 0.000005487 0.000007576 40 1 0.000020414 0.000013547 0.000002020 41 6 -0.000062802 -0.000093553 -0.000003470 42 1 -0.000009888 0.000011699 0.000006878 43 1 -0.000009015 0.000004755 0.000005129 44 6 -0.000049231 0.000022805 0.000023031 45 6 -0.000047806 -0.000021562 -0.000004457 46 1 0.000004413 0.000032183 0.000004104 47 6 -0.000102474 0.000059962 0.000009174 48 1 0.000000335 0.000005481 0.000006320 49 1 0.000013945 -0.000010657 0.000007625 50 1 0.000006426 0.000003470 -0.000008750 51 6 -0.000023010 0.000277144 0.000256359 52 1 0.000020537 0.000050943 0.000002920 53 1 -0.000014223 -0.000016443 -0.000027758 54 17 0.000333068 -0.002418858 0.000738040 55 7 0.007262272 -0.000788995 0.000841146 56 1 -0.000401625 0.000000282 -0.000329567 57 1 0.000083341 -0.000650105 0.000244187 58 1 0.000288913 0.000485751 -0.000554686 59 1 -0.001909189 -0.000588388 -0.001955579 ------------------------------------------------------------------- Cartesian Forces: Max 0.007262272 RMS 0.000947198 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 = 0.17803 NET REACTION COORDINATE UP TO THIS POINT = 3.09613 # 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 -0.563386 -2.257573 -0.859907 2 6 0 -2.678910 0.158657 0.354910 3 6 0 -3.109207 -1.042852 0.771863 4 6 0 -2.395319 -1.748186 1.900302 5 6 0 -1.453806 -2.893457 1.433956 6 6 0 -0.438424 -2.318966 0.488122 7 1 0 -1.842165 0.598773 0.894939 8 1 0 -1.797440 -1.024326 2.463278 9 1 0 -3.120842 -2.173147 2.604120 10 1 0 -0.983203 -3.324100 2.326709 11 1 0 -2.039289 -3.689605 0.965831 12 1 0 0.264673 -1.614582 0.938781 13 6 0 0.274522 -1.326862 -1.680360 14 1 0 0.888851 -1.867491 -2.407599 15 1 0 -0.388359 -0.681343 -2.265326 16 1 0 0.927455 -0.699681 -1.072971 17 6 0 -1.559107 -3.061622 -1.640677 18 1 0 -2.430246 -2.436469 -1.864227 19 1 0 -1.140491 -3.371201 -2.602945 20 1 0 -1.919173 -3.947159 -1.115067 21 6 0 -4.313040 -1.743718 0.206826 22 1 0 -5.155859 -1.665336 0.903823 23 1 0 -4.641767 -1.320690 -0.744025 24 1 0 -4.135413 -2.814414 0.059409 25 6 0 -3.236299 1.010159 -0.751868 26 1 0 -3.546027 0.387325 -1.599127 27 1 0 -4.150256 1.514054 -0.411878 28 6 0 -2.235559 2.070051 -1.255369 29 1 0 -1.301984 1.573861 -1.536498 30 1 0 -2.639137 2.508266 -2.175559 31 6 0 -0.872498 3.307988 0.479245 32 1 0 -0.808125 4.175548 1.136143 33 6 0 -1.976399 3.191783 -0.276626 34 6 0 -3.065003 4.227439 -0.197522 35 1 0 -4.029202 3.779438 0.066373 36 1 0 -2.841061 4.995410 0.545067 37 1 0 -3.203338 4.720083 -1.166556 38 6 0 0.301912 2.379604 0.557213 39 1 0 0.381705 2.005740 1.587421 40 1 0 0.156354 1.500867 -0.076329 41 6 0 1.639006 3.045192 0.169773 42 1 0 1.600531 3.330247 -0.885330 43 1 0 1.761697 3.969662 0.745934 44 6 0 2.806919 2.125799 0.426840 45 6 0 3.308073 1.384363 -0.578555 46 1 0 2.872410 1.495756 -1.569123 47 6 0 3.313311 2.109373 1.839233 48 1 0 3.826155 3.051895 2.060605 49 1 0 2.480758 2.039104 2.545861 50 1 0 4.003679 1.293521 2.054590 51 6 0 4.431404 0.431043 -0.485046 52 1 0 5.122070 0.507283 -1.323071 53 1 0 4.982584 0.470575 0.450299 54 17 0 3.844215 -1.330719 -0.610345 55 7 0 1.690966 -4.186013 0.611127 56 1 0 1.755936 -4.913306 -0.100690 57 1 0 2.541282 -3.616315 0.590693 58 1 0 1.587591 -4.616096 1.528776 59 1 0 0.840948 -3.543358 0.389670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260247 0.1853487 0.1180976 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.9047581586 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.77D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000089 -0.000048 -0.000088 Rot= 1.000000 -0.000012 -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) = -1298.96645741 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 0.11490118D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001159032 -0.001463056 -0.001635195 2 6 -0.000885553 0.000405448 0.000939679 3 6 -0.000989376 0.000287138 0.001076225 4 6 -0.001072669 0.000147484 0.001011003 5 6 -0.000896393 0.001484377 -0.000571944 6 6 -0.002805906 0.002691717 0.000050051 7 1 -0.000055033 0.000049315 0.000090981 8 1 -0.000109223 0.000027348 0.000094296 9 1 -0.000074856 -0.000017155 -0.000015316 10 1 -0.000046729 0.000069464 -0.000059083 11 1 -0.000073694 0.000043394 0.000049024 12 1 -0.000154954 0.001180593 0.000174383 13 6 0.001775426 -0.001248096 0.000130692 14 1 0.000207926 -0.000327551 -0.000647474 15 1 -0.000154831 0.000411062 -0.000077162 16 1 -0.000128821 -0.000411555 -0.000232954 17 6 0.000058635 -0.000513600 -0.001087940 18 1 0.000318820 -0.000095762 -0.000244352 19 1 -0.000055978 -0.000176636 0.000255034 20 1 -0.000109521 0.000383792 0.000056020 21 6 -0.000362767 -0.000158350 0.000398618 22 1 0.000062533 -0.000055068 -0.000033436 23 1 -0.000034779 0.000000294 0.000070993 24 1 -0.000004266 0.000089190 -0.000029468 25 6 -0.000440207 0.000012422 0.000486597 26 1 0.000020192 -0.000015381 0.000001623 27 1 0.000011174 -0.000021678 -0.000011813 28 6 -0.000220918 -0.000235055 0.000334723 29 1 0.000016443 0.000003892 0.000008616 30 1 0.000013676 -0.000012816 0.000000504 31 6 0.000099126 0.000030898 -0.000130089 32 1 0.000001884 -0.000001527 -0.000009229 33 6 0.000012118 -0.000016163 0.000019206 34 6 0.000103646 0.000066904 0.000032462 35 1 0.000007199 -0.000003800 0.000003096 36 1 -0.000002705 -0.000007981 -0.000008879 37 1 -0.000008423 -0.000011903 0.000001148 38 6 -0.000030863 -0.000103890 -0.000025649 39 1 0.000003946 0.000004280 0.000002649 40 1 0.000005551 0.000000511 0.000004640 41 6 -0.000053519 -0.000063028 -0.000013471 42 1 -0.000005071 0.000011141 0.000003379 43 1 -0.000003748 0.000004086 0.000005003 44 6 -0.000049020 -0.000008548 0.000020217 45 6 -0.000050697 -0.000078158 0.000041131 46 1 0.000004165 0.000021558 -0.000006274 47 6 -0.000087587 0.000043645 0.000021043 48 1 -0.000002595 0.000004765 0.000001159 49 1 0.000004785 -0.000004991 0.000007079 50 1 0.000005903 0.000007535 -0.000007929 51 6 -0.000063563 -0.000007077 0.000193905 52 1 0.000001268 0.000004718 -0.000002228 53 1 -0.000013854 -0.000017538 -0.000003697 54 17 0.000461496 -0.002035808 0.000766387 55 7 0.003252100 -0.001510143 -0.002753361 56 1 0.001162484 -0.000405944 0.000793695 57 1 -0.000371347 0.000433727 -0.000237810 58 1 -0.000090958 0.000127453 -0.000024659 59 1 0.000740897 0.000980106 0.000724149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252100 RMS 0.000633689 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 = 0.17825 NET REACTION COORDINATE UP TO THIS POINT = 3.27438 # 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 -0.560500 -2.261071 -0.862927 2 6 0 -2.681705 0.159857 0.357878 3 6 0 -3.112255 -1.041572 0.774825 4 6 0 -2.399178 -1.747300 1.903303 5 6 0 -1.456699 -2.889030 1.432938 6 6 0 -0.444211 -2.309946 0.487492 7 1 0 -1.846889 0.601462 0.899768 8 1 0 -1.803243 -1.023533 2.468482 9 1 0 -3.125051 -2.174772 2.605190 10 1 0 -0.984122 -3.320353 2.324397 11 1 0 -2.041568 -3.685934 0.965403 12 1 0 0.247676 -1.593657 0.935491 13 6 0 0.279340 -1.331386 -1.682373 14 1 0 0.883305 -1.872371 -2.420006 15 1 0 -0.383401 -0.673965 -2.256825 16 1 0 0.939254 -0.712801 -1.074805 17 6 0 -1.558038 -3.063162 -1.643127 18 1 0 -2.421505 -2.431394 -1.877002 19 1 0 -1.138021 -3.385989 -2.600270 20 1 0 -1.929682 -3.938890 -1.109617 21 6 0 -4.314186 -1.743895 0.207899 22 1 0 -5.156650 -1.669008 0.905365 23 1 0 -4.644257 -1.319187 -0.741600 24 1 0 -4.134496 -2.813635 0.057534 25 6 0 -3.237498 1.010203 -0.750574 26 1 0 -3.546277 0.386657 -1.597650 27 1 0 -4.151585 1.514551 -0.411914 28 6 0 -2.236159 2.069439 -1.254462 29 1 0 -1.302518 1.573094 -1.535228 30 1 0 -2.639239 2.507236 -2.175089 31 6 0 -0.872295 3.308095 0.478856 32 1 0 -0.807555 4.175919 1.135354 33 6 0 -1.976451 3.191761 -0.276595 34 6 0 -3.064810 4.227621 -0.197531 35 1 0 -4.028896 3.779724 0.066925 36 1 0 -2.840577 4.995806 0.544693 37 1 0 -3.203616 4.719808 -1.166715 38 6 0 0.301814 2.379400 0.557114 39 1 0 0.381617 2.005811 1.587429 40 1 0 0.156407 1.500558 -0.076315 41 6 0 1.638841 3.045132 0.169730 42 1 0 1.600314 3.330367 -0.885317 43 1 0 1.761354 3.969556 0.746026 44 6 0 2.806710 2.125802 0.426914 45 6 0 3.307883 1.384116 -0.578389 46 1 0 2.872725 1.496146 -1.569103 47 6 0 3.313041 2.109530 1.839307 48 1 0 3.825673 3.052180 2.060638 49 1 0 2.480677 2.038909 2.546106 50 1 0 4.003761 1.293926 2.054476 51 6 0 4.431099 0.430823 -0.484514 52 1 0 5.121850 0.506719 -1.322504 53 1 0 4.982009 0.469912 0.450934 54 17 0 3.844702 -1.332620 -0.609503 55 7 0 1.700131 -4.188564 0.605805 56 1 0 1.781424 -4.926244 -0.093041 57 1 0 2.543202 -3.608430 0.586602 58 1 0 1.589365 -4.604495 1.529904 59 1 0 0.855749 -3.537321 0.388401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260182 0.1852109 0.1180537 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.5322684323 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000080 0.000155 0.000018 Rot= 1.000000 0.000015 0.000005 -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) = -1298.96683744 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 0.11936023D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000749678 -0.000579687 -0.000240043 2 6 -0.000971939 0.000388441 0.001029027 3 6 -0.001007205 0.000490545 0.000921769 4 6 -0.001327087 0.000290944 0.000976645 5 6 -0.000858445 0.001495581 -0.000182137 6 6 -0.002547248 0.001773361 -0.001518892 7 1 -0.000036154 0.000018101 0.000065961 8 1 -0.000061865 0.000001841 0.000080209 9 1 -0.000051652 -0.000028069 0.000013556 10 1 0.000043882 0.000056796 -0.000052263 11 1 0.000045726 0.000094957 -0.000071243 12 1 0.000507572 0.000846710 0.000356273 13 6 0.001176891 -0.001244720 -0.001188420 14 1 -0.000138245 0.000311615 0.000071944 15 1 0.000293392 -0.000265355 0.000202167 16 1 0.000357600 -0.000350082 -0.000097732 17 6 0.000497667 -0.000889132 -0.000742185 18 1 0.000264335 0.000032030 -0.000196193 19 1 0.000024313 -0.000244514 0.000236666 20 1 -0.000152807 0.000185258 -0.000151626 21 6 -0.000370428 -0.000018566 0.000348958 22 1 -0.000073312 -0.000074510 0.000045149 23 1 -0.000032604 0.000028989 0.000008546 24 1 0.000046330 -0.000025833 -0.000029038 25 6 -0.000381114 0.000024233 0.000443307 26 1 0.000005702 -0.000019199 0.000029938 27 1 -0.000041742 0.000031058 -0.000035526 28 6 -0.000183602 -0.000214718 0.000312408 29 1 -0.000017399 -0.000040250 0.000026017 30 1 -0.000009777 -0.000017672 0.000012291 31 6 0.000072862 0.000009945 -0.000103603 32 1 0.000009572 0.000007244 -0.000009948 33 6 -0.000009954 -0.000032060 0.000038388 34 6 0.000072355 0.000040446 0.000021622 35 1 0.000000883 -0.000000995 0.000007328 36 1 0.000007749 0.000015145 -0.000001244 37 1 0.000000418 -0.000002720 -0.000004509 38 6 -0.000006705 -0.000084919 -0.000024324 39 1 -0.000008272 0.000000943 -0.000001258 40 1 -0.000011073 -0.000008759 0.000002544 41 6 -0.000023600 -0.000034334 -0.000006190 42 1 0.000003512 -0.000002958 -0.000003948 43 1 -0.000001357 -0.000004546 -0.000000022 44 6 -0.000050093 -0.000033843 0.000027477 45 6 -0.000042741 -0.000123098 0.000053905 46 1 -0.000001472 -0.000019232 -0.000001946 47 6 -0.000055679 0.000009816 0.000020430 48 1 -0.000012441 0.000007610 -0.000003791 49 1 -0.000007956 0.000002543 -0.000003133 50 1 0.000003881 0.000008987 0.000006142 51 6 -0.000104750 -0.000116087 0.000173899 52 1 -0.000015001 -0.000045815 0.000000349 53 1 0.000000072 0.000004207 0.000018452 54 17 0.000525406 -0.001812111 0.000765144 55 7 0.002895205 0.001444215 0.000089367 56 1 -0.000255747 0.000342260 -0.000000274 57 1 0.000750279 -0.000357386 0.000069675 58 1 0.000627834 0.000084205 -0.000521003 59 1 -0.000113651 -0.001356856 -0.001285065 ------------------------------------------------------------------- Cartesian Forces: Max 0.002895205 RMS 0.000539587 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 = 0.18097 NET REACTION COORDINATE UP TO THIS POINT = 3.45535 # 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 -0.557813 -2.263931 -0.865811 2 6 0 -2.685386 0.161483 0.361782 3 6 0 -3.116384 -1.039714 0.778483 4 6 0 -2.403848 -1.746022 1.906809 5 6 0 -1.459548 -2.883764 1.431874 6 6 0 -0.450958 -2.301929 0.484768 7 1 0 -1.851092 0.603313 0.904401 8 1 0 -1.809317 -1.022634 2.473992 9 1 0 -3.129302 -2.176838 2.607010 10 1 0 -0.983023 -3.315877 2.320994 11 1 0 -2.043136 -3.681212 0.963835 12 1 0 0.243771 -1.585107 0.932905 13 6 0 0.284214 -1.336233 -1.685939 14 1 0 0.879864 -1.873753 -2.432676 15 1 0 -0.378728 -0.670753 -2.250150 16 1 0 0.953739 -0.726609 -1.078795 17 6 0 -1.555910 -3.065930 -1.646009 18 1 0 -2.411928 -2.428408 -1.891825 19 1 0 -1.131972 -3.401242 -2.596973 20 1 0 -1.939505 -3.933719 -1.108100 21 6 0 -4.315856 -1.744030 0.209178 22 1 0 -5.159140 -1.673521 0.906219 23 1 0 -4.646275 -1.318148 -0.739607 24 1 0 -4.132664 -2.812873 0.056219 25 6 0 -3.239019 1.010342 -0.748900 26 1 0 -3.546010 0.385443 -1.595613 27 1 0 -4.153724 1.515514 -0.413173 28 6 0 -2.236816 2.068549 -1.253221 29 1 0 -1.303456 1.571310 -1.533450 30 1 0 -2.639450 2.505866 -2.174297 31 6 0 -0.871985 3.308061 0.478575 32 1 0 -0.806824 4.176209 1.134618 33 6 0 -1.976456 3.191541 -0.276348 34 6 0 -3.064530 4.227693 -0.197390 35 1 0 -4.028586 3.779923 0.067386 36 1 0 -2.840084 4.996132 0.544505 37 1 0 -3.203531 4.719508 -1.166741 38 6 0 0.301808 2.379012 0.557052 39 1 0 0.381468 2.005728 1.587486 40 1 0 0.156295 1.500017 -0.076154 41 6 0 1.638836 3.044848 0.169712 42 1 0 1.600372 3.330139 -0.885324 43 1 0 1.761264 3.969223 0.746106 44 6 0 2.806602 2.125479 0.427002 45 6 0 3.307692 1.383374 -0.578167 46 1 0 2.872659 1.495337 -1.568943 47 6 0 3.312875 2.109481 1.839387 48 1 0 3.825091 3.052410 2.060534 49 1 0 2.480452 2.038757 2.546103 50 1 0 4.003930 1.294221 2.054753 51 6 0 4.430767 0.430139 -0.483900 52 1 0 5.121251 0.505000 -1.322177 53 1 0 4.981724 0.469341 0.451507 54 17 0 3.845427 -1.335019 -0.608503 55 7 0 1.709336 -4.184912 0.603118 56 1 0 1.794216 -4.925678 -0.092277 57 1 0 2.554483 -3.606660 0.581996 58 1 0 1.604705 -4.600733 1.526203 59 1 0 0.862567 -3.548783 0.370434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260630 0.1850416 0.1180167 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.1454486653 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000218 -0.000064 -0.000187 Rot= 1.000000 -0.000016 -0.000002 -0.000019 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96718070 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 0.12652840D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537954 -0.000693877 -0.000598860 2 6 -0.000969530 0.000451829 0.000994501 3 6 -0.001080761 0.000520519 0.000921422 4 6 -0.001202558 0.000375242 0.000857796 5 6 -0.000802525 0.001314788 -0.000216929 6 6 -0.000791822 0.002076505 -0.000560010 7 1 -0.000090944 0.000037983 0.000077136 8 1 -0.000085860 0.000010025 0.000077933 9 1 -0.000034214 -0.000026061 0.000015338 10 1 0.000020095 0.000082360 -0.000080092 11 1 -0.000036240 0.000061235 -0.000012477 12 1 -0.000394237 -0.000225100 -0.000254031 13 6 0.001521859 -0.001105144 -0.000941004 14 1 -0.000255979 0.000019707 0.000181896 15 1 0.000240058 0.000041936 0.000089330 16 1 -0.000036391 -0.000384949 -0.000271300 17 6 0.000446803 -0.000791459 -0.000775388 18 1 0.000249626 -0.000058909 -0.000235836 19 1 0.000057495 -0.000228835 0.000139436 20 1 -0.000092787 0.000205265 -0.000079852 21 6 -0.000443352 -0.000015598 0.000327186 22 1 -0.000037207 -0.000072854 0.000017481 23 1 -0.000055580 0.000037525 -0.000007217 24 1 0.000032890 0.000011553 -0.000019815 25 6 -0.000391679 0.000058239 0.000389483 26 1 -0.000017085 -0.000017824 0.000037683 27 1 -0.000038357 0.000018669 -0.000006533 28 6 -0.000161192 -0.000215696 0.000299150 29 1 -0.000029088 -0.000030024 0.000037629 30 1 -0.000006318 -0.000024015 0.000013837 31 6 0.000058923 0.000009948 -0.000079676 32 1 0.000017097 0.000007807 -0.000016254 33 6 -0.000017388 -0.000043918 0.000050490 34 6 0.000050479 0.000022632 0.000001252 35 1 -0.000000051 0.000010550 0.000013790 36 1 0.000016152 0.000012342 -0.000001153 37 1 0.000003243 -0.000001982 -0.000003391 38 6 -0.000010205 -0.000067622 -0.000020241 39 1 -0.000001859 -0.000005104 -0.000001448 40 1 -0.000001520 -0.000006348 0.000001896 41 6 -0.000003846 -0.000056505 -0.000019986 42 1 0.000001428 -0.000010517 -0.000002051 43 1 -0.000000295 -0.000008186 -0.000002266 44 6 -0.000034190 -0.000073155 0.000019477 45 6 -0.000065053 -0.000203625 0.000059287 46 1 -0.000003219 -0.000024336 0.000008940 47 6 -0.000052337 0.000022607 0.000017347 48 1 -0.000011417 0.000002138 -0.000001965 49 1 -0.000005360 -0.000003061 -0.000002584 50 1 0.000000660 0.000004397 0.000008454 51 6 -0.000089053 -0.000170167 0.000150868 52 1 -0.000008241 -0.000029879 0.000012637 53 1 -0.000003521 -0.000015103 0.000011909 54 17 0.000555296 -0.001660263 0.000803373 55 7 0.004256987 0.000021286 -0.002763397 56 1 0.000234304 0.000003469 0.000042618 57 1 -0.000299080 0.000339084 -0.000195332 58 1 -0.000563909 0.000078279 0.000909494 59 1 -0.000077096 0.000412197 0.000580019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256987 RMS 0.000556100 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 = 0.18006 NET REACTION COORDINATE UP TO THIS POINT = 3.63540 # 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 -0.556026 -2.266220 -0.868446 2 6 0 -2.689708 0.163667 0.365916 3 6 0 -3.121180 -1.037345 0.782335 4 6 0 -2.408793 -1.744069 1.910191 5 6 0 -1.462808 -2.878232 1.431029 6 6 0 -0.455085 -2.295724 0.482838 7 1 0 -1.856730 0.606241 0.909952 8 1 0 -1.815689 -1.021023 2.479313 9 1 0 -3.133395 -2.178506 2.609019 10 1 0 -0.983841 -3.311051 2.318574 11 1 0 -2.045529 -3.676225 0.962884 12 1 0 0.237000 -1.576174 0.929254 13 6 0 0.289014 -1.341365 -1.689326 14 1 0 0.881049 -1.881374 -2.432476 15 1 0 -0.367762 -0.672933 -2.252575 16 1 0 0.961843 -0.735960 -1.083657 17 6 0 -1.553448 -3.069017 -1.648974 18 1 0 -2.403243 -2.427987 -1.907208 19 1 0 -1.124601 -3.415260 -2.593982 20 1 0 -1.946679 -3.929879 -1.107107 21 6 0 -4.318043 -1.743824 0.210431 22 1 0 -5.162205 -1.677890 0.907057 23 1 0 -4.648919 -1.316775 -0.737722 24 1 0 -4.131104 -2.811801 0.054988 25 6 0 -3.240955 1.010857 -0.747142 26 1 0 -3.546859 0.384547 -1.593164 27 1 0 -4.155990 1.517156 -0.413876 28 6 0 -2.237600 2.067711 -1.251949 29 1 0 -1.304656 1.569237 -1.531355 30 1 0 -2.639617 2.504477 -2.173563 31 6 0 -0.871743 3.308181 0.478244 32 1 0 -0.805939 4.176801 1.133615 33 6 0 -1.976564 3.191427 -0.276123 34 6 0 -3.064276 4.227977 -0.197386 35 1 0 -4.028397 3.780697 0.067999 36 1 0 -2.839258 4.996738 0.544048 37 1 0 -3.203384 4.719358 -1.166943 38 6 0 0.301744 2.378780 0.556953 39 1 0 0.381308 2.005663 1.587459 40 1 0 0.156111 1.499644 -0.076057 41 6 0 1.638834 3.044544 0.169580 42 1 0 1.600442 3.329657 -0.885501 43 1 0 1.761292 3.968929 0.745923 44 6 0 2.806450 2.125080 0.427078 45 6 0 3.307329 1.382327 -0.577831 46 1 0 2.872270 1.493907 -1.568622 47 6 0 3.312626 2.109547 1.839477 48 1 0 3.824479 3.052704 2.060438 49 1 0 2.480084 2.038757 2.546046 50 1 0 4.003907 1.294562 2.055198 51 6 0 4.430346 0.429195 -0.483174 52 1 0 5.120693 0.503204 -1.321611 53 1 0 4.981326 0.468471 0.452205 54 17 0 3.846147 -1.337384 -0.607247 55 7 0 1.721489 -4.183320 0.596705 56 1 0 1.809068 -4.929993 -0.091537 57 1 0 2.561995 -3.599082 0.575879 58 1 0 1.602960 -4.585840 1.526859 59 1 0 0.870574 -3.552298 0.369729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260959 0.1848573 0.1179669 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.7083634602 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.79D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000113 0.000014 -0.000063 Rot= 1.000000 0.000012 0.000013 -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) = -1298.96746043 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 0.12696543D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143766 -0.000244994 -0.000246103 2 6 -0.001006474 0.000490500 0.000935573 3 6 -0.001076527 0.000505029 0.000863005 4 6 -0.001036067 0.000410905 0.000711562 5 6 -0.000527303 0.001108129 -0.000224892 6 6 -0.000934427 0.001381762 -0.000680032 7 1 -0.000089265 0.000049623 0.000082762 8 1 -0.000091386 0.000022747 0.000067864 9 1 -0.000027914 -0.000007857 -0.000005320 10 1 -0.000018317 0.000048169 -0.000025133 11 1 -0.000042888 0.000056825 0.000002061 12 1 -0.000064875 -0.000106560 -0.000091583 13 6 0.001249129 -0.001642325 0.000722229 14 1 0.000819118 -0.000922987 -0.001359391 15 1 -0.000859341 0.000824425 -0.000691504 16 1 0.000336636 0.000065367 0.000325571 17 6 0.000640499 -0.000836046 -0.000844834 18 1 0.000245753 -0.000070451 -0.000187013 19 1 0.000026988 -0.000193337 0.000182371 20 1 -0.000089315 0.000204097 -0.000024230 21 6 -0.000513309 -0.000033963 0.000292141 22 1 0.000028716 -0.000067474 -0.000039502 23 1 -0.000052163 0.000017495 0.000038529 24 1 0.000003320 0.000093777 -0.000015729 25 6 -0.000473694 0.000131203 0.000416624 26 1 -0.000014695 -0.000009723 0.000028542 27 1 -0.000018126 0.000012513 -0.000015849 28 6 -0.000167346 -0.000232723 0.000294390 29 1 -0.000020895 -0.000021384 0.000035089 30 1 0.000003964 -0.000021897 0.000006087 31 6 0.000057054 0.000006974 -0.000070186 32 1 0.000009865 0.000004014 -0.000019271 33 6 -0.000021779 -0.000058727 0.000058564 34 6 0.000058037 0.000038723 0.000012381 35 1 0.000009244 0.000012959 0.000008820 36 1 0.000010298 0.000001087 -0.000016294 37 1 -0.000002946 -0.000006515 -0.000003721 38 6 -0.000007950 -0.000072349 -0.000020718 39 1 -0.000001207 0.000001238 -0.000000255 40 1 -0.000002535 -0.000000927 0.000002827 41 6 0.000008817 -0.000093274 -0.000038617 42 1 -0.000000373 -0.000005444 -0.000002683 43 1 -0.000000094 -0.000002978 -0.000004439 44 6 -0.000025195 -0.000110475 0.000018850 45 6 -0.000075303 -0.000274034 0.000075673 46 1 -0.000005364 -0.000016568 0.000004710 47 6 -0.000044397 0.000006390 0.000017275 48 1 -0.000008450 0.000005693 -0.000001252 49 1 -0.000002596 0.000000091 -0.000000791 50 1 -0.000001590 0.000007974 0.000004055 51 6 -0.000073550 -0.000205497 0.000166778 52 1 -0.000007366 -0.000017925 0.000011366 53 1 -0.000006871 -0.000010717 0.000010504 54 17 0.000558374 -0.001561062 0.000814849 55 7 0.000988470 0.000664674 0.000966784 56 1 0.000134208 -0.000013547 0.000068274 57 1 0.000165881 0.000222743 -0.000112648 58 1 0.001287484 -0.000008566 -0.001219518 59 1 0.000626272 0.000475203 -0.001284599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642325 RMS 0.000449892 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 = 0.18193 NET REACTION COORDINATE UP TO THIS POINT = 3.81734 # 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 -0.555413 -2.267238 -0.870541 2 6 0 -2.693671 0.165648 0.369632 3 6 0 -3.125149 -1.035521 0.785468 4 6 0 -2.412531 -1.742784 1.912802 5 6 0 -1.464267 -2.874115 1.429963 6 6 0 -0.459235 -2.289418 0.480046 7 1 0 -1.863718 0.610188 0.916731 8 1 0 -1.823063 -1.019397 2.485340 9 1 0 -3.137196 -2.180955 2.609387 10 1 0 -0.982879 -3.306853 2.316008 11 1 0 -2.047765 -3.671839 0.962621 12 1 0 0.227824 -1.565220 0.925177 13 6 0 0.294381 -1.346910 -1.692135 14 1 0 0.876314 -1.891029 -2.447224 15 1 0 -0.362877 -0.666428 -2.248310 16 1 0 0.975930 -0.749813 -1.086235 17 6 0 -1.550887 -3.071892 -1.651820 18 1 0 -2.392657 -2.427309 -1.927284 19 1 0 -1.115118 -3.433366 -2.588327 20 1 0 -1.956495 -3.922782 -1.103388 21 6 0 -4.319932 -1.743690 0.211400 22 1 0 -5.164670 -1.681682 0.907522 23 1 0 -4.651760 -1.315442 -0.735882 24 1 0 -4.130166 -2.810592 0.053780 25 6 0 -3.242736 1.011282 -0.745588 26 1 0 -3.547183 0.383408 -1.590954 27 1 0 -4.158290 1.518481 -0.415152 28 6 0 -2.238174 2.066815 -1.250656 29 1 0 -1.305459 1.567148 -1.528661 30 1 0 -2.639083 2.502899 -2.173052 31 6 0 -0.871502 3.308141 0.478117 32 1 0 -0.805111 4.177297 1.132711 33 6 0 -1.976653 3.191155 -0.275731 34 6 0 -3.064060 4.228024 -0.197177 35 1 0 -4.028213 3.781171 0.068738 36 1 0 -2.838566 4.997104 0.543744 37 1 0 -3.203340 4.718900 -1.166975 38 6 0 0.301769 2.378490 0.557009 39 1 0 0.381352 2.005722 1.587642 40 1 0 0.156032 1.499171 -0.075715 41 6 0 1.638904 3.044150 0.169496 42 1 0 1.600498 3.329190 -0.885600 43 1 0 1.761443 3.968558 0.745783 44 6 0 2.806379 2.124573 0.427152 45 6 0 3.306991 1.381235 -0.577561 46 1 0 2.871747 1.492448 -1.568298 47 6 0 3.312555 2.109499 1.839524 48 1 0 3.823983 3.052950 2.060249 49 1 0 2.479997 2.038625 2.546063 50 1 0 4.004137 1.294869 2.055529 51 6 0 4.430037 0.428366 -0.482624 52 1 0 5.120219 0.501652 -1.321193 53 1 0 4.980906 0.467484 0.452795 54 17 0 3.846858 -1.339357 -0.606392 55 7 0 1.727588 -4.180806 0.595372 56 1 0 1.823975 -4.927525 -0.092175 57 1 0 2.561941 -3.585363 0.563995 58 1 0 1.636095 -4.587788 1.522470 59 1 0 0.882913 -3.547232 0.350104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2261436 0.1847033 0.1179335 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.3602027877 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.79D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000250 0.000047 -0.000251 Rot= 1.000000 -0.000018 -0.000006 -0.000027 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96763976 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 0.13588670D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546812 -0.000492579 -0.001528575 2 6 -0.001160435 0.000563230 0.001036792 3 6 -0.001008887 0.000531441 0.000773698 4 6 -0.001078025 0.000333042 0.000673584 5 6 -0.000678185 0.001470969 -0.000196602 6 6 -0.001260039 0.001047820 0.000373519 7 1 -0.000006586 0.000005662 0.000005762 8 1 0.000056556 -0.000050165 -0.000040534 9 1 0.000057231 -0.000040463 -0.000048061 10 1 0.000102371 -0.000022268 -0.000037302 11 1 0.000084685 -0.000047959 -0.000041072 12 1 0.000475223 -0.000124839 0.000061137 13 6 0.000925288 -0.001055034 -0.002207371 14 1 -0.000645188 0.000780973 0.000964629 15 1 0.000794153 -0.000732168 0.000498109 16 1 0.000132020 -0.000355263 -0.000280123 17 6 0.000689364 -0.000980511 -0.000900386 18 1 0.000262330 -0.000095680 -0.000124944 19 1 -0.000048721 -0.000111763 0.000355666 20 1 -0.000078453 0.000228720 -0.000096769 21 6 -0.000498711 0.000100480 0.000189900 22 1 0.000011745 -0.000039193 0.000052386 23 1 -0.000003590 0.000008696 0.000032424 24 1 0.000026642 -0.000062584 -0.000067537 25 6 -0.000525244 0.000133911 0.000381511 26 1 -0.000014888 0.000015126 0.000016048 27 1 -0.000013787 0.000023929 0.000008573 28 6 -0.000148482 -0.000255173 0.000322425 29 1 -0.000016708 -0.000017751 0.000015272 30 1 0.000001458 -0.000002787 -0.000001828 31 6 0.000057853 0.000013389 -0.000081421 32 1 0.000005979 -0.000000335 -0.000005387 33 6 -0.000030307 -0.000061749 0.000055190 34 6 0.000059997 0.000035470 -0.000020351 35 1 0.000007717 0.000007609 0.000014709 36 1 0.000012989 0.000015034 -0.000006488 37 1 -0.000004393 -0.000006348 0.000000482 38 6 -0.000003097 -0.000064414 -0.000003466 39 1 -0.000004042 -0.000003151 -0.000001099 40 1 -0.000008481 -0.000011648 -0.000000154 41 6 0.000014260 -0.000107801 -0.000049870 42 1 0.000002548 -0.000012270 -0.000004865 43 1 0.000000734 -0.000007939 -0.000006113 44 6 -0.000030661 -0.000130554 0.000021787 45 6 -0.000092679 -0.000301631 0.000086345 46 1 0.000002069 -0.000012821 -0.000000664 47 6 -0.000035930 0.000021478 0.000016783 48 1 -0.000006199 -0.000001279 -0.000002575 49 1 -0.000004477 -0.000001499 -0.000003437 50 1 0.000005628 -0.000000210 0.000004945 51 6 -0.000088932 -0.000203370 0.000207407 52 1 0.000011349 -0.000010338 -0.000002582 53 1 0.000004449 0.000008145 0.000011240 54 17 0.000573165 -0.001587974 0.000811753 55 7 0.005163115 0.003580181 -0.005335004 56 1 0.000071249 0.000203099 -0.000121142 57 1 0.000047056 -0.000927558 0.000073348 58 1 -0.001690042 0.000304361 0.001851845 59 1 -0.001020870 -0.001493695 0.002298450 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335004 RMS 0.000811344 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 = 0.17925 NET REACTION COORDINATE UP TO THIS POINT = 3.99658 # 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 -0.553631 -2.269458 -0.872818 2 6 0 -2.697740 0.167794 0.373201 3 6 0 -3.129075 -1.033647 0.788397 4 6 0 -2.416812 -1.741028 1.915393 5 6 0 -1.467773 -2.869156 1.430153 6 6 0 -0.463145 -2.285860 0.480310 7 1 0 -1.868551 0.612827 0.921107 8 1 0 -1.827576 -1.018234 2.488811 9 1 0 -3.140828 -2.181839 2.610738 10 1 0 -0.983863 -3.302467 2.314860 11 1 0 -2.049240 -3.668571 0.962987 12 1 0 0.228631 -1.564073 0.924173 13 6 0 0.297790 -1.351465 -1.695381 14 1 0 0.875689 -1.896494 -2.451007 15 1 0 -0.356485 -0.668221 -2.249262 16 1 0 0.984929 -0.759379 -1.090280 17 6 0 -1.548429 -3.074976 -1.653996 18 1 0 -2.384448 -2.428048 -1.942034 19 1 0 -1.107688 -3.447559 -2.583838 20 1 0 -1.963383 -3.918252 -1.100667 21 6 0 -4.321833 -1.743330 0.212172 22 1 0 -5.166986 -1.683566 0.907827 23 1 0 -4.653401 -1.314524 -0.734849 24 1 0 -4.130038 -2.809703 0.053102 25 6 0 -3.244596 1.011849 -0.744222 26 1 0 -3.547707 0.382816 -1.589196 27 1 0 -4.160433 1.520051 -0.416198 28 6 0 -2.238652 2.065948 -1.249557 29 1 0 -1.306175 1.565229 -1.526504 30 1 0 -2.638443 2.501612 -2.172682 31 6 0 -0.871249 3.308142 0.477830 32 1 0 -0.804563 4.177555 1.132048 33 6 0 -1.976674 3.190931 -0.275571 34 6 0 -3.063798 4.228109 -0.197333 35 1 0 -4.027950 3.781511 0.069018 36 1 0 -2.838049 4.997462 0.543226 37 1 0 -3.203236 4.718522 -1.167326 38 6 0 0.301782 2.378207 0.557012 39 1 0 0.381353 2.005871 1.587805 40 1 0 0.155918 1.498594 -0.075292 41 6 0 1.639010 3.043637 0.169318 42 1 0 1.600676 3.328489 -0.885828 43 1 0 1.761671 3.968113 0.745468 44 6 0 2.806280 2.123924 0.427288 45 6 0 3.306648 1.379905 -0.577113 46 1 0 2.871532 1.491007 -1.567922 47 6 0 3.312472 2.109438 1.839644 48 1 0 3.823715 3.053065 2.060017 49 1 0 2.479956 2.038583 2.546217 50 1 0 4.004279 1.295041 2.055871 51 6 0 4.429785 0.427282 -0.481809 52 1 0 5.119871 0.500317 -1.320507 53 1 0 4.980703 0.466772 0.453550 54 17 0 3.847562 -1.341490 -0.605099 55 7 0 1.738194 -4.174300 0.587195 56 1 0 1.835211 -4.926032 -0.095013 57 1 0 2.577289 -3.587713 0.560499 58 1 0 1.633272 -4.575506 1.518371 59 1 0 0.880077 -3.558170 0.360293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2262202 0.1845389 0.1179003 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.0137206118 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.80D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000121 -0.000100 -0.000027 Rot= 1.000000 0.000013 0.000010 -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) = -1298.96792929 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12799250D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014142 -0.000282654 0.000842190 2 6 -0.001110884 0.000465468 0.000956652 3 6 -0.001012781 0.000658828 0.000642776 4 6 -0.001059356 0.000506626 0.000649148 5 6 -0.000425692 0.000665772 -0.000002068 6 6 -0.000186369 0.001168362 -0.001990500 7 1 -0.000045641 0.000013056 0.000029445 8 1 -0.000026418 0.000018307 0.000017120 9 1 -0.000001400 0.000000073 0.000048542 10 1 -0.000081534 0.000034206 0.000035492 11 1 -0.000053584 0.000046410 -0.000009645 12 1 -0.000110715 -0.000359965 -0.000102472 13 6 0.001534126 -0.001348993 -0.001010969 14 1 -0.000250493 0.000286133 0.000332003 15 1 0.000293707 -0.000212797 0.000227709 16 1 -0.000186339 -0.000282875 -0.000356686 17 6 0.000541370 -0.000949189 -0.000794910 18 1 0.000349648 -0.000151328 -0.000098603 19 1 -0.000087612 -0.000136730 0.000329709 20 1 -0.000032518 0.000251937 -0.000178409 21 6 -0.000459726 0.000109584 0.000173024 22 1 -0.000073369 -0.000069189 0.000053811 23 1 -0.000035896 0.000037659 0.000006427 24 1 0.000036276 -0.000030743 -0.000036291 25 6 -0.000522986 0.000176685 0.000361286 26 1 -0.000034688 0.000007016 0.000040112 27 1 -0.000024337 0.000040243 -0.000000756 28 6 -0.000146227 -0.000221126 0.000297384 29 1 -0.000031206 -0.000035066 0.000027973 30 1 -0.000008777 -0.000015506 0.000012079 31 6 0.000050403 0.000002501 -0.000060094 32 1 0.000014632 0.000010151 -0.000012791 33 6 -0.000016825 -0.000055628 0.000057125 34 6 0.000042023 0.000013249 -0.000003618 35 1 0.000007282 0.000015719 0.000013526 36 1 0.000019917 0.000019696 -0.000012402 37 1 -0.000001189 -0.000001495 -0.000007421 38 6 -0.000002798 -0.000067466 0.000005469 39 1 -0.000007383 -0.000004066 -0.000003287 40 1 -0.000008750 -0.000006181 0.000002690 41 6 0.000015464 -0.000117848 -0.000051104 42 1 0.000002214 -0.000017627 -0.000007338 43 1 -0.000000549 -0.000006740 -0.000009624 44 6 -0.000031821 -0.000149639 0.000021348 45 6 -0.000093577 -0.000319814 0.000089754 46 1 -0.000002075 -0.000028720 0.000007498 47 6 -0.000013080 -0.000003120 0.000008997 48 1 -0.000009566 0.000002836 -0.000002445 49 1 -0.000009291 0.000001879 -0.000002373 50 1 -0.000001320 0.000003720 0.000009067 51 6 -0.000048118 -0.000217222 0.000173491 52 1 -0.000000754 -0.000026840 0.000013177 53 1 -0.000000992 -0.000006489 0.000018274 54 17 0.000609042 -0.001461354 0.000818879 55 7 0.002406760 -0.000800637 0.000077223 56 1 -0.000451544 0.000297627 -0.000062412 57 1 -0.000544456 0.001244317 -0.000300464 58 1 0.000518237 -0.000093746 -0.000138349 59 1 0.000825677 0.001382733 -0.001144372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406760 RMS 0.000464946 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 = 0.17143 NET REACTION COORDINATE UP TO THIS POINT = 4.16802 # 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 -0.553010 -2.270514 -0.874407 2 6 0 -2.702873 0.170456 0.377356 3 6 0 -3.133827 -1.031165 0.791626 4 6 0 -2.420453 -1.739202 1.917654 5 6 0 -1.469017 -2.865430 1.429138 6 6 0 -0.465742 -2.280901 0.476822 7 1 0 -1.875042 0.616271 0.926701 8 1 0 -1.832477 -1.016350 2.492317 9 1 0 -3.143082 -2.183100 2.612646 10 1 0 -0.984008 -3.298468 2.313253 11 1 0 -2.050783 -3.664734 0.962347 12 1 0 0.227354 -1.560440 0.920800 13 6 0 0.302728 -1.357539 -1.699208 14 1 0 0.882428 -1.903977 -2.445896 15 1 0 -0.344308 -0.678050 -2.257826 16 1 0 0.988396 -0.764646 -1.097551 17 6 0 -1.545644 -3.078422 -1.656472 18 1 0 -2.373093 -2.428366 -1.962603 19 1 0 -1.097168 -3.466250 -2.576853 20 1 0 -1.973360 -3.912148 -1.098184 21 6 0 -4.324289 -1.742835 0.213106 22 1 0 -5.170145 -1.688727 0.908996 23 1 0 -4.656946 -1.311988 -0.732681 24 1 0 -4.128525 -2.808274 0.050342 25 6 0 -3.247413 1.013091 -0.742203 26 1 0 -3.550085 0.382751 -1.586245 27 1 0 -4.163170 1.523285 -0.416666 28 6 0 -2.239528 2.065054 -1.248040 29 1 0 -1.307764 1.562198 -1.523523 30 1 0 -2.638088 2.500157 -2.171946 31 6 0 -0.870991 3.308239 0.477692 32 1 0 -0.803536 4.178227 1.131086 33 6 0 -1.976777 3.190776 -0.275139 34 6 0 -3.063496 4.228422 -0.197150 35 1 0 -4.027626 3.782564 0.070433 36 1 0 -2.836748 4.998540 0.542372 37 1 0 -3.203378 4.717923 -1.167568 38 6 0 0.301704 2.377901 0.557120 39 1 0 0.381182 2.005896 1.588037 40 1 0 0.155430 1.498021 -0.074761 41 6 0 1.639050 3.042989 0.169099 42 1 0 1.600771 3.327252 -0.886205 43 1 0 1.761906 3.967640 0.744862 44 6 0 2.806118 2.123172 0.427405 45 6 0 3.306179 1.378398 -0.576692 46 1 0 2.870937 1.488741 -1.567497 47 6 0 3.312360 2.109356 1.839721 48 1 0 3.823204 3.053276 2.059707 49 1 0 2.479726 2.038612 2.546185 50 1 0 4.004391 1.295289 2.056484 51 6 0 4.429484 0.426284 -0.480911 52 1 0 5.119555 0.498287 -1.319662 53 1 0 4.980214 0.465760 0.454576 54 17 0 3.848393 -1.343744 -0.603981 55 7 0 1.746764 -4.171226 0.583995 56 1 0 1.842351 -4.919761 -0.100308 57 1 0 2.573828 -3.566181 0.547214 58 1 0 1.651151 -4.568210 1.517441 59 1 0 0.892382 -3.552899 0.350575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2262830 0.1843693 0.1178599 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.6999894406 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000203 0.000084 -0.000197 Rot= 1.000000 -0.000001 0.000004 -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) = -1298.96815952 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 0.13439376D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225083 -0.000355524 -0.001266674 2 6 -0.001069206 0.000656619 0.000834022 3 6 -0.000967881 0.000298424 0.000733908 4 6 -0.000722383 0.000305359 0.000434737 5 6 -0.000517905 0.001232214 -0.000231840 6 6 -0.000375742 0.000684817 0.000643437 7 1 -0.000034764 0.000019729 0.000020072 8 1 0.000002068 0.000007645 -0.000005233 9 1 0.000044437 0.000011782 -0.000047875 10 1 0.000072562 -0.000009672 -0.000042458 11 1 0.000017550 -0.000021809 -0.000001090 12 1 -0.000198344 -0.000219954 -0.000175145 13 6 0.000935328 -0.002153870 0.001127722 14 1 0.001084525 -0.001432465 -0.001734745 15 1 -0.001471573 0.001433283 -0.001091840 16 1 0.000629413 0.000627125 0.000887066 17 6 0.000484913 -0.000941917 -0.000888184 18 1 0.000423659 -0.000297173 -0.000043043 19 1 -0.000181310 0.000029801 0.000486453 20 1 0.000037943 0.000401813 -0.000184881 21 6 -0.000567625 -0.000039957 0.000209660 22 1 0.000147089 -0.000049409 -0.000101390 23 1 -0.000042758 0.000001886 0.000066843 24 1 -0.000015510 0.000173541 -0.000013408 25 6 -0.000648351 0.000286416 0.000441457 26 1 -0.000027965 0.000005421 0.000001059 27 1 0.000032706 -0.000011853 0.000006914 28 6 -0.000157679 -0.000261531 0.000309493 29 1 -0.000018357 0.000002839 0.000015151 30 1 0.000005195 -0.000006549 -0.000005518 31 6 0.000065095 0.000006299 -0.000068035 32 1 0.000001796 0.000002257 -0.000011692 33 6 -0.000015543 -0.000062559 0.000053675 34 6 0.000079195 0.000056970 -0.000020726 35 1 0.000008260 0.000013740 0.000015633 36 1 0.000007394 -0.000004974 -0.000024602 37 1 -0.000010433 -0.000014040 0.000003714 38 6 -0.000018575 -0.000084052 0.000013612 39 1 0.000001348 0.000003799 0.000002451 40 1 -0.000000736 0.000007981 0.000003568 41 6 0.000011446 -0.000172576 -0.000081687 42 1 -0.000004105 -0.000004107 -0.000001413 43 1 -0.000000420 0.000005680 -0.000006297 44 6 -0.000029607 -0.000174087 0.000024970 45 6 -0.000069063 -0.000353551 0.000099316 46 1 -0.000008225 -0.000003776 -0.000001810 47 6 -0.000025282 -0.000001578 0.000014988 48 1 -0.000001939 0.000004348 -0.000001174 49 1 0.000000786 0.000002893 -0.000004278 50 1 -0.000002306 0.000005784 0.000000815 51 6 -0.000058168 -0.000206362 0.000242227 52 1 0.000001419 -0.000003141 0.000002054 53 1 -0.000008229 -0.000002618 -0.000002194 54 17 0.000585730 -0.001545665 0.000812601 55 7 0.002295611 0.003763194 -0.001638846 56 1 0.000350352 -0.000481870 -0.000213240 57 1 0.000156232 -0.000822244 0.000081920 58 1 0.000088923 0.000013815 -0.000079568 59 1 -0.000526076 -0.000326588 0.000399351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003763194 RMS 0.000586713 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 = 0.17716 NET REACTION COORDINATE UP TO THIS POINT = 4.34518 # 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 -0.551979 -2.272658 -0.876999 2 6 0 -2.707891 0.173061 0.381267 3 6 0 -3.138253 -1.029146 0.794651 4 6 0 -2.424037 -1.737247 1.919780 5 6 0 -1.471719 -2.860973 1.428708 6 6 0 -0.468990 -2.277500 0.475794 7 1 0 -1.881223 0.619702 0.931744 8 1 0 -1.837118 -1.014164 2.495257 9 1 0 -3.145687 -2.183394 2.614162 10 1 0 -0.984639 -3.294233 2.311698 11 1 0 -2.053051 -3.661320 0.963052 12 1 0 0.220685 -1.554352 0.917650 13 6 0 0.308002 -1.363881 -1.701856 14 1 0 0.879793 -1.916096 -2.458766 15 1 0 -0.341779 -0.672664 -2.255506 16 1 0 0.999550 -0.775930 -1.098060 17 6 0 -1.542741 -3.082060 -1.659215 18 1 0 -2.364809 -2.431810 -1.975923 19 1 0 -1.091154 -3.479004 -2.572821 20 1 0 -1.977804 -3.907937 -1.096713 21 6 0 -4.326640 -1.742346 0.213877 22 1 0 -5.172822 -1.691118 0.909026 23 1 0 -4.659648 -1.310472 -0.731247 24 1 0 -4.128657 -2.806771 0.049377 25 6 0 -3.250148 1.014207 -0.740377 26 1 0 -3.551966 0.382709 -1.583906 27 1 0 -4.165731 1.525875 -0.417183 28 6 0 -2.240254 2.064041 -1.246621 29 1 0 -1.308820 1.559824 -1.520767 30 1 0 -2.637257 2.498709 -2.171451 31 6 0 -0.870706 3.308194 0.477500 32 1 0 -0.802883 4.178613 1.130281 33 6 0 -1.976812 3.190462 -0.274807 34 6 0 -3.063199 4.228466 -0.197196 35 1 0 -4.027290 3.783069 0.071315 36 1 0 -2.835939 4.999125 0.541538 37 1 0 -3.203569 4.717083 -1.167974 38 6 0 0.301702 2.377546 0.557298 39 1 0 0.381268 2.006154 1.588431 40 1 0 0.155200 1.497390 -0.074111 41 6 0 1.639146 3.042205 0.168818 42 1 0 1.600794 3.326151 -0.886564 43 1 0 1.762214 3.967093 0.744210 44 6 0 2.805986 2.122233 0.427537 45 6 0 3.305728 1.376631 -0.576178 46 1 0 2.870453 1.486788 -1.567003 47 6 0 3.312348 2.109255 1.839793 48 1 0 3.823091 3.053374 2.059211 49 1 0 2.479811 2.038789 2.546373 50 1 0 4.004521 1.295416 2.056905 51 6 0 4.429211 0.424931 -0.479987 52 1 0 5.119164 0.496789 -1.318850 53 1 0 4.979878 0.464707 0.455462 54 17 0 3.849404 -1.346264 -0.602634 55 7 0 1.755721 -4.162508 0.577909 56 1 0 1.852697 -4.914816 -0.104060 57 1 0 2.586168 -3.563503 0.539177 58 1 0 1.666559 -4.562405 1.510861 59 1 0 0.894614 -3.550636 0.350679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2263930 0.1841913 0.1178274 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.3634406613 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.81D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000143 0.000009 -0.000136 Rot= 1.000000 -0.000001 -0.000003 -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) = -1298.96841178 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 0.12765590D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355006 -0.000387574 -0.000007394 2 6 -0.001037527 0.000517319 0.000780564 3 6 -0.000857426 0.000459129 0.000538942 4 6 -0.000710478 0.000417125 0.000411663 5 6 -0.000508577 0.000789208 -0.000061104 6 6 -0.000871541 0.000315168 -0.001010718 7 1 -0.000050199 0.000017754 0.000036076 8 1 0.000010122 -0.000006139 -0.000006024 9 1 0.000015998 -0.000016402 0.000012951 10 1 0.000019251 0.000015913 -0.000019537 11 1 0.000019058 0.000015862 -0.000035883 12 1 0.000473096 0.000150208 0.000169748 13 6 0.000523936 -0.000672597 -0.002100766 14 1 -0.000617319 0.000867919 0.000957279 15 1 0.001119654 -0.001187878 0.000698222 16 1 0.000035489 -0.000348725 -0.000327131 17 6 0.000624334 -0.000771464 -0.000336595 18 1 -0.000019514 0.000161285 -0.000173109 19 1 0.000170229 -0.000268159 -0.000099144 20 1 -0.000157411 -0.000111531 0.000048860 21 6 -0.000468191 0.000151418 0.000143245 22 1 -0.000032381 -0.000056384 0.000052472 23 1 -0.000024318 0.000015666 0.000028837 24 1 0.000032739 -0.000025749 -0.000044738 25 6 -0.000587862 0.000258605 0.000363149 26 1 -0.000040474 0.000016952 0.000046256 27 1 -0.000038371 0.000046523 0.000016063 28 6 -0.000170201 -0.000190558 0.000280801 29 1 -0.000038726 -0.000033601 0.000032853 30 1 -0.000008337 -0.000016507 0.000012839 31 6 0.000049587 0.000008960 -0.000051638 32 1 0.000014204 0.000004314 -0.000014138 33 6 -0.000013733 -0.000047268 0.000049304 34 6 0.000051716 0.000029738 -0.000023709 35 1 0.000014692 0.000016997 0.000016495 36 1 0.000020309 0.000020733 -0.000012364 37 1 -0.000003184 -0.000005867 -0.000002397 38 6 -0.000008144 -0.000066355 0.000028145 39 1 -0.000005601 -0.000003597 -0.000002196 40 1 -0.000009922 -0.000015063 0.000000899 41 6 0.000013626 -0.000151527 -0.000069165 42 1 0.000002141 -0.000020281 -0.000008557 43 1 0.000000552 -0.000014202 -0.000011501 44 6 -0.000035112 -0.000178986 0.000026097 45 6 -0.000097654 -0.000353794 0.000101271 46 1 0.000001580 -0.000028604 0.000005199 47 6 -0.000006551 -0.000003574 0.000009819 48 1 -0.000006751 -0.000001540 -0.000006265 49 1 -0.000007420 0.000002813 -0.000000835 50 1 -0.000000088 0.000000192 0.000008485 51 6 -0.000037479 -0.000232150 0.000198826 52 1 0.000002140 -0.000024981 0.000010925 53 1 0.000003608 -0.000004589 0.000022892 54 17 0.000641822 -0.001431784 0.000807726 55 7 0.002142628 0.000876580 -0.001560343 56 1 -0.000232517 0.000501823 0.000097778 57 1 -0.000117198 0.000562296 -0.000133427 58 1 -0.000047212 0.000207522 0.000135150 59 1 0.000509905 0.000229405 -0.000031154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142628 RMS 0.000428454 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 = 0.17713 NET REACTION COORDINATE UP TO THIS POINT = 4.52231 # 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 -0.550222 -2.275003 -0.879021 2 6 0 -2.713467 0.175940 0.385374 3 6 0 -3.142895 -1.026812 0.797682 4 6 0 -2.427173 -1.735214 1.921648 5 6 0 -1.473764 -2.856999 1.427861 6 6 0 -0.472004 -2.273620 0.473672 7 1 0 -1.887562 0.623039 0.936641 8 1 0 -1.840175 -1.012235 2.497129 9 1 0 -3.147053 -2.183618 2.616342 10 1 0 -0.984646 -3.290571 2.309644 11 1 0 -2.054355 -3.657970 0.962368 12 1 0 0.221331 -1.551874 0.915248 13 6 0 0.312193 -1.369862 -1.705699 14 1 0 0.885469 -1.922176 -2.456553 15 1 0 -0.331731 -0.684098 -2.263504 16 1 0 1.004337 -0.781990 -1.103680 17 6 0 -1.539911 -3.086138 -1.661379 18 1 0 -2.355135 -2.432356 -1.990690 19 1 0 -1.083455 -3.494932 -2.568157 20 1 0 -1.985372 -3.904489 -1.095084 21 6 0 -4.329196 -1.741818 0.214924 22 1 0 -5.175519 -1.695423 0.910425 23 1 0 -4.663327 -1.308234 -0.728992 24 1 0 -4.127765 -2.805255 0.047116 25 6 0 -3.253672 1.015868 -0.738056 26 1 0 -3.555639 0.383367 -1.580687 27 1 0 -4.168726 1.529744 -0.416697 28 6 0 -2.241410 2.063040 -1.245062 29 1 0 -1.310829 1.556519 -1.517813 30 1 0 -2.637052 2.497238 -2.170707 31 6 0 -0.870391 3.308201 0.477223 32 1 0 -0.801858 4.179189 1.129172 33 6 0 -1.976861 3.190231 -0.274510 34 6 0 -3.062777 4.228755 -0.197254 35 1 0 -4.026755 3.784115 0.072822 36 1 0 -2.834466 5.000314 0.540261 37 1 0 -3.203877 4.716203 -1.168515 38 6 0 0.301606 2.377064 0.557413 39 1 0 0.381115 2.006161 1.588720 40 1 0 0.154625 1.496597 -0.073497 41 6 0 1.639206 3.041207 0.168447 42 1 0 1.600880 3.324489 -0.887113 43 1 0 1.762501 3.966352 0.743328 44 6 0 2.805796 2.121134 0.427715 45 6 0 3.305256 1.374590 -0.575539 46 1 0 2.870057 1.484160 -1.566446 47 6 0 3.312256 2.109133 1.839914 48 1 0 3.822842 3.053479 2.058652 49 1 0 2.479666 2.039101 2.546481 50 1 0 4.004510 1.295525 2.057645 51 6 0 4.429050 0.423566 -0.478720 52 1 0 5.118972 0.494722 -1.317652 53 1 0 4.979550 0.463631 0.456824 54 17 0 3.850634 -1.349029 -0.601019 55 7 0 1.764518 -4.154442 0.571938 56 1 0 1.860468 -4.905114 -0.110781 57 1 0 2.590300 -3.548550 0.529005 58 1 0 1.679976 -4.552836 1.505980 59 1 0 0.902386 -3.545959 0.347507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2265136 0.1840112 0.1177928 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.1032370140 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.82D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000196 0.000067 -0.000168 Rot= 1.000000 0.000001 -0.000000 -0.000021 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96865418 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 0.13119899D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140429 -0.000483068 -0.000224135 2 6 -0.000937850 0.000550695 0.000660886 3 6 -0.000793998 0.000307732 0.000525896 4 6 -0.000520561 0.000345831 0.000307170 5 6 -0.000408502 0.000737325 -0.000137185 6 6 -0.000090829 0.000612714 -0.000402164 7 1 -0.000065481 0.000040088 0.000053179 8 1 -0.000030335 0.000028859 0.000023245 9 1 -0.000015107 0.000002610 0.000012475 10 1 -0.000015800 0.000039176 -0.000017895 11 1 -0.000017499 0.000034970 -0.000003841 12 1 -0.000252441 -0.000194816 -0.000142584 13 6 0.001396125 -0.001733374 0.000273437 14 1 0.000395992 -0.000597090 -0.000504727 15 1 -0.000754580 0.000889162 -0.000549983 16 1 0.000032958 0.000120649 0.000091131 17 6 0.000352940 -0.000743273 -0.000527421 18 1 0.000245100 -0.000213815 -0.000116013 19 1 -0.000019523 -0.000039177 0.000225776 20 1 0.000024660 0.000198146 -0.000089122 21 6 -0.000465122 0.000052643 0.000187171 22 1 0.000021974 -0.000054470 -0.000013407 23 1 -0.000044584 0.000020570 0.000043228 24 1 0.000002575 0.000074604 -0.000022370 25 6 -0.000648932 0.000326078 0.000418664 26 1 -0.000045421 0.000007546 0.000029408 27 1 -0.000008512 0.000029440 0.000007857 28 6 -0.000204599 -0.000183256 0.000272651 29 1 -0.000030336 -0.000026050 0.000031611 30 1 0.000002124 -0.000016037 0.000004840 31 6 0.000056646 0.000000976 -0.000055148 32 1 0.000009741 0.000005330 -0.000014990 33 6 -0.000013896 -0.000036086 0.000048173 34 6 0.000073609 0.000066426 -0.000011538 35 1 0.000008847 0.000017562 0.000016374 36 1 0.000015273 0.000007224 -0.000023663 37 1 -0.000005395 -0.000011494 -0.000002613 38 6 -0.000023707 -0.000084599 0.000017723 39 1 -0.000001341 0.000001637 0.000002184 40 1 -0.000003340 -0.000003611 0.000008554 41 6 0.000006349 -0.000183991 -0.000079767 42 1 0.000000836 -0.000017258 -0.000005289 43 1 0.000003013 -0.000003474 -0.000009732 44 6 -0.000034063 -0.000198180 0.000023058 45 6 -0.000073716 -0.000363710 0.000105922 46 1 -0.000005808 -0.000027873 0.000006424 47 6 -0.000016129 -0.000015873 0.000011353 48 1 -0.000001617 0.000002504 -0.000005613 49 1 -0.000000992 0.000004493 -0.000000063 50 1 -0.000001773 0.000002932 0.000007709 51 6 -0.000035452 -0.000231062 0.000221498 52 1 -0.000000744 -0.000023357 0.000012628 53 1 -0.000006747 -0.000013733 0.000010248 54 17 0.000646470 -0.001429914 0.000801548 55 7 0.002138196 0.002104812 -0.001183313 56 1 0.000034708 -0.000035561 -0.000184767 57 1 0.000011080 0.000088266 -0.000083680 58 1 0.000055725 0.000102818 0.000024479 59 1 -0.000080635 0.000140382 -0.000075480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138196 RMS 0.000401827 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 = 0.18044 NET REACTION COORDINATE UP TO THIS POINT = 4.70275 # 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 -0.549343 -2.277459 -0.881098 2 6 0 -2.719034 0.178936 0.389279 3 6 0 -3.147398 -1.024577 0.800495 4 6 0 -2.430202 -1.733092 1.923310 5 6 0 -1.476063 -2.853198 1.426972 6 6 0 -0.474824 -2.270550 0.471487 7 1 0 -1.894201 0.626800 0.941605 8 1 0 -1.843812 -1.009941 2.499236 9 1 0 -3.148816 -2.183563 2.617969 10 1 0 -0.985617 -3.286923 2.307975 11 1 0 -2.056730 -3.654545 0.962234 12 1 0 0.216762 -1.547745 0.911995 13 6 0 0.317298 -1.376493 -1.708786 14 1 0 0.889097 -1.931793 -2.459691 15 1 0 -0.326888 -0.684824 -2.265715 16 1 0 1.008597 -0.788625 -1.106418 17 6 0 -1.537229 -3.090254 -1.663788 18 1 0 -2.348603 -2.437328 -2.001898 19 1 0 -1.077479 -3.505545 -2.565112 20 1 0 -1.987654 -3.903114 -1.094932 21 6 0 -4.331822 -1.741196 0.215973 22 1 0 -5.178211 -1.698693 0.911522 23 1 0 -4.666922 -1.306178 -0.726910 24 1 0 -4.127606 -2.803619 0.045574 25 6 0 -3.257409 1.017727 -0.735715 26 1 0 -3.559440 0.384234 -1.577564 27 1 0 -4.171817 1.533677 -0.416092 28 6 0 -2.242700 2.062152 -1.243490 29 1 0 -1.312858 1.553475 -1.514809 30 1 0 -2.636720 2.495900 -2.170067 31 6 0 -0.870081 3.308191 0.476939 32 1 0 -0.800908 4.179718 1.128103 33 6 0 -1.976944 3.190066 -0.274192 34 6 0 -3.062349 4.229137 -0.197319 35 1 0 -4.026289 3.785221 0.074039 36 1 0 -2.833174 5.001455 0.539101 37 1 0 -3.204039 4.715472 -1.169046 38 6 0 0.301499 2.376579 0.557556 39 1 0 0.381036 2.006320 1.589090 40 1 0 0.154110 1.495766 -0.072770 41 6 0 1.639271 3.040095 0.168017 42 1 0 1.600951 3.322784 -0.887697 43 1 0 1.762865 3.965549 0.742357 44 6 0 2.805587 2.119866 0.427860 45 6 0 3.304747 1.372333 -0.574890 46 1 0 2.869538 1.481350 -1.565847 47 6 0 3.312200 2.108971 1.839987 48 1 0 3.822762 3.053519 2.057929 49 1 0 2.479659 2.039499 2.546658 50 1 0 4.004498 1.295569 2.058335 51 6 0 4.428838 0.421948 -0.477472 52 1 0 5.118720 0.492641 -1.316466 53 1 0 4.979178 0.462326 0.458117 54 17 0 3.851983 -1.352006 -0.599372 55 7 0 1.774352 -4.144761 0.565861 56 1 0 1.869507 -4.895724 -0.116956 57 1 0 2.597690 -3.535720 0.519745 58 1 0 1.693872 -4.543038 1.500625 59 1 0 0.908507 -3.540725 0.344294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2266494 0.1838229 0.1177558 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.8320831277 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000127 0.000109 -0.000145 Rot= 1.000000 -0.000002 -0.000004 -0.000019 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96888819 A.U. after 11 cycles NFock= 11 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 0.12918654D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331618 -0.000382657 -0.000589310 2 6 -0.000892781 0.000462351 0.000621799 3 6 -0.000681779 0.000362270 0.000429696 4 6 -0.000456054 0.000309123 0.000243845 5 6 -0.000424643 0.000650426 -0.000149693 6 6 -0.000557875 0.000271064 -0.000180623 7 1 -0.000078841 0.000038745 0.000055165 8 1 -0.000023975 0.000014075 0.000010378 9 1 -0.000006181 0.000003530 0.000017948 10 1 0.000012672 0.000035162 -0.000036772 11 1 -0.000010827 0.000031117 -0.000014223 12 1 0.000174538 0.000129253 0.000044695 13 6 -0.000236902 -0.000457765 -0.000733855 14 1 0.000064002 -0.000102110 -0.000174908 15 1 0.000568468 -0.000715400 0.000178655 16 1 0.000440617 0.000035273 0.000177240 17 6 0.000578668 -0.000624060 -0.000255641 18 1 -0.000057465 0.000141856 -0.000183684 19 1 0.000187487 -0.000251811 -0.000132602 20 1 -0.000158849 -0.000198424 0.000132000 21 6 -0.000413855 0.000089154 0.000173168 22 1 -0.000014271 -0.000051732 0.000014395 23 1 -0.000048811 0.000022894 0.000040575 24 1 0.000007571 0.000030282 -0.000029738 25 6 -0.000617505 0.000317331 0.000383072 26 1 -0.000057804 0.000019184 0.000045173 27 1 -0.000036859 0.000053670 0.000014185 28 6 -0.000219455 -0.000143809 0.000248537 29 1 -0.000043446 -0.000034255 0.000041686 30 1 -0.000001384 -0.000018450 0.000013260 31 6 0.000045911 0.000002964 -0.000052335 32 1 0.000014686 0.000005078 -0.000016805 33 6 -0.000015455 -0.000024742 0.000043722 34 6 0.000070261 0.000072700 -0.000014998 35 1 0.000010417 0.000020107 0.000019311 36 1 0.000021233 0.000018945 -0.000016520 37 1 -0.000002929 -0.000007751 -0.000004970 38 6 -0.000020679 -0.000083218 0.000022108 39 1 -0.000003355 0.000000371 0.000002557 40 1 -0.000011345 -0.000011395 0.000005617 41 6 0.000008810 -0.000184758 -0.000075392 42 1 0.000000634 -0.000024280 -0.000008472 43 1 0.000003479 -0.000013254 -0.000014534 44 6 -0.000037083 -0.000202383 0.000029876 45 6 -0.000079104 -0.000373745 0.000106596 46 1 -0.000004759 -0.000036223 0.000006668 47 6 -0.000008643 -0.000021970 0.000012342 48 1 -0.000003484 -0.000000874 -0.000009734 49 1 -0.000002969 0.000005614 0.000000404 50 1 -0.000001570 0.000001174 0.000009814 51 6 -0.000024541 -0.000239488 0.000216865 52 1 -0.000002406 -0.000030620 0.000016065 53 1 -0.000003282 -0.000014517 0.000020843 54 17 0.000666943 -0.001390993 0.000787574 55 7 0.001539943 0.001930799 -0.001071411 56 1 0.000142134 0.000103707 -0.000047848 57 1 0.000048062 0.000162975 -0.000123504 58 1 0.000156235 0.000179365 -0.000190153 59 1 0.000166778 0.000120126 -0.000058106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930799 RMS 0.000328300 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 = 0.18240 NET REACTION COORDINATE UP TO THIS POINT = 4.88515 # 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 -0.547900 -2.279781 -0.883258 2 6 0 -2.724421 0.181759 0.393002 3 6 0 -3.151500 -1.022528 0.803064 4 6 0 -2.432795 -1.731183 1.924750 5 6 0 -1.478263 -2.849584 1.426025 6 6 0 -0.477453 -2.267605 0.469742 7 1 0 -1.900673 0.630382 0.946364 8 1 0 -1.846558 -1.007939 2.500705 9 1 0 -3.150054 -2.183207 2.619740 10 1 0 -0.985954 -3.283664 2.305829 11 1 0 -2.058631 -3.651347 0.961686 12 1 0 0.215254 -1.544624 0.909600 13 6 0 0.321045 -1.382261 -1.711557 14 1 0 0.891113 -1.941943 -2.462095 15 1 0 -0.318033 -0.694912 -2.273179 16 1 0 1.016923 -0.795576 -1.110599 17 6 0 -1.534379 -3.094635 -1.665895 18 1 0 -2.339795 -2.439073 -2.015738 19 1 0 -1.069983 -3.520791 -2.560821 20 1 0 -1.993821 -3.900652 -1.093038 21 6 0 -4.334227 -1.740699 0.217086 22 1 0 -5.180369 -1.702523 0.913140 23 1 0 -4.670930 -1.303927 -0.724399 24 1 0 -4.127165 -2.802026 0.043519 25 6 0 -3.261295 1.019679 -0.733227 26 1 0 -3.564002 0.385440 -1.574210 27 1 0 -4.174863 1.537899 -0.414896 28 6 0 -2.244146 2.061263 -1.241899 29 1 0 -1.315223 1.550174 -1.511742 30 1 0 -2.636635 2.494545 -2.169345 31 6 0 -0.869777 3.308145 0.476633 32 1 0 -0.799841 4.180261 1.126924 33 6 0 -1.977045 3.189896 -0.273885 34 6 0 -3.061860 4.229601 -0.197352 35 1 0 -4.025729 3.786557 0.075625 36 1 0 -2.831557 5.002826 0.537774 37 1 0 -3.204303 4.714681 -1.169595 38 6 0 0.301345 2.375991 0.557701 39 1 0 0.380866 2.006395 1.589472 40 1 0 0.153386 1.494830 -0.072026 41 6 0 1.639308 3.038844 0.167555 42 1 0 1.600997 3.320774 -0.888358 43 1 0 1.763203 3.964645 0.741248 44 6 0 2.805371 2.118528 0.428044 45 6 0 3.304280 1.369986 -0.574179 46 1 0 2.869074 1.478306 -1.565210 47 6 0 3.312148 2.108804 1.840089 48 1 0 3.822693 3.053561 2.057131 49 1 0 2.479617 2.040008 2.546834 50 1 0 4.004449 1.295605 2.059156 51 6 0 4.428754 0.420382 -0.476072 52 1 0 5.118633 0.490489 -1.315092 53 1 0 4.978843 0.461072 0.459638 54 17 0 3.853479 -1.354958 -0.597688 55 7 0 1.782439 -4.134082 0.559447 56 1 0 1.881387 -4.886289 -0.121893 57 1 0 2.603319 -3.521619 0.511062 58 1 0 1.706825 -4.532051 1.494627 59 1 0 0.913464 -3.534052 0.338935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2267979 0.1836466 0.1177254 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.6086145143 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000180 0.000063 -0.000173 Rot= 1.000000 0.000003 -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) = -1298.96910993 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 0.12816635D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061939 -0.000433552 -0.000015171 2 6 -0.000839812 0.000453483 0.000567164 3 6 -0.000635819 0.000336789 0.000378296 4 6 -0.000406268 0.000359882 0.000196647 5 6 -0.000271493 0.000451116 -0.000134316 6 6 -0.000266959 0.000458373 -0.000337770 7 1 -0.000076443 0.000043802 0.000053371 8 1 -0.000029039 0.000025473 0.000016310 9 1 -0.000015545 -0.000015577 0.000023639 10 1 -0.000033140 0.000026359 0.000000254 11 1 -0.000026911 0.000036384 -0.000004581 12 1 -0.000148193 -0.000021572 -0.000092706 13 6 0.002146801 -0.001919211 -0.000338747 14 1 -0.000024073 0.000058607 0.000390791 15 1 -0.000708577 0.000940971 -0.000467958 16 1 -0.000459755 -0.000306178 -0.000375179 17 6 0.000245724 -0.000735029 -0.000490379 18 1 0.000288179 -0.000291450 -0.000063404 19 1 -0.000075544 0.000002067 0.000294628 20 1 0.000088369 0.000241213 -0.000157353 21 6 -0.000391580 0.000102359 0.000158580 22 1 -0.000024266 -0.000050515 0.000028390 23 1 -0.000042408 0.000021046 0.000044352 24 1 0.000006676 0.000009070 -0.000033929 25 6 -0.000634459 0.000334323 0.000393207 26 1 -0.000060335 0.000016798 0.000039970 27 1 -0.000032368 0.000051982 0.000023140 28 6 -0.000235475 -0.000126366 0.000241536 29 1 -0.000030073 -0.000036190 0.000035024 30 1 -0.000002365 -0.000013585 0.000007584 31 6 0.000048804 0.000001135 -0.000054506 32 1 0.000012934 0.000007155 -0.000015660 33 6 -0.000020034 -0.000009087 0.000042735 34 6 0.000080054 0.000100139 -0.000011668 35 1 0.000009156 0.000021431 0.000020039 36 1 0.000020986 0.000015872 -0.000019697 37 1 -0.000003629 -0.000008439 -0.000004942 38 6 -0.000033493 -0.000089864 0.000016775 39 1 -0.000002391 0.000000128 0.000002980 40 1 -0.000004505 -0.000011214 0.000009346 41 6 0.000000502 -0.000204391 -0.000082184 42 1 0.000000624 -0.000025181 -0.000007883 43 1 0.000003494 -0.000009863 -0.000013866 44 6 -0.000035810 -0.000221489 0.000020058 45 6 -0.000076470 -0.000371870 0.000114205 46 1 -0.000004339 -0.000037020 0.000010411 47 6 -0.000013691 -0.000023818 0.000013645 48 1 -0.000000377 -0.000000171 -0.000008883 49 1 -0.000001024 0.000006111 0.000002027 50 1 -0.000001166 -0.000000494 0.000010074 51 6 -0.000018115 -0.000263648 0.000224228 52 1 0.000002483 -0.000023194 0.000017042 53 1 -0.000004566 -0.000016029 0.000017050 54 17 0.000686779 -0.001360469 0.000778538 55 7 0.001763261 0.001764217 -0.001252818 56 1 -0.000056376 0.000363165 -0.000011731 57 1 0.000000440 0.000271744 -0.000125142 58 1 0.000013179 0.000239799 -0.000047092 59 1 0.000266501 -0.000135524 -0.000024469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146801 RMS 0.000394118 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 = 0.18307 NET REACTION COORDINATE UP TO THIS POINT = 5.06822 # 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 -0.547120 -2.282524 -0.884978 2 6 0 -2.729626 0.184625 0.396423 3 6 0 -3.155390 -1.020465 0.805307 4 6 0 -2.435311 -1.729243 1.925952 5 6 0 -1.480310 -2.846674 1.425246 6 6 0 -0.480388 -2.264752 0.468057 7 1 0 -1.907258 0.634262 0.951067 8 1 0 -1.849371 -1.005917 2.502128 9 1 0 -3.151387 -2.182965 2.621124 10 1 0 -0.987329 -3.281025 2.304559 11 1 0 -2.060946 -3.648388 0.961198 12 1 0 0.211452 -1.540779 0.906640 13 6 0 0.325873 -1.389011 -1.715244 14 1 0 0.898724 -1.948599 -2.460332 15 1 0 -0.314189 -0.695588 -2.276424 16 1 0 1.016236 -0.800687 -1.113345 17 6 0 -1.531986 -3.098936 -1.667826 18 1 0 -2.334359 -2.445080 -2.024942 19 1 0 -1.064832 -3.530048 -2.557925 20 1 0 -1.994908 -3.900707 -1.093472 21 6 0 -4.336647 -1.740084 0.218141 22 1 0 -5.182303 -1.706609 0.915263 23 1 0 -4.675359 -1.301199 -0.721663 24 1 0 -4.126736 -2.800412 0.040888 25 6 0 -3.265303 1.021894 -0.730723 26 1 0 -3.569330 0.387119 -1.570761 27 1 0 -4.177699 1.542610 -0.413008 28 6 0 -2.245679 2.060596 -1.240420 29 1 0 -1.317652 1.547070 -1.508796 30 1 0 -2.636637 2.493443 -2.168728 31 6 0 -0.869467 3.308174 0.476276 32 1 0 -0.798684 4.180907 1.125662 33 6 0 -1.977150 3.189918 -0.273643 34 6 0 -3.061284 4.230360 -0.197427 35 1 0 -4.025095 3.788350 0.077444 36 1 0 -2.829612 5.004586 0.536242 37 1 0 -3.204598 4.714035 -1.170246 38 6 0 0.301143 2.375414 0.557828 39 1 0 0.380640 2.006515 1.589852 40 1 0 0.152690 1.493842 -0.071224 41 6 0 1.639326 3.037504 0.167039 42 1 0 1.601036 3.318551 -0.889107 43 1 0 1.763560 3.963717 0.739982 44 6 0 2.805132 2.117093 0.428221 45 6 0 3.303813 1.367558 -0.573443 46 1 0 2.868535 1.475000 -1.564517 47 6 0 3.312058 2.108581 1.840203 48 1 0 3.822716 3.053492 2.056302 49 1 0 2.479550 2.040585 2.547047 50 1 0 4.004281 1.295517 2.060040 51 6 0 4.428622 0.418665 -0.474604 52 1 0 5.118642 0.488244 -1.313538 53 1 0 4.978366 0.459567 0.461282 54 17 0 3.854849 -1.357918 -0.596029 55 7 0 1.791952 -4.123624 0.553392 56 1 0 1.889950 -4.873348 -0.129784 57 1 0 2.608541 -3.505090 0.501781 58 1 0 1.719888 -4.521219 1.488814 59 1 0 0.920731 -3.529790 0.336035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2269377 0.1834690 0.1176905 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.3976278329 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.84D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000103 0.000163 -0.000119 Rot= 1.000000 -0.000004 -0.000006 -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) = -1298.96932552 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12982884D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295417 -0.000313924 -0.000394073 2 6 -0.000821636 0.000452121 0.000542521 3 6 -0.000593796 0.000286911 0.000351141 4 6 -0.000372319 0.000236135 0.000198527 5 6 -0.000422706 0.000566905 -0.000134721 6 6 -0.000415547 0.000301205 -0.000521455 7 1 -0.000059233 0.000027858 0.000037794 8 1 -0.000018966 0.000014732 0.000007637 9 1 -0.000012478 0.000021094 0.000010720 10 1 0.000021658 0.000029500 -0.000037705 11 1 -0.000010186 0.000024755 -0.000008190 12 1 0.000053036 0.000121178 0.000039172 13 6 -0.001308313 0.000288161 -0.000252356 14 1 0.000310111 -0.000523848 -0.000779439 15 1 0.000885425 -0.001190899 0.000296457 16 1 0.000746558 0.000285945 0.000457162 17 6 0.000584916 -0.000686416 -0.000189995 18 1 -0.000094256 0.000168036 -0.000173507 19 1 0.000175789 -0.000242622 -0.000150621 20 1 -0.000155630 -0.000213182 0.000155279 21 6 -0.000405103 0.000021111 0.000167674 22 1 0.000054093 -0.000044762 -0.000038605 23 1 -0.000042945 0.000003969 0.000071737 24 1 -0.000013349 0.000106712 -0.000018743 25 6 -0.000653611 0.000371966 0.000416447 26 1 -0.000050473 0.000023601 0.000033796 27 1 -0.000017003 0.000040171 0.000014385 28 6 -0.000255769 -0.000121684 0.000239545 29 1 -0.000039555 -0.000022121 0.000030858 30 1 0.000000535 -0.000014182 0.000008789 31 6 0.000046102 0.000003463 -0.000062451 32 1 0.000011184 0.000000729 -0.000015851 33 6 -0.000019305 -0.000004007 0.000034896 34 6 0.000087918 0.000127832 -0.000005959 35 1 0.000020167 0.000025290 0.000015655 36 1 0.000017400 0.000009292 -0.000027710 37 1 -0.000005410 -0.000009683 0.000000050 38 6 -0.000033165 -0.000098092 0.000022776 39 1 -0.000002937 0.000002512 0.000002991 40 1 -0.000012558 -0.000007560 0.000007410 41 6 0.000000374 -0.000219897 -0.000092573 42 1 -0.000000036 -0.000022341 -0.000007065 43 1 0.000003087 -0.000010906 -0.000014775 44 6 -0.000042138 -0.000223162 0.000035164 45 6 -0.000067225 -0.000397629 0.000114042 46 1 -0.000004394 -0.000030966 0.000004969 47 6 -0.000011508 -0.000028077 0.000014182 48 1 -0.000000079 -0.000000921 -0.000009650 49 1 -0.000000720 0.000007640 0.000000180 50 1 -0.000003362 0.000001188 0.000008622 51 6 -0.000012078 -0.000242699 0.000247088 52 1 -0.000001554 -0.000025449 0.000015177 53 1 -0.000005042 -0.000012734 0.000016856 54 17 0.000689244 -0.001386397 0.000752307 55 7 0.001791778 0.002343428 -0.001068619 56 1 0.000281607 -0.000202710 -0.000171465 57 1 0.000003210 0.000036991 -0.000070775 58 1 0.000219538 0.000020172 -0.000003146 59 1 -0.000314761 0.000326267 -0.000122557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343428 RMS 0.000377928 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 = 0.18173 NET REACTION COORDINATE UP TO THIS POINT = 5.24995 # 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 -0.546512 -2.284171 -0.886602 2 6 0 -2.734499 0.187224 0.399586 3 6 0 -3.158848 -1.018783 0.807260 4 6 0 -2.437478 -1.727614 1.926978 5 6 0 -1.482478 -2.843691 1.424262 6 6 0 -0.482439 -2.263004 0.465950 7 1 0 -1.913596 0.637881 0.955604 8 1 0 -1.851803 -1.004078 2.503187 9 1 0 -3.152576 -2.182362 2.622441 10 1 0 -0.987634 -3.278276 2.302382 11 1 0 -2.063159 -3.645670 0.960831 12 1 0 0.208412 -1.537492 0.904185 13 6 0 0.328278 -1.393633 -1.716486 14 1 0 0.897840 -1.961009 -2.463803 15 1 0 -0.304700 -0.707870 -2.285073 16 1 0 1.026220 -0.806971 -1.116695 17 6 0 -1.529253 -3.103436 -1.669609 18 1 0 -2.326755 -2.448662 -2.037946 19 1 0 -1.057467 -3.544407 -2.553475 20 1 0 -1.999191 -3.899297 -1.091644 21 6 0 -4.338805 -1.739616 0.219088 22 1 0 -5.183474 -1.710759 0.917361 23 1 0 -4.680120 -1.298410 -0.718610 24 1 0 -4.126430 -2.798575 0.037952 25 6 0 -3.269210 1.024086 -0.728190 26 1 0 -3.574915 0.389017 -1.567306 27 1 0 -4.180303 1.547302 -0.410809 28 6 0 -2.247209 2.059872 -1.238960 29 1 0 -1.320207 1.543814 -1.505854 30 1 0 -2.636665 2.492226 -2.168117 31 6 0 -0.869136 3.308125 0.475891 32 1 0 -0.797465 4.181497 1.124303 33 6 0 -1.977217 3.189881 -0.273447 34 6 0 -3.060601 4.231131 -0.197543 35 1 0 -4.024280 3.790331 0.079594 36 1 0 -2.827314 5.006568 0.534322 37 1 0 -3.205031 4.713136 -1.171023 38 6 0 0.300936 2.374740 0.557996 39 1 0 0.380396 2.006669 1.590319 40 1 0 0.151788 1.492743 -0.070306 41 6 0 1.639345 3.036019 0.166487 42 1 0 1.601075 3.316029 -0.889931 43 1 0 1.763933 3.962706 0.738550 44 6 0 2.804906 2.115579 0.428444 45 6 0 3.303421 1.365055 -0.572658 46 1 0 2.868093 1.471548 -1.563807 47 6 0 3.311989 2.108313 1.840348 48 1 0 3.822877 3.053338 2.055380 49 1 0 2.479487 2.041328 2.547288 50 1 0 4.004011 1.295323 2.061057 51 6 0 4.428602 0.416953 -0.473013 52 1 0 5.118835 0.485945 -1.311784 53 1 0 4.977860 0.458023 0.463140 54 17 0 3.856252 -1.360800 -0.594475 55 7 0 1.800024 -4.112124 0.547091 56 1 0 1.904886 -4.864626 -0.133319 57 1 0 2.612751 -3.488232 0.492256 58 1 0 1.735262 -4.508188 1.484124 59 1 0 0.922407 -3.522926 0.330140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2270990 0.1833106 0.1176645 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.2471431110 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.84D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000178 0.000058 -0.000167 Rot= 1.000000 0.000008 -0.000004 -0.000021 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96952817 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 0.12647561D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071667 -0.000430949 -0.000537715 2 6 -0.000827008 0.000404231 0.000545380 3 6 -0.000551079 0.000357376 0.000294114 4 6 -0.000337964 0.000352153 0.000122241 5 6 -0.000145594 0.000307448 -0.000188364 6 6 -0.000538327 0.000496839 0.000376555 7 1 -0.000032001 0.000016039 0.000017352 8 1 -0.000007124 0.000007868 -0.000000619 9 1 -0.000000658 -0.000021100 0.000011821 10 1 -0.000037875 -0.000001060 0.000012441 11 1 -0.000020097 0.000006131 0.000005018 12 1 -0.000033556 0.000031718 -0.000046802 13 6 0.003127556 -0.002658984 -0.000682765 14 1 -0.000329239 0.000530391 0.001069772 15 1 -0.001097066 0.001432042 -0.000620128 16 1 -0.000825460 -0.000470097 -0.000630437 17 6 0.000384061 -0.000779963 -0.000465720 18 1 0.000197281 -0.000178915 -0.000030509 19 1 -0.000044268 0.000031912 0.000261600 20 1 0.000009799 0.000147441 -0.000063686 21 6 -0.000362044 0.000116076 0.000144535 22 1 -0.000019794 -0.000043546 0.000038948 23 1 -0.000023068 0.000014221 0.000035346 24 1 0.000018498 -0.000026443 -0.000048030 25 6 -0.000688508 0.000393140 0.000448294 26 1 -0.000038859 0.000013068 0.000016579 27 1 -0.000012197 0.000030608 0.000022658 28 6 -0.000269058 -0.000114453 0.000240499 29 1 -0.000010554 -0.000018306 0.000015578 30 1 -0.000003425 -0.000003920 0.000002520 31 6 0.000053115 0.000006517 -0.000070137 32 1 0.000006375 0.000005466 -0.000008164 33 6 -0.000020399 0.000009933 0.000029881 34 6 0.000110049 0.000157644 -0.000022011 35 1 0.000009851 0.000017282 0.000018960 36 1 0.000016765 0.000010378 -0.000020311 37 1 -0.000007226 -0.000010182 -0.000001090 38 6 -0.000048048 -0.000104484 0.000025398 39 1 -0.000001444 0.000001640 0.000002407 40 1 -0.000000548 -0.000007935 0.000006517 41 6 -0.000009833 -0.000246833 -0.000110029 42 1 -0.000001275 -0.000016459 -0.000005044 43 1 0.000000851 -0.000003562 -0.000010481 44 6 -0.000040941 -0.000246372 0.000019905 45 6 -0.000069153 -0.000397108 0.000126176 46 1 -0.000000386 -0.000017675 0.000007075 47 6 -0.000017774 -0.000019988 0.000015695 48 1 0.000003313 -0.000000217 -0.000006077 49 1 -0.000000358 0.000008175 0.000000459 50 1 -0.000002151 -0.000001497 0.000005951 51 6 -0.000002497 -0.000272797 0.000270352 52 1 0.000006213 -0.000006821 0.000010126 53 1 -0.000002940 -0.000006617 0.000009906 54 17 0.000714874 -0.001375736 0.000731724 55 7 0.001505394 0.002255466 -0.001301409 56 1 -0.000100986 0.000471846 0.000157842 57 1 -0.000173027 0.000113932 -0.000105423 58 1 -0.000010455 0.000253299 -0.000262629 59 1 0.000671937 -0.000518262 0.000117954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003127556 RMS 0.000492946 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 = 0.18087 NET REACTION COORDINATE UP TO THIS POINT = 5.43082 # 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 -0.545689 -2.287174 -0.888478 2 6 0 -2.739140 0.189747 0.402626 3 6 0 -3.162163 -1.016992 0.809158 4 6 0 -2.439503 -1.726034 1.927903 5 6 0 -1.484207 -2.841382 1.423635 6 6 0 -0.485814 -2.259647 0.465110 7 1 0 -1.918705 0.640744 0.959062 8 1 0 -1.853597 -1.002538 2.503911 9 1 0 -3.153524 -2.181809 2.623806 10 1 0 -0.988641 -3.276205 2.301258 11 1 0 -2.064808 -3.643506 0.960385 12 1 0 0.205521 -1.533813 0.902067 13 6 0 0.333119 -1.400794 -1.720855 14 1 0 0.906688 -1.966722 -2.460063 15 1 0 -0.302092 -0.708051 -2.288662 16 1 0 1.023621 -0.811677 -1.120141 17 6 0 -1.527013 -3.107879 -1.671189 18 1 0 -2.319061 -2.451815 -2.049916 19 1 0 -1.051067 -3.557110 -2.548752 20 1 0 -2.004845 -3.897335 -1.090100 21 6 0 -4.340863 -1.739119 0.220061 22 1 0 -5.184722 -1.715188 0.919650 23 1 0 -4.684458 -1.295670 -0.715708 24 1 0 -4.125609 -2.796948 0.034759 25 6 0 -3.273125 1.026360 -0.725576 26 1 0 -3.580237 0.391042 -1.563961 27 1 0 -4.182973 1.551792 -0.408375 28 6 0 -2.248889 2.059411 -1.237487 29 1 0 -1.322770 1.541174 -1.503311 30 1 0 -2.637112 2.491415 -2.167335 31 6 0 -0.868843 3.308166 0.475585 32 1 0 -0.796351 4.182059 1.123210 33 6 0 -1.977325 3.190038 -0.273183 34 6 0 -3.059952 4.232091 -0.197528 35 1 0 -4.023482 3.792364 0.081820 36 1 0 -2.825120 5.008617 0.532684 37 1 0 -3.205534 4.712504 -1.171615 38 6 0 0.300666 2.374113 0.558178 39 1 0 0.380114 2.006748 1.590752 40 1 0 0.151000 1.491728 -0.069478 41 6 0 1.639292 3.034601 0.165970 42 1 0 1.601017 3.313725 -0.890675 43 1 0 1.764184 3.961734 0.737249 44 6 0 2.804626 2.114133 0.428672 45 6 0 3.303023 1.362709 -0.571873 46 1 0 2.867789 1.468518 -1.563111 47 6 0 3.311867 2.108108 1.840507 48 1 0 3.823087 3.053187 2.054508 49 1 0 2.479394 2.042158 2.547570 50 1 0 4.003645 1.295123 2.062019 51 6 0 4.428562 0.415404 -0.471436 52 1 0 5.118986 0.483964 -1.310077 53 1 0 4.977401 0.456626 0.464934 54 17 0 3.857658 -1.363617 -0.592997 55 7 0 1.808016 -4.101063 0.541242 56 1 0 1.914380 -4.851814 -0.139803 57 1 0 2.615969 -3.471169 0.484099 58 1 0 1.746398 -4.496784 1.478027 59 1 0 0.929263 -3.520019 0.326317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2272310 0.1831492 0.1176344 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.0673885464 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.85D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000100 0.000170 -0.000101 Rot= 1.000000 -0.000002 -0.000005 -0.000019 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96973978 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13011124D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268643 -0.000277126 0.000252677 2 6 -0.000768129 0.000423077 0.000486022 3 6 -0.000545740 0.000247432 0.000304045 4 6 -0.000347572 0.000232036 0.000178533 5 6 -0.000424498 0.000498067 -0.000079724 6 6 -0.000253446 0.000352003 -0.001135380 7 1 -0.000036126 0.000029815 0.000035669 8 1 -0.000017227 0.000018052 0.000011963 9 1 -0.000020624 0.000009859 0.000016098 10 1 0.000011280 0.000023872 -0.000011022 11 1 -0.000006265 0.000023329 -0.000006511 12 1 -0.000086118 0.000034875 -0.000014734 13 6 -0.001610719 0.000414368 -0.000144851 14 1 0.000428174 -0.000631311 -0.000993532 15 1 0.000946753 -0.001267165 0.000369114 16 1 0.000751992 0.000402229 0.000554349 17 6 0.000085164 -0.000924718 -0.000400956 18 1 0.000340421 -0.000334385 0.000028512 19 1 -0.000152344 -0.000021665 0.000270667 20 1 0.000176270 0.000322204 -0.000282075 21 6 -0.000351915 0.000029133 0.000159275 22 1 0.000029123 -0.000044329 -0.000012865 23 1 -0.000038198 0.000019127 0.000038463 24 1 -0.000004331 0.000072402 -0.000017101 25 6 -0.000655767 0.000379587 0.000426739 26 1 -0.000041754 0.000019654 0.000029724 27 1 -0.000017096 0.000037084 0.000021156 28 6 -0.000289722 -0.000083578 0.000238844 29 1 -0.000023207 -0.000019279 0.000018829 30 1 -0.000003407 -0.000006067 0.000004438 31 6 0.000047827 0.000003121 -0.000071834 32 1 0.000009748 0.000004441 -0.000010356 33 6 -0.000020014 0.000019591 0.000024772 34 6 0.000111932 0.000169213 -0.000014731 35 1 0.000013271 0.000021108 0.000015836 36 1 0.000016275 0.000013484 -0.000020769 37 1 -0.000005413 -0.000007158 -0.000001402 38 6 -0.000044084 -0.000109351 0.000019747 39 1 -0.000002313 0.000002105 0.000002280 40 1 -0.000010066 -0.000005587 0.000006570 41 6 -0.000009709 -0.000245207 -0.000104934 42 1 -0.000000926 -0.000018026 -0.000007013 43 1 0.000001660 -0.000007998 -0.000012733 44 6 -0.000048433 -0.000239291 0.000034424 45 6 -0.000058213 -0.000403173 0.000126790 46 1 -0.000004362 -0.000023902 0.000001258 47 6 -0.000020786 -0.000028718 0.000017724 48 1 0.000001748 -0.000000705 -0.000008805 49 1 -0.000000298 0.000009273 0.000000232 50 1 -0.000004157 0.000000222 0.000007246 51 6 -0.000001524 -0.000260694 0.000269330 52 1 0.000002339 -0.000015529 0.000012458 53 1 -0.000005190 -0.000010850 0.000013914 54 17 0.000726273 -0.001394584 0.000707949 55 7 0.002162056 0.002107871 -0.001184425 56 1 0.000168234 -0.000061722 -0.000122997 57 1 0.000040846 0.000133137 -0.000062758 58 1 0.000118191 0.000001125 0.000141790 59 1 -0.000528526 0.000369221 -0.000125927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002162056 RMS 0.000404934 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 = 0.17885 NET REACTION COORDINATE UP TO THIS POINT = 5.60966 # 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 -0.545395 -2.288806 -0.889702 2 6 0 -2.743901 0.192343 0.405584 3 6 0 -3.165572 -1.015233 0.810913 4 6 0 -2.441663 -1.724416 1.928718 5 6 0 -1.486314 -2.838866 1.422651 6 6 0 -0.487822 -2.258272 0.462586 7 1 0 -1.924712 0.644239 0.963220 8 1 0 -1.856049 -1.000771 2.504897 9 1 0 -3.154746 -2.181389 2.624892 10 1 0 -0.989567 -3.273780 2.299569 11 1 0 -2.067204 -3.641069 0.959972 12 1 0 0.201231 -1.530232 0.899048 13 6 0 0.334939 -1.404952 -1.721697 14 1 0 0.907280 -1.977045 -2.462960 15 1 0 -0.294216 -0.719866 -2.296767 16 1 0 1.030472 -0.815923 -1.122293 17 6 0 -1.524543 -3.112420 -1.672919 18 1 0 -2.315435 -2.460994 -2.055224 19 1 0 -1.047947 -3.564488 -2.546633 20 1 0 -2.001523 -3.899417 -1.092016 21 6 0 -4.343038 -1.738604 0.220912 22 1 0 -5.185788 -1.720457 0.922227 23 1 0 -4.689729 -1.292167 -0.712358 24 1 0 -4.124760 -2.795044 0.030754 25 6 0 -3.277158 1.028767 -0.722999 26 1 0 -3.586212 0.393300 -1.560446 27 1 0 -4.185548 1.556779 -0.405703 28 6 0 -2.250609 2.058933 -1.236142 29 1 0 -1.325553 1.538170 -1.500748 30 1 0 -2.637561 2.490541 -2.166705 31 6 0 -0.868477 3.308179 0.475080 32 1 0 -0.794989 4.182716 1.121742 33 6 0 -1.977366 3.190215 -0.273123 34 6 0 -3.059103 4.233222 -0.197765 35 1 0 -4.022499 3.794834 0.084116 36 1 0 -2.822457 5.011041 0.530511 37 1 0 -3.205944 4.711836 -1.172549 38 6 0 0.300390 2.373368 0.558259 39 1 0 0.379770 2.006833 1.591137 40 1 0 0.149977 1.490565 -0.068641 41 6 0 1.639281 3.032942 0.165320 42 1 0 1.601048 3.310985 -0.891610 43 1 0 1.764530 3.960580 0.735672 44 6 0 2.804348 2.112442 0.428899 45 6 0 3.302655 1.360008 -0.571016 46 1 0 2.867485 1.464908 -1.562376 47 6 0 3.311709 2.107765 1.840675 48 1 0 3.823336 3.052896 2.053473 49 1 0 2.479234 2.043089 2.547846 50 1 0 4.003153 1.294767 2.063173 51 6 0 4.428540 0.413444 -0.469668 52 1 0 5.119315 0.481548 -1.308033 53 1 0 4.976769 0.454795 0.467044 54 17 0 3.859059 -1.366671 -0.591449 55 7 0 1.817580 -4.089505 0.535308 56 1 0 1.928221 -4.839545 -0.145865 57 1 0 2.619636 -3.451412 0.474572 58 1 0 1.762806 -4.484627 1.473069 59 1 0 0.931532 -3.514667 0.323045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2273933 0.1829887 0.1176047 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2059.9522428482 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.85D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000145 0.000095 -0.000154 Rot= 1.000000 0.000003 -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) = -1298.96994019 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12794818D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069608 -0.000461380 -0.000921293 2 6 -0.000754125 0.000440660 0.000476587 3 6 -0.000528972 0.000226325 0.000300781 4 6 -0.000288913 0.000234561 0.000108705 5 6 -0.000233755 0.000390292 -0.000217960 6 6 -0.000649840 0.000395530 0.000570757 7 1 -0.000027213 0.000007416 0.000009849 8 1 -0.000000567 -0.000002914 -0.000008635 9 1 0.000012570 0.000012254 -0.000018006 10 1 0.000003671 0.000003736 -0.000027691 11 1 -0.000013227 -0.000003354 0.000001296 12 1 0.000070912 0.000074381 0.000018516 13 6 0.002418518 -0.002208097 -0.000722175 14 1 -0.000351782 0.000435133 0.000956904 15 1 -0.000816461 0.001045543 -0.000468085 16 1 -0.000565018 -0.000286040 -0.000433718 17 6 0.001193997 -0.000532766 0.000160974 18 1 -0.000687088 0.000734277 -0.000408716 19 1 0.000514249 -0.000332487 -0.000568326 20 1 -0.000491730 -0.000716690 0.000667862 21 6 -0.000392032 -0.000001553 0.000148871 22 1 0.000106834 -0.000028178 -0.000067470 23 1 -0.000022252 -0.000018542 0.000079334 24 1 -0.000015835 0.000119659 -0.000020886 25 6 -0.000687508 0.000426662 0.000474031 26 1 -0.000036095 0.000012180 0.000005345 27 1 0.000010701 0.000008317 0.000013536 28 6 -0.000293206 -0.000093037 0.000235626 29 1 -0.000020220 -0.000002168 0.000010816 30 1 -0.000002673 -0.000006083 0.000001513 31 6 0.000054372 0.000011834 -0.000073940 32 1 0.000004214 -0.000001466 -0.000012121 33 6 -0.000021530 0.000031043 0.000026814 34 6 0.000124041 0.000202044 -0.000013505 35 1 0.000014896 0.000020333 0.000012228 36 1 0.000013131 0.000002764 -0.000026067 37 1 -0.000006389 -0.000009198 0.000001272 38 6 -0.000059128 -0.000115038 0.000022244 39 1 -0.000001651 0.000002644 0.000000003 40 1 -0.000002361 -0.000004429 0.000003776 41 6 -0.000014957 -0.000263897 -0.000119303 42 1 -0.000000354 -0.000014398 -0.000004246 43 1 0.000000951 -0.000002863 -0.000010279 44 6 -0.000048059 -0.000254771 0.000031438 45 6 -0.000053530 -0.000412587 0.000128587 46 1 -0.000000470 -0.000016076 0.000005043 47 6 -0.000026036 -0.000021876 0.000019206 48 1 0.000003386 -0.000002513 -0.000006702 49 1 0.000000085 0.000008392 -0.000001201 50 1 -0.000005583 -0.000000208 0.000005144 51 6 0.000001636 -0.000243094 0.000299215 52 1 0.000003956 -0.000011647 0.000008653 53 1 -0.000004383 -0.000007245 0.000008183 54 17 0.000751235 -0.001407451 0.000670918 55 7 0.001298615 0.003011379 -0.001193618 56 1 0.000149895 -0.000048284 -0.000048933 57 1 -0.000187888 -0.000109623 -0.000023817 58 1 0.000165084 0.000037071 -0.000126926 59 1 0.000463490 -0.000254476 0.000059594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011379 RMS 0.000481649 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 = 0.18032 NET REACTION COORDINATE UP TO THIS POINT = 5.78998 # 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 -0.544785 -2.291656 -0.891594 2 6 0 -2.748113 0.194597 0.408358 3 6 0 -3.168413 -1.013888 0.812554 4 6 0 -2.443252 -1.723195 1.929438 5 6 0 -1.488016 -2.836644 1.421881 6 6 0 -0.490674 -2.255586 0.461702 7 1 0 -1.929267 0.646723 0.966299 8 1 0 -1.857230 -0.999543 2.505159 9 1 0 -3.155401 -2.180638 2.626098 10 1 0 -0.989706 -3.271830 2.297778 11 1 0 -2.068595 -3.639296 0.959645 12 1 0 0.198423 -1.526712 0.897196 13 6 0 0.338583 -1.411052 -1.725228 14 1 0 0.914026 -1.983421 -2.459348 15 1 0 -0.291502 -0.722451 -2.301411 16 1 0 1.028624 -0.819538 -1.125186 17 6 0 -1.522191 -3.117234 -1.673993 18 1 0 -2.305168 -2.459425 -2.073748 19 1 0 -1.037601 -3.583457 -2.539913 20 1 0 -2.013549 -3.895412 -1.086298 21 6 0 -4.344775 -1.738262 0.221768 22 1 0 -5.186316 -1.723660 0.923826 23 1 0 -4.693620 -1.290253 -0.709681 24 1 0 -4.124560 -2.793242 0.028445 25 6 0 -3.280946 1.030997 -0.720318 26 1 0 -3.591695 0.395511 -1.557137 27 1 0 -4.188014 1.560989 -0.402840 28 6 0 -2.252451 2.058596 -1.234678 29 1 0 -1.328322 1.535899 -1.498592 30 1 0 -2.638474 2.489879 -2.165784 31 6 0 -0.868186 3.308172 0.474767 32 1 0 -0.793819 4.183206 1.120629 33 6 0 -1.977500 3.190425 -0.272839 34 6 0 -3.058373 4.234339 -0.197734 35 1 0 -4.021672 3.797146 0.086175 36 1 0 -2.820186 5.013163 0.528902 37 1 0 -3.206226 4.711447 -1.173081 38 6 0 0.300075 2.372652 0.558389 39 1 0 0.379435 2.006743 1.591480 40 1 0 0.149056 1.489562 -0.067972 41 6 0 1.639204 3.031407 0.164770 42 1 0 1.601010 3.308535 -0.892396 43 1 0 1.764742 3.959510 0.734302 44 6 0 2.804052 2.110923 0.429161 45 6 0 3.302334 1.357617 -0.570179 46 1 0 2.867303 1.461785 -1.561663 47 6 0 3.311546 2.107537 1.840865 48 1 0 3.823649 3.052654 2.052552 49 1 0 2.479079 2.044074 2.548142 50 1 0 4.002599 1.294453 2.064245 51 6 0 4.428612 0.411947 -0.467971 52 1 0 5.119653 0.479640 -1.306138 53 1 0 4.976309 0.453372 0.469022 54 17 0 3.860679 -1.369499 -0.590103 55 7 0 1.824065 -4.077284 0.529343 56 1 0 1.940852 -4.829097 -0.149796 57 1 0 2.622265 -3.435061 0.467211 58 1 0 1.774599 -4.472244 1.467490 59 1 0 0.935042 -3.509565 0.317399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2275353 0.1828427 0.1175797 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2059.8032784953 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.85D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000107 0.000162 -0.000101 Rot= 1.000000 0.000003 -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) = -1298.97013693 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 0.12969958D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147267 -0.000292473 0.000187717 2 6 -0.000725828 0.000309123 0.000473780 3 6 -0.000454828 0.000341928 0.000217208 4 6 -0.000311706 0.000281304 0.000124663 5 6 -0.000263154 0.000314671 -0.000084275 6 6 -0.000433651 0.000404720 -0.000786353 7 1 -0.000033479 0.000026949 0.000034169 8 1 -0.000021377 0.000020317 0.000016752 9 1 -0.000024211 -0.000016433 0.000031827 10 1 -0.000026599 0.000016069 0.000019273 11 1 -0.000010340 0.000025468 0.000004456 12 1 -0.000054436 0.000003149 -0.000029772 13 6 -0.000691417 -0.000218240 -0.000261226 14 1 0.000294907 -0.000367550 -0.000564404 15 1 0.000485310 -0.000668951 0.000169917 16 1 0.000413194 0.000238941 0.000300316 17 6 -0.000681037 -0.001157701 -0.001032051 18 1 0.001167012 -0.001203500 0.000502784 19 1 -0.000675784 0.000380704 0.001029437 20 1 0.000626720 0.001049904 -0.000922380 21 6 -0.000228778 0.000201142 0.000121923 22 1 -0.000149551 -0.000047811 0.000143404 23 1 -0.000028819 0.000059864 -0.000044594 24 1 0.000053575 -0.000161867 -0.000058012 25 6 -0.000648319 0.000369938 0.000426059 26 1 -0.000030328 0.000017796 0.000033291 27 1 -0.000022812 0.000041069 0.000025745 28 6 -0.000321135 -0.000041920 0.000225838 29 1 -0.000004889 -0.000026301 0.000014260 30 1 -0.000006704 -0.000000168 0.000003274 31 6 0.000045205 0.000009106 -0.000076935 32 1 0.000008785 0.000007348 -0.000005980 33 6 -0.000025852 0.000042521 0.000020786 34 6 0.000137374 0.000208185 -0.000025561 35 1 -0.000001898 0.000011902 0.000019528 36 1 0.000018384 0.000021135 -0.000005651 37 1 -0.000003337 -0.000003403 -0.000008968 38 6 -0.000055494 -0.000117029 0.000002327 39 1 -0.000001903 0.000000371 0.000003947 40 1 -0.000006965 -0.000007940 0.000005896 41 6 -0.000017327 -0.000260964 -0.000113556 42 1 -0.000001864 -0.000016165 -0.000005684 43 1 0.000000904 -0.000004765 -0.000010447 44 6 -0.000052990 -0.000252686 0.000028647 45 6 -0.000058771 -0.000404020 0.000134931 46 1 -0.000003059 -0.000018990 0.000003744 47 6 -0.000034938 -0.000032933 0.000023611 48 1 0.000003522 0.000000300 -0.000007247 49 1 -0.000000310 0.000011157 0.000000533 50 1 -0.000002982 -0.000001000 0.000007197 51 6 0.000011276 -0.000288822 0.000283422 52 1 0.000005547 -0.000005850 0.000012371 53 1 -0.000004816 -0.000007591 0.000012677 54 17 0.000770668 -0.001374246 0.000647944 55 7 0.001900274 0.001661892 -0.001239340 56 1 -0.000071628 0.000445091 0.000120664 57 1 0.000077737 0.000328069 -0.000109495 58 1 -0.000041772 0.000179906 -0.000044843 59 1 0.000067428 -0.000030719 0.000002457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900274 RMS 0.000395574 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 = 0.17965 NET REACTION COORDINATE UP TO THIS POINT = 5.96963 # 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 -0.544326 -2.293793 -0.893081 2 6 0 -2.752719 0.197119 0.411282 3 6 0 -3.171740 -1.011994 0.814282 4 6 0 -2.445437 -1.721625 1.930249 5 6 0 -1.489867 -2.834480 1.421070 6 6 0 -0.493825 -2.252967 0.459763 7 1 0 -1.934717 0.649821 0.970060 8 1 0 -1.859607 -0.997961 2.506198 9 1 0 -3.156691 -2.180295 2.627164 10 1 0 -0.990878 -3.269625 2.296626 11 1 0 -2.070713 -3.637096 0.959167 12 1 0 0.194655 -1.522917 0.894532 13 6 0 0.341225 -1.416188 -1.727359 14 1 0 0.917185 -1.992193 -2.460468 15 1 0 -0.285844 -0.731108 -2.308186 16 1 0 1.032682 -0.823442 -1.128138 17 6 0 -1.519894 -3.121922 -1.675958 18 1 0 -2.303138 -2.471294 -2.073214 19 1 0 -1.037606 -3.586674 -2.539234 20 1 0 -2.006775 -3.899127 -1.090596 21 6 0 -4.346882 -1.737702 0.222606 22 1 0 -5.187737 -1.729339 0.926535 23 1 0 -4.698468 -1.286754 -0.706600 24 1 0 -4.123119 -2.791647 0.024169 25 6 0 -3.284995 1.033456 -0.717649 26 1 0 -3.597295 0.397808 -1.553652 27 1 0 -4.190740 1.565743 -0.400103 28 6 0 -2.254380 2.058358 -1.233295 29 1 0 -1.331256 1.533276 -1.496220 30 1 0 -2.639333 2.489295 -2.165014 31 6 0 -0.867858 3.308255 0.474286 32 1 0 -0.792463 4.183844 1.119306 33 6 0 -1.977605 3.190795 -0.272733 34 6 0 -3.057506 4.235735 -0.197880 35 1 0 -4.020746 3.799764 0.088182 36 1 0 -2.817680 5.015583 0.527157 37 1 0 -3.206376 4.711295 -1.173832 38 6 0 0.299705 2.371879 0.558405 39 1 0 0.379002 2.006708 1.591772 40 1 0 0.147965 1.488413 -0.067269 41 6 0 1.639122 3.029717 0.164116 42 1 0 1.601001 3.305864 -0.893304 43 1 0 1.764992 3.958299 0.732792 44 6 0 2.803697 2.109200 0.429410 45 6 0 3.301943 1.354897 -0.569275 46 1 0 2.867076 1.458287 -1.560898 47 6 0 3.311299 2.107209 1.841064 48 1 0 3.823872 3.052356 2.051511 49 1 0 2.478835 2.045104 2.548453 50 1 0 4.002001 1.294095 2.065451 51 6 0 4.428600 0.410025 -0.466122 52 1 0 5.120005 0.477380 -1.304004 53 1 0 4.975668 0.451574 0.471219 54 17 0 3.862203 -1.372606 -0.588654 55 7 0 1.833954 -4.066010 0.523873 56 1 0 1.952075 -4.814687 -0.157073 57 1 0 2.626004 -3.415304 0.458635 58 1 0 1.788447 -4.460570 1.462153 59 1 0 0.941614 -3.505758 0.315099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2276796 0.1826748 0.1175454 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2059.6695532050 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.86D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000127 0.000120 -0.000126 Rot= 1.000000 -0.000000 -0.000009 -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) = -1298.97033951 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13059197D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063171 -0.000381359 -0.000189321 2 6 -0.000672843 0.000476475 0.000412802 3 6 -0.000517544 0.000103296 0.000311451 4 6 -0.000290463 0.000155646 0.000135900 5 6 -0.000432800 0.000502573 -0.000134684 6 6 -0.000281903 0.000320347 -0.000370386 7 1 -0.000030510 0.000017775 0.000018717 8 1 -0.000004851 0.000000929 -0.000002850 9 1 -0.000002653 0.000022480 -0.000012916 10 1 0.000030084 0.000017290 -0.000040634 11 1 -0.000005989 0.000002690 -0.000013106 12 1 -0.000105454 -0.000024820 -0.000045057 13 6 0.000740085 -0.000969251 -0.000369875 14 1 -0.000047439 0.000016579 0.000171316 15 1 -0.000073279 0.000117945 -0.000128345 16 1 -0.000165530 -0.000079580 -0.000117735 17 6 0.001302131 -0.000541895 0.000584583 18 1 -0.000995018 0.000988530 -0.000631973 19 1 0.000654204 -0.000477306 -0.000841951 20 1 -0.000510487 -0.000851480 0.000757111 21 6 -0.000370653 -0.000099881 0.000144278 22 1 0.000163987 -0.000020784 -0.000122708 23 1 -0.000035142 -0.000013049 0.000083394 24 1 -0.000043641 0.000211018 0.000012635 25 6 -0.000631030 0.000401087 0.000450471 26 1 -0.000046723 0.000013147 0.000010205 27 1 0.000000250 0.000016691 0.000018734 28 6 -0.000302575 -0.000057174 0.000226390 29 1 -0.000032037 -0.000000247 0.000012998 30 1 -0.000005282 -0.000006402 0.000004194 31 6 0.000049586 0.000008267 -0.000075984 32 1 0.000007460 0.000000124 -0.000013248 33 6 -0.000025967 0.000050015 0.000026474 34 6 0.000129095 0.000222103 -0.000011853 35 1 0.000011338 0.000023608 0.000011230 36 1 0.000015587 0.000010607 -0.000020432 37 1 -0.000003202 -0.000001329 -0.000001370 38 6 -0.000064793 -0.000119912 0.000006936 39 1 -0.000003156 0.000001953 -0.000001591 40 1 -0.000006552 -0.000002539 0.000003802 41 6 -0.000018268 -0.000266125 -0.000115564 42 1 -0.000000347 -0.000017163 -0.000006350 43 1 0.000000517 -0.000006931 -0.000012185 44 6 -0.000054215 -0.000257417 0.000039576 45 6 -0.000045727 -0.000413973 0.000134246 46 1 -0.000002281 -0.000021990 0.000002874 47 6 -0.000036227 -0.000029626 0.000023859 48 1 0.000001614 -0.000004009 -0.000008665 49 1 -0.000000451 0.000008715 -0.000000729 50 1 -0.000008192 0.000000198 0.000006991 51 6 0.000004143 -0.000234540 0.000301189 52 1 0.000003354 -0.000016733 0.000012064 53 1 -0.000006397 -0.000012210 0.000012054 54 17 0.000797937 -0.001406942 0.000609714 55 7 0.001858620 0.002776274 -0.000995670 56 1 0.000257749 -0.000260237 -0.000183660 57 1 -0.000059581 -0.000115327 0.000019186 58 1 0.000218453 -0.000040972 0.000013391 59 1 -0.000370163 0.000264843 -0.000109921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776274 RMS 0.000405222 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 = 0.18029 NET REACTION COORDINATE UP TO THIS POINT = 6.14992 # 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 -0.544186 -2.296153 -0.894490 2 6 0 -2.757023 0.199497 0.414051 3 6 0 -3.174657 -1.010653 0.815847 4 6 0 -2.447122 -1.720381 1.930864 5 6 0 -1.491896 -2.832218 1.420055 6 6 0 -0.495769 -2.251718 0.457819 7 1 0 -1.939573 0.652585 0.973362 8 1 0 -1.861063 -0.996709 2.506569 9 1 0 -3.157479 -2.179722 2.628173 10 1 0 -0.991180 -3.267590 2.294530 11 1 0 -2.072608 -3.635287 0.958819 12 1 0 0.190270 -1.519504 0.891775 13 6 0 0.343186 -1.420900 -1.729481 14 1 0 0.921641 -1.998837 -2.458871 15 1 0 -0.282231 -0.737768 -2.314516 16 1 0 1.031590 -0.825548 -1.130293 17 6 0 -1.517576 -3.126922 -1.676782 18 1 0 -2.295781 -2.472786 -2.088871 19 1 0 -1.028498 -3.602236 -2.534060 20 1 0 -2.013809 -3.898034 -1.086512 21 6 0 -4.348657 -1.737355 0.223329 22 1 0 -5.188311 -1.732334 0.927879 23 1 0 -4.702361 -1.284798 -0.704087 24 1 0 -4.123114 -2.789798 0.022055 25 6 0 -3.288926 1.035836 -0.714913 26 1 0 -3.603052 0.400174 -1.550228 27 1 0 -4.193321 1.570135 -0.397054 28 6 0 -2.256434 2.058189 -1.231875 29 1 0 -1.334312 1.531134 -1.494248 30 1 0 -2.640596 2.488818 -2.164067 31 6 0 -0.867538 3.308264 0.473831 32 1 0 -0.791110 4.184370 1.118019 33 6 0 -1.977760 3.191163 -0.272541 34 6 0 -3.056630 4.237185 -0.197959 35 1 0 -4.019913 3.802516 0.089836 36 1 0 -2.815307 5.017852 0.525662 37 1 0 -3.206235 4.711486 -1.174394 38 6 0 0.299319 2.371057 0.558373 39 1 0 0.378553 2.006471 1.591940 40 1 0 0.146852 1.487361 -0.066804 41 6 0 1.639036 3.027958 0.163450 42 1 0 1.601025 3.303190 -0.894209 43 1 0 1.765199 3.957009 0.731294 44 6 0 2.803347 2.107425 0.429680 45 6 0 3.301611 1.352155 -0.568338 46 1 0 2.866953 1.454801 -1.560129 47 6 0 3.311035 2.106873 1.841276 48 1 0 3.824079 3.052030 2.050504 49 1 0 2.478566 2.046079 2.548761 50 1 0 4.001334 1.293702 2.066659 51 6 0 4.428698 0.408193 -0.464240 52 1 0 5.120472 0.475322 -1.301824 53 1 0 4.975118 0.449858 0.473447 54 17 0 3.864068 -1.375755 -0.587285 55 7 0 1.841928 -4.052885 0.517975 56 1 0 1.966587 -4.802340 -0.161967 57 1 0 2.629879 -3.397688 0.452446 58 1 0 1.801745 -4.448607 1.456136 59 1 0 0.942798 -3.498737 0.310215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2278394 0.1825213 0.1175167 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2059.5475253144 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.86D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000098 0.000164 -0.000124 Rot= 1.000000 0.000002 -0.000003 -0.000019 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97054085 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12988809D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023888 -0.000388619 -0.000664849 2 6 -0.000667699 0.000276336 0.000443414 3 6 -0.000407260 0.000326791 0.000196906 4 6 -0.000261570 0.000235745 0.000078426 5 6 -0.000162149 0.000237495 -0.000161706 6 6 -0.000740016 0.000336562 0.000205639 7 1 -0.000042639 0.000023212 0.000031479 8 1 -0.000017904 0.000014173 0.000007267 9 1 -0.000005342 -0.000003533 0.000009672 10 1 -0.000031249 0.000011326 0.000000286 11 1 -0.000019732 0.000019003 0.000009431 12 1 0.000144030 0.000104607 0.000042194 13 6 0.000382867 -0.000965427 -0.000511721 14 1 0.000016529 -0.000033379 0.000117865 15 1 -0.000084278 0.000039574 -0.000108372 16 1 0.000130289 0.000069333 0.000070264 17 6 -0.000157005 -0.000819069 -0.000845173 18 1 0.000715666 -0.000709312 0.000363062 19 1 -0.000307062 0.000176389 0.000559360 20 1 0.000208066 0.000419382 -0.000365474 21 6 -0.000223551 0.000180178 0.000100828 22 1 -0.000110895 -0.000037934 0.000107815 23 1 -0.000027394 0.000036327 -0.000019418 24 1 0.000042341 -0.000123527 -0.000056299 25 6 -0.000614403 0.000365128 0.000414819 26 1 -0.000040127 0.000022854 0.000032026 27 1 -0.000014579 0.000036628 0.000024167 28 6 -0.000325055 -0.000018026 0.000212149 29 1 -0.000015026 -0.000022020 0.000015315 30 1 -0.000010160 -0.000001532 0.000005141 31 6 0.000040628 0.000015035 -0.000073066 32 1 0.000010042 0.000003584 -0.000011121 33 6 -0.000032247 0.000059990 0.000023426 34 6 0.000135989 0.000231472 -0.000013436 35 1 0.000001033 0.000018019 0.000015536 36 1 0.000021205 0.000020936 -0.000007801 37 1 0.000000673 0.000001097 -0.000010938 38 6 -0.000066125 -0.000120377 -0.000012905 39 1 -0.000003133 -0.000001325 0.000002893 40 1 -0.000008847 -0.000009943 0.000003790 41 6 -0.000020912 -0.000261414 -0.000109831 42 1 -0.000000363 -0.000021776 -0.000006847 43 1 0.000002235 -0.000007878 -0.000012781 44 6 -0.000057644 -0.000258093 0.000032672 45 6 -0.000057110 -0.000405253 0.000136452 46 1 -0.000001563 -0.000026927 0.000007002 47 6 -0.000046027 -0.000038492 0.000028555 48 1 0.000002600 -0.000002530 -0.000008641 49 1 -0.000001429 0.000010601 0.000000805 50 1 -0.000004741 -0.000001893 0.000009555 51 6 0.000014661 -0.000274590 0.000287121 52 1 0.000006604 -0.000013344 0.000015937 53 1 -0.000005363 -0.000012676 0.000016705 54 17 0.000824463 -0.001338205 0.000573025 55 7 0.001001992 0.002159455 -0.001206028 56 1 0.000020422 0.000286368 0.000022204 57 1 0.000064045 0.000325217 -0.000097835 58 1 0.000055813 0.000112157 0.000005396 59 1 0.000724522 -0.000257880 0.000075643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159455 RMS 0.000333464 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 = 0.18115 NET REACTION COORDINATE UP TO THIS POINT = 6.33107 # 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 -0.543428 -2.298976 -0.896530 2 6 0 -2.761549 0.201944 0.417026 3 6 0 -3.177802 -1.008893 0.817563 4 6 0 -2.449136 -1.719006 1.931645 5 6 0 -1.493683 -2.830094 1.419248 6 6 0 -0.499558 -2.248230 0.456586 7 1 0 -1.944599 0.655360 0.976826 8 1 0 -1.862989 -0.995375 2.507324 9 1 0 -3.158641 -2.179199 2.629250 10 1 0 -0.992115 -3.265648 2.293163 11 1 0 -2.074406 -3.633225 0.958187 12 1 0 0.187483 -1.515507 0.889705 13 6 0 0.346051 -1.426389 -1.732435 14 1 0 0.925949 -2.006484 -2.458313 15 1 0 -0.278337 -0.743921 -2.320358 16 1 0 1.033871 -0.829444 -1.133212 17 6 0 -1.515087 -3.132250 -1.678575 18 1 0 -2.291820 -2.480957 -2.091027 19 1 0 -1.026344 -3.609551 -2.532714 20 1 0 -2.012243 -3.900708 -1.087644 21 6 0 -4.350589 -1.736851 0.224137 22 1 0 -5.189737 -1.736307 0.929638 23 1 0 -4.706173 -1.282535 -0.701707 24 1 0 -4.122325 -2.788301 0.019301 25 6 0 -3.293030 1.038304 -0.712077 26 1 0 -3.608587 0.402554 -1.546720 27 1 0 -4.196158 1.574641 -0.394161 28 6 0 -2.258630 2.058103 -1.230377 29 1 0 -1.337496 1.528915 -1.492085 30 1 0 -2.641936 2.488417 -2.163082 31 6 0 -0.867265 3.308347 0.473380 32 1 0 -0.789754 4.184940 1.116779 33 6 0 -1.977982 3.191631 -0.272323 34 6 0 -3.055775 4.238773 -0.197988 35 1 0 -4.019137 3.805290 0.091321 36 1 0 -2.813053 5.020132 0.524409 37 1 0 -3.205955 4.711898 -1.174903 38 6 0 0.298843 2.370211 0.558299 39 1 0 0.378019 2.006226 1.592087 40 1 0 0.145623 1.486249 -0.066331 41 6 0 1.638887 3.026169 0.162771 42 1 0 1.601021 3.300466 -0.895130 43 1 0 1.765380 3.955689 0.729783 44 6 0 2.802916 2.105613 0.429969 45 6 0 3.301202 1.349323 -0.567353 46 1 0 2.866761 1.451181 -1.559307 47 6 0 3.310707 2.106558 1.841506 48 1 0 3.824177 3.051766 2.049469 49 1 0 2.478239 2.047082 2.549090 50 1 0 4.000693 1.293400 2.067912 51 6 0 4.428787 0.406367 -0.462269 52 1 0 5.120913 0.473223 -1.299578 53 1 0 4.974550 0.448125 0.475771 54 17 0 3.866054 -1.378999 -0.585917 55 7 0 1.850714 -4.040668 0.512267 56 1 0 1.977771 -4.788843 -0.168283 57 1 0 2.633744 -3.378866 0.444262 58 1 0 1.814723 -4.436115 1.450911 59 1 0 0.951194 -3.493746 0.306578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2279820 0.1823488 0.1174807 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2059.3853984131 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.86D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000121 0.000146 -0.000106 Rot= 1.000000 0.000001 -0.000008 -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) = -1298.97074006 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13160115D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069613 -0.000288247 0.000489296 2 6 -0.000598732 0.000414272 0.000372134 3 6 -0.000455013 0.000123343 0.000254800 4 6 -0.000288040 0.000168551 0.000124841 5 6 -0.000418138 0.000419057 -0.000080148 6 6 -0.000095227 0.000282265 -0.000966125 7 1 -0.000047172 0.000030755 0.000037046 8 1 -0.000016100 0.000010686 0.000008463 9 1 -0.000021563 0.000006478 0.000014167 10 1 0.000018325 0.000028091 -0.000028560 11 1 -0.000009569 0.000021038 -0.000016909 12 1 -0.000238006 -0.000087985 -0.000105902 13 6 0.000202184 -0.000448729 -0.000179833 14 1 0.000104560 -0.000141536 -0.000139389 15 1 0.000175010 -0.000190260 0.000003593 16 1 -0.000103808 -0.000067556 -0.000094575 17 6 0.000552934 -0.000819199 0.000357577 18 1 -0.000417250 0.000354106 -0.000398081 19 1 0.000258167 -0.000233189 -0.000293705 20 1 -0.000017651 -0.000178355 0.000128462 21 6 -0.000248485 0.000035832 0.000109462 22 1 0.000002168 -0.000029385 0.000011773 23 1 -0.000044783 0.000036621 0.000003500 24 1 0.000004029 0.000031058 -0.000011446 25 6 -0.000564938 0.000351345 0.000398334 26 1 -0.000058824 0.000019481 0.000031608 27 1 -0.000023245 0.000038770 0.000032262 28 6 -0.000305538 -0.000011012 0.000205697 29 1 -0.000035360 -0.000015589 0.000019754 30 1 -0.000014182 -0.000005245 0.000010027 31 6 0.000040357 0.000008384 -0.000071857 32 1 0.000013093 0.000004591 -0.000013757 33 6 -0.000032955 0.000067936 0.000027608 34 6 0.000130002 0.000230820 -0.000014188 35 1 0.000001402 0.000026323 0.000016255 36 1 0.000023125 0.000024504 -0.000009288 37 1 0.000002362 0.000006750 -0.000007263 38 6 -0.000069744 -0.000119299 -0.000016120 39 1 -0.000005322 -0.000002117 -0.000000572 40 1 -0.000010712 -0.000008102 0.000004563 41 6 -0.000020590 -0.000259082 -0.000105910 42 1 -0.000000639 -0.000025808 -0.000008514 43 1 0.000000280 -0.000012679 -0.000015300 44 6 -0.000059023 -0.000259042 0.000039753 45 6 -0.000048623 -0.000404081 0.000136509 46 1 -0.000002190 -0.000033945 0.000007499 47 6 -0.000047937 -0.000044507 0.000029118 48 1 0.000000224 -0.000003755 -0.000010446 49 1 -0.000002611 0.000010159 0.000001876 50 1 -0.000008747 -0.000001249 0.000011596 51 6 0.000010075 -0.000244101 0.000282533 52 1 0.000004853 -0.000020106 0.000020993 53 1 -0.000007073 -0.000016800 0.000021420 54 17 0.000854026 -0.001350445 0.000536982 55 7 0.002190966 0.001943993 -0.000777870 56 1 0.000159480 0.000103749 -0.000036662 57 1 0.000020574 0.000032570 -0.000027765 58 1 0.000123913 0.000142023 -0.000169914 59 1 -0.000623928 0.000347854 -0.000149408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190966 RMS 0.000329256 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 = 0.18230 NET REACTION COORDINATE UP TO THIS POINT = 6.51337 # 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 -0.543867 -2.300880 -0.897435 2 6 0 -2.765823 0.204400 0.419749 3 6 0 -3.180774 -1.007436 0.819058 4 6 0 -2.450969 -1.717683 1.932218 5 6 0 -1.495824 -2.827992 1.418169 6 6 0 -0.501442 -2.247579 0.454090 7 1 0 -1.949776 0.658405 0.980462 8 1 0 -1.864758 -0.994080 2.507890 9 1 0 -3.159619 -2.178780 2.630145 10 1 0 -0.992699 -3.263602 2.291170 11 1 0 -2.076714 -3.631376 0.957834 12 1 0 0.182311 -1.512428 0.886478 13 6 0 0.347453 -1.430757 -1.734223 14 1 0 0.929855 -2.013303 -2.456952 15 1 0 -0.274824 -0.751387 -2.326985 16 1 0 1.032542 -0.830873 -1.135649 17 6 0 -1.513075 -3.137170 -1.679425 18 1 0 -2.287446 -2.486749 -2.102684 19 1 0 -1.019112 -3.620222 -2.528808 20 1 0 -2.012984 -3.902337 -1.086712 21 6 0 -4.352405 -1.736405 0.224759 22 1 0 -5.190646 -1.740277 0.931481 23 1 0 -4.710269 -1.279913 -0.699243 24 1 0 -4.121586 -2.786663 0.016330 25 6 0 -3.297025 1.040803 -0.709304 26 1 0 -3.614606 0.405050 -1.543146 27 1 0 -4.198750 1.579189 -0.390830 28 6 0 -2.260848 2.058117 -1.228993 29 1 0 -1.340764 1.526868 -1.490192 30 1 0 -2.643517 2.488108 -2.162103 31 6 0 -0.866958 3.308405 0.472843 32 1 0 -0.788257 4.185525 1.115387 33 6 0 -1.978194 3.192162 -0.272169 34 6 0 -3.054824 4.240523 -0.198096 35 1 0 -4.018365 3.808439 0.092755 36 1 0 -2.810574 5.022552 0.523084 37 1 0 -3.205492 4.712580 -1.175451 38 6 0 0.298363 2.369321 0.558124 39 1 0 0.377438 2.005860 1.592101 40 1 0 0.144344 1.485146 -0.066017 41 6 0 1.638762 3.024260 0.162024 42 1 0 1.601068 3.297573 -0.896134 43 1 0 1.765552 3.954263 0.728168 44 6 0 2.802495 2.103664 0.430246 45 6 0 3.300827 1.346355 -0.566352 46 1 0 2.866599 1.447361 -1.558479 47 6 0 3.310327 2.106137 1.841744 48 1 0 3.824239 3.051385 2.048427 49 1 0 2.477833 2.048032 2.549403 50 1 0 3.999927 1.292963 2.069247 51 6 0 4.428896 0.404359 -0.460263 52 1 0 5.121520 0.471133 -1.297151 53 1 0 4.973875 0.446232 0.478211 54 17 0 3.868139 -1.382310 -0.584630 55 7 0 1.860178 -4.027528 0.506808 56 1 0 1.993179 -4.773908 -0.174440 57 1 0 2.638447 -3.360165 0.439867 58 1 0 1.827150 -4.424820 1.444291 59 1 0 0.952993 -3.486819 0.302382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2281437 0.1821840 0.1174463 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2059.2697356935 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000091 0.000167 -0.000127 Rot= 1.000000 -0.000000 -0.000003 -0.000021 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97093313 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13080026D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008093 -0.000417205 -0.001256698 2 6 -0.000617387 0.000253025 0.000423676 3 6 -0.000372801 0.000309816 0.000190806 4 6 -0.000227931 0.000182488 0.000057895 5 6 -0.000163401 0.000203277 -0.000180544 6 6 -0.000768995 0.000315728 0.000759453 7 1 -0.000049290 0.000020636 0.000025104 8 1 -0.000016491 0.000012094 0.000001732 9 1 0.000003044 0.000007346 -0.000002714 10 1 -0.000030187 0.000007352 -0.000011659 11 1 -0.000027479 0.000009616 0.000009909 12 1 0.000201084 0.000151577 0.000063983 13 6 0.000265530 -0.000872929 -0.000483610 14 1 -0.000020370 -0.000008320 0.000156102 15 1 -0.000077087 0.000017245 -0.000121875 16 1 0.000142183 0.000056401 0.000081244 17 6 0.000322745 -0.000476870 -0.000786962 18 1 0.000414487 -0.000395220 0.000268584 19 1 -0.000090072 0.000029003 0.000245283 20 1 -0.000170970 -0.000100945 0.000087927 21 6 -0.000284330 0.000016445 0.000087751 22 1 0.000047000 -0.000026730 -0.000040380 23 1 -0.000024994 -0.000011840 0.000065858 24 1 -0.000022453 0.000074927 -0.000019783 25 6 -0.000575738 0.000354855 0.000401125 26 1 -0.000048717 0.000031326 0.000032341 27 1 -0.000013966 0.000040648 0.000024987 28 6 -0.000321094 -0.000002428 0.000196632 29 1 -0.000027316 -0.000016786 0.000016457 30 1 -0.000012897 0.000001014 0.000005037 31 6 0.000034962 0.000015759 -0.000070522 32 1 0.000012414 0.000001876 -0.000014533 33 6 -0.000036805 0.000071312 0.000025148 34 6 0.000125972 0.000248229 0.000000001 35 1 0.000013326 0.000030281 0.000010705 36 1 0.000022069 0.000017923 -0.000016126 37 1 0.000003300 0.000005213 -0.000006461 38 6 -0.000072709 -0.000123835 -0.000024060 39 1 -0.000005280 -0.000002508 0.000001157 40 1 -0.000012995 -0.000009834 0.000002717 41 6 -0.000025190 -0.000262622 -0.000106661 42 1 0.000000400 -0.000026899 -0.000008255 43 1 0.000002788 -0.000011937 -0.000015880 44 6 -0.000062861 -0.000260936 0.000037281 45 6 -0.000056862 -0.000402900 0.000138255 46 1 -0.000001548 -0.000034121 0.000008206 47 6 -0.000056720 -0.000046530 0.000034132 48 1 0.000001429 -0.000004792 -0.000010044 49 1 -0.000002811 0.000010461 0.000000820 50 1 -0.000007210 -0.000003212 0.000012224 51 6 0.000021908 -0.000265607 0.000286905 52 1 0.000007668 -0.000017684 0.000020967 53 1 -0.000007264 -0.000017327 0.000020386 54 17 0.000884065 -0.001282695 0.000490823 55 7 0.000545683 0.002465815 -0.001181591 56 1 0.000122283 0.000089613 -0.000121214 57 1 0.000058337 0.000318862 -0.000077573 58 1 0.000155045 0.000001379 0.000198755 59 1 0.000896402 -0.000268831 0.000066774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465815 RMS 0.000334599 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 = 0.18274 NET REACTION COORDINATE UP TO THIS POINT = 6.69611 # 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 -0.542858 -2.304104 -0.899887 2 6 0 -2.770153 0.206712 0.422641 3 6 0 -3.183642 -1.005848 0.820613 4 6 0 -2.452884 -1.716473 1.932943 5 6 0 -1.497716 -2.826017 1.417434 6 6 0 -0.505287 -2.244036 0.453346 7 1 0 -1.954714 0.661122 0.983902 8 1 0 -1.866505 -0.992903 2.508491 9 1 0 -3.160824 -2.178112 2.631155 10 1 0 -0.993776 -3.262005 2.289774 11 1 0 -2.078562 -3.629439 0.957137 12 1 0 0.179645 -1.508268 0.884682 13 6 0 0.349766 -1.435791 -1.737062 14 1 0 0.934032 -2.020003 -2.456533 15 1 0 -0.271525 -0.757947 -2.333081 16 1 0 1.033921 -0.834147 -1.138163 17 6 0 -1.510316 -3.142915 -1.681137 18 1 0 -2.282448 -2.493374 -2.105628 19 1 0 -1.016320 -3.629828 -2.527269 20 1 0 -2.014623 -3.904596 -1.085901 21 6 0 -4.354160 -1.735950 0.225441 22 1 0 -5.191849 -1.742079 0.932081 23 1 0 -4.713251 -1.278836 -0.697485 24 1 0 -4.122088 -2.785124 0.015306 25 6 0 -3.301073 1.043295 -0.706383 26 1 0 -3.620530 0.407683 -1.539558 27 1 0 -4.201365 1.583823 -0.387518 28 6 0 -2.263132 2.058129 -1.227510 29 1 0 -1.344070 1.524850 -1.488218 30 1 0 -2.645124 2.487861 -2.161032 31 6 0 -0.866701 3.308475 0.472392 32 1 0 -0.786810 4.186091 1.114110 33 6 0 -1.978454 3.192685 -0.271922 34 6 0 -3.053897 4.242285 -0.198076 35 1 0 -4.017586 3.811585 0.094259 36 1 0 -2.808104 5.024979 0.521854 37 1 0 -3.205031 4.713242 -1.175895 38 6 0 0.297823 2.368406 0.557999 39 1 0 0.376808 2.005481 1.592174 40 1 0 0.142950 1.484014 -0.065637 41 6 0 1.638573 3.022347 0.161306 42 1 0 1.601064 3.294597 -0.897129 43 1 0 1.765706 3.952865 0.726521 44 6 0 2.802028 2.101765 0.430566 45 6 0 3.300441 1.343450 -0.565313 46 1 0 2.866402 1.443497 -1.557606 47 6 0 3.309920 2.105765 1.842019 48 1 0 3.824373 3.051004 2.047380 49 1 0 2.477382 2.049144 2.549733 50 1 0 3.999078 1.292527 2.070656 51 6 0 4.429074 0.402564 -0.458174 52 1 0 5.122215 0.469142 -1.294637 53 1 0 4.973203 0.444411 0.480773 54 17 0 3.870364 -1.385499 -0.583453 55 7 0 1.868222 -4.014844 0.501202 56 1 0 2.004802 -4.760331 -0.180620 57 1 0 2.641559 -3.340695 0.431743 58 1 0 1.840924 -4.412059 1.439638 59 1 0 0.961450 -3.481196 0.298441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2282844 0.1820134 0.1174106 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2059.1051253340 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000104 0.000165 -0.000092 Rot= 1.000000 0.000003 -0.000008 -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) = -1298.97112302 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13214007D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000809 -0.000227093 0.001097870 2 6 -0.000554674 0.000404090 0.000342294 3 6 -0.000416353 0.000114364 0.000205451 4 6 -0.000286799 0.000177967 0.000114781 5 6 -0.000375867 0.000340074 -0.000064323 6 6 -0.000043267 0.000204754 -0.001479248 7 1 -0.000044346 0.000029683 0.000038463 8 1 -0.000016758 0.000009777 0.000010074 9 1 -0.000028053 -0.000002241 0.000022428 10 1 0.000012623 0.000022895 -0.000014719 11 1 -0.000007308 0.000026771 -0.000018809 12 1 -0.000266772 -0.000070895 -0.000104111 13 6 0.000356818 -0.000561682 -0.000260227 14 1 0.000064945 -0.000077712 -0.000020751 15 1 0.000062685 -0.000059674 -0.000039465 16 1 -0.000119715 -0.000076057 -0.000125311 17 6 0.000180018 -0.001124029 0.000496688 18 1 -0.000293561 0.000218272 -0.000385473 19 1 0.000123332 -0.000159269 -0.000107105 20 1 0.000323441 0.000196217 -0.000230445 21 6 -0.000138630 0.000230451 0.000073412 22 1 -0.000176625 -0.000040082 0.000170292 23 1 -0.000042380 0.000082023 -0.000080815 24 1 0.000078647 -0.000195904 -0.000057208 25 6 -0.000553692 0.000353573 0.000396199 26 1 -0.000055246 0.000020145 0.000036070 27 1 -0.000017145 0.000032743 0.000033216 28 6 -0.000314339 0.000008871 0.000197358 29 1 -0.000031873 -0.000016638 0.000017358 30 1 -0.000016699 -0.000004978 0.000010930 31 6 0.000038592 0.000010641 -0.000072371 32 1 0.000012511 0.000004120 -0.000013154 33 6 -0.000037464 0.000081285 0.000026534 34 6 0.000135983 0.000259441 -0.000011763 35 1 0.000006467 0.000030111 0.000014592 36 1 0.000021251 0.000017809 -0.000014076 37 1 0.000003079 0.000005901 -0.000002261 38 6 -0.000079115 -0.000124543 -0.000026074 39 1 -0.000005257 -0.000003074 -0.000000609 40 1 -0.000010207 -0.000008789 0.000003580 41 6 -0.000027351 -0.000268220 -0.000111803 42 1 -0.000001046 -0.000025870 -0.000007479 43 1 -0.000000647 -0.000012783 -0.000015432 44 6 -0.000065055 -0.000266199 0.000040412 45 6 -0.000046827 -0.000403261 0.000139704 46 1 -0.000000317 -0.000031979 0.000008756 47 6 -0.000062754 -0.000051338 0.000035022 48 1 0.000000962 -0.000003764 -0.000009296 49 1 -0.000002695 0.000011062 0.000001287 50 1 -0.000010181 -0.000001962 0.000012065 51 6 0.000017241 -0.000243032 0.000294340 52 1 0.000006671 -0.000015698 0.000022100 53 1 -0.000007145 -0.000014382 0.000021616 54 17 0.000914539 -0.001303010 0.000446746 55 7 0.002453961 0.001824834 -0.000590569 56 1 0.000130943 0.000195036 0.000030656 57 1 -0.000083408 -0.000067660 -0.000020996 58 1 0.000068320 0.000232211 -0.000359385 59 1 -0.000772646 0.000316695 -0.000117014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453961 RMS 0.000355733 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 = 0.18234 NET REACTION COORDINATE UP TO THIS POINT = 6.87845 # 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 -0.543965 -2.305444 -0.900146 2 6 0 -2.774200 0.209126 0.425198 3 6 0 -3.186515 -1.004401 0.821968 4 6 0 -2.454668 -1.715243 1.933388 5 6 0 -1.499754 -2.824214 1.416304 6 6 0 -0.507097 -2.243734 0.450497 7 1 0 -1.959750 0.664120 0.987489 8 1 0 -1.868279 -0.991744 2.509039 9 1 0 -3.161836 -2.177829 2.631861 10 1 0 -0.994420 -3.260221 2.287832 11 1 0 -2.080933 -3.627721 0.956682 12 1 0 0.174410 -1.505441 0.881362 13 6 0 0.351029 -1.440218 -1.738951 14 1 0 0.937779 -2.027592 -2.453690 15 1 0 -0.268306 -0.764590 -2.339684 16 1 0 1.032991 -0.835747 -1.140992 17 6 0 -1.508702 -3.147727 -1.681592 18 1 0 -2.279974 -2.501114 -2.115863 19 1 0 -1.009599 -3.638238 -2.523481 20 1 0 -2.011395 -3.907858 -1.086410 21 6 0 -4.355909 -1.735446 0.225920 22 1 0 -5.192815 -1.748303 0.934979 23 1 0 -4.717982 -1.274856 -0.694631 24 1 0 -4.119822 -2.783666 0.010103 25 6 0 -3.305008 1.045879 -0.703588 26 1 0 -3.626724 0.410387 -1.535922 27 1 0 -4.203786 1.588414 -0.383844 28 6 0 -2.265410 2.058275 -1.226179 29 1 0 -1.347422 1.522946 -1.486461 30 1 0 -2.646911 2.487672 -2.160043 31 6 0 -0.866402 3.308544 0.471823 32 1 0 -0.785245 4.186678 1.112679 33 6 0 -1.978678 3.193321 -0.271804 34 6 0 -3.052861 4.244233 -0.198212 35 1 0 -4.016755 3.815065 0.095714 36 1 0 -2.805421 5.027567 0.520463 37 1 0 -3.204463 4.714123 -1.176464 38 6 0 0.297275 2.367458 0.557765 39 1 0 0.376148 2.005040 1.592129 40 1 0 0.141573 1.482854 -0.065382 41 6 0 1.638398 3.020340 0.160511 42 1 0 1.601090 3.291506 -0.898204 43 1 0 1.765819 3.951380 0.724785 44 6 0 2.801553 2.099743 0.430872 45 6 0 3.300089 1.340444 -0.564258 46 1 0 2.866318 1.439583 -1.556745 47 6 0 3.309423 2.105289 1.842311 48 1 0 3.824484 3.050488 2.046335 49 1 0 2.476823 2.050259 2.550070 50 1 0 3.998040 1.291939 2.072157 51 6 0 4.429231 0.400561 -0.456030 52 1 0 5.123057 0.467210 -1.291905 53 1 0 4.972389 0.442448 0.483468 54 17 0 3.872575 -1.388727 -0.582369 55 7 0 1.877868 -4.001757 0.496104 56 1 0 2.021274 -4.745015 -0.186534 57 1 0 2.646037 -3.321974 0.428521 58 1 0 1.852754 -4.400970 1.432875 59 1 0 0.962990 -3.474904 0.294570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2284441 0.1818498 0.1173741 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2059.0041742580 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.88D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000101 0.000150 -0.000115 Rot= 1.000000 -0.000001 -0.000002 -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) = -1298.97130618 A.U. after 10 cycles NFock= 10 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 0.13166700D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044404 -0.000444923 -0.001894308 2 6 -0.000603706 0.000228647 0.000420286 3 6 -0.000357763 0.000301986 0.000195570 4 6 -0.000206161 0.000147468 0.000038249 5 6 -0.000164571 0.000193104 -0.000204412 6 6 -0.000732316 0.000396609 0.001359564 7 1 -0.000035652 0.000014486 0.000015842 8 1 -0.000009309 0.000008271 -0.000001917 9 1 0.000010110 0.000010284 -0.000011173 10 1 -0.000023819 0.000003857 -0.000016256 11 1 -0.000029787 -0.000002338 0.000014478 12 1 0.000169234 0.000114818 0.000044232 13 6 -0.000001057 -0.000533411 -0.000207244 14 1 0.000042222 -0.000096999 -0.000083509 15 1 0.000086533 -0.000175334 -0.000041717 16 1 0.000040521 0.000023510 0.000052103 17 6 0.000652862 -0.000179045 -0.000978917 18 1 0.000339340 -0.000327173 0.000304084 19 1 0.000002028 0.000023065 0.000132880 20 1 -0.000511896 -0.000451482 0.000439394 21 6 -0.000418798 -0.000273673 0.000078276 22 1 0.000325782 -0.000009734 -0.000291835 23 1 -0.000010023 -0.000095881 0.000206116 24 1 -0.000135244 0.000428990 0.000051584 25 6 -0.000567099 0.000363801 0.000412677 26 1 -0.000041983 0.000029506 0.000023161 27 1 -0.000012546 0.000040225 0.000023317 28 6 -0.000330498 0.000012517 0.000191476 29 1 -0.000024234 -0.000009814 0.000011473 30 1 -0.000011543 0.000003645 0.000003157 31 6 0.000033120 0.000014844 -0.000074875 32 1 0.000011389 0.000001913 -0.000011991 33 6 -0.000037872 0.000081590 0.000021680 34 6 0.000135600 0.000273296 -0.000001376 35 1 0.000014083 0.000029421 0.000009106 36 1 0.000020918 0.000016856 -0.000015984 37 1 0.000002922 0.000005228 -0.000004527 38 6 -0.000080139 -0.000130552 -0.000028318 39 1 -0.000005204 -0.000002754 -0.000000500 40 1 -0.000012220 -0.000006571 0.000002274 41 6 -0.000033019 -0.000276271 -0.000115464 42 1 0.000000133 -0.000023314 -0.000007772 43 1 0.000001823 -0.000010048 -0.000014670 44 6 -0.000069556 -0.000267223 0.000039276 45 6 -0.000051348 -0.000403221 0.000145329 46 1 -0.000001623 -0.000028445 0.000005498 47 6 -0.000072151 -0.000049493 0.000040145 48 1 0.000001800 -0.000005712 -0.000008764 49 1 -0.000002989 0.000010667 -0.000000828 50 1 -0.000008984 -0.000003735 0.000011340 51 6 0.000034514 -0.000260107 0.000303477 52 1 0.000008660 -0.000011939 0.000019763 53 1 -0.000008166 -0.000015157 0.000017826 54 17 0.000955427 -0.001235222 0.000396952 55 7 0.000468114 0.002403202 -0.001204084 56 1 0.000073187 0.000146530 -0.000087826 57 1 0.000045700 0.000352381 -0.000075404 58 1 0.000143587 -0.000043317 0.000293979 59 1 0.000947263 -0.000307830 0.000059108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403202 RMS 0.000365587 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 = 0.18203 NET REACTION COORDINATE UP TO THIS POINT = 7.06048 # 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 -0.542704 -2.309096 -0.903025 2 6 0 -2.778370 0.211352 0.428034 3 6 0 -3.189134 -1.002952 0.823338 4 6 0 -2.456534 -1.714156 1.934034 5 6 0 -1.501767 -2.822432 1.415667 6 6 0 -0.510880 -2.240388 0.450273 7 1 0 -1.964581 0.666789 0.990921 8 1 0 -1.869883 -0.990714 2.509502 9 1 0 -3.163105 -2.177074 2.632792 10 1 0 -0.995731 -3.258846 2.286578 11 1 0 -2.082907 -3.626003 0.956101 12 1 0 0.170987 -1.501003 0.879688 13 6 0 0.352660 -1.444700 -1.741376 14 1 0 0.941757 -2.032950 -2.454681 15 1 0 -0.265676 -0.772798 -2.346325 16 1 0 1.031926 -0.837380 -1.143260 17 6 0 -1.505663 -3.153734 -1.683505 18 1 0 -2.274240 -2.507241 -2.119520 19 1 0 -1.005992 -3.648899 -2.521841 20 1 0 -2.015556 -3.909770 -1.084405 21 6 0 -4.357506 -1.735023 0.226435 22 1 0 -5.193461 -1.747789 0.934275 23 1 0 -4.720339 -1.274941 -0.693298 24 1 0 -4.121927 -2.781744 0.010860 25 6 0 -3.309000 1.048433 -0.700588 26 1 0 -3.632870 0.413226 -1.532259 27 1 0 -4.206230 1.593190 -0.380198 28 6 0 -2.267751 2.058416 -1.224715 29 1 0 -1.350811 1.521138 -1.484696 30 1 0 -2.648754 2.487598 -2.158899 31 6 0 -0.866130 3.308626 0.471376 32 1 0 -0.783696 4.187253 1.111396 33 6 0 -1.978926 3.193939 -0.271557 34 6 0 -3.051824 4.246194 -0.198174 35 1 0 -4.015892 3.818573 0.097365 36 1 0 -2.802657 5.030234 0.519149 37 1 0 -3.203919 4.714948 -1.176905 38 6 0 0.296698 2.366503 0.557609 39 1 0 0.375472 2.004548 1.592142 40 1 0 0.140062 1.481734 -0.065078 41 6 0 1.638180 3.018339 0.159746 42 1 0 1.601069 3.288381 -0.899259 43 1 0 1.765943 3.949922 0.723037 44 6 0 2.801056 2.097781 0.431197 45 6 0 3.299747 1.337525 -0.563201 46 1 0 2.866207 1.435677 -1.555875 47 6 0 3.308921 2.104843 1.842613 48 1 0 3.824705 3.049935 2.045282 49 1 0 2.476230 2.051505 2.550380 50 1 0 3.996913 1.291302 2.073687 51 6 0 4.429472 0.398779 -0.453870 52 1 0 5.123987 0.465403 -1.289161 53 1 0 4.971596 0.440537 0.486212 54 17 0 3.874918 -1.391796 -0.581465 55 7 0 1.885783 -3.989149 0.491093 56 1 0 2.032648 -4.728892 -0.194264 57 1 0 2.648107 -3.301400 0.422169 58 1 0 1.866208 -4.390042 1.427843 59 1 0 0.971076 -3.469539 0.291857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2285742 0.1816807 0.1173376 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2058.8349362221 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.88D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000063 0.000189 -0.000087 Rot= 1.000000 0.000004 -0.000008 -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) = -1298.97148645 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 0.13218273D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094506 -0.000167630 0.001680526 2 6 -0.000529862 0.000402337 0.000328454 3 6 -0.000382104 0.000108822 0.000159637 4 6 -0.000284937 0.000174451 0.000107429 5 6 -0.000361388 0.000279045 -0.000039791 6 6 -0.000141858 0.000066786 -0.002049635 7 1 -0.000036305 0.000023393 0.000034293 8 1 -0.000015955 0.000006709 0.000009494 9 1 -0.000028460 -0.000003512 0.000021928 10 1 0.000009585 0.000013445 -0.000002482 11 1 0.000004541 0.000027787 -0.000021855 12 1 -0.000153124 0.000013937 -0.000037704 13 6 0.000482395 -0.000998575 -0.000689014 14 1 -0.000057658 0.000111816 0.000337244 15 1 -0.000150171 0.000167448 -0.000118621 16 1 0.000082068 0.000032713 -0.000012215 17 6 -0.000094412 -0.001459326 0.000653436 18 1 -0.000178820 0.000150486 -0.000344206 19 1 -0.000003857 -0.000130261 0.000015079 20 1 0.000620524 0.000526156 -0.000557074 21 6 0.000002174 0.000513132 0.000044864 22 1 -0.000420031 -0.000055719 0.000388173 23 1 -0.000041183 0.000141938 -0.000201696 24 1 0.000188446 -0.000518379 -0.000129725 25 6 -0.000561619 0.000370725 0.000414414 26 1 -0.000044356 0.000016797 0.000032866 27 1 -0.000004194 0.000018013 0.000027221 28 6 -0.000329600 0.000020948 0.000197787 29 1 -0.000024723 -0.000012053 0.000013150 30 1 -0.000015432 -0.000004346 0.000009693 31 6 0.000039026 0.000013942 -0.000075143 32 1 0.000008842 0.000001964 -0.000011392 33 6 -0.000040370 0.000092299 0.000023609 34 6 0.000150655 0.000292592 -0.000013524 35 1 0.000009378 0.000027301 0.000011910 36 1 0.000016442 0.000009646 -0.000016541 37 1 0.000001630 0.000002579 0.000001351 38 6 -0.000089097 -0.000132597 -0.000034317 39 1 -0.000004038 -0.000001905 0.000000825 40 1 -0.000008704 -0.000007727 0.000001681 41 6 -0.000035727 -0.000281297 -0.000121365 42 1 -0.000001704 -0.000020988 -0.000005792 43 1 -0.000001071 -0.000009215 -0.000013110 44 6 -0.000071535 -0.000272098 0.000041639 45 6 -0.000041348 -0.000402378 0.000144863 46 1 0.000000921 -0.000023286 0.000006455 47 6 -0.000081258 -0.000054922 0.000041682 48 1 0.000002206 -0.000003684 -0.000007147 49 1 -0.000002218 0.000011740 0.000000108 50 1 -0.000010929 -0.000001527 0.000010233 51 6 0.000027244 -0.000239873 0.000317744 52 1 0.000008197 -0.000008767 0.000018255 53 1 -0.000006178 -0.000009056 0.000017574 54 17 0.000986517 -0.001256658 0.000347652 55 7 0.002257329 0.002298221 -0.000610594 56 1 0.000209634 -0.000085149 -0.000090718 57 1 -0.000126140 -0.000161626 0.000022754 58 1 0.000111195 0.000092384 -0.000190743 59 1 -0.000744077 0.000293002 -0.000089620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298221 RMS 0.000415090 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 = 0.18121 NET REACTION COORDINATE UP TO THIS POINT = 7.24170 # 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 -0.544055 -2.310193 -0.902892 2 6 0 -2.782219 0.213675 0.430522 3 6 0 -3.191889 -1.001551 0.824626 4 6 0 -2.458211 -1.713096 1.934400 5 6 0 -1.503610 -2.820827 1.414494 6 6 0 -0.512821 -2.239978 0.447081 7 1 0 -1.969350 0.669586 0.994405 8 1 0 -1.871595 -0.989753 2.510042 9 1 0 -3.164089 -2.176932 2.633361 10 1 0 -0.996077 -3.257263 2.284535 11 1 0 -2.085000 -3.624453 0.955485 12 1 0 0.166929 -1.498646 0.876461 13 6 0 0.353842 -1.449238 -1.743671 14 1 0 0.945710 -2.040654 -2.449750 15 1 0 -0.263014 -0.778054 -2.352537 16 1 0 1.032487 -0.839732 -1.146101 17 6 0 -1.504174 -3.158724 -1.683480 18 1 0 -2.272351 -2.515559 -2.127091 19 1 0 -1.000862 -3.656383 -2.518262 20 1 0 -2.010249 -3.913897 -1.085592 21 6 0 -4.359167 -1.734479 0.226821 22 1 0 -5.194855 -1.755016 0.937473 23 1 0 -4.724871 -1.270693 -0.690673 24 1 0 -4.118630 -2.780654 0.004755 25 6 0 -3.312868 1.051018 -0.697730 26 1 0 -3.639073 0.416009 -1.528564 27 1 0 -4.208541 1.597698 -0.376321 28 6 0 -2.270074 2.058600 -1.223394 29 1 0 -1.354207 1.519338 -1.483028 30 1 0 -2.650705 2.487442 -2.157871 31 6 0 -0.865830 3.308655 0.470788 32 1 0 -0.782094 4.187779 1.109954 33 6 0 -1.979144 3.194600 -0.271468 34 6 0 -3.050701 4.248236 -0.198346 35 1 0 -4.014960 3.822234 0.098889 36 1 0 -2.799789 5.032930 0.517640 37 1 0 -3.203323 4.715859 -1.177521 38 6 0 0.296104 2.365460 0.557340 39 1 0 0.374759 2.004017 1.592067 40 1 0 0.138617 1.480490 -0.064871 41 6 0 1.637958 3.016242 0.158932 42 1 0 1.601073 3.285148 -0.900364 43 1 0 1.765981 3.948377 0.721239 44 6 0 2.800546 2.095721 0.431561 45 6 0 3.299474 1.334536 -0.562066 46 1 0 2.866299 1.431788 -1.554972 47 6 0 3.308304 2.104336 1.842994 48 1 0 3.824879 3.049295 2.044282 49 1 0 2.475505 2.052811 2.550758 50 1 0 3.995588 1.290572 2.075376 51 6 0 4.429752 0.396861 -0.451550 52 1 0 5.125103 0.463713 -1.286117 53 1 0 4.970739 0.438591 0.489182 54 17 0 3.877349 -1.394901 -0.580558 55 7 0 1.894364 -3.975761 0.485964 56 1 0 2.050329 -4.716512 -0.197646 57 1 0 2.651276 -3.282134 0.417378 58 1 0 1.879589 -4.376745 1.422907 59 1 0 0.971992 -3.464061 0.286845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2287357 0.1815222 0.1173018 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2058.7565953569 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.88D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000125 0.000133 -0.000085 Rot= 1.000000 0.000002 -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) = -1298.97166187 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13235774D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098456 -0.000515758 -0.002142978 2 6 -0.000588122 0.000239098 0.000411618 3 6 -0.000356765 0.000273389 0.000201298 4 6 -0.000205813 0.000131789 0.000031879 5 6 -0.000156470 0.000206488 -0.000229548 6 6 -0.000540355 0.000525121 0.001667700 7 1 -0.000020878 0.000010898 0.000008066 8 1 -0.000003081 0.000005422 -0.000003529 9 1 0.000012921 0.000006857 -0.000014738 10 1 -0.000022162 0.000007250 -0.000018111 11 1 -0.000033601 -0.000010432 0.000018084 12 1 -0.000015356 -0.000012174 -0.000039344 13 6 -0.000159706 -0.000009801 0.000297395 14 1 0.000190528 -0.000327143 -0.000495964 15 1 0.000272494 -0.000355053 0.000056702 16 1 -0.000213078 -0.000062009 -0.000078077 17 6 0.000793883 -0.000084225 -0.000824232 18 1 0.000106393 -0.000172968 0.000153256 19 1 0.000142838 -0.000004950 -0.000026163 20 1 -0.000635756 -0.000607469 0.000622924 21 6 -0.000445539 -0.000441262 0.000078826 22 1 0.000443287 0.000002164 -0.000386754 23 1 -0.000011566 -0.000095495 0.000223259 24 1 -0.000182973 0.000575884 0.000094443 25 6 -0.000564085 0.000374488 0.000429549 26 1 -0.000032225 0.000022940 0.000014868 27 1 -0.000009538 0.000034392 0.000021418 28 6 -0.000344629 0.000030339 0.000192123 29 1 -0.000016857 -0.000006202 0.000005599 30 1 -0.000008809 0.000003997 0.000000652 31 6 0.000032987 0.000014597 -0.000079363 32 1 0.000009052 0.000002264 -0.000009019 33 6 -0.000039155 0.000094473 0.000019963 34 6 0.000149672 0.000300082 -0.000004688 35 1 0.000010348 0.000023827 0.000007328 36 1 0.000017943 0.000014867 -0.000013549 37 1 0.000001729 0.000003910 -0.000004823 38 6 -0.000088813 -0.000137203 -0.000032458 39 1 -0.000004446 -0.000002674 -0.000002709 40 1 -0.000008222 -0.000003620 0.000003058 41 6 -0.000040790 -0.000288035 -0.000124764 42 1 -0.000000133 -0.000018087 -0.000006384 43 1 0.000000380 -0.000007087 -0.000012118 44 6 -0.000076588 -0.000271555 0.000041855 45 6 -0.000039596 -0.000400814 0.000149746 46 1 -0.000000700 -0.000020944 0.000004557 47 6 -0.000090771 -0.000052312 0.000046330 48 1 0.000002135 -0.000005698 -0.000006961 49 1 -0.000002504 0.000010594 -0.000002175 50 1 -0.000010068 -0.000003233 0.000009853 51 6 0.000041959 -0.000239299 0.000322453 52 1 0.000008296 -0.000007895 0.000016553 53 1 -0.000008742 -0.000012727 0.000013985 54 17 0.001044589 -0.001196519 0.000292571 55 7 0.001117775 0.001761373 -0.000909734 56 1 -0.000121398 0.000614746 0.000228183 57 1 -0.000108235 0.000202193 -0.000106714 58 1 -0.000036169 0.000220351 -0.000203515 59 1 0.000746026 -0.000341151 0.000092319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142978 RMS 0.000370529 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 = 0.18077 NET REACTION COORDINATE UP TO THIS POINT = 7.42246 # 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 -0.543204 -2.313688 -0.905676 2 6 0 -2.786347 0.215979 0.433322 3 6 0 -3.194510 -1.000078 0.825900 4 6 0 -2.460172 -1.712035 1.934940 5 6 0 -1.505731 -2.819168 1.413832 6 6 0 -0.516436 -2.236902 0.447007 7 1 0 -1.974096 0.672285 0.997791 8 1 0 -1.873284 -0.988806 2.510472 9 1 0 -3.165521 -2.176218 2.634112 10 1 0 -0.997800 -3.255866 2.283487 11 1 0 -2.087198 -3.622892 0.955053 12 1 0 0.161272 -1.493171 0.874579 13 6 0 0.355052 -1.453380 -1.745533 14 1 0 0.949213 -2.046549 -2.451786 15 1 0 -0.260244 -0.787725 -2.360015 16 1 0 1.029352 -0.839829 -1.148556 17 6 0 -1.501331 -3.164703 -1.685433 18 1 0 -2.267035 -2.522522 -2.134706 19 1 0 -0.994771 -3.668001 -2.515626 20 1 0 -2.014511 -3.915719 -1.083098 21 6 0 -4.360665 -1.734077 0.227099 22 1 0 -5.194766 -1.756637 0.937611 23 1 0 -4.728355 -1.269019 -0.688520 24 1 0 -4.119713 -2.778322 0.003155 25 6 0 -3.316860 1.053724 -0.694691 26 1 0 -3.645135 0.419022 -1.524896 27 1 0 -4.211002 1.602517 -0.372576 28 6 0 -2.272511 2.058958 -1.221924 29 1 0 -1.357704 1.517777 -1.481366 30 1 0 -2.652724 2.487568 -2.156697 31 6 0 -0.865565 3.308800 0.470341 32 1 0 -0.780494 4.188374 1.108715 33 6 0 -1.979406 3.195404 -0.271221 34 6 0 -3.049603 4.250449 -0.198307 35 1 0 -4.014057 3.826006 0.100439 36 1 0 -2.796983 5.035782 0.516370 37 1 0 -3.202658 4.716964 -1.177949 38 6 0 0.295466 2.364506 0.557142 39 1 0 0.374040 2.003494 1.592022 40 1 0 0.137019 1.479388 -0.064617 41 6 0 1.637691 3.014190 0.158112 42 1 0 1.601017 3.281967 -0.901472 43 1 0 1.766059 3.946870 0.719427 44 6 0 2.799976 2.093697 0.431872 45 6 0 3.299136 1.331609 -0.561013 46 1 0 2.866288 1.427950 -1.554135 47 6 0 3.307672 2.103817 1.843303 48 1 0 3.825153 3.048575 2.043193 49 1 0 2.474765 2.054190 2.551060 50 1 0 3.994169 1.289753 2.076987 51 6 0 4.429999 0.395086 -0.449362 52 1 0 5.126184 0.462129 -1.283209 53 1 0 4.969808 0.436593 0.492038 54 17 0 3.879831 -1.397905 -0.579994 55 7 0 1.903492 -3.963947 0.481893 56 1 0 2.059618 -4.696472 -0.207844 57 1 0 2.654588 -3.263742 0.414218 58 1 0 1.889896 -4.369200 1.415773 59 1 0 0.980920 -3.458631 0.286760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2288485 0.1813461 0.1172584 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2058.5506507455 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000029 0.000180 -0.000105 Rot= 1.000000 0.000001 -0.000005 -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) = -1298.97183389 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 0.13186529D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157305 -0.000082468 0.001500027 2 6 -0.000527913 0.000370940 0.000337424 3 6 -0.000367223 0.000116994 0.000162620 4 6 -0.000270002 0.000152912 0.000090568 5 6 -0.000388720 0.000272391 -0.000019420 6 6 -0.000399451 -0.000074686 -0.001957768 7 1 -0.000030586 0.000017738 0.000030646 8 1 -0.000011570 0.000002163 0.000007144 9 1 -0.000022408 -0.000001602 0.000017724 10 1 0.000024628 0.000002080 -0.000000224 11 1 0.000017740 0.000024086 -0.000023417 12 1 0.000080550 0.000108245 0.000047084 13 6 0.000533127 -0.001391510 -0.001113047 14 1 -0.000221394 0.000387322 0.000695788 15 1 -0.000269107 0.000272736 -0.000153015 16 1 0.000232342 0.000081952 0.000077494 17 6 -0.000006214 -0.001421890 0.000124641 18 1 0.000197453 -0.000122724 -0.000012697 19 1 -0.000221332 0.000026874 0.000278478 20 1 0.000498625 0.000517123 -0.000552624 21 6 -0.000138034 0.000346352 -0.000002845 22 1 -0.000185131 -0.000044854 0.000166879 23 1 -0.000007215 0.000013318 -0.000021891 24 1 0.000095113 -0.000225113 -0.000086178 25 6 -0.000553408 0.000374955 0.000420711 26 1 -0.000038702 0.000013768 0.000023609 27 1 -0.000004486 0.000017197 0.000024302 28 6 -0.000333378 0.000031183 0.000194763 29 1 -0.000022044 -0.000005739 0.000010234 30 1 -0.000014945 -0.000002009 0.000010342 31 6 0.000035767 0.000015480 -0.000076497 32 1 0.000007916 0.000002902 -0.000009351 33 6 -0.000041264 0.000100838 0.000021496 34 6 0.000161749 0.000307881 -0.000022679 35 1 0.000001724 0.000022105 0.000013247 36 1 0.000016299 0.000014110 -0.000009055 37 1 0.000002018 0.000004798 -0.000000267 38 6 -0.000095365 -0.000136353 -0.000038557 39 1 -0.000003867 -0.000001247 0.000001522 40 1 -0.000009481 -0.000005186 -0.000001445 41 6 -0.000043474 -0.000289660 -0.000125831 42 1 -0.000002258 -0.000016647 -0.000005243 43 1 -0.000001393 -0.000005870 -0.000011297 44 6 -0.000076689 -0.000274690 0.000042553 45 6 -0.000038651 -0.000394251 0.000152287 46 1 -0.000000298 -0.000016895 0.000001963 47 6 -0.000098392 -0.000056959 0.000050175 48 1 0.000001779 -0.000004375 -0.000005527 49 1 -0.000002717 0.000011328 -0.000001793 50 1 -0.000011706 -0.000001437 0.000008179 51 6 0.000051310 -0.000244438 0.000328626 52 1 0.000008876 0.000000063 0.000016501 53 1 -0.000006264 -0.000004531 0.000013774 54 17 0.001075485 -0.001186526 0.000246084 55 7 0.001302365 0.002876401 -0.000898121 56 1 0.000392400 -0.000719540 -0.000452242 57 1 0.000186260 0.000135306 0.000101234 58 1 0.000315342 -0.000318990 0.000531274 59 1 -0.000616479 0.000408650 -0.000148364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002876401 RMS 0.000424711 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 = 0.18035 NET REACTION COORDINATE UP TO THIS POINT = 7.60281 # 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 -0.543799 -2.315556 -0.906127 2 6 0 -2.790124 0.218193 0.435946 3 6 0 -3.196984 -0.998842 0.827131 4 6 0 -2.461684 -1.711120 1.935343 5 6 0 -1.507535 -2.817651 1.412786 6 6 0 -0.518562 -2.236532 0.444053 7 1 0 -1.978795 0.674980 1.001405 8 1 0 -1.874710 -0.988022 2.510949 9 1 0 -3.166337 -2.176100 2.634783 10 1 0 -0.997693 -3.254497 2.281302 11 1 0 -2.089016 -3.621513 0.954400 12 1 0 0.159292 -1.491986 0.871507 13 6 0 0.356012 -1.457883 -1.748289 14 1 0 0.954039 -2.051732 -2.446502 15 1 0 -0.259001 -0.793002 -2.365687 16 1 0 1.028889 -0.841835 -1.151172 17 6 0 -1.499105 -3.170297 -1.685549 18 1 0 -2.264315 -2.530310 -2.135988 19 1 0 -0.992785 -3.673535 -2.513822 20 1 0 -2.010289 -3.920559 -1.084474 21 6 0 -4.362157 -1.733567 0.227457 22 1 0 -5.196107 -1.758742 0.938040 23 1 0 -4.730773 -1.268231 -0.687312 24 1 0 -4.119452 -2.777069 0.001742 25 6 0 -3.320708 1.056242 -0.691684 26 1 0 -3.651383 0.421762 -1.521069 27 1 0 -4.213295 1.606991 -0.368533 28 6 0 -2.274911 2.059150 -1.220557 29 1 0 -1.361171 1.516114 -1.479851 30 1 0 -2.654947 2.487469 -2.155520 31 6 0 -0.865247 3.308802 0.469753 32 1 0 -0.778789 4.188899 1.107239 33 6 0 -1.979618 3.196076 -0.271114 34 6 0 -3.048396 4.252588 -0.198462 35 1 0 -4.013086 3.829866 0.102045 36 1 0 -2.793926 5.038583 0.514873 37 1 0 -3.201962 4.718010 -1.178538 38 6 0 0.294843 2.363384 0.556824 39 1 0 0.373272 2.002778 1.591861 40 1 0 0.135485 1.478157 -0.064571 41 6 0 1.637443 3.012017 0.157295 42 1 0 1.601018 3.278702 -0.902570 43 1 0 1.766030 3.945253 0.717637 44 6 0 2.799459 2.091604 0.432278 45 6 0 3.298959 1.328634 -0.559806 46 1 0 2.866551 1.424124 -1.553202 47 6 0 3.306945 2.103278 1.843763 48 1 0 3.825217 3.047879 2.042333 49 1 0 2.473859 2.055465 2.551419 50 1 0 3.992687 1.288965 2.078789 51 6 0 4.430469 0.393246 -0.446938 52 1 0 5.127567 0.460792 -1.279975 53 1 0 4.969031 0.434748 0.495165 54 17 0 3.882629 -1.400874 -0.579249 55 7 0 1.909746 -3.949712 0.476726 56 1 0 2.079228 -4.686811 -0.208776 57 1 0 2.654794 -3.241249 0.408538 58 1 0 1.905689 -4.353875 1.413326 59 1 0 0.979117 -3.453251 0.280072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2290076 0.1811932 0.1172254 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2058.5010066678 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000102 0.000171 -0.000037 Rot= 1.000000 0.000007 -0.000003 -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) = -1298.97199909 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13253552D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114814 -0.000580873 -0.001256580 2 6 -0.000543867 0.000269641 0.000384116 3 6 -0.000318297 0.000250041 0.000137213 4 6 -0.000217397 0.000128956 0.000043599 5 6 -0.000125389 0.000147881 -0.000220556 6 6 -0.000299157 0.000548331 0.000896328 7 1 -0.000024261 0.000012137 0.000010266 8 1 -0.000007696 0.000009434 -0.000000830 9 1 0.000007488 0.000008432 -0.000015120 10 1 -0.000048164 0.000014594 -0.000009844 11 1 -0.000038363 -0.000005470 0.000019061 12 1 -0.000183607 -0.000075837 -0.000077421 13 6 -0.000322256 0.000140561 0.000426810 14 1 0.000317445 -0.000525759 -0.000662236 15 1 0.000235298 -0.000303358 0.000032188 16 1 -0.000114251 0.000034668 -0.000009735 17 6 0.000430503 -0.000397362 0.000239235 18 1 -0.000417047 0.000265133 -0.000309513 19 1 0.000449159 -0.000325645 -0.000459820 20 1 -0.000220325 -0.000363312 0.000371221 21 6 -0.000064880 0.000156139 0.000082353 22 1 -0.000177167 -0.000036499 0.000180510 23 1 -0.000055300 0.000139037 -0.000157155 24 1 0.000085988 -0.000217937 -0.000062240 25 6 -0.000559660 0.000379053 0.000435173 26 1 -0.000027231 0.000020873 0.000021856 27 1 0.000006339 0.000017142 0.000016786 28 6 -0.000358555 0.000046167 0.000198223 29 1 -0.000014820 -0.000006158 0.000005234 30 1 -0.000008272 0.000001700 -0.000000902 31 6 0.000032210 0.000021158 -0.000078195 32 1 0.000005567 -0.000003915 -0.000011351 33 6 -0.000046012 0.000106029 0.000021298 34 6 0.000153576 0.000326819 0.000003496 35 1 0.000018049 0.000024029 0.000000964 36 1 0.000012572 0.000002050 -0.000019800 37 1 0.000001257 0.000000335 -0.000003100 38 6 -0.000098709 -0.000140033 -0.000044360 39 1 -0.000003337 -0.000002915 -0.000001864 40 1 -0.000006176 -0.000003668 0.000004695 41 6 -0.000046748 -0.000288582 -0.000126044 42 1 0.000000127 -0.000017504 -0.000005136 43 1 0.000000928 -0.000007367 -0.000010970 44 6 -0.000081995 -0.000270722 0.000044604 45 6 -0.000028080 -0.000392240 0.000147964 46 1 0.000002029 -0.000019554 0.000007819 47 6 -0.000111049 -0.000060655 0.000050825 48 1 0.000002882 -0.000004733 -0.000005770 49 1 -0.000002318 0.000010168 -0.000000396 50 1 -0.000009532 -0.000002116 0.000010391 51 6 0.000036922 -0.000212591 0.000332308 52 1 0.000010467 -0.000010413 0.000013559 53 1 -0.000006845 -0.000013312 0.000013234 54 17 0.001146756 -0.001126229 0.000182672 55 7 0.001744832 0.001352450 -0.000563963 56 1 -0.000335259 0.001182387 0.000577995 57 1 -0.000477501 -0.000228092 -0.000159031 58 1 -0.000268269 0.000574134 -0.000834271 59 1 0.000852586 -0.000546630 0.000194205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744832 RMS 0.000342430 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 = 0.18025 NET REACTION COORDINATE UP TO THIS POINT = 7.78306 # 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 -0.544227 -2.317804 -0.907676 2 6 0 -2.794077 0.220545 0.438554 3 6 0 -3.199756 -0.997239 0.828361 4 6 0 -2.463715 -1.710126 1.935716 5 6 0 -1.509510 -2.816122 1.411871 6 6 0 -0.522121 -2.233414 0.443108 7 1 0 -1.983544 0.677756 1.004822 8 1 0 -1.876727 -0.987116 2.511464 9 1 0 -3.167984 -2.175571 2.635154 10 1 0 -0.999556 -3.252953 2.280258 11 1 0 -2.091343 -3.620003 0.953988 12 1 0 0.152458 -1.485976 0.869381 13 6 0 0.356853 -1.461764 -1.749838 14 1 0 0.956705 -2.060204 -2.446736 15 1 0 -0.255687 -0.801724 -2.373693 16 1 0 1.027715 -0.842192 -1.153720 17 6 0 -1.497271 -3.175922 -1.686679 18 1 0 -2.260544 -2.538839 -2.149840 19 1 0 -0.983216 -3.688147 -2.508612 20 1 0 -2.011217 -3.922420 -1.081816 21 6 0 -4.363660 -1.733040 0.227528 22 1 0 -5.196629 -1.767295 0.941326 23 1 0 -4.736184 -1.262577 -0.684067 24 1 0 -4.115681 -2.775266 -0.006237 25 6 0 -3.324595 1.059016 -0.688722 26 1 0 -3.657424 0.424892 -1.517419 27 1 0 -4.215605 1.611726 -0.364666 28 6 0 -2.277366 2.059616 -1.219132 29 1 0 -1.364707 1.514664 -1.478201 30 1 0 -2.657039 2.487647 -2.154385 31 6 0 -0.865017 3.308936 0.469282 32 1 0 -0.777210 4.189432 1.105997 33 6 0 -1.979915 3.196942 -0.270899 34 6 0 -3.047267 4.254902 -0.198495 35 1 0 -4.012182 3.833794 0.103325 36 1 0 -2.791129 5.041430 0.513584 37 1 0 -3.201109 4.719269 -1.179021 38 6 0 0.294140 2.362387 0.556589 39 1 0 0.372495 2.002242 1.591798 40 1 0 0.133813 1.476976 -0.064300 41 6 0 1.637125 3.009898 0.156449 42 1 0 1.600950 3.275321 -0.903736 43 1 0 1.766077 3.943702 0.715730 44 6 0 2.798829 2.089532 0.432626 45 6 0 3.298669 1.325738 -0.558717 46 1 0 2.866648 1.420223 -1.552344 47 6 0 3.306178 2.102685 1.844135 48 1 0 3.825546 3.046993 2.041248 49 1 0 2.472970 2.057000 2.551779 50 1 0 3.990981 1.287980 2.080581 51 6 0 4.430776 0.391574 -0.444645 52 1 0 5.128933 0.459417 -1.276767 53 1 0 4.967966 0.432660 0.498257 54 17 0 3.885296 -1.403728 -0.578985 55 7 0 1.920072 -3.939152 0.473186 56 1 0 2.086734 -4.667123 -0.218502 57 1 0 2.659961 -3.226731 0.405179 58 1 0 1.914024 -4.346119 1.406198 59 1 0 0.991423 -3.448756 0.280615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2291150 0.1810116 0.1171748 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2058.2645106443 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000073 0.000106 -0.000121 Rot= 1.000000 0.000000 0.000002 -0.000019 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97215651 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13166591D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170204 -0.000124211 -0.000067153 2 6 -0.000552223 0.000337715 0.000374809 3 6 -0.000391527 0.000140510 0.000233393 4 6 -0.000258510 0.000140315 0.000063931 5 6 -0.000404615 0.000343054 -0.000059135 6 6 -0.000506499 0.000028743 -0.000464045 7 1 -0.000009550 0.000003784 0.000008461 8 1 0.000002650 -0.000008060 0.000000291 9 1 -0.000010869 -0.000008353 0.000015776 10 1 0.000053018 -0.000007580 -0.000010767 11 1 0.000022911 0.000007084 -0.000021657 12 1 0.000104962 0.000054791 0.000018659 13 6 0.000632117 -0.001062518 -0.000787552 14 1 -0.000267274 0.000429512 0.000536898 15 1 -0.000079679 0.000087262 -0.000037379 16 1 -0.000142741 -0.000133240 -0.000149278 17 6 0.000666962 -0.001057505 -0.001207283 18 1 0.000686793 -0.000565534 0.000454139 19 1 -0.000592567 0.000531444 0.000813971 20 1 -0.000151909 0.000079994 -0.000069879 21 6 -0.000526291 -0.000511893 -0.000016573 22 1 0.000602707 0.000020490 -0.000536402 23 1 0.000028924 -0.000209835 0.000371472 24 1 -0.000251875 0.000765683 0.000137821 25 6 -0.000556973 0.000385336 0.000440502 26 1 -0.000025389 0.000011593 0.000006111 27 1 -0.000010349 0.000023935 0.000020376 28 6 -0.000343829 0.000042558 0.000187259 29 1 -0.000009373 -0.000003432 0.000001584 30 1 -0.000010274 0.000002960 0.000005790 31 6 0.000032415 0.000013427 -0.000081253 32 1 0.000006812 0.000009366 -0.000002824 33 6 -0.000040713 0.000111107 0.000022287 34 6 0.000177826 0.000324306 -0.000033749 35 1 -0.000012197 0.000011815 0.000016287 36 1 0.000015653 0.000021707 0.000002190 37 1 0.000000896 0.000007189 -0.000004976 38 6 -0.000101737 -0.000141774 -0.000036571 39 1 -0.000004393 -0.000000019 -0.000001415 40 1 -0.000006143 -0.000000930 -0.000002370 41 6 -0.000051260 -0.000303897 -0.000136479 42 1 -0.000002954 -0.000008891 -0.000002651 43 1 -0.000003516 0.000000695 -0.000008477 44 6 -0.000082622 -0.000277495 0.000045414 45 6 -0.000028770 -0.000387682 0.000157457 46 1 -0.000002747 -0.000005965 -0.000002572 47 6 -0.000115107 -0.000057678 0.000060797 48 1 0.000001170 -0.000004436 -0.000003099 49 1 -0.000002231 0.000010631 -0.000006453 50 1 -0.000012729 -0.000000968 0.000004360 51 6 0.000081287 -0.000226416 0.000347930 52 1 0.000004776 0.000007485 0.000013020 53 1 -0.000010116 0.000001953 0.000006042 54 17 0.001179291 -0.001128237 0.000134564 55 7 0.001351775 0.002655330 -0.000748783 56 1 0.000416601 -0.000939280 -0.000536930 57 1 0.000425678 0.000354696 0.000125742 58 1 0.000338113 -0.000429555 0.000632530 59 1 -0.001083584 0.000638917 -0.000224159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655330 RMS 0.000408672 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 = 0.17971 NET REACTION COORDINATE UP TO THIS POINT = 7.96277 # 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 -0.543755 -2.321132 -0.909642 2 6 0 -2.798019 0.222844 0.441413 3 6 0 -3.202107 -0.996012 0.829568 4 6 0 -2.465363 -1.709183 1.936209 5 6 0 -1.511618 -2.814596 1.411118 6 6 0 -0.524360 -2.232887 0.441566 7 1 0 -1.988151 0.680402 1.008385 8 1 0 -1.878017 -0.986431 2.511898 9 1 0 -3.168930 -2.175259 2.636004 10 1 0 -0.999977 -3.251790 2.278400 11 1 0 -2.093213 -3.618707 0.953366 12 1 0 0.148869 -1.483342 0.866550 13 6 0 0.357827 -1.466307 -1.752558 14 1 0 0.961999 -2.063439 -2.444155 15 1 0 -0.254818 -0.809503 -2.379898 16 1 0 1.023459 -0.842625 -1.156542 17 6 0 -1.493963 -3.182303 -1.687759 18 1 0 -2.256169 -2.545878 -2.147611 19 1 0 -0.983239 -3.691425 -2.508736 20 1 0 -2.011159 -3.927301 -1.082649 21 6 0 -4.364915 -1.732723 0.227683 22 1 0 -5.196330 -1.766402 0.940064 23 1 0 -4.738489 -1.262732 -0.682669 24 1 0 -4.118228 -2.773022 -0.005470 25 6 0 -3.328570 1.061717 -0.685515 26 1 0 -3.663600 0.427850 -1.513518 27 1 0 -4.218064 1.616429 -0.360583 28 6 0 -2.279905 2.060026 -1.217663 29 1 0 -1.368301 1.513254 -1.476758 30 1 0 -2.659451 2.487817 -2.153082 31 6 0 -0.864697 3.309056 0.468754 32 1 0 -0.775427 4.190055 1.104622 33 6 0 -1.980142 3.197834 -0.270710 34 6 0 -3.046004 4.257334 -0.198545 35 1 0 -4.011205 3.837927 0.104934 36 1 0 -2.788045 5.044456 0.512298 37 1 0 -3.200292 4.720687 -1.179490 38 6 0 0.293459 2.361309 0.556263 39 1 0 0.371672 2.001488 1.591589 40 1 0 0.132160 1.475850 -0.064328 41 6 0 1.636823 3.007709 0.155596 42 1 0 1.600887 3.272115 -0.904848 43 1 0 1.765989 3.942079 0.713914 44 6 0 2.798254 2.087420 0.433004 45 6 0 3.298493 1.322801 -0.557538 46 1 0 2.866976 1.416592 -1.551462 47 6 0 3.305329 2.102095 1.844593 48 1 0 3.825568 3.046186 2.040438 49 1 0 2.471896 2.058279 2.552071 50 1 0 3.989275 1.287065 2.082382 51 6 0 4.431301 0.389784 -0.442269 52 1 0 5.130436 0.458464 -1.273497 53 1 0 4.967135 0.430893 0.501383 54 17 0 3.888332 -1.406561 -0.578606 55 7 0 1.925946 -3.925043 0.468976 56 1 0 2.102977 -4.654277 -0.221655 57 1 0 2.660818 -3.205841 0.402472 58 1 0 1.927316 -4.334536 1.402174 59 1 0 0.987972 -3.441422 0.276511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2292413 0.1808507 0.1171364 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2058.1600187599 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.90D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000003 0.000223 -0.000024 Rot= 1.000000 0.000005 -0.000005 -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) = -1298.97232115 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 0.13171568D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088220 -0.000377320 0.000626635 2 6 -0.000510326 0.000305368 0.000344038 3 6 -0.000300326 0.000173340 0.000095929 4 6 -0.000222829 0.000125181 0.000058098 5 6 -0.000185149 0.000109050 -0.000135489 6 6 -0.000418873 0.000202505 -0.000976919 7 1 -0.000031016 0.000019065 0.000027939 8 1 -0.000012339 0.000012432 0.000004218 9 1 -0.000002389 0.000010518 -0.000011171 10 1 -0.000042925 0.000009474 0.000009621 11 1 -0.000019730 0.000010638 0.000009294 12 1 0.000018758 0.000040669 0.000010591 13 6 -0.000270870 -0.000532996 -0.000288348 14 1 0.000177118 -0.000246609 -0.000153626 15 1 -0.000049248 -0.000020456 -0.000080687 16 1 0.000293059 0.000223376 0.000217982 17 6 -0.000284762 -0.000795834 0.001183777 18 1 -0.000524235 0.000419131 -0.000445011 19 1 0.000620160 -0.000692449 -0.000742891 20 1 0.000419883 0.000171863 -0.000226573 21 6 0.000022738 0.000611597 -0.000006608 22 1 -0.000449564 -0.000064459 0.000405474 23 1 -0.000016990 0.000102097 -0.000177524 24 1 0.000219372 -0.000560991 -0.000164761 25 6 -0.000541357 0.000380095 0.000424882 26 1 -0.000029253 0.000015939 0.000025105 27 1 0.000013293 0.000005718 0.000016198 28 6 -0.000351343 0.000052168 0.000202391 29 1 -0.000025770 0.000002728 0.000009884 30 1 -0.000010788 -0.000002545 0.000005502 31 6 0.000028866 0.000025150 -0.000073957 32 1 0.000004624 -0.000007793 -0.000013725 33 6 -0.000051090 0.000111965 0.000020927 34 6 0.000153995 0.000338326 -0.000002406 35 1 0.000020265 0.000025026 -0.000000833 36 1 0.000010166 -0.000002370 -0.000020244 37 1 0.000001902 0.000000716 0.000001509 38 6 -0.000105981 -0.000137488 -0.000051512 39 1 -0.000001640 -0.000002008 0.000001155 40 1 -0.000007465 -0.000001664 0.000002072 41 6 -0.000054171 -0.000287209 -0.000123676 42 1 -0.000000639 -0.000015963 -0.000004696 43 1 0.000001135 -0.000008668 -0.000010568 44 6 -0.000084134 -0.000271437 0.000042911 45 6 -0.000027075 -0.000376623 0.000153517 46 1 0.000003333 -0.000016905 0.000006301 47 6 -0.000129798 -0.000066241 0.000058569 48 1 0.000002198 -0.000005222 -0.000004475 49 1 -0.000001051 0.000009199 -0.000000623 50 1 -0.000009864 -0.000000449 0.000009251 51 6 0.000059512 -0.000224360 0.000326596 52 1 0.000012221 -0.000000534 0.000014654 53 1 -0.000003739 -0.000010370 0.000011061 54 17 0.001253867 -0.001001638 0.000072492 55 7 0.000539117 0.001894289 -0.000893167 56 1 -0.000128822 0.000529991 0.000215222 57 1 -0.000182291 0.000070173 -0.000063904 58 1 -0.000053337 0.000203142 -0.000117717 59 1 0.001177378 -0.000480327 0.000177316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894289 RMS 0.000333529 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 = 0.17868 NET REACTION COORDINATE UP TO THIS POINT = 8.14146 # 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 -0.544754 -2.322595 -0.909862 2 6 0 -2.802024 0.225247 0.444135 3 6 0 -3.204791 -0.994572 0.830705 4 6 0 -2.467193 -1.708271 1.936481 5 6 0 -1.513403 -2.813104 1.409917 6 6 0 -0.527898 -2.230493 0.438935 7 1 0 -1.993337 0.683416 1.012356 8 1 0 -1.879973 -0.985550 2.512380 9 1 0 -3.170339 -2.175004 2.636242 10 1 0 -1.000955 -3.250158 2.276780 11 1 0 -2.095453 -3.617210 0.952864 12 1 0 0.145356 -1.480282 0.863747 13 6 0 0.358267 -1.470273 -1.754582 14 1 0 0.964838 -2.071585 -2.441768 15 1 0 -0.252905 -0.816489 -2.387016 16 1 0 1.024123 -0.843714 -1.159221 17 6 0 -1.492443 -3.188023 -1.687925 18 1 0 -2.253589 -2.556008 -2.160480 19 1 0 -0.972945 -3.707058 -2.502667 20 1 0 -2.007372 -3.930551 -1.081248 21 6 0 -4.366510 -1.731957 0.227772 22 1 0 -5.198235 -1.770416 0.940929 23 1 0 -4.741158 -1.260923 -0.681582 24 1 0 -4.116262 -2.771676 -0.009039 25 6 0 -3.332621 1.064514 -0.682329 26 1 0 -3.670127 0.430963 -1.509482 27 1 0 -4.220438 1.621205 -0.356265 28 6 0 -2.282572 2.060438 -1.216162 29 1 0 -1.372130 1.511764 -1.475110 30 1 0 -2.661938 2.487901 -2.151794 31 6 0 -0.864473 3.309109 0.468184 32 1 0 -0.773708 4.190565 1.103171 33 6 0 -1.980487 3.198678 -0.270538 34 6 0 -3.044761 4.259787 -0.198683 35 1 0 -4.010252 3.842198 0.106162 36 1 0 -2.784997 5.047409 0.510890 37 1 0 -3.199261 4.722129 -1.180052 38 6 0 0.292661 2.360133 0.555924 39 1 0 0.370778 2.000752 1.591422 40 1 0 0.130332 1.474544 -0.064212 41 6 0 1.636442 3.005366 0.154698 42 1 0 1.600820 3.268472 -0.906074 43 1 0 1.765941 3.940328 0.711915 44 6 0 2.797570 2.085180 0.433455 45 6 0 3.298335 1.319756 -0.556254 46 1 0 2.867352 1.412521 -1.550477 47 6 0 3.304355 2.101438 1.845121 48 1 0 3.825652 3.045244 2.039517 49 1 0 2.470737 2.059762 2.552488 50 1 0 3.987361 1.286053 2.084428 51 6 0 4.431927 0.388162 -0.439674 52 1 0 5.132254 0.457548 -1.269836 53 1 0 4.966226 0.428880 0.504862 54 17 0 3.891729 -1.409344 -0.578464 55 7 0 1.934597 -3.913729 0.464857 56 1 0 2.115970 -4.640108 -0.226754 57 1 0 2.662822 -3.186546 0.397108 58 1 0 1.939186 -4.321826 1.398806 59 1 0 0.999050 -3.438626 0.273414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2293692 0.1806658 0.1170833 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2057.9709738037 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.90D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000133 0.000091 -0.000083 Rot= 1.000000 0.000009 0.000005 -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) = -1298.97247299 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 0.13135150D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164406 -0.000419301 -0.001673462 2 6 -0.000536565 0.000271295 0.000404974 3 6 -0.000322198 0.000275879 0.000167458 4 6 -0.000243705 0.000112731 0.000042025 5 6 -0.000314314 0.000312096 -0.000143889 6 6 -0.000253900 0.000393400 0.001155780 7 1 -0.000006536 -0.000003143 -0.000007403 8 1 0.000002849 -0.000006694 -0.000004838 9 1 0.000001753 -0.000003359 0.000005370 10 1 0.000031924 0.000000893 -0.000032208 11 1 -0.000002115 -0.000010498 -0.000006591 12 1 -0.000154858 -0.000092501 -0.000062629 13 6 0.000386442 -0.000400808 -0.000157878 14 1 -0.000114301 0.000101105 0.000068711 15 1 0.000143575 -0.000118430 0.000064829 16 1 -0.000361913 -0.000212961 -0.000265977 17 6 0.001325355 -0.000848769 -0.001656878 18 1 0.000511163 -0.000461860 0.000334783 19 1 -0.000654859 0.000781967 0.000916269 20 1 -0.000621479 -0.000392668 0.000465758 21 6 -0.000086066 -0.000141164 0.000075182 22 1 0.000020171 -0.000020303 0.000013838 23 1 -0.000075893 0.000144182 -0.000123408 24 1 -0.000010165 0.000025262 0.000010287 25 6 -0.000555371 0.000384418 0.000450484 26 1 -0.000018532 0.000013624 0.000007219 27 1 -0.000001609 0.000018569 0.000012967 28 6 -0.000366388 0.000062900 0.000189002 29 1 0.000001945 -0.000009721 -0.000003066 30 1 -0.000007714 0.000005556 -0.000001553 31 6 0.000027935 0.000020323 -0.000081105 32 1 0.000004272 0.000005574 -0.000003617 33 6 -0.000045836 0.000122050 0.000024533 34 6 0.000176691 0.000341663 -0.000020320 35 1 -0.000008388 0.000009616 0.000009827 36 1 0.000013393 0.000015438 -0.000000619 37 1 0.000001437 0.000004609 -0.000008756 38 6 -0.000108882 -0.000142743 -0.000042224 39 1 -0.000005563 -0.000001713 -0.000003593 40 1 -0.000005014 -0.000002558 0.000000921 41 6 -0.000055495 -0.000301574 -0.000134962 42 1 -0.000001586 -0.000009862 -0.000002800 43 1 -0.000002672 0.000001099 -0.000007003 44 6 -0.000089761 -0.000268960 0.000052235 45 6 -0.000008438 -0.000373857 0.000151030 46 1 -0.000001442 -0.000007547 0.000000100 47 6 -0.000131842 -0.000067219 0.000063099 48 1 0.000000746 -0.000002765 -0.000002517 49 1 -0.000004706 0.000009349 -0.000003804 50 1 -0.000010797 -0.000001498 0.000006408 51 6 0.000071051 -0.000164693 0.000354302 52 1 0.000007323 -0.000004324 0.000007282 53 1 -0.000009382 -0.000001609 0.000007982 54 17 0.001299496 -0.001052233 0.000015459 55 7 0.002663674 0.001975271 -0.000177442 56 1 0.000075551 0.000046532 0.000054050 57 1 -0.000164805 -0.000384102 0.000004738 58 1 0.000005482 0.000096169 -0.000335640 59 1 -0.001244736 0.000377867 -0.000172713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663674 RMS 0.000426737 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 = 0.17998 NET REACTION COORDINATE UP TO THIS POINT = 8.32144 # 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 -0.544234 -2.326551 -0.912895 2 6 0 -2.805949 0.227669 0.447021 3 6 0 -3.207509 -0.992840 0.832179 4 6 0 -2.469147 -1.707318 1.937006 5 6 0 -1.515748 -2.811534 1.409222 6 6 0 -0.530588 -2.228861 0.438509 7 1 0 -1.997424 0.685826 1.015439 8 1 0 -1.881472 -0.984962 2.512896 9 1 0 -3.171672 -2.174492 2.637066 10 1 0 -1.002009 -3.248875 2.275196 11 1 0 -2.097473 -3.616021 0.952379 12 1 0 0.138400 -1.474750 0.861442 13 6 0 0.359047 -1.474570 -1.756928 14 1 0 0.969648 -2.075401 -2.440165 15 1 0 -0.251184 -0.825228 -2.393929 16 1 0 1.018639 -0.843553 -1.161839 17 6 0 -1.488800 -3.195061 -1.689482 18 1 0 -2.248358 -2.562936 -2.160404 19 1 0 -0.972896 -3.710627 -2.502762 20 1 0 -2.010229 -3.934970 -1.080356 21 6 0 -4.367632 -1.731728 0.227721 22 1 0 -5.197513 -1.781081 0.944907 23 1 0 -4.747767 -1.253605 -0.677205 24 1 0 -4.111814 -2.769570 -0.018826 25 6 0 -3.336533 1.067364 -0.679154 26 1 0 -3.675692 0.434079 -1.505791 27 1 0 -4.222988 1.625790 -0.352506 28 6 0 -2.285174 2.061091 -1.214653 29 1 0 -1.375734 1.510670 -1.473695 30 1 0 -2.664385 2.488308 -2.150481 31 6 0 -0.864188 3.309292 0.467720 32 1 0 -0.771997 4.191130 1.101991 33 6 0 -1.980753 3.199738 -0.270277 34 6 0 -3.043518 4.262370 -0.198670 35 1 0 -4.009345 3.846301 0.107248 36 1 0 -2.782247 5.050323 0.509971 37 1 0 -3.198134 4.723910 -1.180401 38 6 0 0.291920 2.359080 0.555600 39 1 0 0.369912 1.999997 1.591204 40 1 0 0.128590 1.473446 -0.064228 41 6 0 1.636097 3.003147 0.153835 42 1 0 1.600737 3.265243 -0.907191 43 1 0 1.765850 3.938663 0.710101 44 6 0 2.796934 2.083023 0.433818 45 6 0 3.298177 1.316878 -0.555125 46 1 0 2.867738 1.408996 -1.549650 47 6 0 3.303412 2.100744 1.845575 48 1 0 3.825574 3.044332 2.038737 49 1 0 2.469586 2.060907 2.552789 50 1 0 3.985587 1.285058 2.086222 51 6 0 4.432499 0.386509 -0.437384 52 1 0 5.133909 0.456906 -1.266566 53 1 0 4.965368 0.427128 0.507949 54 17 0 3.895059 -1.412049 -0.578529 55 7 0 1.941488 -3.900641 0.461858 56 1 0 2.125549 -4.625254 -0.230639 57 1 0 2.667650 -3.173607 0.395208 58 1 0 1.947995 -4.312148 1.393458 59 1 0 0.997904 -3.429982 0.271290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2294636 0.1804889 0.1170352 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2057.7563170958 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.90D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000044 0.000182 -0.000039 Rot= 1.000000 -0.000001 -0.000002 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97261793 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12936613D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114613 -0.000138558 0.001741286 2 6 -0.000494795 0.000395864 0.000297225 3 6 -0.000393468 -0.000034335 0.000229723 4 6 -0.000235123 0.000168816 0.000068805 5 6 -0.000242685 0.000128842 -0.000067187 6 6 -0.000517308 -0.000143985 -0.002035497 7 1 -0.000022420 0.000024672 0.000036486 8 1 -0.000007190 0.000007971 0.000008626 9 1 -0.000013152 -0.000001118 0.000000463 10 1 -0.000035839 0.000007952 0.000026179 11 1 0.000000886 0.000025031 -0.000006240 12 1 0.000146820 0.000124726 0.000028078 13 6 -0.000140261 -0.000721137 -0.000472859 14 1 0.000146310 -0.000114170 -0.000045320 15 1 -0.000149980 0.000074698 -0.000126762 16 1 0.000319990 0.000206354 0.000224499 17 6 -0.000818414 -0.000831767 0.001492522 18 1 -0.000385515 0.000293694 -0.000321906 19 1 0.000717328 -0.000892748 -0.000837460 20 1 0.000721012 0.000469085 -0.000597359 21 6 -0.000717345 -0.000535549 -0.000098568 22 1 0.000808053 0.000050892 -0.000750725 23 1 0.000111356 -0.000414234 0.000607677 24 1 -0.000325423 0.001034229 0.000183400 25 6 -0.000495786 0.000361257 0.000398221 26 1 -0.000036498 0.000011703 0.000017502 27 1 -0.000012525 0.000025926 0.000029257 28 6 -0.000329681 0.000070287 0.000190087 29 1 -0.000030391 0.000001733 0.000011732 30 1 -0.000014260 -0.000002136 0.000011442 31 6 0.000021696 0.000021103 -0.000068697 32 1 0.000008394 0.000000816 -0.000009900 33 6 -0.000053077 0.000121591 0.000022866 34 6 0.000156267 0.000327620 -0.000022009 35 1 -0.000000743 0.000020240 0.000008466 36 1 0.000016161 0.000017551 -0.000002267 37 1 0.000004547 0.000009171 -0.000003744 38 6 -0.000110473 -0.000132650 -0.000053405 39 1 -0.000002304 -0.000001840 0.000001389 40 1 -0.000008228 -0.000001742 -0.000001017 41 6 -0.000061288 -0.000283591 -0.000116961 42 1 -0.000001647 -0.000015921 -0.000005069 43 1 -0.000000379 -0.000008304 -0.000011508 44 6 -0.000083924 -0.000271080 0.000040423 45 6 -0.000027963 -0.000352251 0.000158089 46 1 0.000001939 -0.000016100 0.000004306 47 6 -0.000141470 -0.000069231 0.000067614 48 1 -0.000000086 -0.000005950 -0.000003468 49 1 -0.000003463 0.000007427 -0.000001139 50 1 -0.000011192 -0.000001549 0.000007541 51 6 0.000104966 -0.000235602 0.000303529 52 1 0.000009132 0.000010430 0.000021770 53 1 -0.000006463 -0.000007805 0.000009945 54 17 0.001373561 -0.000855331 -0.000044558 55 7 -0.000448779 0.001495824 -0.000902083 56 1 0.000034927 -0.000046845 -0.000136071 57 1 0.000386300 0.000852419 -0.000047184 58 1 0.000033953 -0.000038317 0.000341479 59 1 0.001141324 -0.000194070 0.000198335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035497 RMS 0.000411331 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 = 0.17841 NET REACTION COORDINATE UP TO THIS POINT = 8.49985 # 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 -0.545299 -2.327801 -0.912396 2 6 0 -2.809872 0.229929 0.449690 3 6 0 -3.209537 -0.992120 0.832832 4 6 0 -2.470779 -1.706419 1.937239 5 6 0 -1.517554 -2.810295 1.408106 6 6 0 -0.533508 -2.227928 0.435328 7 1 0 -2.003670 0.689525 1.020456 8 1 0 -1.883370 -0.984026 2.513382 9 1 0 -3.172999 -2.174296 2.637251 10 1 0 -1.003169 -3.247624 2.273637 11 1 0 -2.100042 -3.614425 0.951772 12 1 0 0.134529 -1.471859 0.857783 13 6 0 0.359483 -1.478800 -1.759208 14 1 0 0.973822 -2.083389 -2.436885 15 1 0 -0.249986 -0.833886 -2.402396 16 1 0 1.017850 -0.843443 -1.165141 17 6 0 -1.487521 -3.200531 -1.689300 18 1 0 -2.246627 -2.573599 -2.170778 19 1 0 -0.962923 -3.725241 -2.497126 20 1 0 -2.004644 -3.939390 -1.080688 21 6 0 -4.368872 -1.731211 0.227511 22 1 0 -5.196604 -1.775752 0.941151 23 1 0 -4.748893 -1.256542 -0.676694 24 1 0 -4.117220 -2.766425 -0.015145 25 6 0 -3.340620 1.070209 -0.675802 26 1 0 -3.683746 0.437621 -1.501291 27 1 0 -4.224858 1.631390 -0.347036 28 6 0 -2.287830 2.061488 -1.213191 29 1 0 -1.379728 1.509027 -1.472216 30 1 0 -2.667247 2.488499 -2.148992 31 6 0 -0.863919 3.309357 0.467145 32 1 0 -0.769930 4.191859 1.100263 33 6 0 -1.981069 3.200572 -0.270097 34 6 0 -3.042079 4.265045 -0.198833 35 1 0 -4.008419 3.851497 0.108963 36 1 0 -2.778336 5.053768 0.508229 37 1 0 -3.196815 4.725585 -1.181041 38 6 0 0.291106 2.357865 0.555254 39 1 0 0.368899 1.999125 1.591004 40 1 0 0.126556 1.472115 -0.064133 41 6 0 1.635700 3.000713 0.152881 42 1 0 1.600612 3.261058 -0.908595 43 1 0 1.765759 3.936973 0.707736 44 6 0 2.796314 2.080814 0.434271 45 6 0 3.298183 1.313957 -0.553835 46 1 0 2.868196 1.404647 -1.548659 47 6 0 3.302311 2.100031 1.846187 48 1 0 3.825812 3.043141 2.037944 49 1 0 2.468077 2.062707 2.553079 50 1 0 3.983097 1.283691 2.088636 51 6 0 4.433319 0.384959 -0.434653 52 1 0 5.136462 0.456367 -1.262257 53 1 0 4.964096 0.425001 0.511922 54 17 0 3.898523 -1.414355 -0.578626 55 7 0 1.948860 -3.889460 0.458134 56 1 0 2.139933 -4.609453 -0.237347 57 1 0 2.667007 -3.150088 0.391437 58 1 0 1.960257 -4.301214 1.389991 59 1 0 1.006302 -3.425885 0.270376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2295858 0.1803156 0.1169838 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2057.6319162453 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.90D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000084 0.000155 -0.000052 Rot= 1.000000 0.000014 0.000004 -0.000019 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97275078 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 0.12969932D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173631 -0.000604970 -0.002285169 2 6 -0.000553161 0.000172283 0.000466119 3 6 -0.000184076 0.000494948 -0.000027371 4 6 -0.000214460 0.000048005 0.000023768 5 6 -0.000271885 0.000255575 -0.000203367 6 6 -0.000417283 0.000627207 0.001688456 7 1 -0.000014478 -0.000034554 -0.000038337 8 1 0.000010675 -0.000005884 -0.000016197 9 1 0.000022835 0.000002119 -0.000014678 10 1 0.000047075 -0.000026521 -0.000017055 11 1 -0.000000092 -0.000030990 0.000009282 12 1 -0.000015655 -0.000131400 -0.000004326 13 6 0.000184220 -0.000445178 -0.000245921 14 1 -0.000172310 0.000119971 0.000158790 15 1 0.000159876 -0.000126961 0.000120603 16 1 -0.000231400 -0.000141958 -0.000193179 17 6 0.001638111 -0.000915083 -0.001665236 18 1 0.000330753 -0.000272972 0.000204838 19 1 -0.000633470 0.000822528 0.000878120 20 1 -0.000713896 -0.000526357 0.000680408 21 6 0.000514364 0.001281534 -0.000012184 22 1 -0.001223036 -0.000143761 0.001120389 23 1 -0.000082560 0.000416312 -0.000661188 24 1 0.000547686 -0.001552076 -0.000384414 25 6 -0.000666428 0.000465428 0.000529230 26 1 0.000024129 0.000017380 0.000009799 27 1 0.000082310 -0.000055838 -0.000025863 28 6 -0.000421575 0.000049705 0.000209860 29 1 0.000023652 0.000004738 -0.000017294 30 1 0.000010572 0.000003399 -0.000019366 31 6 0.000032819 0.000037225 -0.000084346 32 1 -0.000012730 -0.000013308 -0.000007210 33 6 -0.000056682 0.000131819 0.000031978 34 6 0.000201998 0.000433810 0.000010507 35 1 0.000031335 0.000003433 -0.000010064 36 1 -0.000013997 -0.000046479 -0.000035762 37 1 -0.000011353 -0.000018017 0.000001743 38 6 -0.000127418 -0.000160858 -0.000045171 39 1 0.000002182 0.000005344 -0.000000693 40 1 0.000008331 0.000011257 0.000004334 41 6 -0.000070829 -0.000335731 -0.000172993 42 1 -0.000002175 0.000010954 0.000011287 43 1 -0.000001845 0.000013797 0.000000230 44 6 -0.000098787 -0.000276908 0.000053590 45 6 0.000014407 -0.000378973 0.000147705 46 1 0.000000050 0.000021010 -0.000001048 47 6 -0.000173402 -0.000076990 0.000079923 48 1 0.000009498 0.000001791 0.000004096 49 1 0.000009832 0.000010507 -0.000013594 50 1 -0.000008419 0.000008459 -0.000003696 51 6 0.000092378 -0.000134781 0.000427578 52 1 -0.000002224 -0.000000692 -0.000008826 53 1 -0.000009102 0.000012364 -0.000019672 54 17 0.001415912 -0.000960200 -0.000121843 55 7 0.002360019 0.003004998 -0.000425444 56 1 -0.000003163 -0.000050883 0.000054796 57 1 -0.000541825 -0.000939665 0.000130685 58 1 0.000097682 -0.000062439 -0.000089613 59 1 -0.000749352 -0.000017472 -0.000186996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004998 RMS 0.000532075 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 = 0.17786 NET REACTION COORDINATE UP TO THIS POINT = 8.67771 # 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 -0.544902 -2.331533 -0.915311 2 6 0 -2.813729 0.232438 0.452629 3 6 0 -3.212490 -0.989966 0.834436 4 6 0 -2.472666 -1.705592 1.937641 5 6 0 -1.519671 -2.808718 1.407273 6 6 0 -0.536877 -2.225362 0.434779 7 1 0 -2.007135 0.691449 1.023065 8 1 0 -1.884728 -0.983586 2.513731 9 1 0 -3.174251 -2.173921 2.637871 10 1 0 -1.003832 -3.246346 2.271918 11 1 0 -2.101717 -3.613348 0.951210 12 1 0 0.130995 -1.468643 0.855903 13 6 0 0.359878 -1.482767 -1.761444 14 1 0 0.977246 -2.087531 -2.435301 15 1 0 -0.248619 -0.841386 -2.408218 16 1 0 1.014223 -0.843975 -1.167755 17 6 0 -1.483394 -3.208221 -1.690802 18 1 0 -2.241173 -2.582942 -2.175286 19 1 0 -0.958947 -3.732557 -2.495088 20 1 0 -2.005613 -3.943879 -1.078411 21 6 0 -4.370320 -1.730419 0.227649 22 1 0 -5.199015 -1.788252 0.945462 23 1 0 -4.753684 -1.250335 -0.673909 24 1 0 -4.109569 -2.765488 -0.025726 25 6 0 -3.344636 1.073206 -0.672388 26 1 0 -3.689025 0.440817 -1.497392 27 1 0 -4.227499 1.635624 -0.343092 28 6 0 -2.290627 2.062205 -1.211576 29 1 0 -1.383484 1.508065 -1.470726 30 1 0 -2.669727 2.488856 -2.147718 31 6 0 -0.863682 3.309508 0.466682 32 1 0 -0.768386 4.192268 1.099182 33 6 0 -1.981377 3.201713 -0.269838 34 6 0 -3.040790 4.267732 -0.198835 35 1 0 -4.007289 3.855465 0.109957 36 1 0 -2.775718 5.056632 0.507289 37 1 0 -3.195839 4.727267 -1.181450 38 6 0 0.290286 2.356749 0.554931 39 1 0 0.368076 1.998419 1.590818 40 1 0 0.124835 1.470961 -0.064121 41 6 0 1.635257 2.998433 0.151972 42 1 0 1.600448 3.257944 -0.909689 43 1 0 1.765580 3.935246 0.705921 44 6 0 2.795566 2.078619 0.434677 45 6 0 3.298126 1.311165 -0.552647 46 1 0 2.868944 1.401568 -1.547837 47 6 0 3.301173 2.099290 1.846714 48 1 0 3.825827 3.042044 2.037218 49 1 0 2.466770 2.064033 2.553449 50 1 0 3.980991 1.282549 2.090476 51 6 0 4.434099 0.383577 -0.432234 52 1 0 5.138258 0.456228 -1.258886 53 1 0 4.963448 0.423517 0.515080 54 17 0 3.902361 -1.416886 -0.579067 55 7 0 1.954647 -3.877359 0.455295 56 1 0 2.149758 -4.598659 -0.238416 57 1 0 2.670481 -3.138245 0.389177 58 1 0 1.969139 -4.289912 1.387121 59 1 0 1.007772 -3.420565 0.265856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2296623 0.1801316 0.1169277 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2057.3490095606 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000030 0.000080 -0.000033 Rot= 1.000000 0.000004 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) = -1298.97290861 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12787467D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057686 -0.000111380 0.001127272 2 6 -0.000494164 0.000413497 0.000301098 3 6 -0.000425878 -0.000035811 0.000279771 4 6 -0.000271808 0.000182123 0.000065779 5 6 -0.000280471 0.000178452 -0.000064551 6 6 -0.000181912 -0.000059641 -0.001497959 7 1 0.000026262 0.000028954 0.000028430 8 1 -0.000005133 0.000001816 0.000011026 9 1 -0.000014133 0.000001116 0.000009612 10 1 -0.000029497 0.000024463 -0.000000724 11 1 0.000000291 0.000019995 -0.000007982 12 1 -0.000121707 0.000021501 -0.000029260 13 6 0.000081738 -0.000594984 -0.000323084 14 1 0.000097232 -0.000050307 -0.000083903 15 1 -0.000072892 0.000057459 -0.000071899 16 1 0.000062977 0.000049595 0.000056234 17 6 -0.000212623 -0.000926487 0.000489454 18 1 0.000005018 0.000002073 -0.000016759 19 1 0.000220995 -0.000338208 -0.000213813 20 1 0.000329271 0.000270561 -0.000374048 21 6 -0.000455731 -0.000969721 0.000095221 22 1 0.000814034 0.000078765 -0.000703036 23 1 -0.000054691 -0.000074955 0.000233987 24 1 -0.000353150 0.001029335 0.000273735 25 6 -0.000467168 0.000358573 0.000412032 26 1 -0.000027963 -0.000001388 -0.000001052 27 1 -0.000050450 0.000053741 0.000027076 28 6 -0.000340353 0.000092167 0.000184895 29 1 -0.000023647 0.000001945 0.000012372 30 1 -0.000012999 -0.000001520 0.000016339 31 6 0.000017430 0.000014842 -0.000076463 32 1 0.000008832 0.000010583 0.000001229 33 6 -0.000051107 0.000126249 0.000016001 34 6 0.000164717 0.000331826 -0.000051579 35 1 -0.000017744 0.000008347 0.000010713 36 1 0.000016425 0.000034190 0.000012216 37 1 0.000004885 0.000007677 0.000005295 38 6 -0.000113395 -0.000127541 -0.000050703 39 1 -0.000003642 -0.000002004 -0.000001000 40 1 -0.000009268 -0.000005966 -0.000001721 41 6 -0.000065710 -0.000283847 -0.000114718 42 1 -0.000001776 -0.000010594 -0.000010553 43 1 -0.000001937 -0.000008264 -0.000006291 44 6 -0.000089336 -0.000262628 0.000042822 45 6 -0.000004890 -0.000330154 0.000165209 46 1 0.000000240 -0.000011126 -0.000003471 47 6 -0.000160354 -0.000070781 0.000073385 48 1 -0.000004535 -0.000007180 -0.000004639 49 1 -0.000003096 0.000005792 -0.000000562 50 1 -0.000008425 -0.000002619 0.000006577 51 6 0.000109179 -0.000198206 0.000306110 52 1 0.000008304 0.000010674 0.000011905 53 1 -0.000001236 -0.000005349 0.000013355 54 17 0.001489693 -0.000781772 -0.000153047 55 7 0.001076497 0.000881306 -0.000328734 56 1 -0.000074061 0.000310054 0.000158865 57 1 0.000175453 0.000416123 -0.000134670 58 1 -0.000173801 0.000178472 -0.000229581 59 1 0.000028893 0.000070167 0.000107789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497959 RMS 0.000311378 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 = 0.17565 NET REACTION COORDINATE UP TO THIS POINT = 8.85335 # 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 -0.545876 -2.333777 -0.915936 2 6 0 -2.818262 0.235258 0.455812 3 6 0 -3.215091 -0.988751 0.835449 4 6 0 -2.474687 -1.704550 1.937886 5 6 0 -1.521943 -2.807341 1.406012 6 6 0 -0.539686 -2.224399 0.431851 7 1 0 -2.012637 0.694827 1.027383 8 1 0 -1.886639 -0.982789 2.514193 9 1 0 -3.175759 -2.173558 2.638266 10 1 0 -1.005136 -3.244710 2.270166 11 1 0 -2.104369 -3.612082 0.950752 12 1 0 0.123482 -1.463610 0.852402 13 6 0 0.360122 -1.487209 -1.763947 14 1 0 0.980966 -2.093882 -2.433323 15 1 0 -0.247447 -0.849290 -2.415653 16 1 0 1.011846 -0.844609 -1.170873 17 6 0 -1.481407 -3.214794 -1.690879 18 1 0 -2.238103 -2.592196 -2.180063 19 1 0 -0.953631 -3.742987 -2.491486 20 1 0 -2.003237 -3.948827 -1.078315 21 6 0 -4.371443 -1.730206 0.227125 22 1 0 -5.198066 -1.786709 0.943261 23 1 0 -4.756310 -1.249479 -0.673028 24 1 0 -4.112578 -2.762793 -0.024967 25 6 0 -3.349124 1.076423 -0.668864 26 1 0 -3.695424 0.444156 -1.493142 27 1 0 -4.230640 1.640843 -0.338986 28 6 0 -2.293725 2.063068 -1.209855 29 1 0 -1.387788 1.506959 -1.468975 30 1 0 -2.672780 2.489368 -2.146152 31 6 0 -0.863497 3.309748 0.466108 32 1 0 -0.766454 4.192938 1.097804 33 6 0 -1.981830 3.203032 -0.269600 34 6 0 -3.039475 4.270832 -0.198958 35 1 0 -4.006445 3.860310 0.110730 36 1 0 -2.772843 5.059981 0.506339 37 1 0 -3.194381 4.729739 -1.181843 38 6 0 0.289262 2.355519 0.554465 39 1 0 0.366927 1.997541 1.590489 40 1 0 0.122633 1.469666 -0.064210 41 6 0 1.634720 2.995853 0.151005 42 1 0 1.600310 3.254249 -0.910948 43 1 0 1.765346 3.933209 0.703957 44 6 0 2.794710 2.076134 0.435189 45 6 0 3.298103 1.308020 -0.551213 46 1 0 2.869714 1.397671 -1.546821 47 6 0 3.299784 2.098436 1.847395 48 1 0 3.825204 3.041017 2.036593 49 1 0 2.465166 2.064980 2.553920 50 1 0 3.978872 1.281516 2.092613 51 6 0 4.435158 0.382003 -0.429578 52 1 0 5.140566 0.456448 -1.255015 53 1 0 4.962876 0.421744 0.518658 54 17 0 3.907044 -1.419394 -0.579603 55 7 0 1.963010 -3.865843 0.452667 56 1 0 2.158778 -4.583815 -0.242764 57 1 0 2.674705 -3.122085 0.385483 58 1 0 1.977743 -4.279002 1.383309 59 1 0 1.013159 -3.414086 0.265574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2297599 0.1799177 0.1168558 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2057.1089999972 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000024 0.000176 -0.000030 Rot= 1.000000 0.000011 0.000004 -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) = -1298.97305156 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12587432D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121029 -0.000520970 -0.001184850 2 6 -0.000493249 0.000159459 0.000375492 3 6 -0.000210206 0.000330329 0.000032451 4 6 -0.000171415 0.000058221 0.000012229 5 6 -0.000222862 0.000216047 -0.000168041 6 6 -0.000661879 0.000230078 0.000791792 7 1 -0.000048006 0.000008541 0.000021242 8 1 -0.000002138 0.000004227 -0.000007919 9 1 0.000010916 0.000001645 -0.000012383 10 1 0.000011592 -0.000010704 -0.000011067 11 1 -0.000004864 -0.000007206 -0.000000353 12 1 0.000178155 0.000048724 -0.000000983 13 6 -0.000017291 -0.000393958 -0.000272854 14 1 -0.000052649 -0.000001016 0.000025561 15 1 0.000078758 -0.000105172 0.000081035 16 1 -0.000049554 -0.000036938 -0.000052264 17 6 0.000584140 -0.000776341 -0.000166476 18 1 -0.000070349 -0.000001348 -0.000090444 19 1 0.000022129 0.000036793 0.000047385 20 1 -0.000132259 -0.000136666 0.000162972 21 6 0.000033630 0.000899649 -0.000157974 22 1 -0.000556819 -0.000086104 0.000506543 23 1 0.000060538 0.000000122 -0.000077534 24 1 0.000269641 -0.000729522 -0.000254802 25 6 -0.000495732 0.000368447 0.000407005 26 1 -0.000041606 0.000008112 0.000008192 27 1 0.000014138 0.000006604 0.000019599 28 6 -0.000342714 0.000080218 0.000194481 29 1 -0.000019950 0.000001164 0.000002203 30 1 -0.000013112 0.000003068 0.000002145 31 6 0.000011363 0.000033337 -0.000064115 32 1 0.000006367 -0.000003818 -0.000015138 33 6 -0.000056497 0.000128385 0.000028292 34 6 0.000154858 0.000330649 -0.000005720 35 1 -0.000010828 0.000016069 0.000007555 36 1 0.000019574 0.000019974 0.000003258 37 1 0.000006452 0.000012816 -0.000019804 38 6 -0.000121090 -0.000131620 -0.000048282 39 1 -0.000006937 -0.000003967 -0.000002797 40 1 -0.000009274 0.000003878 0.000000534 41 6 -0.000065520 -0.000285307 -0.000114163 42 1 -0.000000857 -0.000017287 -0.000004187 43 1 -0.000000440 -0.000000759 -0.000009066 44 6 -0.000088643 -0.000255236 0.000054170 45 6 0.000007698 -0.000326803 0.000141505 46 1 -0.000000397 -0.000017842 0.000005533 47 6 -0.000151981 -0.000084350 0.000066113 48 1 -0.000002730 -0.000001782 -0.000000059 49 1 -0.000014565 0.000004916 0.000001746 50 1 -0.000009435 -0.000003762 0.000009928 51 6 0.000107413 -0.000122201 0.000303812 52 1 0.000014049 -0.000003957 0.000013302 53 1 -0.000008545 -0.000010460 0.000012555 54 17 0.001550255 -0.000735046 -0.000223769 55 7 -0.000015830 0.002111694 -0.000508155 56 1 0.000220948 -0.000405491 -0.000277851 57 1 0.000109775 0.000206199 0.000053780 58 1 0.000217481 -0.000167197 0.000341709 59 1 0.000359326 0.000053467 0.000016933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111694 RMS 0.000307346 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 = 0.18072 NET REACTION COORDINATE UP TO THIS POINT = 9.03407 # 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 -0.545198 -2.337672 -0.918207 2 6 0 -2.822478 0.237841 0.458998 3 6 0 -3.217965 -0.986843 0.836986 4 6 0 -2.476721 -1.703481 1.938439 5 6 0 -1.524369 -2.805425 1.405179 6 6 0 -0.543847 -2.221854 0.430780 7 1 0 -2.017597 0.697730 1.031361 8 1 0 -1.888325 -0.981958 2.514698 9 1 0 -3.177218 -2.172989 2.638983 10 1 0 -1.006119 -3.243099 2.268391 11 1 0 -2.106577 -3.610455 0.950167 12 1 0 0.120817 -1.460702 0.849487 13 6 0 0.360542 -1.491394 -1.766220 14 1 0 0.984391 -2.098123 -2.432682 15 1 0 -0.246927 -0.857273 -2.421065 16 1 0 1.008470 -0.845035 -1.173502 17 6 0 -1.477748 -3.222567 -1.692008 18 1 0 -2.233587 -2.602892 -2.187300 19 1 0 -0.946504 -3.754055 -2.488366 20 1 0 -2.001162 -3.954231 -1.077494 21 6 0 -4.372785 -1.729341 0.227115 22 1 0 -5.199471 -1.794719 0.945336 23 1 0 -4.759726 -1.245953 -0.670764 24 1 0 -4.108064 -2.761033 -0.032423 25 6 0 -3.353405 1.079438 -0.665290 26 1 0 -3.701785 0.447447 -1.488925 27 1 0 -4.233378 1.645622 -0.334519 28 6 0 -2.296824 2.063834 -1.208085 29 1 0 -1.392004 1.506066 -1.467478 30 1 0 -2.675928 2.489860 -2.144495 31 6 0 -0.863358 3.309938 0.465587 32 1 0 -0.764631 4.193557 1.096410 33 6 0 -1.982351 3.204189 -0.269238 34 6 0 -3.038217 4.273766 -0.198940 35 1 0 -4.005744 3.865022 0.111446 36 1 0 -2.770004 5.063065 0.505609 37 1 0 -3.192790 4.732077 -1.182177 38 6 0 0.288219 2.354287 0.554020 39 1 0 0.365710 1.996507 1.590122 40 1 0 0.120415 1.468514 -0.064431 41 6 0 1.634169 2.993277 0.150081 42 1 0 1.600147 3.250526 -0.912160 43 1 0 1.765109 3.931253 0.701959 44 6 0 2.793910 2.073726 0.435686 45 6 0 3.298148 1.305052 -0.549882 46 1 0 2.870362 1.393837 -1.545827 47 6 0 3.298427 2.097581 1.848056 48 1 0 3.824190 3.040161 2.036260 49 1 0 2.463487 2.065440 2.554231 50 1 0 3.977080 1.280710 2.094645 51 6 0 4.436417 0.380892 -0.427057 52 1 0 5.143113 0.457057 -1.251262 53 1 0 4.962395 0.420333 0.522143 54 17 0 3.912329 -1.421711 -0.580477 55 7 0 1.967232 -3.854418 0.449744 56 1 0 2.171771 -4.574071 -0.243732 57 1 0 2.674088 -3.104041 0.382247 58 1 0 1.987818 -4.266846 1.381832 59 1 0 1.016733 -3.409141 0.261793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2298333 0.1797041 0.1167854 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2056.7750613372 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000030 0.000106 -0.000030 Rot= 1.000000 0.000008 0.000007 -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) = -1298.97318604 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12397042D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248021 -0.000147609 0.000938931 2 6 -0.000427988 0.000394782 0.000294415 3 6 -0.000352613 0.000066768 0.000196158 4 6 -0.000266353 0.000161459 0.000083412 5 6 -0.000272630 0.000123811 -0.000050855 6 6 0.000088931 0.000040561 -0.001337608 7 1 -0.000032552 0.000012094 0.000015219 8 1 -0.000010465 0.000004156 0.000008337 9 1 -0.000014341 0.000000558 0.000011413 10 1 -0.000022724 0.000013804 -0.000002793 11 1 -0.000020086 0.000017478 -0.000009098 12 1 -0.000223055 -0.000037951 -0.000029370 13 6 0.000071105 -0.000578900 -0.000346748 14 1 0.000024682 -0.000009839 0.000026338 15 1 -0.000070887 0.000065764 -0.000065767 16 1 0.000111460 0.000037246 0.000026436 17 6 0.000384907 -0.000806251 -0.000315494 18 1 0.000156632 -0.000159786 0.000069378 19 1 -0.000072387 0.000029524 0.000111073 20 1 -0.000037842 -0.000039904 0.000035680 21 6 -0.000225473 -0.000554341 0.000052252 22 1 0.000395818 0.000028847 -0.000366529 23 1 -0.000087525 0.000016531 0.000065176 24 1 -0.000191160 0.000567466 0.000166510 25 6 -0.000471588 0.000324802 0.000365071 26 1 -0.000032889 0.000031675 0.000040283 27 1 -0.000012116 0.000027061 0.000030696 28 6 -0.000333189 0.000099385 0.000170445 29 1 -0.000014104 -0.000019467 0.000006332 30 1 -0.000020139 0.000004647 0.000007001 31 6 0.000009161 0.000030431 -0.000057565 32 1 0.000008796 0.000001045 -0.000011866 33 6 -0.000062555 0.000141928 0.000035821 34 6 0.000136576 0.000328928 -0.000006242 35 1 0.000005212 0.000026508 0.000005587 36 1 0.000015138 0.000014690 -0.000004380 37 1 0.000007490 0.000013235 -0.000007246 38 6 -0.000118759 -0.000122083 -0.000053027 39 1 -0.000006989 -0.000005737 -0.000000174 40 1 -0.000012065 -0.000009691 -0.000000646 41 6 -0.000067975 -0.000265073 -0.000101874 42 1 -0.000001958 -0.000022387 -0.000004621 43 1 -0.000002212 -0.000012565 -0.000014409 44 6 -0.000089067 -0.000248176 0.000049215 45 6 0.000000756 -0.000299720 0.000135993 46 1 0.000005862 -0.000020153 0.000008182 47 6 -0.000155373 -0.000091839 0.000067932 48 1 -0.000001274 0.000003184 -0.000001053 49 1 -0.000018005 0.000003348 0.000009068 50 1 -0.000010912 -0.000007421 0.000011490 51 6 0.000116263 -0.000137675 0.000274559 52 1 0.000013686 0.000004433 0.000024054 53 1 -0.000006543 -0.000006061 0.000016369 54 17 0.001583848 -0.000688190 -0.000254470 55 7 0.002208945 0.001046616 -0.000138859 56 1 -0.000265208 0.000738692 0.000373457 57 1 -0.000330866 -0.000478880 -0.000048414 58 1 -0.000175978 0.000362337 -0.000431026 59 1 -0.000559403 -0.000014094 -0.000072147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208945 RMS 0.000320231 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 = 0.18158 NET REACTION COORDINATE UP TO THIS POINT = 9.21565 # 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 -0.546642 -2.339784 -0.919005 2 6 0 -2.826952 0.240772 0.462095 3 6 0 -3.220673 -0.985332 0.837988 4 6 0 -2.478758 -1.702518 1.938602 5 6 0 -1.526525 -2.804236 1.403804 6 6 0 -0.546313 -2.220798 0.427811 7 1 0 -2.023467 0.701346 1.035919 8 1 0 -1.890361 -0.981278 2.515243 9 1 0 -3.178800 -2.172823 2.639149 10 1 0 -1.007478 -3.241857 2.266525 11 1 0 -2.109342 -3.609198 0.949519 12 1 0 0.112225 -1.454685 0.845994 13 6 0 0.360483 -1.495754 -1.768802 14 1 0 0.986908 -2.105085 -2.430264 15 1 0 -0.245653 -0.864225 -2.428034 16 1 0 1.007458 -0.846584 -1.177055 17 6 0 -1.474892 -3.229917 -1.692440 18 1 0 -2.230060 -2.613655 -2.191950 19 1 0 -0.941496 -3.763392 -2.485204 20 1 0 -1.999921 -3.959253 -1.075766 21 6 0 -4.374024 -1.728902 0.226569 22 1 0 -5.200075 -1.794603 0.943229 23 1 0 -4.761871 -1.245576 -0.670603 24 1 0 -4.109358 -2.758849 -0.032260 25 6 0 -3.358005 1.082855 -0.661612 26 1 0 -3.709139 0.451232 -1.484308 27 1 0 -4.236186 1.651134 -0.329443 28 6 0 -2.300017 2.064813 -1.206378 29 1 0 -1.396444 1.504927 -1.465849 30 1 0 -2.679145 2.490550 -2.142909 31 6 0 -0.863234 3.310207 0.465088 32 1 0 -0.762701 4.194283 1.095008 33 6 0 -1.982878 3.205585 -0.268899 34 6 0 -3.036879 4.277040 -0.198936 35 1 0 -4.004987 3.870236 0.112256 36 1 0 -2.766961 5.066478 0.504841 37 1 0 -3.191100 4.734775 -1.182508 38 6 0 0.287080 2.353021 0.553609 39 1 0 0.364392 1.995558 1.589847 40 1 0 0.118018 1.467189 -0.064460 41 6 0 1.633543 2.990566 0.149113 42 1 0 1.599885 3.246407 -0.913485 43 1 0 1.764828 3.929238 0.699730 44 6 0 2.793020 2.071166 0.436204 45 6 0 3.298153 1.301966 -0.548517 46 1 0 2.871073 1.389862 -1.544834 47 6 0 3.296897 2.096539 1.848800 48 1 0 3.823288 3.039012 2.035912 49 1 0 2.461589 2.066030 2.554658 50 1 0 3.974839 1.279502 2.096881 51 6 0 4.437598 0.379472 -0.424448 52 1 0 5.145928 0.457765 -1.247081 53 1 0 4.961569 0.418666 0.525897 54 17 0 3.917459 -1.424018 -0.581456 55 7 0 1.975245 -3.843021 0.448244 56 1 0 2.175568 -4.559907 -0.246417 57 1 0 2.681560 -3.095535 0.379377 58 1 0 1.994355 -4.255528 1.379147 59 1 0 1.021071 -3.401234 0.261273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2299145 0.1794807 0.1167074 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2056.4829916273 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000070 0.000130 0.000003 Rot= 1.000000 0.000013 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) = -1298.97331611 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 0.11994486D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273642 -0.000487455 -0.001286633 2 6 -0.000463178 0.000183035 0.000362333 3 6 -0.000226844 0.000255790 0.000068378 4 6 -0.000165876 0.000059191 -0.000011403 5 6 -0.000220016 0.000249558 -0.000171184 6 6 -0.000752617 0.000159570 0.000904142 7 1 -0.000030693 0.000002242 0.000006597 8 1 0.000002549 -0.000002389 -0.000009798 9 1 0.000010807 0.000002041 -0.000011480 10 1 0.000012661 -0.000006056 -0.000009679 11 1 0.000008236 -0.000005431 -0.000001397 12 1 0.000194146 0.000025987 -0.000028739 13 6 0.000002792 -0.000216038 -0.000088732 14 1 -0.000014335 -0.000044549 -0.000109752 15 1 0.000105705 -0.000127519 0.000074703 16 1 -0.000171153 -0.000124353 -0.000111379 17 6 0.000066155 -0.000788492 0.000372626 18 1 -0.000056542 0.000049078 -0.000084930 19 1 0.000173646 -0.000182098 -0.000057917 20 1 0.000172304 0.000065072 -0.000183575 21 6 0.000048061 0.000472182 -0.000038933 22 1 -0.000319765 -0.000041960 0.000326804 23 1 -0.000020827 0.000114201 -0.000157189 24 1 0.000168911 -0.000481675 -0.000160999 25 6 -0.000494479 0.000367376 0.000384810 26 1 -0.000025643 0.000039088 0.000033905 27 1 0.000019806 0.000013599 0.000006359 28 6 -0.000334738 0.000066499 0.000178743 29 1 -0.000045113 0.000017804 0.000011532 30 1 -0.000014733 0.000004275 0.000005117 31 6 0.000003602 0.000029552 -0.000059064 32 1 0.000008799 -0.000006285 -0.000013426 33 6 -0.000062154 0.000124962 0.000027904 34 6 0.000131634 0.000331632 -0.000003055 35 1 0.000019276 0.000031705 -0.000000777 36 1 0.000013158 0.000004653 -0.000016039 37 1 0.000005068 0.000012731 0.000001735 38 6 -0.000123207 -0.000123562 -0.000043519 39 1 -0.000005760 -0.000002543 -0.000003437 40 1 -0.000009769 0.000004219 0.000001502 41 6 -0.000072239 -0.000276315 -0.000113738 42 1 -0.000002085 -0.000017811 0.000001619 43 1 -0.000002632 -0.000011934 -0.000013447 44 6 -0.000089145 -0.000252353 0.000046157 45 6 0.000009251 -0.000304211 0.000140649 46 1 0.000004052 -0.000013780 0.000005343 47 6 -0.000169032 -0.000088812 0.000081980 48 1 -0.000005808 -0.000011690 0.000000048 49 1 -0.000000727 0.000003427 -0.000008535 50 1 -0.000016978 0.000001256 0.000007835 51 6 0.000161176 -0.000130374 0.000275406 52 1 0.000003405 0.000009882 0.000029238 53 1 -0.000012084 -0.000010023 0.000002354 54 17 0.001654430 -0.000554554 -0.000327733 55 7 -0.001067724 0.001164929 -0.000167361 56 1 0.000319881 -0.000712799 -0.000472342 57 1 0.000640572 0.001141423 -0.000040644 58 1 0.000163391 -0.000168181 0.000296428 59 1 0.000598778 0.000186284 0.000152590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654430 RMS 0.000300877 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 = 0.18078 NET REACTION COORDINATE UP TO THIS POINT = 9.39643 # 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 -0.545628 -2.343959 -0.921270 2 6 0 -2.831052 0.243318 0.465139 3 6 0 -3.223246 -0.983681 0.839140 4 6 0 -2.480875 -1.701396 1.939012 5 6 0 -1.529368 -2.802330 1.403052 6 6 0 -0.550554 -2.219013 0.426968 7 1 0 -2.028606 0.704340 1.040007 8 1 0 -1.892053 -0.980414 2.515524 9 1 0 -3.180534 -2.171935 2.639687 10 1 0 -1.009042 -3.240338 2.264878 11 1 0 -2.112006 -3.607545 0.949004 12 1 0 0.109523 -1.452568 0.843044 13 6 0 0.360790 -1.499916 -1.771042 14 1 0 0.990006 -2.109420 -2.430402 15 1 0 -0.245358 -0.872557 -2.433683 16 1 0 1.003332 -0.846874 -1.179817 17 6 0 -1.471663 -3.237688 -1.692874 18 1 0 -2.226107 -2.624500 -2.197932 19 1 0 -0.934108 -3.775006 -2.481425 20 1 0 -1.995720 -3.965993 -1.075933 21 6 0 -4.375148 -1.728102 0.226214 22 1 0 -5.200238 -1.800614 0.945244 23 1 0 -4.766113 -1.240676 -0.668356 24 1 0 -4.106657 -2.757023 -0.039117 25 6 0 -3.362360 1.086180 -0.657841 26 1 0 -3.716444 0.455388 -1.479779 27 1 0 -4.238523 1.656651 -0.324142 28 6 0 -2.303259 2.065741 -1.204636 29 1 0 -1.400973 1.504210 -1.464568 30 1 0 -2.682744 2.491329 -2.141091 31 6 0 -0.863113 3.310411 0.464571 32 1 0 -0.760747 4.194928 1.093546 33 6 0 -1.983411 3.206837 -0.268545 34 6 0 -3.035454 4.280250 -0.198950 35 1 0 -4.004222 3.875636 0.112814 36 1 0 -2.763767 5.069702 0.504098 37 1 0 -3.189090 4.737695 -1.182733 38 6 0 0.285969 2.351774 0.553195 39 1 0 0.363088 1.994562 1.589529 40 1 0 0.115580 1.465971 -0.064550 41 6 0 1.632917 2.987878 0.148081 42 1 0 1.599577 3.242225 -0.914870 43 1 0 1.764521 3.927263 0.697370 44 6 0 2.792207 2.068762 0.436678 45 6 0 3.298403 1.299161 -0.547196 46 1 0 2.872096 1.386102 -1.543911 47 6 0 3.295321 2.095558 1.849525 48 1 0 3.822514 3.037736 2.035698 49 1 0 2.459549 2.066798 2.554882 50 1 0 3.972286 1.278190 2.099179 51 6 0 4.439137 0.378578 -0.421808 52 1 0 5.149167 0.459054 -1.242748 53 1 0 4.960912 0.417262 0.529751 54 17 0 3.923031 -1.425775 -0.582685 55 7 0 1.979182 -3.833133 0.445792 56 1 0 2.189721 -4.550169 -0.248537 57 1 0 2.677938 -3.072278 0.375382 58 1 0 2.005778 -4.244917 1.377721 59 1 0 1.023875 -3.397732 0.260360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2299647 0.1792641 0.1166284 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2056.1150972382 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= 0.000005 0.000134 -0.000013 Rot= 1.000000 0.000009 0.000006 -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) = -1298.97343764 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11681067D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400131 -0.000136066 0.001207744 2 6 -0.000447113 0.000344196 0.000283908 3 6 -0.000301247 0.000140522 0.000118459 4 6 -0.000255431 0.000176969 0.000064975 5 6 -0.000232341 -0.000022718 -0.000039197 6 6 0.000167797 0.000095284 -0.001549739 7 1 -0.000004156 0.000008571 0.000016054 8 1 -0.000008611 0.000008155 0.000010790 9 1 -0.000016675 -0.000007015 0.000022844 10 1 -0.000024516 0.000005337 0.000007463 11 1 -0.000023007 0.000016783 -0.000007293 12 1 -0.000165643 -0.000009558 0.000020680 13 6 0.000069316 -0.000722191 -0.000509300 14 1 -0.000035216 0.000118975 0.000125164 15 1 -0.000069167 0.000038899 -0.000011228 16 1 0.000171436 0.000065902 0.000055138 17 6 0.000799314 -0.000784993 -0.000641409 18 1 0.000094714 -0.000129044 0.000022620 19 1 -0.000158392 0.000165187 0.000152054 20 1 -0.000261984 -0.000213525 0.000313833 21 6 -0.000376185 -0.000146311 -0.000188255 22 1 0.000265024 -0.000014394 -0.000273309 23 1 0.000089179 -0.000206825 0.000313692 24 1 -0.000128931 0.000425878 0.000073668 25 6 -0.000497658 0.000373592 0.000417028 26 1 -0.000021170 0.000005597 0.000016196 27 1 0.000007325 0.000007620 0.000018319 28 6 -0.000365876 0.000125249 0.000174034 29 1 0.000012724 -0.000027512 -0.000004690 30 1 -0.000009980 0.000002738 0.000000821 31 6 0.000009139 0.000029771 -0.000058689 32 1 0.000002561 0.000005784 -0.000004065 33 6 -0.000066666 0.000149039 0.000031065 34 6 0.000166247 0.000362443 -0.000008277 35 1 -0.000008509 0.000007468 0.000009783 36 1 0.000013194 0.000011783 0.000002393 37 1 0.000003633 0.000002987 -0.000015836 38 6 -0.000130549 -0.000138187 -0.000047698 39 1 -0.000001950 -0.000001544 0.000000302 40 1 -0.000004569 -0.000004047 0.000000503 41 6 -0.000079130 -0.000288624 -0.000120847 42 1 -0.000001377 -0.000007906 -0.000003701 43 1 -0.000000590 0.000000679 -0.000006723 44 6 -0.000098769 -0.000246430 0.000052841 45 6 0.000031486 -0.000284084 0.000130318 46 1 0.000002715 -0.000004660 -0.000000407 47 6 -0.000191795 -0.000110558 0.000084808 48 1 0.000002292 0.000002931 0.000000786 49 1 -0.000002559 0.000007264 -0.000004403 50 1 -0.000008663 0.000000253 0.000006383 51 6 0.000120559 -0.000077515 0.000323311 52 1 0.000007293 -0.000008521 0.000005672 53 1 -0.000003789 0.000002063 0.000007328 54 17 0.001674774 -0.000613836 -0.000370768 55 7 0.002395433 0.002363826 -0.000367391 56 1 -0.000266902 0.000730253 0.000414465 57 1 -0.001000869 -0.001580957 0.000121013 58 1 -0.000038167 0.000276687 -0.000271544 59 1 -0.000397872 -0.000291661 -0.000121687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395433 RMS 0.000406431 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 = 0.18033 NET REACTION COORDINATE UP TO THIS POINT = 9.57675 # 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 -0.546999 -2.346107 -0.921855 2 6 0 -2.835394 0.246081 0.468267 3 6 0 -3.225892 -0.982178 0.840246 4 6 0 -2.482615 -1.700659 1.939185 5 6 0 -1.530926 -2.801438 1.401690 6 6 0 -0.553136 -2.217072 0.423959 7 1 0 -2.033905 0.707482 1.044235 8 1 0 -1.893858 -0.979906 2.516096 9 1 0 -3.181754 -2.172034 2.639965 10 1 0 -1.009698 -3.239311 2.262998 11 1 0 -2.114160 -3.606450 0.948156 12 1 0 0.102167 -1.446613 0.839635 13 6 0 0.360616 -1.504294 -1.773632 14 1 0 0.992256 -2.114661 -2.428915 15 1 0 -0.245058 -0.879861 -2.439403 16 1 0 1.001887 -0.848309 -1.183643 17 6 0 -1.468002 -3.245540 -1.693492 18 1 0 -2.222015 -2.636367 -2.203813 19 1 0 -0.927700 -3.784713 -2.478032 20 1 0 -1.994344 -3.971318 -1.073621 21 6 0 -4.376410 -1.727632 0.225743 22 1 0 -5.201410 -1.802433 0.943353 23 1 0 -4.767315 -1.240866 -0.667897 24 1 0 -4.106530 -2.754900 -0.040597 25 6 0 -3.366978 1.089579 -0.653979 26 1 0 -3.723725 0.459126 -1.475005 27 1 0 -4.241303 1.662060 -0.318901 28 6 0 -2.306522 2.066674 -1.202884 29 1 0 -1.405479 1.502997 -1.462988 30 1 0 -2.686050 2.491942 -2.139472 31 6 0 -0.862976 3.310574 0.464095 32 1 0 -0.758793 4.195558 1.092166 33 6 0 -1.983911 3.208184 -0.268209 34 6 0 -3.034009 4.283534 -0.198946 35 1 0 -4.003330 3.880886 0.113914 36 1 0 -2.760436 5.073255 0.503159 37 1 0 -3.187472 4.740150 -1.183193 38 6 0 0.284823 2.350386 0.552796 39 1 0 0.361850 1.993544 1.589272 40 1 0 0.113203 1.464543 -0.064570 41 6 0 1.632242 2.985076 0.147057 42 1 0 1.599245 3.238104 -0.916223 43 1 0 1.764164 3.925181 0.695095 44 6 0 2.791306 2.066186 0.437172 45 6 0 3.298640 1.296265 -0.545878 46 1 0 2.873198 1.382493 -1.543028 47 6 0 3.293647 2.094410 1.850296 48 1 0 3.821623 3.036388 2.035431 49 1 0 2.457493 2.067421 2.555251 50 1 0 3.969792 1.276810 2.101449 51 6 0 4.440593 0.377430 -0.419164 52 1 0 5.152233 0.460148 -1.238532 53 1 0 4.960337 0.415894 0.533526 54 17 0 3.928634 -1.427839 -0.583969 55 7 0 1.984111 -3.821252 0.444545 56 1 0 2.192899 -4.538268 -0.248737 57 1 0 2.684926 -3.068988 0.375447 58 1 0 2.008697 -4.232840 1.375985 59 1 0 1.028056 -3.389072 0.257258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2300408 0.1790504 0.1165541 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2055.8366986502 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000063 0.000076 0.000017 Rot= 1.000000 0.000014 0.000009 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97356433 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11258292D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262139 -0.000467987 -0.001234825 2 6 -0.000442786 0.000231471 0.000335346 3 6 -0.000246858 0.000155155 0.000103188 4 6 -0.000184216 0.000033325 0.000003040 5 6 -0.000279530 0.000382779 -0.000173964 6 6 -0.000586008 0.000054609 0.000788423 7 1 -0.000011452 0.000003759 0.000005401 8 1 0.000010790 -0.000008932 -0.000012711 9 1 0.000015184 0.000009364 -0.000024480 10 1 0.000020887 -0.000004046 -0.000012037 11 1 0.000020654 -0.000015800 -0.000002175 12 1 0.000068853 -0.000005955 -0.000047697 13 6 -0.000142608 -0.000272311 -0.000043291 14 1 0.000051736 -0.000173249 -0.000111782 15 1 -0.000018073 0.000055929 -0.000061340 16 1 -0.000011557 -0.000005554 0.000003142 17 6 0.000057255 -0.000844477 0.000300217 18 1 0.000057750 -0.000013736 0.000010595 19 1 0.000094550 -0.000106733 0.000034746 20 1 0.000162528 0.000104838 -0.000220778 21 6 0.000087070 0.000062330 0.000100308 22 1 -0.000112516 -0.000016881 0.000125769 23 1 -0.000136394 0.000202853 -0.000252879 24 1 0.000079123 -0.000172854 -0.000036903 25 6 -0.000479806 0.000370253 0.000391581 26 1 -0.000022882 0.000026986 0.000020108 27 1 0.000010799 0.000009476 0.000012017 28 6 -0.000336233 0.000080529 0.000180597 29 1 -0.000043754 0.000023725 0.000013371 30 1 -0.000011118 0.000001054 0.000005928 31 6 0.000001750 0.000030301 -0.000056556 32 1 0.000004079 -0.000011381 -0.000012405 33 6 -0.000062065 0.000133254 0.000030064 34 6 0.000132612 0.000361967 -0.000005781 35 1 0.000033971 0.000031885 -0.000007708 36 1 0.000002396 -0.000013626 -0.000029046 37 1 0.000000657 0.000001754 0.000019409 38 6 -0.000127573 -0.000118371 -0.000044423 39 1 -0.000004660 -0.000002632 -0.000002181 40 1 -0.000007661 0.000001244 0.000001179 41 6 -0.000080632 -0.000275826 -0.000111924 42 1 -0.000002134 -0.000013721 -0.000000531 43 1 -0.000002978 -0.000010056 -0.000009813 44 6 -0.000089635 -0.000249879 0.000036802 45 6 0.000020585 -0.000277969 0.000142592 46 1 0.000004067 -0.000008338 0.000004706 47 6 -0.000188270 -0.000095058 0.000083540 48 1 -0.000005554 -0.000011918 0.000000161 49 1 -0.000002673 0.000002819 -0.000004549 50 1 -0.000014130 -0.000000306 0.000005969 51 6 0.000189947 -0.000147490 0.000247437 52 1 0.000003334 0.000022011 0.000028769 53 1 -0.000008675 -0.000007580 0.000002070 54 17 0.001731013 -0.000417738 -0.000397604 55 7 -0.000096588 -0.000467794 0.000020355 56 1 -0.000014728 -0.000150609 -0.000099744 57 1 0.000939281 0.001694669 -0.000234749 58 1 -0.000115219 -0.000082366 0.000164196 59 1 -0.000174041 0.000382833 0.000030853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731013 RMS 0.000278899 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 = 0.17844 NET REACTION COORDINATE UP TO THIS POINT = 9.75519 # 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 -0.546783 -2.350007 -0.924182 2 6 0 -2.839512 0.248912 0.471201 3 6 0 -3.228558 -0.980391 0.841103 4 6 0 -2.485086 -1.699347 1.939349 5 6 0 -1.534392 -2.799385 1.400850 6 6 0 -0.556771 -2.216789 0.422902 7 1 0 -2.039125 0.710691 1.048407 8 1 0 -1.895855 -0.978985 2.516248 9 1 0 -3.184011 -2.170909 2.640076 10 1 0 -1.012040 -3.237519 2.261446 11 1 0 -2.117434 -3.604991 0.948073 12 1 0 0.097285 -1.444259 0.836556 13 6 0 0.360204 -1.508101 -1.775819 14 1 0 0.994147 -2.121193 -2.427537 15 1 0 -0.244282 -0.886126 -2.445778 16 1 0 0.999617 -0.849534 -1.186023 17 6 0 -1.464951 -3.253529 -1.693780 18 1 0 -2.217598 -2.647291 -2.209888 19 1 0 -0.920979 -3.796309 -2.473765 20 1 0 -1.991911 -3.977410 -1.072743 21 6 0 -4.377437 -1.726823 0.224919 22 1 0 -5.201976 -1.806148 0.943189 23 1 0 -4.770818 -1.237492 -0.667199 24 1 0 -4.104702 -2.752854 -0.044839 25 6 0 -3.371434 1.093272 -0.650134 26 1 0 -3.731327 0.463685 -1.470360 27 1 0 -4.243701 1.667759 -0.313199 28 6 0 -2.309925 2.068006 -1.201066 29 1 0 -1.410196 1.502639 -1.461569 30 1 0 -2.689793 2.493085 -2.137596 31 6 0 -0.862909 3.310920 0.463686 32 1 0 -0.756872 4.196228 1.090923 33 6 0 -1.984494 3.209785 -0.267774 34 6 0 -3.032543 4.287145 -0.198881 35 1 0 -4.002437 3.886684 0.114649 36 1 0 -2.757178 5.076874 0.502394 37 1 0 -3.185563 4.743317 -1.183352 38 6 0 0.283592 2.349196 0.552436 39 1 0 0.360466 1.992624 1.589018 40 1 0 0.110583 1.463337 -0.064543 41 6 0 1.631518 2.982350 0.146025 42 1 0 1.598828 3.233842 -0.917619 43 1 0 1.763823 3.923163 0.692710 44 6 0 2.790382 2.063712 0.437647 45 6 0 3.298961 1.293567 -0.544581 46 1 0 2.874479 1.379041 -1.542184 47 6 0 3.291819 2.093223 1.851082 48 1 0 3.820821 3.034770 2.035309 49 1 0 2.455171 2.068171 2.555507 50 1 0 3.966788 1.275140 2.103846 51 6 0 4.442243 0.376578 -0.416631 52 1 0 5.155735 0.461961 -1.234115 53 1 0 4.959685 0.414452 0.537342 54 17 0 3.934332 -1.429254 -0.585608 55 7 0 1.990913 -3.813404 0.443582 56 1 0 2.201045 -4.528989 -0.249920 57 1 0 2.683106 -3.045728 0.366327 58 1 0 2.022837 -4.221712 1.376796 59 1 0 1.028692 -3.387603 0.259413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2300577 0.1788146 0.1164583 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2055.3799063254 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000052 0.000140 0.000010 Rot= 1.000000 0.000012 0.000007 -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) = -1298.97367491 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10866167D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281580 -0.000175157 0.000921921 2 6 -0.000451565 0.000258812 0.000302178 3 6 -0.000289029 0.000225527 0.000067189 4 6 -0.000220690 0.000203676 0.000015630 5 6 -0.000099617 -0.000228058 -0.000035047 6 6 -0.000148810 0.000163837 -0.001167644 7 1 -0.000005326 0.000003549 0.000005186 8 1 -0.000010386 0.000009660 0.000006643 9 1 -0.000005718 -0.000017166 0.000025571 10 1 -0.000041087 -0.000000268 0.000016077 11 1 -0.000025971 0.000023212 -0.000004390 12 1 0.000030808 0.000050045 0.000038964 13 6 0.000303839 -0.000502663 -0.000451495 14 1 -0.000098460 0.000254136 0.000034593 15 1 0.000101006 -0.000182293 0.000196558 16 1 -0.000144483 -0.000134831 -0.000130274 17 6 0.000329290 -0.000880965 -0.000220788 18 1 0.000098848 -0.000115748 0.000050791 19 1 -0.000065106 0.000008134 0.000080864 20 1 0.000037863 0.000072927 -0.000048143 21 6 -0.000241779 0.000092741 -0.000172688 22 1 0.000080600 -0.000015767 -0.000043834 23 1 0.000076395 -0.000099412 0.000159337 24 1 -0.000027070 0.000076512 -0.000029227 25 6 -0.000489740 0.000368442 0.000418060 26 1 -0.000010120 0.000007653 0.000009854 27 1 -0.000004823 0.000022714 0.000011457 28 6 -0.000367729 0.000130159 0.000168694 29 1 0.000017408 -0.000021407 -0.000010709 30 1 -0.000005785 0.000005656 0.000000874 31 6 0.000002021 0.000024005 -0.000060762 32 1 0.000004485 0.000014452 0.000001174 33 6 -0.000064415 0.000145490 0.000028438 34 6 0.000169940 0.000359705 -0.000018418 35 1 -0.000020265 0.000001584 0.000012390 36 1 0.000014888 0.000021498 0.000009255 37 1 0.000002853 0.000005173 -0.000013418 38 6 -0.000135647 -0.000143439 -0.000042125 39 1 -0.000002768 0.000000912 -0.000000741 40 1 -0.000002626 0.000003429 -0.000000234 41 6 -0.000082556 -0.000296963 -0.000127476 42 1 -0.000001448 -0.000002171 -0.000002178 43 1 -0.000000338 0.000005720 -0.000003491 44 6 -0.000099018 -0.000240551 0.000057401 45 6 0.000060136 -0.000265778 0.000118618 46 1 -0.000002470 -0.000000967 -0.000004839 47 6 -0.000207420 -0.000121882 0.000088632 48 1 0.000002112 0.000003725 0.000002035 49 1 -0.000002062 0.000006113 -0.000007497 50 1 -0.000008048 0.000000116 0.000003460 51 6 0.000129199 -0.000007357 0.000341722 52 1 -0.000004280 -0.000025932 -0.000001557 53 1 -0.000007861 -0.000001210 0.000001732 54 17 0.001775947 -0.000515423 -0.000489116 55 7 0.000172012 0.004121805 -0.000078879 56 1 0.000352747 -0.000403001 -0.000274861 57 1 -0.001263589 -0.001971309 0.000302254 58 1 0.000202799 0.000196938 -0.000345119 59 1 0.000974488 -0.000518345 0.000287398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004121805 RMS 0.000441412 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 = 0.17979 NET REACTION COORDINATE UP TO THIS POINT = 9.93498 # 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 -0.546919 -2.352842 -0.924583 2 6 0 -2.843690 0.251345 0.474277 3 6 0 -3.230821 -0.979196 0.842051 4 6 0 -2.486388 -1.698902 1.939423 5 6 0 -1.535364 -2.798958 1.399617 6 6 0 -0.559868 -2.213849 0.420364 7 1 0 -2.044486 0.713763 1.052707 8 1 0 -1.897194 -0.978629 2.516490 9 1 0 -3.184782 -2.171074 2.640415 10 1 0 -1.012415 -3.237017 2.259761 11 1 0 -2.119034 -3.603978 0.946770 12 1 0 0.091900 -1.438482 0.833211 13 6 0 0.360837 -1.512918 -1.778373 14 1 0 0.997135 -2.124333 -2.428246 15 1 0 -0.244617 -0.895334 -2.450206 16 1 0 0.996177 -0.850392 -1.190217 17 6 0 -1.461384 -3.261208 -1.693858 18 1 0 -2.214057 -2.659224 -2.213319 19 1 0 -0.914352 -3.806113 -2.470182 20 1 0 -1.987193 -3.984335 -1.072581 21 6 0 -4.378464 -1.726406 0.224463 22 1 0 -5.201313 -1.810904 0.944187 23 1 0 -4.774682 -1.233893 -0.664740 24 1 0 -4.103584 -2.750640 -0.050487 25 6 0 -3.376063 1.096633 -0.646105 26 1 0 -3.739448 0.467864 -1.465390 27 1 0 -4.246054 1.673777 -0.307230 28 6 0 -2.313219 2.068813 -1.199366 29 1 0 -1.414830 1.501420 -1.460373 30 1 0 -2.693502 2.493757 -2.135782 31 6 0 -0.862746 3.311005 0.463132 32 1 0 -0.754733 4.196922 1.089290 33 6 0 -1.984969 3.210974 -0.267493 34 6 0 -3.030957 4.290433 -0.198946 35 1 0 -4.001535 3.892430 0.115939 36 1 0 -2.753306 5.080579 0.501167 37 1 0 -3.183763 4.745868 -1.183836 38 6 0 0.282452 2.347735 0.551982 39 1 0 0.359142 1.991472 1.588684 40 1 0 0.108085 1.461904 -0.064673 41 6 0 1.630823 2.979502 0.144904 42 1 0 1.598417 3.229456 -0.919124 43 1 0 1.763362 3.921129 0.690180 44 6 0 2.789569 2.061276 0.438082 45 6 0 3.299483 1.290991 -0.543351 46 1 0 2.875855 1.375546 -1.541407 47 6 0 3.289992 2.092043 1.851880 48 1 0 3.819999 3.033195 2.035274 49 1 0 2.452716 2.068994 2.555638 50 1 0 3.963728 1.273439 2.106329 51 6 0 4.443967 0.375839 -0.413881 52 1 0 5.159310 0.463416 -1.229552 53 1 0 4.959045 0.413280 0.541413 54 17 0 3.940231 -1.430879 -0.587069 55 7 0 1.991479 -3.801527 0.441840 56 1 0 2.209526 -4.519702 -0.249665 57 1 0 2.686047 -3.042657 0.370483 58 1 0 2.022371 -4.210869 1.373894 59 1 0 1.035048 -3.377985 0.256236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301266 0.1786229 0.1163896 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2055.1374535907 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000042 0.000062 0.000035 Rot= 1.000000 0.000012 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) = -1298.97378530 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10652346D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065812 -0.000420872 -0.000818080 2 6 -0.000430644 0.000300988 0.000318110 3 6 -0.000204067 0.000101451 0.000098595 4 6 -0.000202319 0.000002589 0.000020352 5 6 -0.000394246 0.000505668 -0.000177044 6 6 -0.000248378 0.000074797 0.000377208 7 1 -0.000005963 -0.000020424 -0.000013589 8 1 0.000020190 -0.000010731 -0.000006600 9 1 0.000007170 0.000009977 -0.000018497 10 1 0.000057974 -0.000018081 -0.000000240 11 1 0.000035245 -0.000026180 -0.000006201 12 1 -0.000091542 -0.000114332 -0.000050804 13 6 -0.000404130 -0.000529057 -0.000164648 14 1 0.000086292 -0.000200285 -0.000011084 15 1 -0.000139029 0.000206890 -0.000175768 16 1 0.000286468 0.000195962 0.000184566 17 6 0.000964597 -0.000834769 -0.000129103 18 1 -0.000174377 0.000158089 -0.000190623 19 1 -0.000009909 0.000120075 0.000016507 20 1 -0.000317210 -0.000286693 0.000391400 21 6 -0.000258830 0.000099527 -0.000181931 22 1 0.000087889 -0.000036021 -0.000110439 23 1 0.000076110 -0.000163243 0.000212159 24 1 -0.000026966 0.000168022 0.000005344 25 6 -0.000553784 0.000441342 0.000447660 26 1 0.000010296 0.000021084 0.000020098 27 1 0.000073047 -0.000058847 -0.000018727 28 6 -0.000381328 0.000102013 0.000195160 29 1 -0.000014082 0.000010884 0.000002401 30 1 0.000000885 -0.000004146 -0.000008552 31 6 0.000008493 0.000043655 -0.000052426 32 1 -0.000008427 -0.000025749 -0.000017005 33 6 -0.000073031 0.000159637 0.000038093 34 6 0.000160654 0.000420167 0.000017517 35 1 0.000044467 0.000014068 -0.000013887 36 1 -0.000011706 -0.000047489 -0.000037410 37 1 -0.000006602 -0.000014679 0.000005971 38 6 -0.000140996 -0.000126595 -0.000049303 39 1 0.000003066 0.000000379 0.000000116 40 1 0.000004847 0.000003635 0.000002769 41 6 -0.000094041 -0.000287649 -0.000130824 42 1 -0.000000854 0.000000398 0.000008455 43 1 -0.000002041 -0.000001695 -0.000005253 44 6 -0.000098373 -0.000252832 0.000030853 45 6 0.000033686 -0.000259441 0.000136533 46 1 0.000005090 0.000007934 0.000005725 47 6 -0.000231332 -0.000121092 0.000098482 48 1 0.000004634 -0.000002457 0.000003036 49 1 0.000010100 0.000004256 -0.000009083 50 1 -0.000009831 0.000010078 -0.000002648 51 6 0.000221660 -0.000149192 0.000267160 52 1 -0.000004957 0.000025800 0.000022008 53 1 -0.000009428 0.000004263 -0.000016618 54 17 0.001781545 -0.000350639 -0.000459425 55 7 0.002202071 -0.001725601 -0.000262556 56 1 -0.000669871 0.000891883 0.000584797 57 1 0.000920750 0.001546798 -0.000272678 58 1 -0.000268790 -0.000087882 0.000376475 59 1 -0.001685957 0.000524366 -0.000476503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202071 RMS 0.000388099 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 = 0.17701 NET REACTION COORDINATE UP TO THIS POINT = 10.11198 # 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 -0.547790 -2.355770 -0.926891 2 6 0 -2.847513 0.254048 0.477083 3 6 0 -3.233256 -0.977591 0.842810 4 6 0 -2.488638 -1.697865 1.939517 5 6 0 -1.538380 -2.797006 1.398556 6 6 0 -0.562744 -2.213797 0.418727 7 1 0 -2.049633 0.716809 1.057028 8 1 0 -1.899198 -0.978016 2.516887 9 1 0 -3.186839 -2.170536 2.640305 10 1 0 -1.013804 -3.235374 2.257784 11 1 0 -2.121747 -3.602762 0.946568 12 1 0 0.085585 -1.435431 0.829743 13 6 0 0.359443 -1.516127 -1.780824 14 1 0 0.998386 -2.130561 -2.426166 15 1 0 -0.244964 -0.901246 -2.457074 16 1 0 0.994479 -0.850964 -1.193283 17 6 0 -1.457340 -3.269838 -1.694459 18 1 0 -2.208637 -2.672077 -2.223906 19 1 0 -0.905754 -3.819138 -2.464888 20 1 0 -1.987241 -3.988944 -1.068238 21 6 0 -4.379522 -1.725529 0.223544 22 1 0 -5.202110 -1.814589 0.942599 23 1 0 -4.776470 -1.232876 -0.664053 24 1 0 -4.102044 -2.747893 -0.054591 25 6 0 -3.380447 1.100443 -0.642039 26 1 0 -3.747656 0.472747 -1.460316 27 1 0 -4.248001 1.679488 -0.300599 28 6 0 -2.316611 2.070203 -1.197504 29 1 0 -1.419648 1.500881 -1.459038 30 1 0 -2.697388 2.494903 -2.133829 31 6 0 -0.862579 3.311310 0.462811 32 1 0 -0.752634 4.197602 1.087990 33 6 0 -1.985449 3.212607 -0.266978 34 6 0 -3.029254 4.294174 -0.198787 35 1 0 -4.000339 3.898681 0.117396 36 1 0 -2.749257 5.084573 0.500006 37 1 0 -3.181886 4.748668 -1.184151 38 6 0 0.281302 2.346513 0.551685 39 1 0 0.357910 1.990500 1.588485 40 1 0 0.105531 1.460638 -0.064556 41 6 0 1.630116 2.976777 0.143800 42 1 0 1.597903 3.224916 -0.920652 43 1 0 1.763019 3.919238 0.687486 44 6 0 2.788700 2.058850 0.438465 45 6 0 3.299978 1.288524 -0.542218 46 1 0 2.877515 1.372458 -1.540782 47 6 0 3.288030 2.090665 1.852667 48 1 0 3.819636 3.031067 2.035238 49 1 0 2.450106 2.070131 2.555736 50 1 0 3.959982 1.271153 2.108926 51 6 0 4.445627 0.374940 -0.411392 52 1 0 5.163284 0.465403 -1.224733 53 1 0 4.958024 0.411747 0.545407 54 17 0 3.945397 -1.432010 -0.588922 55 7 0 1.998909 -3.794300 0.442474 56 1 0 2.214003 -4.509204 -0.249118 57 1 0 2.686717 -3.024083 0.365719 58 1 0 2.030605 -4.199644 1.376333 59 1 0 1.032119 -3.376107 0.254995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301279 0.1784035 0.1162990 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2054.6888145937 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000096 0.000108 0.000030 Rot= 1.000000 0.000015 0.000011 -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) = -1298.97389107 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10518518D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012197 -0.000314427 0.000246716 2 6 -0.000473873 0.000221753 0.000355565 3 6 -0.000295757 0.000249520 0.000063099 4 6 -0.000209845 0.000173263 -0.000003209 5 6 -0.000061677 -0.000182491 -0.000053377 6 6 -0.000452626 0.000061893 -0.000650449 7 1 0.000034314 -0.000011394 -0.000025810 8 1 -0.000002475 0.000001046 -0.000003489 9 1 0.000012588 -0.000008358 -0.000000564 10 1 -0.000068495 0.000021425 0.000001467 11 1 -0.000018294 0.000014060 0.000020013 12 1 0.000191055 0.000120091 0.000068600 13 6 0.000313357 -0.000326310 -0.000321225 14 1 -0.000095147 0.000139416 -0.000007175 15 1 0.000090669 -0.000062498 0.000126207 16 1 -0.000246765 -0.000173179 -0.000146621 17 6 -0.000384759 -0.001181047 0.000021604 18 1 0.000461261 -0.000287523 0.000390012 19 1 -0.000138325 0.000021479 0.000283574 20 1 0.000430437 0.000520268 -0.000658295 21 6 0.000078628 -0.000146089 0.000096740 22 1 -0.000002929 0.000002128 0.000033884 23 1 -0.000160520 0.000233564 -0.000259970 24 1 0.000033160 -0.000057016 0.000016475 25 6 -0.000537764 0.000400590 0.000492068 26 1 0.000032837 -0.000002308 -0.000013196 27 1 0.000002543 0.000009287 -0.000013132 28 6 -0.000404656 0.000114063 0.000178597 29 1 0.000022540 0.000010792 -0.000008702 30 1 0.000015468 0.000007050 -0.000006842 31 6 0.000002568 0.000023242 -0.000074814 32 1 -0.000006934 0.000009279 0.000012203 33 6 -0.000064527 0.000145302 0.000027376 34 6 0.000201303 0.000430537 -0.000035569 35 1 0.000001313 -0.000012883 0.000000105 36 1 -0.000014395 -0.000014280 -0.000008922 37 1 -0.000012522 -0.000012357 0.000015170 38 6 -0.000144614 -0.000155057 -0.000047788 39 1 0.000004664 0.000010740 0.000002184 40 1 0.000011198 0.000014404 0.000000852 41 6 -0.000097539 -0.000327515 -0.000165784 42 1 0.000000240 0.000022271 0.000009713 43 1 0.000002805 0.000015505 0.000007976 44 6 -0.000099685 -0.000254312 0.000039509 45 6 0.000081845 -0.000253338 0.000131384 46 1 -0.000012422 0.000021770 -0.000011270 47 6 -0.000264223 -0.000131750 0.000109929 48 1 0.000007618 0.000001151 0.000000647 49 1 0.000020150 0.000006431 -0.000014847 50 1 0.000000141 0.000010617 -0.000010297 51 6 0.000187061 -0.000053512 0.000386162 52 1 -0.000031641 -0.000025533 -0.000014090 53 1 -0.000012485 0.000000200 -0.000031725 54 17 0.001842574 -0.000347766 -0.000548359 55 7 -0.001893564 0.004170690 -0.000132737 56 1 0.000605041 -0.000937249 -0.000553913 57 1 -0.000721978 -0.001106815 0.000065262 58 1 0.000223114 -0.000185166 0.000035822 59 1 0.002032143 -0.000633652 0.000583257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004170690 RMS 0.000475717 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 = 0.17630 NET REACTION COORDINATE UP TO THIS POINT = 10.28828 # 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 -0.547249 -2.359426 -0.927574 2 6 0 -2.851678 0.256619 0.480283 3 6 0 -3.235617 -0.976181 0.843668 4 6 0 -2.490257 -1.697236 1.939455 5 6 0 -1.539994 -2.796339 1.397542 6 6 0 -0.566118 -2.211591 0.416638 7 1 0 -2.054349 0.719485 1.060889 8 1 0 -1.900782 -0.977597 2.517033 9 1 0 -3.188159 -2.170353 2.640276 10 1 0 -1.015033 -3.234178 2.256568 11 1 0 -2.123869 -3.601954 0.946085 12 1 0 0.080673 -1.430478 0.826567 13 6 0 0.359968 -1.520680 -1.783201 14 1 0 1.001244 -2.135319 -2.425749 15 1 0 -0.244271 -0.909378 -2.462573 16 1 0 0.990686 -0.851782 -1.196658 17 6 0 -1.454077 -3.277634 -1.694183 18 1 0 -2.203997 -2.682814 -2.225178 19 1 0 -0.899955 -3.828300 -2.460811 20 1 0 -1.982243 -3.996287 -1.070023 21 6 0 -4.380145 -1.725426 0.222661 22 1 0 -5.201287 -1.820286 0.942971 23 1 0 -4.781251 -1.228522 -0.662082 24 1 0 -4.099694 -2.745807 -0.060435 25 6 0 -3.385051 1.103946 -0.637881 26 1 0 -3.754832 0.477042 -1.455454 27 1 0 -4.250619 1.685125 -0.294984 28 6 0 -2.320081 2.071266 -1.195662 29 1 0 -1.424358 1.500187 -1.457617 30 1 0 -2.701113 2.495820 -2.131964 31 6 0 -0.862446 3.311470 0.462274 32 1 0 -0.750629 4.198141 1.086648 33 6 0 -1.985948 3.214052 -0.266694 34 6 0 -3.027644 4.297693 -0.198875 35 1 0 -3.999181 3.904327 0.118492 36 1 0 -2.745758 5.088299 0.498877 37 1 0 -3.180294 4.751476 -1.184524 38 6 0 0.280132 2.345116 0.551209 39 1 0 0.356711 1.989575 1.588174 40 1 0 0.103097 1.459236 -0.064629 41 6 0 1.629383 2.973960 0.142606 42 1 0 1.597496 3.220870 -0.922120 43 1 0 1.762609 3.917129 0.685056 44 6 0 2.787795 2.056390 0.438886 45 6 0 3.300705 1.286119 -0.540972 46 1 0 2.879416 1.369611 -1.540085 47 6 0 3.285978 2.089342 1.853499 48 1 0 3.819230 3.029016 2.035106 49 1 0 2.447563 2.071277 2.555983 50 1 0 3.956326 1.269002 2.111342 51 6 0 4.447584 0.374330 -0.408661 52 1 0 5.166793 0.467168 -1.220353 53 1 0 4.957786 0.410601 0.549259 54 17 0 3.951605 -1.433281 -0.590557 55 7 0 1.999060 -3.783595 0.440807 56 1 0 2.217358 -4.504199 -0.246863 57 1 0 2.687348 -3.016900 0.357148 58 1 0 2.039913 -4.186302 1.377124 59 1 0 1.038968 -3.369392 0.256363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301719 0.1782060 0.1162206 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2054.4005713531 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000021 0.000067 0.000026 Rot= 1.000000 0.000012 0.000006 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97400760 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 0.10518114D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164396 -0.000289690 -0.000262908 2 6 -0.000450170 0.000301265 0.000278265 3 6 -0.000253171 0.000065074 0.000081838 4 6 -0.000220978 0.000057644 0.000018501 5 6 -0.000297895 0.000315088 -0.000163838 6 6 -0.000232541 0.000208964 -0.000048167 7 1 0.000018770 -0.000002179 0.000007213 8 1 0.000021308 -0.000005743 -0.000003320 9 1 0.000008912 0.000003163 0.000003593 10 1 0.000058515 -0.000042888 0.000036417 11 1 0.000037046 -0.000018118 -0.000022418 12 1 -0.000089089 -0.000155401 -0.000036554 13 6 -0.000229097 -0.000584460 -0.000363335 14 1 0.000026681 0.000061821 0.000019579 15 1 -0.000019910 -0.000015956 0.000053867 16 1 0.000184667 0.000091426 0.000090425 17 6 0.001059168 -0.000686652 -0.000028647 18 1 -0.000320480 0.000235131 -0.000266434 19 1 0.000096520 -0.000043156 -0.000206653 20 1 -0.000362168 -0.000320258 0.000483290 21 6 -0.000318356 0.000253778 -0.000286597 22 1 0.000099592 -0.000025700 -0.000050541 23 1 0.000163569 -0.000235710 0.000282974 24 1 -0.000014897 0.000103864 -0.000038201 25 6 -0.000483568 0.000438768 0.000463337 26 1 -0.000006660 -0.000040090 -0.000032097 27 1 0.000008542 -0.000011088 -0.000008640 28 6 -0.000381876 0.000151976 0.000199688 29 1 0.000013005 -0.000007574 -0.000009792 30 1 0.000004510 -0.000013345 -0.000001622 31 6 0.000006055 0.000038811 -0.000059472 32 1 -0.000006752 -0.000004135 -0.000006332 33 6 -0.000068983 0.000161586 0.000033445 34 6 0.000187269 0.000407747 -0.000011973 35 1 -0.000017267 -0.000019323 0.000000338 36 1 0.000002670 -0.000001722 0.000004846 37 1 -0.000003328 -0.000013122 -0.000010147 38 6 -0.000142533 -0.000125564 -0.000043654 39 1 0.000000392 -0.000000489 -0.000003406 40 1 0.000003096 0.000000044 -0.000001238 41 6 -0.000087387 -0.000292121 -0.000127310 42 1 0.000000343 0.000007489 -0.000005323 43 1 -0.000002718 0.000005639 0.000005367 44 6 -0.000104374 -0.000239027 0.000046875 45 6 0.000079309 -0.000249671 0.000120372 46 1 -0.000001425 0.000004920 -0.000000498 47 6 -0.000244710 -0.000140383 0.000096450 48 1 -0.000003162 -0.000001607 0.000001520 49 1 0.000008694 0.000005986 -0.000010103 50 1 0.000000994 0.000009005 -0.000001406 51 6 0.000165167 -0.000019507 0.000295739 52 1 -0.000006947 -0.000008606 -0.000008350 53 1 0.000002800 0.000006113 0.000007189 54 17 0.001861147 -0.000360754 -0.000580392 55 7 0.002804112 -0.000662468 0.000884878 56 1 -0.000372482 0.000328014 0.000234918 57 1 0.000125068 0.000337433 0.000067121 58 1 -0.000334295 0.000576682 -0.000935078 59 1 -0.001806307 0.000459073 -0.000183599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002804112 RMS 0.000370352 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 = 0.17564 NET REACTION COORDINATE UP TO THIS POINT = 10.46393 # 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 -0.547936 -2.362593 -0.929340 2 6 0 -2.856009 0.259557 0.483369 3 6 0 -3.238272 -0.974566 0.844484 4 6 0 -2.492384 -1.696287 1.939486 5 6 0 -1.542561 -2.794849 1.396458 6 6 0 -0.569240 -2.210807 0.414752 7 1 0 -2.059400 0.722478 1.064999 8 1 0 -1.902331 -0.977025 2.516972 9 1 0 -3.189762 -2.169695 2.640612 10 1 0 -1.016252 -3.232861 2.254852 11 1 0 -2.126067 -3.601020 0.945515 12 1 0 0.075264 -1.427781 0.823350 13 6 0 0.359092 -1.524515 -1.785586 14 1 0 1.003041 -2.138635 -2.425589 15 1 0 -0.245489 -0.916230 -2.466969 16 1 0 0.988456 -0.852992 -1.199750 17 6 0 -1.450109 -3.286102 -1.694587 18 1 0 -2.199065 -2.695027 -2.233334 19 1 0 -0.892167 -3.841774 -2.456142 20 1 0 -1.981559 -4.001160 -1.066197 21 6 0 -4.381348 -1.724402 0.221703 22 1 0 -5.201310 -1.824853 0.942400 23 1 0 -4.783778 -1.226446 -0.660693 24 1 0 -4.097860 -2.742687 -0.065969 25 6 0 -3.389754 1.107795 -0.633854 26 1 0 -3.761935 0.481265 -1.450660 27 1 0 -4.253631 1.690647 -0.289677 28 6 0 -2.323701 2.072813 -1.193668 29 1 0 -1.429306 1.499740 -1.456065 30 1 0 -2.705012 2.496965 -2.130028 31 6 0 -0.862364 3.311873 0.461870 32 1 0 -0.748537 4.198918 1.085352 33 6 0 -1.986564 3.215899 -0.266198 34 6 0 -3.026115 4.301601 -0.198760 35 1 0 -3.998187 3.910221 0.119481 36 1 0 -2.742364 5.092344 0.498056 37 1 0 -3.178526 4.754556 -1.184836 38 6 0 0.278782 2.343808 0.550733 39 1 0 0.355247 1.988421 1.587754 40 1 0 0.100363 1.457997 -0.064851 41 6 0 1.628560 2.971110 0.141561 42 1 0 1.597078 3.216811 -0.923463 43 1 0 1.762109 3.914885 0.682890 44 6 0 2.786737 2.053776 0.439363 45 6 0 3.301288 1.283658 -0.539752 46 1 0 2.881227 1.366729 -1.539411 47 6 0 3.283724 2.087765 1.854393 48 1 0 3.817998 3.026981 2.035290 49 1 0 2.444774 2.071648 2.556205 50 1 0 3.952911 1.266983 2.113804 51 6 0 4.449507 0.373799 -0.406173 52 1 0 5.170425 0.469438 -1.216060 53 1 0 4.957505 0.409559 0.552984 54 17 0 3.957971 -1.434532 -0.592899 55 7 0 2.004903 -3.775903 0.441501 56 1 0 2.226192 -4.495695 -0.245125 57 1 0 2.688355 -3.003743 0.360434 58 1 0 2.039579 -4.175587 1.375991 59 1 0 1.036159 -3.366423 0.254982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301716 0.1779653 0.1161194 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2053.9136792458 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000122 0.000076 0.000062 Rot= 1.000000 0.000016 0.000014 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97411842 A.U. after 10 cycles NFock= 10 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 0.10397237D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074344 -0.000385792 -0.000075426 2 6 -0.000429356 0.000188415 0.000331423 3 6 -0.000225362 0.000250442 0.000063795 4 6 -0.000176396 0.000116444 -0.000016423 5 6 -0.000174104 0.000003899 -0.000073209 6 6 -0.000283940 -0.000041172 -0.000313885 7 1 -0.000003335 0.000005626 0.000000767 8 1 -0.000007983 0.000007021 0.000001730 9 1 0.000003315 -0.000006526 -0.000005976 10 1 -0.000031242 0.000022237 -0.000026599 11 1 -0.000017932 0.000009022 0.000016239 12 1 0.000079298 0.000089805 0.000022423 13 6 0.000065647 -0.000329761 -0.000094130 14 1 0.000007068 -0.000109488 -0.000070664 15 1 -0.000051258 0.000111841 -0.000042168 16 1 -0.000058870 -0.000017028 -0.000015760 17 6 0.000141694 -0.001238310 -0.000012869 18 1 0.000171669 -0.000118899 0.000085626 19 1 -0.000192809 0.000221743 0.000290849 20 1 0.000195710 0.000293418 -0.000314803 21 6 0.000027463 -0.000151950 0.000031560 22 1 0.000026243 -0.000006468 -0.000039374 23 1 -0.000111178 0.000128826 -0.000132312 24 1 -0.000018032 0.000058971 0.000032934 25 6 -0.000459771 0.000358916 0.000410489 26 1 -0.000005576 0.000001397 -0.000015804 27 1 -0.000001665 0.000004692 0.000010889 28 6 -0.000350549 0.000109725 0.000174492 29 1 -0.000008083 0.000019212 0.000002099 30 1 0.000002510 0.000004799 0.000000405 31 6 -0.000005819 0.000035170 -0.000060437 32 1 -0.000001588 -0.000003961 -0.000004970 33 6 -0.000064448 0.000148018 0.000035379 34 6 0.000163200 0.000372910 -0.000026312 35 1 -0.000012819 -0.000002345 0.000004778 36 1 0.000001697 0.000006270 0.000005515 37 1 0.000000336 -0.000001125 0.000001801 38 6 -0.000141826 -0.000124360 -0.000057321 39 1 -0.000001805 0.000001578 0.000002524 40 1 0.000001387 0.000011858 0.000001127 41 6 -0.000094531 -0.000289905 -0.000118301 42 1 -0.000001416 0.000002208 0.000000654 43 1 0.000001453 0.000012818 0.000002705 44 6 -0.000090507 -0.000242043 0.000031008 45 6 0.000057796 -0.000215995 0.000123968 46 1 -0.000008580 0.000003981 -0.000002821 47 6 -0.000235881 -0.000135458 0.000085890 48 1 0.000003099 0.000009394 0.000003655 49 1 -0.000010780 -0.000002881 0.000005462 50 1 0.000003067 -0.000003884 -0.000000977 51 6 0.000208195 -0.000108371 0.000259655 52 1 -0.000003559 0.000010826 0.000006648 53 1 -0.000012769 -0.000005706 -0.000013301 54 17 0.001856883 -0.000234629 -0.000549961 55 7 -0.001642330 0.002298388 -0.001332259 56 1 0.000063582 0.000061004 0.000031069 57 1 -0.000082037 -0.000173296 -0.000088240 58 1 0.000340290 -0.000659939 0.001394018 59 1 0.001522192 -0.000371578 0.000032726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298388 RMS 0.000360841 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 = 0.17800 NET REACTION COORDINATE UP TO THIS POINT = 10.64192 # 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 -0.547925 -2.366279 -0.930682 2 6 0 -2.860352 0.262371 0.486709 3 6 0 -3.240685 -0.972965 0.845366 4 6 0 -2.494199 -1.695495 1.939439 5 6 0 -1.544660 -2.793778 1.395251 6 6 0 -0.572618 -2.209174 0.412635 7 1 0 -2.064935 0.725875 1.069620 8 1 0 -1.904138 -0.976497 2.517264 9 1 0 -3.191321 -2.169466 2.640482 10 1 0 -1.017450 -3.231552 2.253116 11 1 0 -2.128569 -3.600043 0.945066 12 1 0 0.069110 -1.422706 0.819754 13 6 0 0.358876 -1.528615 -1.787885 14 1 0 1.004681 -2.144189 -2.425167 15 1 0 -0.245288 -0.922700 -2.472239 16 1 0 0.985625 -0.854193 -1.202702 17 6 0 -1.446506 -3.294440 -1.694759 18 1 0 -2.193787 -2.706273 -2.239595 19 1 0 -0.885858 -3.850657 -2.452024 20 1 0 -1.979182 -4.007273 -1.066275 21 6 0 -4.381974 -1.724022 0.220662 22 1 0 -5.201246 -1.828764 0.941177 23 1 0 -4.786706 -1.223947 -0.659853 24 1 0 -4.096258 -2.740394 -0.070227 25 6 0 -3.394365 1.111291 -0.629825 26 1 0 -3.768712 0.485290 -1.446030 27 1 0 -4.256632 1.695839 -0.284511 28 6 0 -2.327323 2.074134 -1.191630 29 1 0 -1.434122 1.499483 -1.454456 30 1 0 -2.708895 2.498109 -2.127967 31 6 0 -0.862331 3.312182 0.461435 32 1 0 -0.746524 4.199581 1.084067 33 6 0 -1.987263 3.217521 -0.265653 34 6 0 -3.024692 4.305283 -0.198603 35 1 0 -3.997433 3.915935 0.120107 36 1 0 -2.739328 5.095951 0.497619 37 1 0 -3.176526 4.757858 -1.184906 38 6 0 0.277428 2.342459 0.550212 39 1 0 0.353714 1.987210 1.587298 40 1 0 0.097627 1.456814 -0.065181 41 6 0 1.627754 2.968205 0.140543 42 1 0 1.596675 3.212781 -0.924749 43 1 0 1.761682 3.912613 0.680767 44 6 0 2.785782 2.051149 0.439817 45 6 0 3.301989 1.281212 -0.538561 46 1 0 2.882926 1.363801 -1.538692 47 6 0 3.281532 2.086181 1.855288 48 1 0 3.815971 3.025346 2.035857 49 1 0 2.442045 2.070873 2.556392 50 1 0 3.950302 1.265457 2.115937 51 6 0 4.451756 0.373348 -0.403882 52 1 0 5.174288 0.472208 -1.211984 53 1 0 4.957538 0.408625 0.556440 54 17 0 3.965081 -1.435534 -0.595125 55 7 0 2.005826 -3.766978 0.441898 56 1 0 2.224231 -4.491730 -0.239958 57 1 0 2.689309 -2.995927 0.349355 58 1 0 2.051695 -4.160442 1.382680 59 1 0 1.041444 -3.360837 0.255389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301868 0.1777356 0.1160254 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2053.4950262659 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.96D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000078 0.000084 0.000038 Rot= 1.000000 0.000014 0.000010 -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) = -1298.97422799 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10369670D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094384 -0.000208801 0.000079441 2 6 -0.000392620 0.000294777 0.000289005 3 6 -0.000231574 0.000106423 0.000065254 4 6 -0.000207635 0.000079726 0.000023145 5 6 -0.000235879 0.000167808 -0.000088521 6 6 -0.000308938 0.000084556 -0.000383793 7 1 -0.000023805 -0.000018975 -0.000011362 8 1 0.000010516 -0.000007432 -0.000004186 9 1 0.000008559 0.000002512 -0.000002597 10 1 0.000008777 -0.000014616 0.000012645 11 1 0.000014413 -0.000002214 -0.000014140 12 1 -0.000001810 -0.000080620 -0.000029033 13 6 -0.000049353 -0.000451811 -0.000347059 14 1 -0.000030922 0.000099113 0.000021432 15 1 0.000027149 -0.000041504 0.000072497 16 1 0.000051433 -0.000017235 -0.000000874 17 6 -0.000036673 -0.000257661 -0.000055707 18 1 0.000210453 -0.000178540 0.000285164 19 1 0.000265741 -0.000350163 -0.000235176 20 1 -0.000024940 -0.000030969 0.000009526 21 6 -0.000061335 0.000210926 -0.000141724 22 1 -0.000070892 -0.000024884 0.000096327 23 1 0.000011563 0.000005731 -0.000002516 24 1 0.000064002 -0.000119224 -0.000056270 25 6 -0.000438032 0.000345460 0.000371710 26 1 -0.000013956 0.000001004 0.000007644 27 1 -0.000000517 0.000010619 0.000015063 28 6 -0.000344547 0.000145158 0.000176815 29 1 0.000005482 -0.000017271 -0.000007452 30 1 -0.000008347 -0.000000574 0.000001407 31 6 -0.000008019 0.000042466 -0.000049837 32 1 0.000000453 -0.000005005 -0.000009819 33 6 -0.000075204 0.000159621 0.000042156 34 6 0.000146321 0.000349525 -0.000000708 35 1 -0.000010861 -0.000001446 0.000004650 36 1 0.000010749 0.000011242 0.000010777 37 1 0.000002438 0.000005677 -0.000019068 38 6 -0.000139888 -0.000115597 -0.000050338 39 1 -0.000002932 -0.000001603 -0.000000607 40 1 -0.000002438 -0.000001924 -0.000000951 41 6 -0.000084298 -0.000263072 -0.000101865 42 1 -0.000001139 -0.000006525 -0.000001600 43 1 -0.000001432 -0.000003293 -0.000006695 44 6 -0.000090435 -0.000228518 0.000046915 45 6 0.000070409 -0.000222636 0.000101162 46 1 0.000002994 -0.000003587 0.000002360 47 6 -0.000217892 -0.000152046 0.000062861 48 1 0.000004757 0.000021052 0.000003978 49 1 -0.000032888 -0.000002616 0.000020736 50 1 0.000006152 -0.000014239 0.000002273 51 6 0.000167072 -0.000001891 0.000246531 52 1 -0.000007763 -0.000012767 0.000012533 53 1 -0.000004963 -0.000003347 0.000002347 54 17 0.001868550 -0.000285317 -0.000607449 55 7 0.001657671 0.000234375 0.001659863 56 1 0.000088229 -0.000276354 -0.000132923 57 1 -0.000011572 0.000034402 -0.000002943 58 1 -0.000389922 0.000696068 -0.001591704 59 1 -0.001046077 0.000316034 0.000210703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868550 RMS 0.000310062 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 = 0.17893 NET REACTION COORDINATE UP TO THIS POINT = 10.82086 # 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 -0.548168 -2.369517 -0.931968 2 6 0 -2.864839 0.265368 0.489870 3 6 0 -3.243349 -0.971271 0.846164 4 6 0 -2.496314 -1.694506 1.939412 5 6 0 -1.547242 -2.792512 1.394170 6 6 0 -0.575829 -2.208369 0.410485 7 1 0 -2.070328 0.728991 1.073839 8 1 0 -1.905768 -0.975923 2.517260 9 1 0 -3.192994 -2.168833 2.640625 10 1 0 -1.019073 -3.230283 2.251526 11 1 0 -2.131164 -3.599055 0.944544 12 1 0 0.063692 -1.419430 0.816249 13 6 0 0.358630 -1.532799 -1.790217 14 1 0 1.006519 -2.148461 -2.424846 15 1 0 -0.245586 -0.929413 -2.476642 16 1 0 0.983642 -0.855850 -1.205800 17 6 0 -1.443373 -3.302244 -1.694709 18 1 0 -2.190120 -2.718151 -2.240266 19 1 0 -0.879247 -3.864110 -2.447710 20 1 0 -1.975868 -4.013080 -1.064093 21 6 0 -4.382878 -1.723359 0.219525 22 1 0 -5.200826 -1.835320 0.941416 23 1 0 -4.790834 -1.220044 -0.657975 24 1 0 -4.093173 -2.737645 -0.077323 25 6 0 -3.399211 1.115136 -0.625771 26 1 0 -3.776170 0.489712 -1.441207 27 1 0 -4.259633 1.701534 -0.278871 28 6 0 -2.331089 2.075679 -1.189689 29 1 0 -1.439223 1.499089 -1.453073 30 1 0 -2.713061 2.499392 -2.125975 31 6 0 -0.862361 3.312577 0.460930 32 1 0 -0.744497 4.200318 1.082681 33 6 0 -1.988019 3.219347 -0.265195 34 6 0 -3.023265 4.309205 -0.198524 35 1 0 -3.996726 3.921860 0.120470 36 1 0 -2.736269 5.099643 0.497282 37 1 0 -3.174343 4.761506 -1.185078 38 6 0 0.275930 2.341098 0.549639 39 1 0 0.352004 1.985995 1.586796 40 1 0 0.094712 1.455569 -0.065534 41 6 0 1.626855 2.965180 0.139464 42 1 0 1.596222 3.208428 -0.926152 43 1 0 1.761169 3.910277 0.678422 44 6 0 2.784699 2.048392 0.440316 45 6 0 3.302641 1.278689 -0.537327 46 1 0 2.884741 1.360808 -1.537983 47 6 0 3.279121 2.084410 1.856252 48 1 0 3.813435 3.023717 2.036618 49 1 0 2.439006 2.069622 2.556644 50 1 0 3.947707 1.263888 2.118075 51 6 0 4.453948 0.372923 -0.401455 52 1 0 5.178191 0.474980 -1.207661 53 1 0 4.957475 0.407720 0.560078 54 17 0 3.972411 -1.436640 -0.597591 55 7 0 2.009695 -3.758764 0.442371 56 1 0 2.232250 -4.483833 -0.238681 57 1 0 2.690267 -2.985039 0.350993 58 1 0 2.051034 -4.151328 1.379834 59 1 0 1.040462 -3.355910 0.256983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301996 0.1774852 0.1159199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2053.0274499085 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 1.96D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000132 0.000054 0.000085 Rot= 1.000000 0.000015 0.000012 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97433550 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10293789D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001233 -0.000420541 -0.000360051 2 6 -0.000399948 0.000215028 0.000269324 3 6 -0.000224653 0.000142790 0.000067326 4 6 -0.000158100 0.000087070 -0.000012519 5 6 -0.000186880 0.000084482 -0.000118608 6 6 -0.000212110 0.000143304 0.000095158 7 1 -0.000006143 0.000011247 0.000012734 8 1 -0.000003072 0.000004458 -0.000000952 9 1 -0.000002357 0.000000139 0.000000769 10 1 -0.000003765 0.000003754 -0.000005157 11 1 -0.000010129 0.000002481 0.000002489 12 1 -0.000005086 -0.000046643 -0.000012928 13 6 -0.000047072 -0.000281834 -0.000113192 14 1 0.000000765 -0.000038889 -0.000077117 15 1 0.000022528 -0.000024032 0.000028289 16 1 -0.000013631 -0.000037718 -0.000024715 17 6 0.001341606 -0.001573858 0.000243034 18 1 -0.000564613 0.000433512 -0.000725261 19 1 -0.000379624 0.000513203 0.000331633 20 1 -0.000085223 -0.000110954 0.000171122 21 6 -0.000218731 -0.000121768 -0.000132966 22 1 0.000220889 0.000018814 -0.000206788 23 1 0.000044006 -0.000117089 0.000164401 24 1 -0.000099734 0.000286404 0.000054281 25 6 -0.000436404 0.000344031 0.000361301 26 1 -0.000015850 0.000024184 0.000020739 27 1 0.000021303 -0.000000432 0.000000364 28 6 -0.000330816 0.000113526 0.000163126 29 1 -0.000020915 0.000008758 0.000004553 30 1 -0.000008207 0.000004786 0.000000238 31 6 -0.000009375 0.000032924 -0.000046919 32 1 0.000003519 -0.000000277 -0.000007302 33 6 -0.000072965 0.000144439 0.000038096 34 6 0.000131555 0.000330103 0.000000956 35 1 -0.000006133 0.000008946 0.000004091 36 1 0.000010202 0.000015738 0.000005729 37 1 0.000004440 0.000009243 -0.000010604 38 6 -0.000134756 -0.000113523 -0.000049863 39 1 -0.000003869 -0.000000517 -0.000002210 40 1 -0.000005382 0.000002766 0.000002082 41 6 -0.000085247 -0.000258675 -0.000099451 42 1 -0.000001706 -0.000009486 0.000003207 43 1 -0.000001928 -0.000005405 -0.000007758 44 6 -0.000088613 -0.000227473 0.000035035 45 6 0.000056461 -0.000205519 0.000103811 46 1 0.000002023 -0.000003929 0.000001684 47 6 -0.000217630 -0.000145399 0.000074043 48 1 -0.000002819 0.000005403 0.000004206 49 1 -0.000018133 -0.000004706 0.000009500 50 1 -0.000002502 -0.000010112 0.000004333 51 6 0.000199501 -0.000053193 0.000204170 52 1 -0.000004763 0.000005108 0.000021890 53 1 -0.000009248 -0.000006513 0.000001552 54 17 0.001836194 -0.000207407 -0.000580225 55 7 -0.000581219 0.001333007 -0.001152823 56 1 -0.000167657 0.000231291 0.000084398 57 1 0.000062406 0.000047225 0.000050853 58 1 0.000293446 -0.000434851 0.001297457 59 1 0.000597396 -0.000147421 -0.000190567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836194 RMS 0.000318782 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 = 0.17956 NET REACTION COORDINATE UP TO THIS POINT = 11.00042 # 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 -0.548468 -2.373221 -0.933506 2 6 0 -2.869092 0.268143 0.493057 3 6 0 -3.245649 -0.969779 0.846889 4 6 0 -2.498149 -1.693658 1.939415 5 6 0 -1.549437 -2.791311 1.393074 6 6 0 -0.579302 -2.206659 0.408859 7 1 0 -2.075736 0.732215 1.078301 8 1 0 -1.907389 -0.975320 2.517358 9 1 0 -3.194581 -2.168268 2.640690 10 1 0 -1.020381 -3.229183 2.249849 11 1 0 -2.133591 -3.597886 0.943842 12 1 0 0.058752 -1.415989 0.813107 13 6 0 0.358175 -1.536886 -1.792467 14 1 0 1.007128 -2.152751 -2.426047 15 1 0 -0.245969 -0.935529 -2.480401 16 1 0 0.981821 -0.858101 -1.208814 17 6 0 -1.438983 -3.311222 -1.694763 18 1 0 -2.184334 -2.729837 -2.253996 19 1 0 -0.872245 -3.871247 -2.443327 20 1 0 -1.974725 -4.019493 -1.063318 21 6 0 -4.383577 -1.722684 0.218404 22 1 0 -5.201272 -1.835885 0.938450 23 1 0 -4.791359 -1.220138 -0.658479 24 1 0 -4.093015 -2.735234 -0.078898 25 6 0 -3.403874 1.118821 -0.621624 26 1 0 -3.783608 0.494115 -1.436291 27 1 0 -4.262410 1.707048 -0.273196 28 6 0 -2.334821 2.077158 -1.187651 29 1 0 -1.444259 1.498876 -1.451654 30 1 0 -2.717259 2.500746 -2.123813 31 6 0 -0.862364 3.312930 0.460564 32 1 0 -0.742441 4.201055 1.081396 33 6 0 -1.988775 3.221055 -0.264557 34 6 0 -3.021856 4.313005 -0.198206 35 1 0 -3.996087 3.927765 0.121046 36 1 0 -2.733196 5.103268 0.497159 37 1 0 -3.172113 4.765119 -1.184994 38 6 0 0.274505 2.339753 0.549169 39 1 0 0.350370 1.984822 1.586398 40 1 0 0.091811 1.454336 -0.065739 41 6 0 1.625996 2.962207 0.138435 42 1 0 1.595722 3.204129 -0.927486 43 1 0 1.760701 3.907980 0.676134 44 6 0 2.783714 2.045724 0.440726 45 6 0 3.303365 1.276347 -0.536267 46 1 0 2.886555 1.358036 -1.537412 47 6 0 3.276782 2.082557 1.857142 48 1 0 3.810839 3.022002 2.037539 49 1 0 2.435990 2.068043 2.556752 50 1 0 3.945192 1.262218 2.120065 51 6 0 4.456212 0.372628 -0.399310 52 1 0 5.182160 0.477919 -1.203576 53 1 0 4.957413 0.406871 0.563469 54 17 0 3.979671 -1.437520 -0.600160 55 7 0 2.010994 -3.750463 0.443435 56 1 0 2.234010 -4.478058 -0.234550 57 1 0 2.690509 -2.975970 0.347834 58 1 0 2.057460 -4.138443 1.385216 59 1 0 1.043019 -3.351244 0.255658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302008 0.1772494 0.1158226 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2052.5598311522 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000110 0.000091 0.000031 Rot= 1.000000 0.000010 0.000016 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97443605 A.U. after 11 cycles NFock= 11 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 0.10233745D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090706 -0.000107363 0.000434291 2 6 -0.000368478 0.000244168 0.000267717 3 6 -0.000201987 0.000174417 0.000036426 4 6 -0.000201737 0.000090795 0.000008250 5 6 -0.000268027 0.000127023 -0.000044754 6 6 -0.000176027 -0.000164743 -0.000799153 7 1 -0.000011006 0.000002753 0.000008400 8 1 -0.000000628 0.000000320 0.000002097 9 1 -0.000003158 -0.000006454 0.000006847 10 1 -0.000000205 -0.000003788 0.000002473 11 1 0.000002407 0.000002377 -0.000004803 12 1 -0.000003143 0.000053199 0.000007169 13 6 -0.000005603 -0.000452327 -0.000203493 14 1 -0.000002572 -0.000008829 0.000012643 15 1 -0.000065435 0.000088068 -0.000032300 16 1 0.000023899 -0.000012320 0.000001479 17 6 -0.001368055 0.000814425 -0.000603394 18 1 0.001056556 -0.000843935 0.001258114 19 1 0.000675839 -0.000854423 -0.000472557 20 1 0.000058993 0.000082804 -0.000176818 21 6 0.000252758 0.000304318 -0.000033626 22 1 -0.000375350 -0.000071376 0.000374190 23 1 -0.000119458 0.000256944 -0.000318336 24 1 0.000177447 -0.000460716 -0.000125029 25 6 -0.000432460 0.000323960 0.000340475 26 1 -0.000010739 0.000021257 0.000027425 27 1 0.000015468 0.000004606 0.000013557 28 6 -0.000333631 0.000129139 0.000163548 29 1 -0.000010229 -0.000003029 0.000001326 30 1 -0.000008727 0.000002695 0.000004329 31 6 -0.000012234 0.000037419 -0.000046084 32 1 0.000002217 -0.000007019 -0.000008564 33 6 -0.000075966 0.000146503 0.000038502 34 6 0.000126961 0.000339663 0.000004142 35 1 0.000006851 0.000012526 0.000002013 36 1 0.000005722 -0.000000707 -0.000004475 37 1 0.000003269 0.000003577 -0.000000945 38 6 -0.000137284 -0.000112335 -0.000047452 39 1 -0.000001059 -0.000001898 0.000000281 40 1 -0.000003919 0.000002644 0.000001286 41 6 -0.000087516 -0.000258957 -0.000098820 42 1 -0.000002068 -0.000007709 -0.000000103 43 1 -0.000001198 -0.000004601 -0.000006895 44 6 -0.000091702 -0.000227486 0.000033248 45 6 0.000060950 -0.000200740 0.000097971 46 1 0.000002455 -0.000002601 0.000000462 47 6 -0.000229582 -0.000161855 0.000084523 48 1 -0.000000446 0.000003036 0.000004044 49 1 -0.000006858 -0.000002400 0.000000289 50 1 -0.000005056 -0.000002081 0.000002226 51 6 0.000195053 -0.000048567 0.000208157 52 1 0.000000012 0.000007447 0.000018404 53 1 -0.000006035 -0.000003670 -0.000004089 54 17 0.001803944 -0.000198053 -0.000574462 55 7 0.000852822 0.000426829 0.000782760 56 1 -0.000019073 0.000062714 0.000093094 57 1 0.000039998 0.000046498 -0.000130931 58 1 -0.000204374 0.000264238 -0.000693582 59 1 -0.000421889 0.000153619 0.000088500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803944 RMS 0.000313607 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 = 0.17937 NET REACTION COORDINATE UP TO THIS POINT = 11.17979 # 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 -0.548988 -2.375822 -0.934469 2 6 0 -2.873030 0.270843 0.495908 3 6 0 -3.247941 -0.968265 0.847516 4 6 0 -2.500077 -1.692799 1.939307 5 6 0 -1.551905 -2.790269 1.391907 6 6 0 -0.582021 -2.206512 0.406164 7 1 0 -2.081529 0.735738 1.083176 8 1 0 -1.909211 -0.974784 2.517564 9 1 0 -3.196333 -2.167871 2.640489 10 1 0 -1.021848 -3.228059 2.248129 11 1 0 -2.136477 -3.597036 0.943586 12 1 0 0.051192 -1.411077 0.809124 13 6 0 0.357513 -1.540655 -1.794647 14 1 0 1.008630 -2.157895 -2.424829 15 1 0 -0.246512 -0.942225 -2.485729 16 1 0 0.978943 -0.858963 -1.212120 17 6 0 -1.436247 -3.318014 -1.695567 18 1 0 -2.180375 -2.743207 -2.249528 19 1 0 -0.862441 -3.889934 -2.437680 20 1 0 -1.971223 -4.023737 -1.060398 21 6 0 -4.384058 -1.722150 0.216969 22 1 0 -5.200363 -1.845335 0.940011 23 1 0 -4.796655 -1.213729 -0.656095 24 1 0 -4.088261 -2.732722 -0.089044 25 6 0 -3.408415 1.122631 -0.617513 26 1 0 -3.792417 0.499213 -1.431114 27 1 0 -4.264288 1.713311 -0.266123 28 6 0 -2.338465 2.078625 -1.185854 29 1 0 -1.449373 1.498651 -1.450787 30 1 0 -2.721903 2.502234 -2.121559 31 6 0 -0.862334 3.313181 0.460097 32 1 0 -0.740276 4.201720 1.079901 33 6 0 -1.989458 3.222629 -0.264063 34 6 0 -3.020223 4.316833 -0.198040 35 1 0 -3.995418 3.934307 0.121581 36 1 0 -2.729471 5.106845 0.496849 37 1 0 -3.169385 4.769012 -1.184962 38 6 0 0.273129 2.338381 0.548671 39 1 0 0.348758 1.983585 1.585968 40 1 0 0.088836 1.453062 -0.065948 41 6 0 1.625163 2.959179 0.137256 42 1 0 1.595139 3.199296 -0.929094 43 1 0 1.760244 3.905765 0.673385 44 6 0 2.782803 2.043089 0.441058 45 6 0 3.304192 1.274041 -0.535260 46 1 0 2.888657 1.355198 -1.536966 47 6 0 3.274334 2.080562 1.858029 48 1 0 3.808194 3.020019 2.038755 49 1 0 2.432673 2.066267 2.556636 50 1 0 3.942287 1.260215 2.122152 51 6 0 4.458334 0.372083 -0.397007 52 1 0 5.186465 0.480672 -1.198919 53 1 0 4.956941 0.405605 0.567186 54 17 0 3.985948 -1.438257 -0.602300 55 7 0 2.015215 -3.742642 0.444573 56 1 0 2.232375 -4.476407 -0.227420 57 1 0 2.694350 -2.968690 0.336091 58 1 0 2.066292 -4.121469 1.389534 59 1 0 1.043943 -3.345570 0.258228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302181 0.1770280 0.1157299 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2052.1528313506 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000101 0.000025 0.000124 Rot= 1.000000 0.000025 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) = -1298.97451229 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10202317D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057992 -0.000584726 -0.001156744 2 6 -0.000408288 0.000247770 0.000335251 3 6 -0.000214276 0.000173713 0.000059674 4 6 -0.000154682 0.000083869 -0.000033486 5 6 -0.000121369 0.000028477 -0.000159840 6 6 -0.000485332 0.000363169 0.000811612 7 1 -0.000005831 -0.000042360 -0.000055322 8 1 0.000011842 -0.000006154 -0.000007425 9 1 0.000016420 -0.000002664 -0.000004155 10 1 -0.000003236 -0.000003257 -0.000000251 11 1 0.000007916 -0.000006110 0.000005936 12 1 0.000110310 -0.000116775 -0.000021744 13 6 -0.000070603 -0.000314690 -0.000302060 14 1 -0.000061835 0.000059601 0.000009852 15 1 0.000062863 -0.000060148 0.000069264 16 1 0.000076845 0.000043319 0.000030200 17 6 0.003061697 -0.003630076 0.000824305 18 1 -0.001376190 0.001190544 -0.001859672 19 1 -0.001485732 0.001665275 0.001269149 20 1 0.000089265 0.000024511 -0.000016151 21 6 -0.000492867 -0.000380805 -0.000282529 22 1 0.000568663 0.000083399 -0.000547520 23 1 0.000149080 -0.000353944 0.000489981 24 1 -0.000259303 0.000692245 0.000169032 25 6 -0.000544149 0.000412467 0.000453992 26 1 0.000039648 0.000032910 0.000023258 27 1 0.000077737 -0.000055625 -0.000047274 28 6 -0.000405766 0.000137327 0.000165068 29 1 0.000033977 -0.000018544 -0.000018035 30 1 0.000016315 0.000006724 -0.000025569 31 6 -0.000000771 0.000036970 -0.000046850 32 1 -0.000010590 -0.000000656 0.000001247 33 6 -0.000080674 0.000169184 0.000045912 34 6 0.000158495 0.000410073 0.000040215 35 1 0.000029422 -0.000007343 -0.000010722 36 1 -0.000014579 -0.000035284 -0.000021741 37 1 -0.000010216 -0.000014055 -0.000011834 38 6 -0.000146393 -0.000145897 -0.000050925 39 1 0.000004205 0.000006822 0.000000182 40 1 0.000013559 0.000007190 0.000002925 41 6 -0.000094073 -0.000290528 -0.000140717 42 1 0.000001787 0.000013775 0.000014172 43 1 0.000000995 0.000013222 0.000001078 44 6 -0.000100593 -0.000236651 0.000036833 45 6 0.000087634 -0.000198554 0.000089418 46 1 -0.000008032 0.000011872 -0.000000992 47 6 -0.000276788 -0.000201819 0.000100063 48 1 0.000010963 0.000013955 0.000001345 49 1 0.000010088 0.000008612 -0.000006720 50 1 0.000002327 0.000010413 -0.000006885 51 6 0.000210694 0.000041610 0.000296319 52 1 -0.000036520 -0.000043966 0.000000181 53 1 -0.000017651 0.000003177 -0.000018720 54 17 0.001868927 -0.000202352 -0.000694114 55 7 -0.000583279 0.001468676 0.000528473 56 1 0.000232150 -0.000474240 -0.000282820 57 1 -0.000192734 -0.000162201 0.000156801 58 1 -0.000022443 0.000244663 -0.000500513 59 1 0.000672979 -0.000116113 0.000299590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630076 RMS 0.000541567 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 = 0.17730 NET REACTION COORDINATE UP TO THIS POINT = 11.35709 # 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 -0.548785 -2.379463 -0.936009 2 6 0 -2.876961 0.273432 0.498763 3 6 0 -3.249910 -0.966982 0.847726 4 6 0 -2.501755 -1.692199 1.938924 5 6 0 -1.553718 -2.789309 1.390767 6 6 0 -0.585046 -2.204431 0.405165 7 1 0 -2.086722 0.738621 1.087345 8 1 0 -1.910721 -0.974450 2.517328 9 1 0 -3.197874 -2.167497 2.640079 10 1 0 -1.023369 -3.227327 2.246639 11 1 0 -2.138343 -3.595978 0.942397 12 1 0 0.047214 -1.407245 0.806190 13 6 0 0.357245 -1.544548 -1.797332 14 1 0 1.009515 -2.162559 -2.425372 15 1 0 -0.246627 -0.948631 -2.490415 16 1 0 0.977804 -0.860669 -1.215898 17 6 0 -1.431477 -3.327928 -1.693207 18 1 0 -2.175482 -2.754352 -2.263173 19 1 0 -0.860845 -3.890771 -2.433291 20 1 0 -1.967059 -4.033166 -1.060002 21 6 0 -4.384492 -1.721745 0.215370 22 1 0 -5.198404 -1.849489 0.938328 23 1 0 -4.800091 -1.211318 -0.654158 24 1 0 -4.087267 -2.729170 -0.095174 25 6 0 -3.412988 1.126653 -0.613181 26 1 0 -3.801360 0.504719 -1.425775 27 1 0 -4.266000 1.719839 -0.258960 28 6 0 -2.341997 2.080146 -1.184097 29 1 0 -1.454376 1.498170 -1.449940 30 1 0 -2.726138 2.503826 -2.119520 31 6 0 -0.862206 3.313492 0.459781 32 1 0 -0.738157 4.202427 1.078638 33 6 0 -1.989954 3.224316 -0.263558 34 6 0 -3.018432 4.320741 -0.197770 35 1 0 -3.994378 3.940768 0.122472 36 1 0 -2.725504 5.110616 0.496386 37 1 0 -3.166835 4.772643 -1.184983 38 6 0 0.271880 2.337084 0.548295 39 1 0 0.347340 1.982511 1.585676 40 1 0 0.086116 1.451823 -0.065995 41 6 0 1.624364 2.956409 0.136108 42 1 0 1.594555 3.194664 -0.930672 43 1 0 1.759775 3.903921 0.670549 44 6 0 2.781912 2.040757 0.441405 45 6 0 3.305076 1.272191 -0.534347 46 1 0 2.890808 1.352851 -1.536609 47 6 0 3.271838 2.078604 1.858957 48 1 0 3.805899 3.017874 2.040029 49 1 0 2.429244 2.064953 2.556483 50 1 0 3.939011 1.258002 2.124325 51 6 0 4.460291 0.371914 -0.394526 52 1 0 5.190621 0.482821 -1.194112 53 1 0 4.956016 0.404470 0.571231 54 17 0 3.991741 -1.438859 -0.604719 55 7 0 2.016771 -3.735242 0.444805 56 1 0 2.236453 -4.472649 -0.223980 57 1 0 2.694858 -2.960734 0.333901 58 1 0 2.067668 -4.109208 1.390093 59 1 0 1.047577 -3.339524 0.260009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302061 0.1768398 0.1156432 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2051.7703375357 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000108 0.000100 0.000015 Rot= 1.000000 0.000002 0.000014 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97461240 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 0.10131940D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103226 -0.000128503 0.000694000 2 6 -0.000435010 0.000255354 0.000282684 3 6 -0.000194914 0.000122567 0.000026436 4 6 -0.000200912 0.000086147 -0.000002537 5 6 -0.000263459 0.000160560 -0.000031789 6 6 -0.000102868 -0.000001625 -0.000847354 7 1 0.000046283 -0.000020144 -0.000017435 8 1 0.000012887 -0.000004182 0.000002705 9 1 0.000002382 -0.000005630 0.000004033 10 1 0.000026570 -0.000020535 0.000033593 11 1 0.000028932 0.000001927 -0.000012531 12 1 -0.000044808 -0.000066408 0.000011945 13 6 -0.000039624 -0.000479906 -0.000168512 14 1 0.000024316 0.000036847 -0.000052243 15 1 -0.000016786 0.000032943 0.000027320 16 1 -0.000082800 -0.000069120 -0.000029942 17 6 -0.002002346 0.002091969 -0.000638349 18 1 0.001107691 -0.000947917 0.001587467 19 1 0.001670922 -0.001650135 -0.001429788 20 1 -0.000326337 -0.000198763 0.000310608 21 6 -0.000083053 0.000207833 -0.000211122 22 1 -0.000056397 -0.000045106 0.000034177 23 1 0.000043250 -0.000084522 0.000073383 24 1 0.000040865 -0.000010705 -0.000022227 25 6 -0.000574777 0.000452160 0.000470038 26 1 0.000074186 0.000013167 0.000023144 27 1 0.000078433 -0.000069713 -0.000059652 28 6 -0.000406907 0.000121400 0.000186623 29 1 0.000000333 0.000027567 0.000004273 30 1 0.000026464 -0.000011813 -0.000009318 31 6 0.000003852 0.000031182 -0.000059693 32 1 -0.000013946 -0.000009210 0.000006299 33 6 -0.000080770 0.000156028 0.000030705 34 6 0.000201050 0.000441536 -0.000004532 35 1 0.000018056 -0.000025732 -0.000007821 36 1 -0.000027114 -0.000043126 -0.000020650 37 1 -0.000019180 -0.000028453 0.000010941 38 6 -0.000153775 -0.000138398 -0.000051973 39 1 0.000011905 0.000010294 0.000003192 40 1 0.000019552 0.000014057 0.000003246 41 6 -0.000102182 -0.000303250 -0.000162654 42 1 0.000000885 0.000031256 0.000023117 43 1 -0.000001430 0.000004957 0.000008944 44 6 -0.000106843 -0.000242804 0.000024967 45 6 0.000104376 -0.000201480 0.000100556 46 1 -0.000007797 0.000030199 -0.000000696 47 6 -0.000319610 -0.000207956 0.000115217 48 1 0.000015027 0.000012070 -0.000002129 49 1 0.000030669 0.000013681 -0.000011028 50 1 0.000004290 0.000022266 -0.000014519 51 6 0.000233109 -0.000033600 0.000317597 52 1 -0.000036604 -0.000003754 -0.000006850 53 1 -0.000015357 0.000009712 -0.000052760 54 17 0.001841053 -0.000187004 -0.000679130 55 7 0.000829525 0.000902098 -0.000418374 56 1 -0.000228772 0.000294566 0.000183765 57 1 0.000020595 -0.000113070 0.000085722 58 1 0.000179619 -0.000287927 0.000728679 59 1 -0.000649474 0.000056145 -0.000389766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091969 RMS 0.000427199 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 = 0.17178 NET REACTION COORDINATE UP TO THIS POINT = 11.52887 # 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 -0.549407 -2.382012 -0.937132 2 6 0 -2.880465 0.275722 0.501751 3 6 0 -3.251677 -0.965835 0.848450 4 6 0 -2.503140 -1.691625 1.939039 5 6 0 -1.555443 -2.788392 1.389985 6 6 0 -0.587897 -2.203875 0.402845 7 1 0 -2.091326 0.741109 1.091634 8 1 0 -1.912134 -0.974089 2.517714 9 1 0 -3.199252 -2.167301 2.639975 10 1 0 -1.023853 -3.226473 2.245114 11 1 0 -2.140252 -3.595085 0.941942 12 1 0 0.042563 -1.405031 0.802526 13 6 0 0.356932 -1.548627 -1.799372 14 1 0 1.010666 -2.167195 -2.425530 15 1 0 -0.247053 -0.956033 -2.494932 16 1 0 0.975156 -0.862068 -1.219518 17 6 0 -1.428089 -3.334135 -1.696058 18 1 0 -2.169399 -2.769736 -2.268258 19 1 0 -0.842898 -3.912458 -2.426297 20 1 0 -1.966486 -4.035465 -1.057143 21 6 0 -4.384704 -1.721344 0.214227 22 1 0 -5.198446 -1.853555 0.935763 23 1 0 -4.801319 -1.211084 -0.653756 24 1 0 -4.084894 -2.726496 -0.099199 25 6 0 -3.417457 1.130381 -0.608488 26 1 0 -3.810073 0.510059 -1.419905 27 1 0 -4.267561 1.725747 -0.251234 28 6 0 -2.345727 2.081402 -1.182053 29 1 0 -1.459654 1.497729 -1.448806 30 1 0 -2.730791 2.505058 -2.117104 31 6 0 -0.862040 3.313576 0.459371 32 1 0 -0.735900 4.202869 1.077286 33 6 0 -1.990498 3.225767 -0.263018 34 6 0 -3.016581 4.324449 -0.197530 35 1 0 -3.993228 3.947206 0.123556 36 1 0 -2.721405 5.114224 0.495788 37 1 0 -3.164365 4.776119 -1.184939 38 6 0 0.270712 2.335657 0.547801 39 1 0 0.346176 1.981455 1.585311 40 1 0 0.083481 1.450392 -0.066051 41 6 0 1.623572 2.953536 0.134684 42 1 0 1.593844 3.190042 -0.932450 43 1 0 1.759250 3.901881 0.667510 44 6 0 2.781052 2.038358 0.441484 45 6 0 3.306165 1.270348 -0.533656 46 1 0 2.893602 1.351073 -1.536585 47 6 0 3.269216 2.076581 1.859677 48 1 0 3.803796 3.015458 2.041125 49 1 0 2.425651 2.063879 2.556070 50 1 0 3.935198 1.255455 2.126411 51 6 0 4.462382 0.371612 -0.392224 52 1 0 5.195051 0.485387 -1.189257 53 1 0 4.955137 0.403334 0.575053 54 17 0 3.997585 -1.439490 -0.607064 55 7 0 2.017778 -3.726857 0.446919 56 1 0 2.240004 -4.469830 -0.215125 57 1 0 2.694687 -2.952219 0.331260 58 1 0 2.072700 -4.092278 1.397238 59 1 0 1.045606 -3.335541 0.256545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302107 0.1766472 0.1155674 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2051.3902083317 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000043 -0.000018 0.000127 Rot= 1.000000 0.000029 0.000016 -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) = -1298.97469747 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10134549D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174250 -0.000291613 -0.000611649 2 6 -0.000447117 0.000265375 0.000314854 3 6 -0.000266713 0.000180258 0.000025117 4 6 -0.000227327 0.000086779 -0.000029347 5 6 -0.000247529 0.000104395 -0.000176759 6 6 -0.000344185 -0.000044530 -0.000134511 7 1 0.000075089 -0.000007794 -0.000026339 8 1 0.000021596 -0.000004317 0.000006711 9 1 0.000031026 -0.000008616 0.000008853 10 1 0.000012855 -0.000003198 0.000005645 11 1 0.000009417 -0.000029817 0.000036168 12 1 0.000116953 0.000076581 0.000084292 13 6 -0.000107387 -0.000502002 -0.000344736 14 1 -0.000002733 0.000025729 0.000068723 15 1 -0.000064030 0.000138253 -0.000040404 16 1 0.000160476 0.000143315 0.000133179 17 6 0.002629441 -0.003925477 0.000060017 18 1 -0.000427952 0.000657755 -0.000900820 19 1 -0.002033806 0.001897004 0.001812337 20 1 0.000347368 0.000475879 -0.000555984 21 6 0.000253595 0.000123865 -0.000023136 22 1 -0.000244008 -0.000048849 0.000332377 23 1 -0.000140147 0.000330278 -0.000377904 24 1 0.000159353 -0.000403108 -0.000074341 25 6 -0.000516016 0.000495295 0.000574160 26 1 0.000042394 -0.000088615 -0.000081557 27 1 0.000019520 -0.000038718 -0.000047079 28 6 -0.000453353 0.000194895 0.000194382 29 1 0.000071375 -0.000013362 -0.000022919 30 1 0.000037716 -0.000021786 -0.000017689 31 6 -0.000000932 0.000032085 -0.000065612 32 1 -0.000023873 -0.000002280 0.000005632 33 6 -0.000070436 0.000172316 0.000046953 34 6 0.000240468 0.000500414 -0.000002535 35 1 -0.000017317 -0.000059620 -0.000005969 36 1 -0.000029904 -0.000044006 -0.000009917 37 1 -0.000025703 -0.000047067 -0.000000973 38 6 -0.000156063 -0.000146487 -0.000052016 39 1 0.000014383 0.000010571 0.000000254 40 1 0.000026940 0.000011099 -0.000001558 41 6 -0.000113544 -0.000330134 -0.000163197 42 1 0.000005580 0.000044868 0.000002748 43 1 0.000004713 0.000029496 0.000027516 44 6 -0.000103870 -0.000253371 0.000012630 45 6 0.000115049 -0.000171512 0.000116026 46 1 -0.000027294 0.000020136 -0.000012024 47 6 -0.000381461 -0.000241052 0.000135969 48 1 0.000026020 0.000017888 -0.000010337 49 1 0.000045395 0.000023148 -0.000014933 50 1 0.000024371 0.000029738 -0.000020152 51 6 0.000237361 -0.000087571 0.000331257 52 1 -0.000042788 -0.000016796 -0.000034118 53 1 0.000001204 0.000008648 -0.000039229 54 17 0.001855501 -0.000095654 -0.000690945 55 7 0.000194147 0.000392114 0.000647252 56 1 -0.000137761 0.000411370 0.000316943 57 1 0.000013179 0.000125031 -0.000271372 58 1 -0.000391694 0.000131352 -0.000721347 59 1 0.000426707 -0.000228576 0.000281414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925477 RMS 0.000510355 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 = 0.17379 NET REACTION COORDINATE UP TO THIS POINT = 11.70266 # 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 -0.549493 -2.385424 -0.938474 2 6 0 -2.884742 0.278887 0.504956 3 6 0 -3.254288 -0.963998 0.848942 4 6 0 -2.505166 -1.690901 1.938478 5 6 0 -1.557749 -2.787475 1.388461 6 6 0 -0.590553 -2.203101 0.400502 7 1 0 -2.095930 0.744018 1.095563 8 1 0 -1.913754 -0.973916 2.517507 9 1 0 -3.200746 -2.167126 2.639641 10 1 0 -1.025194 -3.224920 2.243440 11 1 0 -2.142562 -3.594905 0.941778 12 1 0 0.036534 -1.400853 0.799424 13 6 0 0.355733 -1.551744 -1.801892 14 1 0 1.011824 -2.170789 -2.425041 15 1 0 -0.248084 -0.961083 -2.499809 16 1 0 0.972419 -0.862703 -1.222240 17 6 0 -1.423675 -3.343551 -1.693848 18 1 0 -2.163954 -2.778350 -2.270203 19 1 0 -0.844885 -3.913577 -2.423580 20 1 0 -1.961793 -4.044515 -1.057611 21 6 0 -4.385201 -1.720807 0.212430 22 1 0 -5.196491 -1.864022 0.937414 23 1 0 -4.807569 -1.203905 -0.650792 24 1 0 -4.079619 -2.723204 -0.110566 25 6 0 -3.421914 1.134310 -0.604552 26 1 0 -3.815649 0.514061 -1.415385 27 1 0 -4.270726 1.730731 -0.246865 28 6 0 -2.349292 2.083218 -1.180100 29 1 0 -1.464342 1.497671 -1.447076 30 1 0 -2.734335 2.506355 -2.115399 31 6 0 -0.862003 3.313977 0.459030 32 1 0 -0.734026 4.203420 1.076352 33 6 0 -1.991086 3.227825 -0.262561 34 6 0 -3.015103 4.328380 -0.197375 35 1 0 -3.992058 3.952446 0.124370 36 1 0 -2.718601 5.118067 0.495306 37 1 0 -3.162901 4.779134 -1.185212 38 6 0 0.269365 2.334382 0.547263 39 1 0 0.344927 1.980384 1.584828 40 1 0 0.080979 1.449224 -0.066371 41 6 0 1.622719 2.950776 0.133666 42 1 0 1.593490 3.186657 -0.933601 43 1 0 1.758845 3.899522 0.665740 44 6 0 2.779889 2.035686 0.441900 45 6 0 3.307137 1.268361 -0.532603 46 1 0 2.896007 1.349192 -1.536147 47 6 0 3.266533 2.074475 1.860635 48 1 0 3.802107 3.013019 2.041466 49 1 0 2.422636 2.063347 2.556542 50 1 0 3.931818 1.253123 2.128378 51 6 0 4.464625 0.371224 -0.390135 52 1 0 5.198400 0.487949 -1.185716 53 1 0 4.955635 0.402325 0.577953 54 17 0 4.003938 -1.440070 -0.609691 55 7 0 2.021331 -3.720654 0.448788 56 1 0 2.240384 -4.464393 -0.211066 57 1 0 2.696676 -2.944318 0.326054 58 1 0 2.075752 -4.081646 1.399308 59 1 0 1.049336 -3.332090 0.259704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301945 0.1764317 0.1154668 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2050.9620728366 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words 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_46773718/Gau-669264.chk" B after Tr= -0.000124 0.000095 0.000048 Rot= 1.000000 0.000003 0.000009 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97480903 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 0.10081663D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124735 -0.000509488 -0.000362710 2 6 -0.000416577 0.000196047 0.000302134 3 6 -0.000195239 0.000098853 0.000091412 4 6 -0.000145812 0.000079441 -0.000018311 5 6 -0.000107282 0.000079605 -0.000110125 6 6 -0.000405248 0.000208535 0.000394843 7 1 0.000014970 -0.000004732 -0.000004869 8 1 0.000009719 -0.000006655 -0.000018832 9 1 0.000017644 0.000012598 -0.000028622 10 1 -0.000019399 -0.000001051 -0.000007138 11 1 0.000020870 0.000002182 -0.000018216 12 1 0.000025741 -0.000036261 -0.000033809 13 6 0.000006231 -0.000326908 -0.000239188 14 1 -0.000003289 0.000066377 -0.000035076 15 1 0.000043157 -0.000045745 0.000114629 16 1 -0.000084887 -0.000062881 -0.000053242 17 6 -0.000522015 0.000591578 0.000576264 18 1 -0.000243059 0.000039036 0.000093509 19 1 0.001200225 -0.001102789 -0.001117862 20 1 -0.000191097 -0.000144894 0.000297554 21 6 -0.000464007 -0.000346092 -0.000264248 22 1 0.000573549 0.000099391 -0.000555122 23 1 0.000153527 -0.000363163 0.000455299 24 1 -0.000261322 0.000708565 0.000190138 25 6 -0.000346952 0.000367048 0.000438266 26 1 -0.000014518 -0.000077423 -0.000104946 27 1 -0.000093866 0.000066398 0.000021925 28 6 -0.000322733 0.000138311 0.000185087 29 1 -0.000001959 0.000026642 0.000000833 30 1 0.000011720 -0.000006346 0.000003993 31 6 -0.000010597 0.000033898 -0.000060836 32 1 -0.000005270 0.000002618 0.000002464 33 6 -0.000053235 0.000138377 0.000038292 34 6 0.000159405 0.000370520 -0.000038110 35 1 -0.000030191 -0.000020994 0.000002166 36 1 -0.000001540 0.000015254 0.000006197 37 1 -0.000006224 -0.000014109 0.000025419 38 6 -0.000144679 -0.000115538 -0.000053854 39 1 -0.000006764 0.000001148 0.000000118 40 1 0.000000346 0.000008298 -0.000002862 41 6 -0.000088495 -0.000296957 -0.000111759 42 1 0.000001476 0.000014315 -0.000014303 43 1 0.000002662 0.000023138 0.000021699 44 6 -0.000094053 -0.000232623 0.000034853 45 6 0.000107894 -0.000186888 0.000085315 46 1 -0.000013326 0.000003624 0.000003865 47 6 -0.000266977 -0.000167916 0.000095073 48 1 -0.000011886 -0.000022060 -0.000000072 49 1 0.000016949 0.000005270 -0.000015595 50 1 0.000008059 0.000005081 0.000002297 51 6 0.000145400 0.000014263 0.000223567 52 1 -0.000009725 -0.000022538 -0.000026748 53 1 0.000011542 -0.000003212 0.000025268 54 17 0.001827411 -0.000149945 -0.000692950 55 7 0.000059270 0.002111279 0.000101460 56 1 0.000275154 -0.000656621 -0.000367949 57 1 -0.000242784 -0.000429085 0.000153511 58 1 0.000136134 -0.000255392 0.000338307 59 1 -0.000128781 0.000080616 0.000031597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111279 RMS 0.000329503 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 = 0.17224 NET REACTION COORDINATE UP TO THIS POINT = 11.87491 # 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 -0.549036 -2.389360 -0.940192 2 6 0 -2.889005 0.281623 0.508321 3 6 0 -3.256199 -0.962719 0.849536 4 6 0 -2.506680 -1.690224 1.938313 5 6 0 -1.559754 -2.786576 1.387602 6 6 0 -0.593848 -2.201659 0.399493 7 1 0 -2.101100 0.747110 1.099947 8 1 0 -1.914690 -0.973592 2.517119 9 1 0 -3.201999 -2.166455 2.639611 10 1 0 -1.026562 -3.224044 2.242080 11 1 0 -2.144293 -3.594202 0.940965 12 1 0 0.031719 -1.397103 0.796189 13 6 0 0.355795 -1.555751 -1.803954 14 1 0 1.014008 -2.173413 -2.425874 15 1 0 -0.248768 -0.967664 -2.503015 16 1 0 0.969832 -0.864290 -1.224757 17 6 0 -1.420210 -3.351238 -1.694386 18 1 0 -2.158671 -2.791068 -2.279460 19 1 0 -0.832925 -3.931008 -2.417139 20 1 0 -1.960533 -4.048476 -1.054562 21 6 0 -4.385347 -1.720410 0.210927 22 1 0 -5.195205 -1.865614 0.933855 23 1 0 -4.808637 -1.203942 -0.650414 24 1 0 -4.079089 -2.719909 -0.113334 25 6 0 -3.426482 1.137798 -0.600507 26 1 0 -3.821725 0.517799 -1.410930 27 1 0 -4.274117 1.735894 -0.242317 28 6 0 -2.352962 2.084736 -1.177861 29 1 0 -1.469172 1.497724 -1.445201 30 1 0 -2.738239 2.507637 -2.113170 31 6 0 -0.861997 3.314370 0.458640 32 1 0 -0.731932 4.204090 1.075189 33 6 0 -1.991855 3.229611 -0.261882 34 6 0 -3.013817 4.332113 -0.197038 35 1 0 -3.991267 3.958003 0.125509 36 1 0 -2.715706 5.121997 0.494800 37 1 0 -3.161497 4.782238 -1.185136 38 6 0 0.267887 2.332984 0.546563 39 1 0 0.343117 1.978734 1.584059 40 1 0 0.078027 1.448230 -0.067205 41 6 0 1.621881 2.947811 0.132804 42 1 0 1.593205 3.183172 -0.934593 43 1 0 1.758386 3.896857 0.664339 44 6 0 2.778876 2.032918 0.442283 45 6 0 3.308112 1.266307 -0.531682 46 1 0 2.898084 1.347012 -1.535687 47 6 0 3.263995 2.072233 1.861539 48 1 0 3.799810 3.010552 2.042407 49 1 0 2.419473 2.061900 2.556602 50 1 0 3.928713 1.250783 2.130421 51 6 0 4.467101 0.371175 -0.388386 52 1 0 5.201999 0.491041 -1.182502 53 1 0 4.956394 0.401724 0.580619 54 17 0 4.011327 -1.440648 -0.612531 55 7 0 2.020414 -3.711920 0.450324 56 1 0 2.243209 -4.460288 -0.205535 57 1 0 2.696134 -2.937992 0.325565 58 1 0 2.076943 -4.070700 1.402056 59 1 0 1.047522 -3.325391 0.260366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301943 0.1762113 0.1153751 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2050.5132636840 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000110 0.000019 0.000084 Rot= 1.000000 0.000018 0.000017 -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) = -1298.97490937 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 0.10060551D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209420 0.000015836 0.001020323 2 6 -0.000361782 0.000246447 0.000261772 3 6 -0.000189125 0.000173979 -0.000002950 4 6 -0.000191392 0.000084874 0.000012538 5 6 -0.000235924 0.000108152 -0.000062403 6 6 -0.000069990 -0.000142511 -0.001443648 7 1 -0.000020320 -0.000005439 0.000007893 8 1 -0.000002549 0.000014277 0.000014808 9 1 -0.000014021 -0.000005611 0.000020023 10 1 0.000014852 -0.000019954 0.000039895 11 1 -0.000007020 0.000013652 0.000000559 12 1 -0.000040651 -0.000054494 0.000003683 13 6 -0.000080556 -0.000303429 -0.000161051 14 1 0.000041554 -0.000091980 -0.000044099 15 1 -0.000025074 0.000072020 -0.000003945 16 1 0.000031457 0.000038100 0.000016855 17 6 0.000877353 -0.001462727 -0.000850514 18 1 0.000359742 -0.000274357 0.000278873 19 1 -0.000728504 0.000722538 0.000734706 20 1 -0.000064577 0.000187261 -0.000104839 21 6 0.000266513 0.000492410 -0.000111999 22 1 -0.000431100 -0.000104184 0.000420775 23 1 -0.000073395 0.000177903 -0.000257897 24 1 0.000211502 -0.000507446 -0.000164058 25 6 -0.000383743 0.000346238 0.000359521 26 1 -0.000026016 -0.000028776 -0.000032460 27 1 -0.000003571 -0.000020658 0.000026140 28 6 -0.000323314 0.000160876 0.000178002 29 1 0.000019891 -0.000017485 -0.000015984 30 1 -0.000002684 -0.000010082 0.000005674 31 6 -0.000009305 0.000042047 -0.000043122 32 1 -0.000003667 -0.000010934 -0.000015408 33 6 -0.000072826 0.000160850 0.000058764 34 6 0.000118971 0.000350632 0.000018429 35 1 -0.000006492 0.000000420 0.000000591 36 1 0.000002710 -0.000017405 -0.000007656 37 1 0.000002756 -0.000008440 -0.000001249 38 6 -0.000147322 -0.000103730 -0.000065848 39 1 -0.000001344 -0.000000936 0.000005456 40 1 0.000004211 0.000003543 -0.000000439 41 6 -0.000088537 -0.000261047 -0.000072583 42 1 -0.000002248 -0.000002100 -0.000014166 43 1 -0.000000103 0.000018855 0.000002058 44 6 -0.000085700 -0.000233526 0.000030464 45 6 0.000067183 -0.000175688 0.000085028 46 1 -0.000006511 -0.000002300 -0.000002536 47 6 -0.000242018 -0.000209529 0.000082407 48 1 0.000010402 0.000020619 0.000007190 49 1 -0.000011875 -0.000002261 0.000002979 50 1 0.000004423 -0.000002694 -0.000001811 51 6 0.000181181 -0.000063169 0.000149729 52 1 0.000004024 0.000004997 0.000003514 53 1 -0.000004076 0.000000274 0.000015914 54 17 0.001771030 -0.000082475 -0.000637426 55 7 0.000431442 -0.000218733 0.000056449 56 1 -0.000338897 0.000474036 0.000224125 57 1 0.000233182 0.000473176 -0.000047413 58 1 -0.000099447 0.000059555 0.000123865 59 1 -0.000049284 -0.000019467 -0.000103495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771030 RMS 0.000301721 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 = 0.17773 NET REACTION COORDINATE UP TO THIS POINT = 12.05263 # 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 -0.550078 -2.392111 -0.940508 2 6 0 -2.893517 0.284877 0.511578 3 6 0 -3.258784 -0.960724 0.850285 4 6 0 -2.508535 -1.689138 1.938097 5 6 0 -1.562092 -2.785596 1.386197 6 6 0 -0.596698 -2.201826 0.396052 7 1 0 -2.107043 0.750847 1.104825 8 1 0 -1.916290 -0.972818 2.517105 9 1 0 -3.203498 -2.165819 2.639538 10 1 0 -1.028068 -3.222957 2.240359 11 1 0 -2.147443 -3.593233 0.940679 12 1 0 0.025974 -1.394800 0.792185 13 6 0 0.354728 -1.559304 -1.805851 14 1 0 1.013920 -2.178523 -2.425840 15 1 0 -0.249618 -0.972700 -2.506567 16 1 0 0.967712 -0.865774 -1.227721 17 6 0 -1.416266 -3.359202 -1.694479 18 1 0 -2.153340 -2.802194 -2.281078 19 1 0 -0.828689 -3.937402 -2.413512 20 1 0 -1.960077 -4.053670 -1.053700 21 6 0 -4.385754 -1.719550 0.209294 22 1 0 -5.194752 -1.874265 0.933557 23 1 0 -4.812495 -1.199875 -0.648918 24 1 0 -4.073995 -2.716615 -0.122229 25 6 0 -3.431360 1.141721 -0.596443 26 1 0 -3.829208 0.522155 -1.406149 27 1 0 -4.277317 1.741339 -0.236541 28 6 0 -2.356864 2.086466 -1.175791 29 1 0 -1.474410 1.497588 -1.443715 30 1 0 -2.742588 2.509065 -2.111013 31 6 0 -0.862090 3.314865 0.458085 32 1 0 -0.729847 4.204936 1.073664 33 6 0 -1.992759 3.231543 -0.261307 34 6 0 -3.012527 4.336108 -0.196819 35 1 0 -3.990669 3.964091 0.126158 36 1 0 -2.712661 5.125785 0.494450 37 1 0 -3.159552 4.785827 -1.185154 38 6 0 0.266232 2.331648 0.545852 39 1 0 0.341111 1.977335 1.583372 40 1 0 0.074922 1.447154 -0.067850 41 6 0 1.620926 2.944687 0.131781 42 1 0 1.592761 3.178841 -0.935954 43 1 0 1.757918 3.894396 0.662166 44 6 0 2.777724 2.029949 0.442679 45 6 0 3.308845 1.263923 -0.530721 46 1 0 2.899887 1.344280 -1.535203 47 6 0 3.261302 2.069802 1.862493 48 1 0 3.796957 3.008174 2.043628 49 1 0 2.416055 2.059720 2.556616 50 1 0 3.925810 1.248513 2.132393 51 6 0 4.469455 0.370877 -0.386436 52 1 0 5.206061 0.494287 -1.178555 53 1 0 4.956429 0.400939 0.583847 54 17 0 4.018872 -1.441275 -0.615396 55 7 0 2.024166 -3.705537 0.452971 56 1 0 2.247768 -4.454311 -0.200663 57 1 0 2.696526 -2.927150 0.325377 58 1 0 2.080425 -4.059182 1.406749 59 1 0 1.050385 -3.323487 0.260689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301956 0.1759595 0.1152665 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2050.0318922291 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000149 0.000072 0.000100 Rot= 1.000000 0.000012 0.000013 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97500593 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10191196D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209941 -0.000691918 -0.001780329 2 6 -0.000346728 0.000235171 0.000287465 3 6 -0.000180002 0.000113356 0.000075043 4 6 -0.000115528 0.000066819 -0.000058644 5 6 -0.000197482 0.000082904 -0.000149866 6 6 -0.000462546 0.000403917 0.001546253 7 1 -0.000022095 -0.000019724 -0.000030883 8 1 0.000005618 -0.000006862 -0.000008217 9 1 0.000013998 0.000001886 -0.000009857 10 1 0.000005035 0.000005553 -0.000030998 11 1 0.000000792 -0.000013282 0.000013444 12 1 0.000044282 -0.000009401 -0.000016922 13 6 -0.000045107 -0.000365755 -0.000200350 14 1 -0.000086140 0.000112624 0.000066341 15 1 0.000018156 -0.000041782 0.000032060 16 1 0.000022234 -0.000038311 -0.000009130 17 6 -0.000120636 -0.000671918 0.001150736 18 1 -0.000410799 0.000351964 -0.000441388 19 1 0.000388465 -0.000453123 -0.000326797 20 1 0.000395821 0.000183322 -0.000305823 21 6 -0.000103065 -0.000394908 -0.000045763 22 1 0.000314366 0.000082889 -0.000270281 23 1 -0.000044416 0.000021126 0.000022381 24 1 -0.000135902 0.000326350 0.000119648 25 6 -0.000454895 0.000310505 0.000322108 26 1 0.000029869 0.000063925 0.000059473 27 1 0.000050429 -0.000022333 -0.000023239 28 6 -0.000326641 0.000109913 0.000156900 29 1 -0.000012347 0.000007522 -0.000001125 30 1 -0.000004419 0.000012324 -0.000011090 31 6 -0.000011894 0.000043024 -0.000039692 32 1 -0.000001194 -0.000010766 -0.000010725 33 6 -0.000079387 0.000149315 0.000048270 34 6 0.000104908 0.000304742 0.000039913 35 1 0.000013530 0.000008024 -0.000001373 36 1 0.000004034 0.000000563 0.000001120 37 1 0.000000256 0.000008336 -0.000022197 38 6 -0.000131321 -0.000108898 -0.000052237 39 1 -0.000001001 0.000003317 -0.000003377 40 1 -0.000002075 0.000003430 0.000003845 41 6 -0.000080478 -0.000232011 -0.000093721 42 1 -0.000002393 -0.000006735 0.000022524 43 1 -0.000001826 -0.000017009 -0.000015236 44 6 -0.000087618 -0.000218006 0.000032508 45 6 0.000068012 -0.000181234 0.000069081 46 1 0.000003383 0.000002446 0.000001263 47 6 -0.000220661 -0.000200891 0.000060702 48 1 0.000003276 0.000016720 0.000003290 49 1 -0.000024318 -0.000005760 0.000017609 50 1 0.000001197 -0.000010940 0.000000475 51 6 0.000209069 -0.000015128 0.000170530 52 1 -0.000030420 -0.000004148 0.000037951 53 1 -0.000019437 -0.000009626 -0.000033837 54 17 0.001699005 -0.000108353 -0.000601238 55 7 0.000233084 0.001467141 0.000376831 56 1 0.000137044 -0.000165976 -0.000074337 57 1 -0.000155474 -0.000424042 -0.000033024 58 1 0.000011730 -0.000085933 -0.000085617 59 1 -0.000069288 0.000035643 0.000049544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780329 RMS 0.000314881 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 = 0.17902 NET REACTION COORDINATE UP TO THIS POINT = 12.23165 # 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 -0.548987 -2.396719 -0.943429 2 6 0 -2.897616 0.287630 0.514725 3 6 0 -3.260704 -0.959321 0.850692 4 6 0 -2.510349 -1.688334 1.937907 5 6 0 -1.564624 -2.784469 1.385204 6 6 0 -0.600262 -2.199509 0.395816 7 1 0 -2.112046 0.753736 1.108886 8 1 0 -1.917422 -0.972479 2.516777 9 1 0 -3.205060 -2.164939 2.639561 10 1 0 -1.029794 -3.222240 2.238691 11 1 0 -2.149614 -3.592242 0.939514 12 1 0 0.020329 -1.389667 0.789286 13 6 0 0.354615 -1.563188 -1.808430 14 1 0 1.015783 -2.180497 -2.427212 15 1 0 -0.250595 -0.978711 -2.509999 16 1 0 0.965701 -0.867886 -1.230377 17 6 0 -1.412744 -3.367702 -1.694255 18 1 0 -2.149199 -2.814732 -2.289145 19 1 0 -0.819973 -3.950762 -2.408321 20 1 0 -1.952887 -4.061453 -1.054100 21 6 0 -4.385793 -1.719161 0.207631 22 1 0 -5.192565 -1.877931 0.931915 23 1 0 -4.815816 -1.196615 -0.647633 24 1 0 -4.072409 -2.713397 -0.127682 25 6 0 -3.435814 1.145366 -0.592436 26 1 0 -3.835259 0.526572 -1.401633 27 1 0 -4.280314 1.746126 -0.231601 28 6 0 -2.360695 2.088257 -1.173669 29 1 0 -1.479517 1.497910 -1.442495 30 1 0 -2.747052 2.510862 -2.108659 31 6 0 -0.862110 3.315265 0.457795 32 1 0 -0.727830 4.205554 1.072571 33 6 0 -1.993572 3.233397 -0.260499 34 6 0 -3.011249 4.339875 -0.196170 35 1 0 -3.989966 3.969695 0.126981 36 1 0 -2.709873 5.129217 0.494763 37 1 0 -3.157612 4.789463 -1.184698 38 6 0 0.264759 2.330326 0.545331 39 1 0 0.339366 1.976026 1.582868 40 1 0 0.071978 1.446067 -0.068268 41 6 0 1.620077 2.941678 0.130885 42 1 0 1.592293 3.174814 -0.937044 43 1 0 1.757550 3.891893 0.660217 44 6 0 2.776711 2.027108 0.443012 45 6 0 3.309684 1.261813 -0.529944 46 1 0 2.901932 1.342215 -1.534912 47 6 0 3.258784 2.067214 1.863359 48 1 0 3.793856 3.005830 2.045037 49 1 0 2.412842 2.056744 2.556642 50 1 0 3.923389 1.246229 2.133919 51 6 0 4.471784 0.370666 -0.384917 52 1 0 5.209649 0.497491 -1.175251 53 1 0 4.956846 0.400178 0.586258 54 17 0 4.025994 -1.441701 -0.618200 55 7 0 2.024643 -3.697307 0.455492 56 1 0 2.245084 -4.448814 -0.195882 57 1 0 2.699062 -2.923379 0.322372 58 1 0 2.082903 -4.049410 1.409630 59 1 0 1.049628 -3.315465 0.263872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301861 0.1757354 0.1151733 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2049.5553451227 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000117 0.000031 0.000058 Rot= 1.000000 0.000009 0.000015 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97509390 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10275899D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381634 0.000343224 0.002413971 2 6 -0.000332708 0.000240346 0.000194528 3 6 -0.000173253 0.000125470 0.000014310 4 6 -0.000169746 0.000085820 0.000043640 5 6 -0.000198761 0.000079336 0.000010302 6 6 0.000058763 -0.000487020 -0.002675862 7 1 -0.000000031 0.000024880 0.000039246 8 1 -0.000014503 0.000008659 0.000010207 9 1 -0.000030005 -0.000002844 0.000016787 10 1 -0.000026051 0.000008790 0.000012218 11 1 -0.000012438 0.000018010 -0.000020164 12 1 -0.000025905 -0.000016988 0.000009516 13 6 -0.000049142 -0.000184839 -0.000108792 14 1 0.000091576 -0.000162731 -0.000139567 15 1 -0.000004189 0.000049979 -0.000024382 16 1 -0.000028109 0.000005914 -0.000008502 17 6 0.001227165 -0.000317802 -0.001553939 18 1 0.000417693 -0.000363890 0.000424501 19 1 -0.000312857 0.000420589 0.000250317 20 1 -0.000828065 -0.000564952 0.000855346 21 6 -0.000050352 0.000442834 -0.000340797 22 1 -0.000207731 -0.000078133 0.000171332 23 1 0.000120757 -0.000141366 0.000141694 24 1 0.000075356 -0.000175328 -0.000102028 25 6 -0.000311809 0.000270468 0.000316771 26 1 -0.000047475 -0.000030621 -0.000015634 27 1 -0.000025363 0.000048811 0.000035614 28 6 -0.000298438 0.000149814 0.000153790 29 1 -0.000000720 -0.000007954 0.000000453 30 1 -0.000005430 0.000005516 0.000005375 31 6 -0.000019980 0.000028075 -0.000045064 32 1 0.000005182 0.000006185 0.000001234 33 6 -0.000079168 0.000135419 0.000043928 34 6 0.000117326 0.000298741 0.000004874 35 1 -0.000021683 0.000001210 0.000014541 36 1 0.000010684 0.000020979 0.000013703 37 1 0.000005780 0.000006544 -0.000003203 38 6 -0.000132539 -0.000105431 -0.000053074 39 1 0.000001141 -0.000000682 0.000002022 40 1 -0.000002474 0.000003645 0.000002787 41 6 -0.000082483 -0.000243027 -0.000078663 42 1 -0.000001319 -0.000006803 -0.000002943 43 1 -0.000000414 -0.000002800 -0.000003805 44 6 -0.000083759 -0.000223064 0.000019858 45 6 0.000059919 -0.000163553 0.000069233 46 1 -0.000000180 -0.000002759 -0.000000957 47 6 -0.000226950 -0.000196159 0.000062080 48 1 -0.000000171 0.000007265 0.000003740 49 1 -0.000016498 -0.000004584 0.000013584 50 1 0.000005857 -0.000016283 0.000003829 51 6 0.000169080 -0.000023264 0.000145111 52 1 0.000004712 0.000000044 0.000005334 53 1 -0.000000159 -0.000002570 0.000019041 54 17 0.001670615 -0.000087845 -0.000612813 55 7 -0.000521051 0.000445094 0.000244834 56 1 0.000060233 -0.000315861 -0.000197687 57 1 0.000246691 0.000507744 0.000069854 58 1 0.000045062 0.000078517 0.000046089 59 1 0.000329951 0.000061230 0.000082285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675862 RMS 0.000384793 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 = 0.17909 NET REACTION COORDINATE UP TO THIS POINT = 12.41074 # 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 -0.550798 -2.397857 -0.942232 2 6 0 -2.901558 0.290497 0.517624 3 6 0 -3.262778 -0.957724 0.851206 4 6 0 -2.511853 -1.687383 1.937655 5 6 0 -1.566472 -2.783574 1.383798 6 6 0 -0.602336 -2.200403 0.391483 7 1 0 -2.118431 0.757796 1.114422 8 1 0 -1.919195 -0.971683 2.517003 9 1 0 -3.206592 -2.164558 2.639073 10 1 0 -1.031008 -3.221045 2.236910 11 1 0 -2.152749 -3.591205 0.939544 12 1 0 0.014496 -1.387207 0.784933 13 6 0 0.353642 -1.566541 -1.810080 14 1 0 1.015245 -2.187524 -2.426360 15 1 0 -0.250536 -0.984216 -2.514700 16 1 0 0.964276 -0.869059 -1.233968 17 6 0 -1.407200 -3.376336 -1.693620 18 1 0 -2.140277 -2.828306 -2.295823 19 1 0 -0.811595 -3.963351 -2.400259 20 1 0 -1.958001 -4.063056 -1.045879 21 6 0 -4.385996 -1.718341 0.205831 22 1 0 -5.191764 -1.885527 0.930593 23 1 0 -4.818367 -1.193800 -0.646239 24 1 0 -4.068255 -2.709779 -0.136168 25 6 0 -3.440380 1.149265 -0.588253 26 1 0 -3.844683 0.531618 -1.396185 27 1 0 -4.282062 1.752955 -0.224213 28 6 0 -2.364406 2.089857 -1.171873 29 1 0 -1.484731 1.497858 -1.441633 30 1 0 -2.751892 2.512652 -2.106271 31 6 0 -0.862136 3.315601 0.457243 32 1 0 -0.725556 4.206337 1.070915 33 6 0 -1.994373 3.235032 -0.259966 34 6 0 -3.009685 4.343790 -0.195820 35 1 0 -3.989318 3.976558 0.128322 36 1 0 -2.705800 5.133058 0.494385 37 1 0 -3.155286 4.793329 -1.184487 38 6 0 0.263270 2.328989 0.544722 39 1 0 0.337548 1.974790 1.582329 40 1 0 0.068822 1.444870 -0.068589 41 6 0 1.619189 2.938615 0.129717 42 1 0 1.591698 3.170032 -0.938610 43 1 0 1.757124 3.889544 0.657599 44 6 0 2.775739 2.024398 0.443227 45 6 0 3.310596 1.259759 -0.529199 46 1 0 2.904201 1.339823 -1.534738 47 6 0 3.256066 2.064631 1.864203 48 1 0 3.790516 3.003359 2.046840 49 1 0 2.409148 2.053587 2.556357 50 1 0 3.920463 1.243701 2.135622 51 6 0 4.473938 0.370344 -0.382945 52 1 0 5.213744 0.500329 -1.171008 53 1 0 4.956555 0.399052 0.589548 54 17 0 4.032340 -1.442094 -0.620497 55 7 0 2.026592 -3.690481 0.456211 56 1 0 2.251405 -4.445912 -0.191027 57 1 0 2.698448 -2.912618 0.319979 58 1 0 2.086696 -4.036410 1.412892 59 1 0 1.053100 -3.311077 0.264477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302033 0.1755384 0.1150838 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2049.2090965703 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000115 0.000048 0.000121 Rot= 1.000000 0.000019 0.000010 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97516618 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10410621D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452417 -0.001164797 -0.003783965 2 6 -0.000357640 0.000246824 0.000346254 3 6 -0.000160457 0.000201280 0.000034741 4 6 -0.000120932 0.000055747 -0.000094803 5 6 -0.000140098 0.000080380 -0.000233114 6 6 -0.000724847 0.000983564 0.003340472 7 1 -0.000007389 -0.000066385 -0.000091444 8 1 0.000025551 -0.000011188 -0.000010882 9 1 0.000049323 -0.000005049 -0.000021428 10 1 0.000047971 -0.000030431 0.000013826 11 1 0.000025114 -0.000020058 0.000038299 12 1 -0.000008669 -0.000148383 -0.000071939 13 6 -0.000009708 -0.000461651 -0.000275459 14 1 -0.000203345 0.000253257 0.000205380 15 1 0.000056021 -0.000088699 0.000115699 16 1 -0.000008128 -0.000041043 -0.000041626 17 6 -0.001374745 -0.001258872 0.001719263 18 1 0.000138515 -0.000028464 0.000027405 19 1 0.000095133 -0.000211323 0.000244064 20 1 0.001344167 0.001079621 -0.001642574 21 6 0.000026004 -0.000375801 -0.000022678 22 1 0.000208817 0.000067763 -0.000192911 23 1 -0.000109703 0.000101370 -0.000080658 24 1 -0.000089370 0.000208098 0.000104733 25 6 -0.000623539 0.000429889 0.000419221 26 1 0.000082638 0.000085830 0.000076245 27 1 0.000169515 -0.000140698 -0.000091877 28 6 -0.000415962 0.000132569 0.000160736 29 1 0.000045343 -0.000019184 -0.000028451 30 1 0.000026651 -0.000003500 -0.000032890 31 6 0.000006235 0.000042941 -0.000036663 32 1 -0.000018953 -0.000008851 -0.000001506 33 6 -0.000085409 0.000171524 0.000057160 34 6 0.000131410 0.000402502 0.000101778 35 1 0.000064098 -0.000005757 -0.000028777 36 1 -0.000029089 -0.000066426 -0.000043308 37 1 -0.000015599 -0.000022878 -0.000012071 38 6 -0.000143075 -0.000139076 -0.000045256 39 1 0.000006349 0.000007551 -0.000002654 40 1 0.000018087 0.000007624 0.000003522 41 6 -0.000089064 -0.000279786 -0.000124384 42 1 0.000002084 0.000019950 0.000014437 43 1 -0.000001354 0.000019510 0.000001102 44 6 -0.000101189 -0.000232297 0.000025539 45 6 0.000081764 -0.000168277 0.000062831 46 1 -0.000009963 0.000015086 0.000001655 47 6 -0.000283407 -0.000266406 0.000090529 48 1 0.000016248 0.000024444 0.000001181 49 1 0.000008997 0.000013398 -0.000002851 50 1 0.000008912 0.000016510 -0.000010229 51 6 0.000207228 0.000025024 0.000223933 52 1 -0.000020659 -0.000029340 -0.000004937 53 1 -0.000016828 0.000012552 -0.000018374 54 17 0.001628303 -0.000139062 -0.000615795 55 7 0.001414802 0.000567246 0.000340880 56 1 -0.000345109 0.000597486 0.000351879 57 1 -0.000150281 -0.000465613 0.000037357 58 1 -0.000042059 0.000107456 -0.000244796 59 1 -0.000681130 -0.000077699 -0.000251820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003783965 RMS 0.000535835 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 = 0.17658 NET REACTION COORDINATE UP TO THIS POINT = 12.58733 # 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 -0.549044 -2.403370 -0.946370 2 6 0 -2.905237 0.293014 0.520542 3 6 0 -3.264508 -0.956353 0.851513 4 6 0 -2.513453 -1.686860 1.937411 5 6 0 -1.568552 -2.782645 1.382908 6 6 0 -0.606394 -2.197429 0.391967 7 1 0 -2.123229 0.760423 1.118416 8 1 0 -1.920233 -0.971586 2.516728 9 1 0 -3.207936 -2.164073 2.638880 10 1 0 -1.031987 -3.220424 2.235378 11 1 0 -2.154356 -3.590464 0.938445 12 1 0 0.009903 -1.383278 0.781893 13 6 0 0.353654 -1.570764 -1.813065 14 1 0 1.016198 -2.189579 -2.428701 15 1 0 -0.251812 -0.990637 -2.517545 16 1 0 0.962282 -0.871596 -1.237589 17 6 0 -1.405242 -3.383357 -1.693398 18 1 0 -2.137316 -2.839725 -2.298341 19 1 0 -0.804778 -3.972144 -2.395307 20 1 0 -1.947487 -4.072305 -1.052421 21 6 0 -4.385568 -1.718399 0.203760 22 1 0 -5.190014 -1.891064 0.927599 23 1 0 -4.820911 -1.191563 -0.645546 24 1 0 -4.064952 -2.706711 -0.142557 25 6 0 -3.444868 1.153337 -0.583700 26 1 0 -3.853870 0.537474 -1.390489 27 1 0 -4.283339 1.759255 -0.216415 28 6 0 -2.368020 2.091450 -1.170037 29 1 0 -1.489838 1.497561 -1.441015 30 1 0 -2.756345 2.514316 -2.104100 31 6 0 -0.861972 3.315862 0.456968 32 1 0 -0.723420 4.206956 1.069653 33 6 0 -1.994871 3.236704 -0.259332 34 6 0 -3.007910 4.347590 -0.195200 35 1 0 -3.988053 3.982911 0.130011 36 1 0 -2.701604 5.136822 0.493950 37 1 0 -3.153236 4.796591 -1.184222 38 6 0 0.262033 2.327652 0.544306 39 1 0 0.336086 1.973529 1.581933 40 1 0 0.066087 1.443700 -0.068813 41 6 0 1.618414 2.935775 0.128574 42 1 0 1.591073 3.165434 -0.940158 43 1 0 1.756703 3.887603 0.654804 44 6 0 2.774872 2.021910 0.443360 45 6 0 3.311538 1.258052 -0.528700 46 1 0 2.906476 1.338018 -1.534774 47 6 0 3.253410 2.061970 1.864986 48 1 0 3.787152 3.000854 2.048803 49 1 0 2.405441 2.050296 2.555872 50 1 0 3.917680 1.241193 2.137163 51 6 0 4.475857 0.370124 -0.381041 52 1 0 5.217899 0.502499 -1.166653 53 1 0 4.955574 0.397979 0.593015 54 17 0 4.037606 -1.442541 -0.622982 55 7 0 2.029795 -3.682717 0.459455 56 1 0 2.250658 -4.440704 -0.183877 57 1 0 2.701744 -2.906731 0.318291 58 1 0 2.089538 -4.022303 1.417998 59 1 0 1.052645 -3.306470 0.263920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301884 0.1753467 0.1150055 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2048.7973272955 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000073 0.000040 0.000060 Rot= 1.000000 0.000006 0.000015 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97524874 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 0.10404817D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000536940 0.000636935 0.003534980 2 6 -0.000404107 0.000298585 0.000227924 3 6 -0.000231922 -0.000013725 0.000028081 4 6 -0.000223802 0.000123960 0.000050639 5 6 -0.000326674 0.000125690 0.000077025 6 6 0.000242665 -0.000882575 -0.003562596 7 1 0.000071915 -0.000012831 -0.000010783 8 1 -0.000000612 -0.000006591 0.000007778 9 1 -0.000031381 -0.000001831 0.000030278 10 1 -0.000035928 0.000015582 0.000004105 11 1 0.000028651 0.000001395 -0.000038794 12 1 0.000104947 0.000233608 0.000170719 13 6 -0.000145667 -0.000452184 -0.000226995 14 1 0.000212391 -0.000120868 -0.000175833 15 1 -0.000117595 0.000165665 -0.000165133 16 1 0.000088670 0.000092597 0.000136325 17 6 0.002395439 -0.000429248 -0.001360573 18 1 -0.000400139 0.000302012 -0.000413924 19 1 -0.000183318 0.000253493 -0.000216113 20 1 -0.001317839 -0.001100032 0.001654324 21 6 0.000112703 0.000184871 -0.000253542 22 1 -0.000092681 -0.000022763 0.000172998 23 1 -0.000007406 0.000048425 -0.000057394 24 1 0.000052806 -0.000134925 -0.000028678 25 6 -0.000548296 0.000419185 0.000444317 26 1 0.000114720 0.000036671 0.000049261 27 1 0.000087897 -0.000077766 -0.000080003 28 6 -0.000404986 0.000120597 0.000174742 29 1 -0.000004305 0.000031949 0.000016173 30 1 0.000030617 -0.000012748 -0.000005013 31 6 0.000001828 0.000025717 -0.000061308 32 1 -0.000015239 -0.000009238 0.000015591 33 6 -0.000084110 0.000146666 0.000032489 34 6 0.000188488 0.000428303 0.000011760 35 1 0.000026258 -0.000031588 -0.000013734 36 1 -0.000039337 -0.000060946 -0.000030942 37 1 -0.000021874 -0.000035138 0.000024461 38 6 -0.000149397 -0.000131194 -0.000064333 39 1 0.000018022 0.000011663 0.000009508 40 1 0.000024559 0.000014677 0.000004798 41 6 -0.000101130 -0.000286840 -0.000154391 42 1 0.000001854 0.000035439 0.000031373 43 1 0.000001276 -0.000000127 0.000010054 44 6 -0.000095128 -0.000244751 0.000003209 45 6 0.000105705 -0.000157291 0.000078957 46 1 -0.000012056 0.000027096 -0.000000449 47 6 -0.000342500 -0.000267864 0.000100077 48 1 0.000024068 0.000025873 -0.000009034 49 1 0.000029672 0.000018373 0.000002502 50 1 0.000016521 0.000021030 -0.000015038 51 6 0.000241587 -0.000059818 0.000288700 52 1 -0.000055484 -0.000012039 -0.000003263 53 1 -0.000021598 0.000003004 -0.000087219 54 17 0.001658785 -0.000031229 -0.000635572 55 7 -0.001073378 0.001387803 0.000263453 56 1 0.000354309 -0.000431814 -0.000157451 57 1 0.000015638 -0.000002259 -0.000108081 58 1 0.000010131 -0.000157105 -0.000031844 59 1 0.000762708 -0.000049535 0.000311429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003562596 RMS 0.000538025 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 = 0.17226 NET REACTION COORDINATE UP TO THIS POINT = 12.75958 # 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 -0.551215 -2.403712 -0.944608 2 6 0 -2.908623 0.295472 0.523254 3 6 0 -3.266098 -0.955322 0.851665 4 6 0 -2.514834 -1.686099 1.937048 5 6 0 -1.570228 -2.781822 1.381813 6 6 0 -0.607548 -2.198251 0.388231 7 1 0 -2.127435 0.762718 1.122305 8 1 0 -1.921593 -0.971085 2.516620 9 1 0 -3.209418 -2.163479 2.638479 10 1 0 -1.033384 -3.219457 2.234003 11 1 0 -2.156329 -3.589758 0.937979 12 1 0 0.003536 -1.378877 0.778349 13 6 0 0.351973 -1.573513 -1.814939 14 1 0 1.017007 -2.193950 -2.427728 15 1 0 -0.253326 -0.996720 -2.523278 16 1 0 0.959368 -0.871285 -1.240992 17 6 0 -1.398800 -3.392251 -1.693312 18 1 0 -2.129114 -2.855341 -2.311983 19 1 0 -0.793231 -3.985659 -2.387335 20 1 0 -1.950047 -4.075996 -1.044858 21 6 0 -4.385379 -1.717758 0.201852 22 1 0 -5.186447 -1.900165 0.928626 23 1 0 -4.826684 -1.185076 -0.642231 24 1 0 -4.060570 -2.702576 -0.153564 25 6 0 -3.448964 1.157097 -0.579452 26 1 0 -3.860210 0.542714 -1.385382 27 1 0 -4.285289 1.764099 -0.210306 28 6 0 -2.371746 2.093145 -1.168012 29 1 0 -1.495038 1.497710 -1.439799 30 1 0 -2.760941 2.515960 -2.101719 31 6 0 -0.861848 3.316087 0.456560 32 1 0 -0.721310 4.207257 1.068642 33 6 0 -1.995438 3.238465 -0.258811 34 6 0 -3.006287 4.351256 -0.194823 35 1 0 -3.986690 3.988565 0.131260 36 1 0 -2.698220 5.140206 0.493637 37 1 0 -3.151531 4.799970 -1.183917 38 6 0 0.260810 2.326339 0.543686 39 1 0 0.334892 1.972419 1.581396 40 1 0 0.063527 1.442506 -0.069157 41 6 0 1.617633 2.932974 0.127304 42 1 0 1.590505 3.161392 -0.941631 43 1 0 1.756344 3.885350 0.652321 44 6 0 2.773927 2.019370 0.443412 45 6 0 3.312671 1.256379 -0.528150 46 1 0 2.909330 1.336763 -1.534876 47 6 0 3.250619 2.059348 1.865692 48 1 0 3.783591 2.998472 2.050502 49 1 0 2.401909 2.046758 2.555609 50 1 0 3.915053 1.238883 2.138331 51 6 0 4.477936 0.369737 -0.379307 52 1 0 5.221488 0.504917 -1.162909 53 1 0 4.955510 0.396837 0.595630 54 17 0 4.043175 -1.442780 -0.625189 55 7 0 2.029934 -3.675934 0.460950 56 1 0 2.251480 -4.439746 -0.176766 57 1 0 2.703155 -2.901980 0.311978 58 1 0 2.093419 -4.009366 1.421957 59 1 0 1.055453 -3.299675 0.267376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301924 0.1751851 0.1149313 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2048.4871824021 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000078 0.000008 0.000077 Rot= 1.000000 0.000016 0.000011 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97533173 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10441465D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332991 -0.001102119 -0.003482367 2 6 -0.000425208 0.000070721 0.000311924 3 6 -0.000107299 0.000375328 -0.000009295 4 6 -0.000096559 0.000028208 -0.000107936 5 6 -0.000038849 0.000049501 -0.000279606 6 6 -0.000787240 0.000986748 0.002738675 7 1 0.000066934 0.000013852 0.000003087 8 1 0.000017749 0.000009610 0.000001068 9 1 0.000045925 -0.000014967 -0.000019945 10 1 0.000052801 -0.000030952 0.000031933 11 1 -0.000007548 -0.000017095 0.000044139 12 1 -0.000019279 -0.000311161 -0.000120159 13 6 -0.000090431 -0.000200976 -0.000212248 14 1 -0.000182717 0.000065184 0.000201132 15 1 0.000110612 -0.000045933 0.000178876 16 1 -0.000068402 0.000004380 -0.000069332 17 6 -0.001082498 -0.001001734 0.000334183 18 1 0.000940497 -0.000442203 0.000942788 19 1 -0.000110140 0.000141813 0.000407061 20 1 0.000714077 0.000826876 -0.001063347 21 6 -0.000451020 -0.000045305 -0.000483699 22 1 0.000325452 0.000052773 -0.000373779 23 1 0.000270313 -0.000470292 0.000554363 24 1 -0.000203263 0.000450255 0.000118187 25 6 -0.000290304 0.000422251 0.000557848 26 1 -0.000048769 -0.000203333 -0.000209946 27 1 -0.000102189 0.000083418 0.000014015 28 6 -0.000374708 0.000219198 0.000182402 29 1 0.000072935 -0.000012816 -0.000024922 30 1 0.000036446 -0.000015607 -0.000018849 31 6 -0.000006331 0.000024533 -0.000060679 32 1 -0.000017517 0.000017475 0.000012753 33 6 -0.000052237 0.000139806 0.000047785 34 6 0.000217919 0.000410058 0.000010216 35 1 -0.000082461 -0.000067159 0.000009176 36 1 -0.000004706 0.000014926 0.000023870 37 1 -0.000013314 -0.000030829 -0.000016474 38 6 -0.000148442 -0.000139228 -0.000049169 39 1 0.000005894 0.000010835 -0.000002135 40 1 0.000018541 0.000005108 -0.000002845 41 6 -0.000092967 -0.000316754 -0.000131651 42 1 0.000006606 0.000040206 -0.000011687 43 1 0.000003513 0.000038687 0.000033124 44 6 -0.000095204 -0.000234409 0.000017975 45 6 0.000126770 -0.000155403 0.000063526 46 1 -0.000024496 0.000010643 -0.000000391 47 6 -0.000342252 -0.000288398 0.000090479 48 1 0.000020241 0.000024911 -0.000011540 49 1 0.000016700 0.000031335 0.000005386 50 1 0.000033922 0.000014546 -0.000006101 51 6 0.000147926 0.000033984 0.000242425 52 1 -0.000019171 -0.000035559 -0.000059889 53 1 0.000020723 0.000010534 0.000029777 54 17 0.001640322 -0.000116653 -0.000675420 55 7 0.001082615 0.000338159 0.000555353 56 1 -0.000270576 0.000213482 0.000151916 57 1 -0.000086587 -0.000002275 0.000093865 58 1 -0.000076460 0.000126291 -0.000346060 59 1 -0.000509282 -0.000004478 -0.000159834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003482367 RMS 0.000468550 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 = 0.17264 NET REACTION COORDINATE UP TO THIS POINT = 12.93222 # 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 -0.549115 -2.409363 -0.948345 2 6 0 -2.912886 0.298588 0.526721 3 6 0 -3.268398 -0.953241 0.852347 4 6 0 -2.516519 -1.685452 1.936680 5 6 0 -1.572192 -2.780855 1.380528 6 6 0 -0.611389 -2.195888 0.387301 7 1 0 -2.132345 0.765977 1.126711 8 1 0 -1.922938 -0.970913 2.516578 9 1 0 -3.210637 -2.163456 2.638143 10 1 0 -1.034010 -3.218188 2.232259 11 1 0 -2.158244 -3.589240 0.937467 12 1 0 -0.000918 -1.375833 0.774929 13 6 0 0.351917 -1.577103 -1.817413 14 1 0 1.017742 -2.197050 -2.428947 15 1 0 -0.253870 -1.001715 -2.525846 16 1 0 0.957257 -0.873183 -1.243781 17 6 0 -1.395292 -3.400622 -1.692734 18 1 0 -2.121859 -2.863801 -2.307934 19 1 0 -0.789819 -3.995144 -2.383302 20 1 0 -1.945830 -4.082181 -1.044924 21 6 0 -4.385697 -1.717149 0.200078 22 1 0 -5.187582 -1.901190 0.922849 23 1 0 -4.824701 -1.188472 -0.643992 24 1 0 -4.059272 -2.699742 -0.154546 25 6 0 -3.453508 1.160929 -0.575295 26 1 0 -3.866945 0.546400 -1.380544 27 1 0 -4.288273 1.769953 -0.205349 28 6 0 -2.375340 2.094917 -1.165946 29 1 0 -1.499685 1.497815 -1.438031 30 1 0 -2.764575 2.517405 -2.099800 31 6 0 -0.861885 3.316504 0.456272 32 1 0 -0.719355 4.207904 1.067676 33 6 0 -1.996202 3.240404 -0.258112 34 6 0 -3.004990 4.355135 -0.194248 35 1 0 -3.985847 3.994145 0.132979 36 1 0 -2.695093 5.144338 0.493217 37 1 0 -3.150410 4.802824 -1.183838 38 6 0 0.259313 2.324987 0.543082 39 1 0 0.333277 1.971078 1.580786 40 1 0 0.060719 1.441396 -0.069703 41 6 0 1.616719 2.930083 0.126424 42 1 0 1.590168 3.158101 -0.942608 43 1 0 1.755874 3.882751 0.650915 44 6 0 2.772724 2.016553 0.443756 45 6 0 3.313694 1.254631 -0.527412 46 1 0 2.911661 1.335204 -1.534659 47 6 0 3.247740 2.056687 1.866608 48 1 0 3.780356 2.996104 2.051496 49 1 0 2.398536 2.044257 2.555922 50 1 0 3.912477 1.236673 2.139969 51 6 0 4.480246 0.369799 -0.377676 52 1 0 5.224669 0.507503 -1.160051 53 1 0 4.956263 0.396251 0.598067 54 17 0 4.049672 -1.443264 -0.628067 55 7 0 2.031683 -3.669097 0.463699 56 1 0 2.252809 -4.435613 -0.170321 57 1 0 2.703629 -2.894298 0.311976 58 1 0 2.093674 -3.997507 1.425547 59 1 0 1.055724 -3.295399 0.267077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301724 0.1749695 0.1148358 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2048.0430460594 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000116 0.000054 0.000120 Rot= 1.000000 0.000015 0.000013 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97542570 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 0.10430418D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193762 0.000211713 0.002182118 2 6 -0.000305370 0.000337042 0.000233026 3 6 -0.000238522 -0.000091675 0.000042810 4 6 -0.000211021 0.000098150 0.000027865 5 6 -0.000191783 0.000156760 -0.000033329 6 6 -0.000058989 -0.000498608 -0.002042508 7 1 0.000001850 -0.000013400 -0.000014961 8 1 -0.000000352 -0.000012036 -0.000004959 9 1 0.000001131 0.000022546 -0.000015137 10 1 -0.000031044 0.000008430 0.000001440 11 1 0.000026801 0.000009777 -0.000014052 12 1 0.000004326 0.000113830 0.000028995 13 6 0.000020888 -0.000464968 -0.000335866 14 1 0.000119922 0.000058833 -0.000090240 15 1 -0.000060609 0.000050691 -0.000054255 16 1 0.000026845 0.000019768 0.000053522 17 6 0.000873101 -0.001029728 0.001339474 18 1 -0.001064378 0.000583914 -0.001029622 19 1 0.000334788 -0.000324292 -0.000486383 20 1 0.000067469 0.000101695 -0.000027192 21 6 0.000735170 0.000047037 0.000334990 22 1 -0.000418142 -0.000050087 0.000502347 23 1 -0.000456504 0.000737133 -0.000853960 24 1 0.000269498 -0.000639621 -0.000120441 25 6 -0.000401757 0.000365771 0.000358517 26 1 0.000026814 -0.000006403 -0.000018917 27 1 -0.000010175 -0.000033524 -0.000009744 28 6 -0.000308840 0.000126637 0.000180342 29 1 -0.000002686 0.000020003 -0.000000314 30 1 0.000008920 -0.000015564 0.000005603 31 6 -0.000011243 0.000031462 -0.000048690 32 1 -0.000011056 -0.000018833 -0.000011824 33 6 -0.000057997 0.000148371 0.000058114 34 6 0.000119629 0.000337575 0.000016235 35 1 0.000015615 -0.000006810 -0.000014788 36 1 -0.000013137 -0.000026212 -0.000016892 37 1 -0.000005824 -0.000017768 0.000027806 38 6 -0.000142112 -0.000099299 -0.000061291 39 1 -0.000002896 0.000000544 0.000003822 40 1 0.000003456 0.000012080 0.000001230 41 6 -0.000087981 -0.000273444 -0.000077596 42 1 -0.000001688 0.000010903 -0.000017028 43 1 0.000001039 0.000023779 0.000017778 44 6 -0.000081386 -0.000234264 0.000015587 45 6 0.000090714 -0.000152943 0.000070159 46 1 -0.000011501 0.000005146 0.000002824 47 6 -0.000258999 -0.000209179 0.000091010 48 1 -0.000001717 -0.000017704 0.000000205 49 1 0.000019339 0.000005894 -0.000017417 50 1 0.000000082 0.000010057 -0.000001990 51 6 0.000146723 -0.000060360 0.000129514 52 1 -0.000000082 0.000002966 -0.000016521 53 1 0.000003835 -0.000003575 0.000015386 54 17 0.001586675 -0.000035216 -0.000591394 55 7 0.000171062 0.001042005 -0.000078792 56 1 0.000047187 0.000041421 0.000012159 57 1 -0.000041593 -0.000200681 -0.000004216 58 1 0.000053084 -0.000167029 0.000369423 59 1 -0.000092819 -0.000038712 -0.000011985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182118 RMS 0.000376686 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 = 0.17354 NET REACTION COORDINATE UP TO THIS POINT = 13.10576 # 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 -0.550785 -2.410824 -0.947741 2 6 0 -2.916776 0.301345 0.529654 3 6 0 -3.269998 -0.952218 0.852355 4 6 0 -2.518008 -1.684715 1.936143 5 6 0 -1.574108 -2.780013 1.379385 6 6 0 -0.613896 -2.196351 0.384561 7 1 0 -2.138163 0.769529 1.131741 8 1 0 -1.924310 -0.970464 2.516211 9 1 0 -3.212191 -2.162791 2.637382 10 1 0 -1.035366 -3.216991 2.230846 11 1 0 -2.160445 -3.588670 0.937256 12 1 0 -0.006266 -1.373374 0.770825 13 6 0 0.350817 -1.580607 -1.819761 14 1 0 1.019392 -2.200035 -2.429135 15 1 0 -0.255699 -1.008637 -2.530598 16 1 0 0.953572 -0.873285 -1.247408 17 6 0 -1.391985 -3.407454 -1.691210 18 1 0 -2.117046 -2.878053 -2.324054 19 1 0 -0.777190 -4.008602 -2.373092 20 1 0 -1.943990 -4.086249 -1.044232 21 6 0 -4.384779 -1.717121 0.197659 22 1 0 -5.183199 -1.913471 0.924635 23 1 0 -4.833050 -1.178506 -0.640498 24 1 0 -4.052321 -2.696156 -0.168535 25 6 0 -3.457846 1.164649 -0.571349 26 1 0 -3.873803 0.550899 -1.375844 27 1 0 -4.290836 1.775362 -0.199863 28 6 0 -2.378894 2.096567 -1.163830 29 1 0 -1.504578 1.497957 -1.436385 30 1 0 -2.768668 2.518931 -2.097482 31 6 0 -0.861805 3.316788 0.455806 32 1 0 -0.717150 4.208410 1.066339 33 6 0 -1.996899 3.242117 -0.257441 34 6 0 -3.003530 4.358794 -0.193750 35 1 0 -3.984812 4.000157 0.134780 36 1 0 -2.691456 5.148221 0.492541 37 1 0 -3.149043 4.805844 -1.183556 38 6 0 0.257864 2.323534 0.542284 39 1 0 0.331319 1.969168 1.579869 40 1 0 0.057664 1.440461 -0.070732 41 6 0 1.615953 2.927014 0.125582 42 1 0 1.589866 3.154365 -0.943627 43 1 0 1.755514 3.879947 0.649515 44 6 0 2.771817 2.013634 0.443953 45 6 0 3.314777 1.252691 -0.526835 46 1 0 2.913987 1.333405 -1.534548 47 6 0 3.245028 2.053745 1.867422 48 1 0 3.777270 2.993125 2.053088 49 1 0 2.394906 2.041157 2.555619 50 1 0 3.909426 1.233713 2.141664 51 6 0 4.482532 0.369471 -0.376371 52 1 0 5.228230 0.510339 -1.157048 53 1 0 4.956779 0.395270 0.600314 54 17 0 4.055997 -1.443580 -0.630620 55 7 0 2.033345 -3.661312 0.466311 56 1 0 2.255727 -4.431869 -0.162293 57 1 0 2.704803 -2.887353 0.309608 58 1 0 2.097541 -3.983063 1.431237 59 1 0 1.055403 -3.291551 0.267724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301969 0.1747761 0.1147559 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2047.6701033255 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000088 0.000023 0.000047 Rot= 1.000000 0.000009 0.000016 -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) = -1298.97549420 A.U. after 11 cycles NFock= 11 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 0.10364383D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004066 -0.000598691 -0.001752562 2 6 -0.000384651 0.000125382 0.000333684 3 6 -0.000077692 0.000326863 0.000011788 4 6 -0.000102870 0.000094027 -0.000041003 5 6 -0.000228181 -0.000005202 -0.000089649 6 6 -0.000288371 0.000560480 0.001172612 7 1 -0.000029862 -0.000067064 -0.000063636 8 1 0.000015261 0.000006772 0.000003449 9 1 0.000001332 -0.000020962 0.000024265 10 1 0.000028415 -0.000022302 0.000012206 11 1 0.000000201 -0.000010044 0.000010773 12 1 0.000085307 0.000003704 0.000098610 13 6 -0.000262534 -0.000215770 -0.000060852 14 1 -0.000079290 -0.000056452 0.000114772 15 1 0.000028303 0.000006657 0.000029704 16 1 0.000040962 0.000026074 0.000003808 17 6 0.000682244 -0.000479731 -0.002585502 18 1 0.001302715 -0.000838481 0.001343744 19 1 -0.000787106 0.000818382 0.000714109 20 1 -0.000661407 -0.000283880 0.000575324 21 6 -0.000899840 0.000034429 -0.000926027 22 1 0.000639921 0.000128401 -0.000615636 23 1 0.000620249 -0.000963733 0.001114587 24 1 -0.000395191 0.000839342 0.000202017 25 6 -0.000445597 0.000364422 0.000398543 26 1 0.000048093 0.000008655 -0.000028426 27 1 0.000044244 -0.000070948 -0.000018915 28 6 -0.000361376 0.000153981 0.000161480 29 1 0.000053895 -0.000028641 -0.000037529 30 1 0.000014624 -0.000008750 -0.000015970 31 6 0.000001046 0.000041452 -0.000037426 32 1 -0.000008900 -0.000000584 -0.000000491 33 6 -0.000077880 0.000168830 0.000069003 34 6 0.000123757 0.000378747 0.000071425 35 1 0.000018554 -0.000020489 -0.000013458 36 1 -0.000018520 -0.000053304 -0.000020708 37 1 -0.000005465 -0.000019494 -0.000012650 38 6 -0.000147010 -0.000131115 -0.000066619 39 1 0.000008497 0.000006897 0.000006691 40 1 0.000022665 0.000005010 0.000001861 41 6 -0.000089315 -0.000265782 -0.000088405 42 1 0.000000630 0.000013654 0.000000569 43 1 0.000003278 0.000034912 0.000002793 44 6 -0.000096941 -0.000231104 0.000029899 45 6 0.000067094 -0.000147847 0.000055700 46 1 -0.000017643 0.000006629 -0.000010501 47 6 -0.000286046 -0.000281430 0.000105671 48 1 0.000027113 0.000022183 0.000008715 49 1 0.000029226 0.000009639 -0.000020509 50 1 0.000002759 0.000022950 -0.000013341 51 6 0.000198374 -0.000022900 0.000160000 52 1 -0.000017581 -0.000023214 -0.000000024 53 1 -0.000013095 0.000006073 -0.000009367 54 17 0.001563775 -0.000040761 -0.000604182 55 7 -0.000293590 0.000666285 0.000634236 56 1 0.000049744 -0.000016886 0.000006846 57 1 -0.000044760 0.000092627 -0.000142640 58 1 -0.000123092 0.000017739 -0.000374034 59 1 0.000525596 -0.000065633 0.000171178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585502 RMS 0.000422673 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 = 0.17723 NET REACTION COORDINATE UP TO THIS POINT = 13.28299 # 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 -0.549955 -2.415303 -0.949819 2 6 0 -2.920715 0.304110 0.532774 3 6 0 -3.271801 -0.950515 0.852834 4 6 0 -2.519507 -1.683760 1.936011 5 6 0 -1.576057 -2.779044 1.378441 6 6 0 -0.616699 -2.194476 0.382986 7 1 0 -2.142781 0.772076 1.135553 8 1 0 -1.925220 -0.969902 2.515990 9 1 0 -3.213415 -2.161936 2.637515 10 1 0 -1.036524 -3.216188 2.229416 11 1 0 -2.162357 -3.587809 0.936493 12 1 0 -0.012150 -1.368117 0.767799 13 6 0 0.349841 -1.583839 -1.821658 14 1 0 1.019848 -2.203558 -2.429069 15 1 0 -0.256978 -1.013809 -2.533878 16 1 0 0.951539 -0.874734 -1.249968 17 6 0 -1.386019 -3.417183 -1.692811 18 1 0 -2.108915 -2.890402 -2.321646 19 1 0 -0.773189 -4.017080 -2.371327 20 1 0 -1.943271 -4.092044 -1.041552 21 6 0 -4.385171 -1.715846 0.195981 22 1 0 -5.182710 -1.912890 0.920255 23 1 0 -4.831132 -1.180987 -0.641294 24 1 0 -4.052712 -2.692501 -0.169927 25 6 0 -3.462291 1.168255 -0.567268 26 1 0 -3.879181 0.555224 -1.371569 27 1 0 -4.294230 1.779161 -0.194843 28 6 0 -2.382856 2.098477 -1.161574 29 1 0 -1.509845 1.498181 -1.435207 30 1 0 -2.773303 2.520665 -2.095021 31 6 0 -0.861749 3.317278 0.455503 32 1 0 -0.714934 4.209133 1.065232 33 6 0 -1.997668 3.244137 -0.256590 34 6 0 -3.002225 4.362658 -0.193031 35 1 0 -3.983862 4.005495 0.135555 36 1 0 -2.688846 5.151508 0.492987 37 1 0 -3.147236 4.809504 -1.182952 38 6 0 0.256391 2.322215 0.541616 39 1 0 0.329616 1.967617 1.579147 40 1 0 0.054888 1.439534 -0.071533 41 6 0 1.615079 2.924114 0.124619 42 1 0 1.589418 3.150468 -0.944849 43 1 0 1.755156 3.877661 0.647508 44 6 0 2.770726 2.010824 0.444146 45 6 0 3.315538 1.250773 -0.526315 46 1 0 2.915840 1.331509 -1.534490 47 6 0 3.242357 2.050753 1.868186 48 1 0 3.774652 2.989981 2.054664 49 1 0 2.391548 2.038106 2.555416 50 1 0 3.906445 1.230668 2.142934 51 6 0 4.484638 0.369265 -0.374979 52 1 0 5.231693 0.512905 -1.153946 53 1 0 4.956910 0.394574 0.602713 54 17 0 4.062228 -1.443901 -0.633248 55 7 0 2.034225 -3.654263 0.469246 56 1 0 2.256661 -4.426627 -0.156899 57 1 0 2.705243 -2.880232 0.307981 58 1 0 2.098439 -3.972732 1.434473 59 1 0 1.058108 -3.285030 0.270799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301814 0.1745748 0.1146691 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2047.2851538147 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000128 0.000055 0.000120 Rot= 1.000000 0.000017 0.000010 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97558958 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10295632D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068651 -0.000194808 0.000208425 2 6 -0.000314962 0.000217385 0.000201775 3 6 -0.000156382 0.000163115 -0.000009151 4 6 -0.000127429 0.000022426 -0.000044776 5 6 -0.000107659 0.000152434 -0.000128272 6 6 -0.000339706 -0.000036889 -0.000458150 7 1 0.000041376 0.000031170 0.000026133 8 1 -0.000007486 0.000007383 0.000006782 9 1 -0.000004109 -0.000001458 0.000009428 10 1 0.000002244 -0.000001184 0.000007450 11 1 -0.000002527 0.000000147 0.000002634 12 1 -0.000093053 -0.000135482 -0.000112453 13 6 0.000070448 -0.000221344 -0.000224947 14 1 -0.000002022 0.000034810 -0.000031426 15 1 0.000050267 -0.000024334 0.000040206 16 1 -0.000087333 -0.000039519 -0.000044713 17 6 -0.000236637 -0.000911270 0.002261254 18 1 -0.000776076 0.000658116 -0.000836625 19 1 0.000591011 -0.000609885 -0.000483073 20 1 0.000673894 0.000390883 -0.000629929 21 6 0.000538737 0.000127661 0.000127832 22 1 -0.000448911 -0.000095875 0.000375653 23 1 -0.000301056 0.000463263 -0.000516904 24 1 0.000212049 -0.000510106 -0.000108158 25 6 -0.000214736 0.000229568 0.000325307 26 1 -0.000052979 -0.000090174 -0.000068365 27 1 -0.000089365 0.000111533 0.000045545 28 6 -0.000264015 0.000161230 0.000161590 29 1 -0.000009154 0.000022949 0.000005731 30 1 0.000007290 0.000014744 -0.000008559 31 6 -0.000018794 0.000035581 -0.000039133 32 1 -0.000006704 -0.000015067 -0.000008199 33 6 -0.000075173 0.000117031 0.000039974 34 6 0.000146449 0.000254393 0.000000868 35 1 -0.000076476 -0.000030563 0.000025732 36 1 0.000020505 0.000056361 0.000053681 37 1 0.000005207 0.000007152 -0.000033248 38 6 -0.000129196 -0.000099672 -0.000062318 39 1 0.000004651 0.000008733 0.000002843 40 1 0.000002271 0.000003300 0.000004048 41 6 -0.000073177 -0.000220144 -0.000085923 42 1 -0.000001828 0.000005368 0.000022800 43 1 -0.000002894 -0.000019085 -0.000010978 44 6 -0.000085071 -0.000219580 0.000016590 45 6 0.000086884 -0.000154689 0.000043882 46 1 -0.000001815 0.000007012 0.000004709 47 6 -0.000241352 -0.000255654 0.000070820 48 1 0.000002713 0.000013660 -0.000002732 49 1 0.000003005 0.000010334 0.000008665 50 1 0.000005164 0.000000710 -0.000001090 51 6 0.000181880 0.000003989 0.000138484 52 1 -0.000044895 -0.000010890 0.000028298 53 1 -0.000015839 -0.000004654 -0.000029684 54 17 0.001510340 -0.000069327 -0.000575564 55 7 0.000725490 0.000954758 0.000181380 56 1 -0.000060495 -0.000122922 -0.000077059 57 1 -0.000043824 -0.000137337 0.000110352 58 1 0.000076327 -0.000087445 0.000229257 59 1 -0.000513722 0.000032161 -0.000156698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261254 RMS 0.000314477 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 = 0.17278 NET REACTION COORDINATE UP TO THIS POINT = 13.45577 # 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 -0.550144 -2.418076 -0.950998 2 6 0 -2.924692 0.307077 0.535690 3 6 0 -3.273948 -0.948661 0.853198 4 6 0 -2.521070 -1.682993 1.935411 5 6 0 -1.578269 -2.778181 1.376854 6 6 0 -0.619728 -2.194350 0.380610 7 1 0 -2.148102 0.775509 1.140079 8 1 0 -1.926453 -0.969517 2.515581 9 1 0 -3.214676 -2.161412 2.637129 10 1 0 -1.037931 -3.215283 2.227387 11 1 0 -2.165082 -3.587081 0.935856 12 1 0 -0.017632 -1.365876 0.763560 13 6 0 0.349283 -1.587342 -1.824317 14 1 0 1.020941 -2.207007 -2.430046 15 1 0 -0.257942 -1.020210 -2.538299 16 1 0 0.948166 -0.875470 -1.253653 17 6 0 -1.383580 -3.424310 -1.689762 18 1 0 -2.103232 -2.901239 -2.331783 19 1 0 -0.763989 -4.031483 -2.361009 20 1 0 -1.939643 -4.096611 -1.039657 21 6 0 -4.384570 -1.715857 0.193600 22 1 0 -5.182678 -1.920833 0.917134 23 1 0 -4.833529 -1.178252 -0.641697 24 1 0 -4.046879 -2.690143 -0.177208 25 6 0 -3.466719 1.172095 -0.563334 26 1 0 -3.887329 0.559591 -1.366647 27 1 0 -4.296509 1.785735 -0.188665 28 6 0 -2.386589 2.100427 -1.159747 29 1 0 -1.514889 1.498940 -1.434390 30 1 0 -2.777977 2.522967 -2.092648 31 6 0 -0.861854 3.317504 0.455108 32 1 0 -0.712923 4.209476 1.064082 33 6 0 -1.998583 3.245851 -0.255827 34 6 0 -3.000866 4.366480 -0.192237 35 1 0 -3.983438 4.011778 0.136871 36 1 0 -2.685407 5.155056 0.493456 37 1 0 -3.145049 4.813446 -1.182272 38 6 0 0.254815 2.320752 0.540911 39 1 0 0.327702 1.966089 1.578449 40 1 0 0.051784 1.438363 -0.072188 41 6 0 1.614190 2.920915 0.123700 42 1 0 1.589004 3.146343 -0.945936 43 1 0 1.754756 3.874850 0.645654 44 6 0 2.769591 2.007704 0.444450 45 6 0 3.316548 1.248802 -0.525700 46 1 0 2.918262 1.329826 -1.534404 47 6 0 3.239444 2.047317 1.869128 48 1 0 3.771712 2.986419 2.056375 49 1 0 2.387865 2.034724 2.555434 50 1 0 3.903042 1.227022 2.144483 51 6 0 4.487003 0.369169 -0.373545 52 1 0 5.235167 0.516006 -1.150742 53 1 0 4.957434 0.393866 0.604980 54 17 0 4.069209 -1.444239 -0.636043 55 7 0 2.036302 -3.646275 0.471926 56 1 0 2.258814 -4.422597 -0.149608 57 1 0 2.706388 -2.872665 0.306251 58 1 0 2.102246 -3.959254 1.439404 59 1 0 1.057257 -3.280836 0.271588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302079 0.1743609 0.1145792 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2046.8727996051 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000107 0.000017 0.000071 Rot= 1.000000 0.000010 0.000016 -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) = -1298.97567177 A.U. after 10 cycles NFock= 10 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 0.10326996D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122839 -0.000303379 -0.000120790 2 6 -0.000302382 0.000307621 0.000207880 3 6 -0.000209217 -0.000116489 0.000066300 4 6 -0.000147624 0.000132396 0.000009624 5 6 -0.000214626 0.000024096 -0.000042725 6 6 -0.000174999 0.000254383 -0.000003415 7 1 -0.000004218 -0.000017991 -0.000027882 8 1 0.000001888 -0.000006676 -0.000003264 9 1 0.000007610 0.000005374 -0.000024903 10 1 -0.000006009 0.000002119 0.000000025 11 1 0.000004689 0.000003857 0.000009297 12 1 0.000076577 0.000054209 0.000083492 13 6 -0.000187178 -0.000404148 -0.000222981 14 1 -0.000015487 0.000028317 0.000070469 15 1 -0.000015757 0.000016469 -0.000013412 16 1 0.000086669 0.000045653 0.000039008 17 6 0.000951804 -0.000413524 -0.002070740 18 1 0.000665748 -0.000631624 0.000786143 19 1 -0.000563876 0.000657200 0.000494528 20 1 -0.000658781 -0.000320233 0.000585508 21 6 -0.000080607 -0.000195628 -0.000125326 22 1 0.000283453 0.000123251 -0.000125910 23 1 -0.000005499 0.000023684 -0.000007377 24 1 -0.000082987 0.000158736 0.000068178 25 6 -0.000579590 0.000388437 0.000319716 26 1 0.000087595 0.000117424 0.000112528 27 1 0.000182453 -0.000170960 -0.000098904 28 6 -0.000387448 0.000137014 0.000148711 29 1 0.000050972 -0.000037475 -0.000026018 30 1 0.000018979 -0.000008520 -0.000016313 31 6 -0.000012371 0.000018081 -0.000041240 32 1 -0.000009171 0.000008744 0.000007947 33 6 -0.000080890 0.000171134 0.000067189 34 6 0.000103494 0.000333271 0.000093048 35 1 0.000048235 -0.000009059 -0.000020723 36 1 -0.000020578 -0.000039629 -0.000018088 37 1 -0.000006377 -0.000014912 -0.000012780 38 6 -0.000129368 -0.000118267 -0.000056040 39 1 0.000004594 0.000003665 -0.000000685 40 1 0.000010149 0.000006715 0.000006954 41 6 -0.000084924 -0.000250912 -0.000077007 42 1 0.000001725 0.000007864 -0.000001429 43 1 0.000002860 0.000017762 0.000009245 44 6 -0.000089299 -0.000221171 0.000009025 45 6 0.000061597 -0.000144181 0.000047111 46 1 -0.000005201 0.000006995 0.000000308 47 6 -0.000252575 -0.000252854 0.000075637 48 1 0.000005168 0.000004574 0.000001584 49 1 0.000013283 0.000009074 -0.000009342 50 1 0.000008103 0.000009353 0.000000106 51 6 0.000145860 -0.000032105 0.000112682 52 1 0.000004868 -0.000004329 -0.000012211 53 1 -0.000003329 -0.000005203 0.000016483 54 17 0.001475718 -0.000024797 -0.000552632 55 7 -0.000345473 0.000596419 0.000410548 56 1 0.000037543 0.000042533 0.000017898 57 1 0.000015819 0.000052358 -0.000059420 58 1 -0.000031035 0.000046982 -0.000200846 59 1 0.000472263 -0.000071698 0.000115233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070740 RMS 0.000287644 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 = 0.17854 NET REACTION COORDINATE UP TO THIS POINT = 13.63431 # 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 -0.550173 -2.422003 -0.952092 2 6 0 -2.928967 0.310105 0.538908 3 6 0 -3.275460 -0.947612 0.853102 4 6 0 -2.522793 -1.682009 1.935159 5 6 0 -1.580317 -2.777090 1.376156 6 6 0 -0.622943 -2.192773 0.378836 7 1 0 -2.153683 0.778921 1.144696 8 1 0 -1.928015 -0.968741 2.515371 9 1 0 -3.216527 -2.160467 2.636608 10 1 0 -1.039187 -3.213990 2.226311 11 1 0 -2.167157 -3.586231 0.935670 12 1 0 -0.023075 -1.361683 0.760236 13 6 0 0.348548 -1.591449 -1.826423 14 1 0 1.021547 -2.211011 -2.430322 15 1 0 -0.259028 -1.025989 -2.541525 16 1 0 0.946922 -0.877767 -1.256841 17 6 0 -1.378429 -3.432838 -1.691422 18 1 0 -2.096979 -2.914292 -2.332716 19 1 0 -0.757968 -4.039090 -2.358309 20 1 0 -1.939309 -4.101999 -1.038421 21 6 0 -4.384678 -1.714836 0.191798 22 1 0 -5.178603 -1.923944 0.917777 23 1 0 -4.838663 -1.172254 -0.639296 24 1 0 -4.046090 -2.686359 -0.184656 25 6 0 -3.471310 1.175918 -0.559336 26 1 0 -3.892101 0.564048 -1.362247 27 1 0 -4.300087 1.789479 -0.184632 28 6 0 -2.390623 2.102475 -1.157446 29 1 0 -1.520141 1.499110 -1.432664 30 1 0 -2.782073 2.524779 -2.090466 31 6 0 -0.861984 3.317975 0.454836 32 1 0 -0.710998 4.210049 1.063197 33 6 0 -1.999513 3.248013 -0.254974 34 6 0 -2.999744 4.370372 -0.191435 35 1 0 -3.982582 4.016872 0.137660 36 1 0 -2.683197 5.158454 0.494086 37 1 0 -3.143477 4.817064 -1.181686 38 6 0 0.253135 2.319357 0.540278 39 1 0 0.325818 1.964664 1.577823 40 1 0 0.048693 1.437245 -0.072733 41 6 0 1.613186 2.917762 0.122813 42 1 0 1.588496 3.142602 -0.946942 43 1 0 1.754408 3.872026 0.644093 44 6 0 2.768319 2.004536 0.444583 45 6 0 3.317300 1.246711 -0.525266 46 1 0 2.920237 1.328020 -1.534430 47 6 0 3.236643 2.044192 1.869815 48 1 0 3.768834 2.983309 2.057425 49 1 0 2.384504 2.031848 2.555364 50 1 0 3.900110 1.224025 2.145933 51 6 0 4.489301 0.369065 -0.372371 52 1 0 5.238669 0.519131 -1.147891 53 1 0 4.957810 0.393292 0.607135 54 17 0 4.076447 -1.444582 -0.638927 55 7 0 2.037507 -3.639190 0.475546 56 1 0 2.261723 -4.417010 -0.143473 57 1 0 2.706911 -2.865337 0.307613 58 1 0 2.103039 -3.948890 1.443568 59 1 0 1.059835 -3.275584 0.273665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302014 0.1741301 0.1144834 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2046.4149674340 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000143 0.000074 0.000131 Rot= 1.000000 0.000014 0.000010 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97575527 A.U. after 11 cycles NFock= 11 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 0.10639145D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053856 -0.000126821 0.000062660 2 6 -0.000284038 -0.000027730 0.000242382 3 6 -0.000006270 0.000515966 -0.000039595 4 6 -0.000094376 0.000029452 -0.000040351 5 6 -0.000164091 0.000117342 -0.000099356 6 6 -0.000184658 -0.000087902 -0.000421767 7 1 -0.000028978 -0.000019124 0.000002051 8 1 -0.000004873 0.000003733 0.000008875 9 1 -0.000019122 -0.000009250 0.000030530 10 1 0.000014057 0.000002396 -0.000004937 11 1 0.000001715 -0.000003813 -0.000002818 12 1 -0.000046312 -0.000033057 -0.000043201 13 6 -0.000029147 -0.000128524 -0.000033544 14 1 0.000034958 -0.000073419 -0.000071986 15 1 0.000023015 -0.000018009 -0.000006445 16 1 -0.000080100 -0.000038561 -0.000027085 17 6 0.000023011 -0.000858326 0.001575374 18 1 -0.000559833 0.000514944 -0.000673887 19 1 0.000332379 -0.000393386 -0.000297143 20 1 0.000460147 0.000174547 -0.000368529 21 6 -0.000330053 0.000571310 -0.000708609 22 1 -0.000150069 -0.000112357 -0.000007734 23 1 0.000392450 -0.000560967 0.000604914 24 1 -0.000048531 0.000075529 -0.000032823 25 6 -0.000101020 0.000192815 0.000274957 26 1 -0.000102565 -0.000112543 -0.000124956 27 1 -0.000140329 0.000160097 0.000098738 28 6 -0.000198609 0.000127010 0.000123754 29 1 -0.000040624 0.000041763 0.000017417 30 1 -0.000013074 -0.000006215 0.000018231 31 6 -0.000016948 0.000021449 -0.000028110 32 1 0.000005190 0.000001064 -0.000001592 33 6 -0.000049009 0.000093140 0.000053856 34 6 0.000110983 0.000248341 -0.000002574 35 1 -0.000058393 -0.000007432 0.000019491 36 1 0.000015912 0.000036975 0.000023750 37 1 0.000005715 0.000006760 0.000013798 38 6 -0.000121058 -0.000087706 -0.000039047 39 1 -0.000003033 -0.000001733 -0.000000856 40 1 -0.000006636 0.000006887 -0.000000122 41 6 -0.000076512 -0.000224010 -0.000052973 42 1 -0.000004741 -0.000004126 -0.000014404 43 1 -0.000002403 0.000003713 -0.000000542 44 6 -0.000075403 -0.000212427 0.000019037 45 6 0.000065142 -0.000144710 0.000041077 46 1 -0.000001438 -0.000003673 -0.000001828 47 6 -0.000198479 -0.000225135 0.000061179 48 1 -0.000005483 -0.000009244 -0.000000075 49 1 -0.000005400 -0.000005136 -0.000004802 50 1 -0.000007967 0.000002946 -0.000002745 51 6 0.000159117 -0.000024063 0.000093137 52 1 -0.000017101 0.000003708 0.000024755 53 1 -0.000005997 -0.000005581 -0.000010127 54 17 0.001382523 -0.000041759 -0.000495145 55 7 0.000430813 0.000627794 0.000144407 56 1 -0.000023118 0.000017537 0.000006682 57 1 0.000109807 0.000031709 -0.000053183 58 1 0.000011878 -0.000082882 0.000214048 59 1 -0.000326874 0.000060692 -0.000062211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575374 RMS 0.000251345 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 = 0.17820 NET REACTION COORDINATE UP TO THIS POINT = 13.81251 # 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 -0.550616 -2.424585 -0.952947 2 6 0 -2.932542 0.312709 0.541291 3 6 0 -3.277979 -0.945036 0.853865 4 6 0 -2.524422 -1.680943 1.934633 5 6 0 -1.582549 -2.776100 1.374558 6 6 0 -0.625100 -2.192974 0.376427 7 1 0 -2.158048 0.781318 1.148031 8 1 0 -1.929154 -0.968318 2.515188 9 1 0 -3.217797 -2.159824 2.636335 10 1 0 -1.040897 -3.213027 2.224388 11 1 0 -2.169731 -3.585369 0.934802 12 1 0 -0.028567 -1.358719 0.756182 13 6 0 0.347370 -1.594608 -1.828591 14 1 0 1.022351 -2.214767 -2.430561 15 1 0 -0.260437 -1.032543 -2.546315 16 1 0 0.942773 -0.877983 -1.259995 17 6 0 -1.374787 -3.441031 -1.689037 18 1 0 -2.091526 -2.927290 -2.341813 19 1 0 -0.748803 -4.051554 -2.349666 20 1 0 -1.934507 -4.108571 -1.036651 21 6 0 -4.384775 -1.713936 0.189544 22 1 0 -5.182264 -1.927292 0.910502 23 1 0 -4.833614 -1.177659 -0.643003 24 1 0 -4.041996 -2.683884 -0.185995 25 6 0 -3.475735 1.179829 -0.555390 26 1 0 -3.901432 0.569076 -1.357463 27 1 0 -4.301910 1.796315 -0.177272 28 6 0 -2.394367 2.104419 -1.155611 29 1 0 -1.525216 1.499990 -1.431906 30 1 0 -2.786951 2.526982 -2.087979 31 6 0 -0.862107 3.318222 0.454576 32 1 0 -0.708948 4.210464 1.062174 33 6 0 -2.000405 3.249735 -0.254120 34 6 0 -2.998430 4.374156 -0.190517 35 1 0 -3.982178 4.022896 0.138734 36 1 0 -2.680130 5.161717 0.494955 37 1 0 -3.141270 4.821283 -1.180646 38 6 0 0.251458 2.317839 0.539671 39 1 0 0.323736 1.962820 1.577128 40 1 0 0.045327 1.436202 -0.073477 41 6 0 1.612202 2.914398 0.121911 42 1 0 1.587864 3.138154 -0.948126 43 1 0 1.754005 3.869167 0.642171 44 6 0 2.767158 2.001260 0.444788 45 6 0 3.318206 1.244533 -0.524739 46 1 0 2.922435 1.325954 -1.534416 47 6 0 3.233718 2.040623 1.870632 48 1 0 3.765547 2.979697 2.059203 49 1 0 2.380718 2.027892 2.555070 50 1 0 3.896930 1.220464 2.147309 51 6 0 4.491606 0.368749 -0.371022 52 1 0 5.242264 0.522192 -1.144638 53 1 0 4.958181 0.392413 0.609411 54 17 0 4.083232 -1.444856 -0.641514 55 7 0 2.039958 -3.631003 0.477801 56 1 0 2.261253 -4.412028 -0.137701 57 1 0 2.709255 -2.858053 0.301889 58 1 0 2.109143 -3.935794 1.447842 59 1 0 1.059833 -3.269727 0.277284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302406 0.1739185 0.1143959 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2046.0524978181 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000098 -0.000006 0.000047 Rot= 1.000000 0.000009 0.000015 -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) = -1298.97582618 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10714156D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059456 -0.000539397 -0.000922459 2 6 -0.000253018 0.000545152 0.000107736 3 6 -0.000330816 -0.000448399 0.000058272 4 6 -0.000153429 0.000096001 -0.000028569 5 6 -0.000132345 0.000038730 -0.000072850 6 6 -0.000390653 0.000467173 0.000724068 7 1 0.000057624 0.000047372 0.000013335 8 1 -0.000003122 0.000001516 -0.000005222 9 1 0.000021993 0.000013528 -0.000032909 10 1 -0.000006819 -0.000002053 0.000009976 11 1 -0.000011825 0.000009465 0.000003723 12 1 0.000018503 -0.000063824 0.000009370 13 6 -0.000082117 -0.000378744 -0.000347138 14 1 -0.000103442 0.000120047 0.000163321 15 1 0.000032306 -0.000037188 0.000064002 16 1 0.000062484 0.000031281 -0.000003939 17 6 0.000358033 0.000000321 -0.001447245 18 1 0.000702395 -0.000513941 0.000832471 19 1 -0.000174032 0.000268161 0.000220234 20 1 -0.000459515 -0.000283297 0.000459283 21 6 0.000855711 -0.000911015 0.000961600 22 1 0.000040674 0.000152827 0.000120481 23 1 -0.000826485 0.001170949 -0.001283824 24 1 0.000144033 -0.000317127 0.000049321 25 6 -0.000592882 0.000340030 0.000260336 26 1 0.000115343 0.000164857 0.000187306 27 1 0.000212032 -0.000187433 -0.000110188 28 6 -0.000359505 0.000146458 0.000133109 29 1 0.000043052 -0.000047210 -0.000026824 30 1 0.000011698 0.000009112 -0.000018898 31 6 -0.000002104 0.000026492 -0.000013118 32 1 -0.000007728 -0.000007294 -0.000003697 33 6 -0.000086453 0.000147153 0.000047614 34 6 0.000076384 0.000267994 0.000100978 35 1 0.000035111 0.000004819 -0.000011404 36 1 -0.000000972 -0.000017741 -0.000007372 37 1 0.000001697 -0.000002292 -0.000027091 38 6 -0.000122957 -0.000113868 -0.000051284 39 1 0.000001643 0.000002176 0.000003294 40 1 0.000006478 0.000000683 0.000004701 41 6 -0.000073091 -0.000218421 -0.000085953 42 1 0.000001302 0.000000150 0.000016372 43 1 0.000000519 -0.000002863 -0.000005983 44 6 -0.000084955 -0.000205930 0.000010828 45 6 0.000052864 -0.000135179 0.000027096 46 1 0.000001099 0.000001558 0.000005442 47 6 -0.000221730 -0.000244495 0.000045569 48 1 0.000006020 0.000015809 0.000006233 49 1 -0.000006337 -0.000000908 0.000007082 50 1 0.000005407 -0.000008824 0.000002417 51 6 0.000142009 0.000036201 0.000118822 52 1 -0.000015070 -0.000023191 0.000006482 53 1 -0.000005510 -0.000002713 0.000004588 54 17 0.001383786 -0.000066033 -0.000537444 55 7 -0.000191780 0.000908778 0.000494911 56 1 0.000074538 -0.000247347 -0.000101273 57 1 -0.000166111 -0.000130221 0.000165136 58 1 0.000063449 0.000154507 -0.000353080 59 1 0.000396073 -0.000032355 0.000052254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447245 RMS 0.000326757 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 = 0.17974 NET REACTION COORDINATE UP TO THIS POINT = 13.99225 # 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 -0.549992 -2.428879 -0.954877 2 6 0 -2.936593 0.315760 0.544401 3 6 0 -3.279149 -0.944443 0.853291 4 6 0 -2.526067 -1.680109 1.934261 5 6 0 -1.584510 -2.774929 1.373803 6 6 0 -0.628973 -2.190577 0.375008 7 1 0 -2.163822 0.785149 1.153130 8 1 0 -1.930829 -0.967448 2.514772 9 1 0 -3.219606 -2.158843 2.635728 10 1 0 -1.041781 -3.211769 2.223055 11 1 0 -2.171840 -3.584330 0.934513 12 1 0 -0.033930 -1.354684 0.752843 13 6 0 0.346932 -1.598598 -1.831082 14 1 0 1.022935 -2.218218 -2.431277 15 1 0 -0.261464 -1.038340 -2.549265 16 1 0 0.941634 -0.880229 -1.263627 17 6 0 -1.370565 -3.449143 -1.689084 18 1 0 -2.084031 -2.938262 -2.342604 19 1 0 -0.742686 -4.062954 -2.343957 20 1 0 -1.934440 -4.112494 -1.032721 21 6 0 -4.383877 -1.714229 0.187328 22 1 0 -5.176620 -1.933081 0.911935 23 1 0 -4.842939 -1.167216 -0.640058 24 1 0 -4.039198 -2.681182 -0.195744 25 6 0 -3.480156 1.183938 -0.551187 26 1 0 -3.908116 0.574393 -1.352313 27 1 0 -4.304113 1.801571 -0.171520 28 6 0 -2.398201 2.106488 -1.153667 29 1 0 -1.530454 1.500285 -1.431131 30 1 0 -2.791528 2.529178 -2.085693 31 6 0 -0.862153 3.318516 0.454346 32 1 0 -0.707047 4.210786 1.061354 33 6 0 -2.001167 3.251648 -0.253349 34 6 0 -2.997031 4.377966 -0.189585 35 1 0 -3.981380 4.028708 0.139952 36 1 0 -2.676881 5.165041 0.495638 37 1 0 -3.139146 4.825137 -1.179851 38 6 0 0.249933 2.316436 0.539073 39 1 0 0.321969 1.961339 1.576526 40 1 0 0.042316 1.435096 -0.074008 41 6 0 1.611268 2.911365 0.120911 42 1 0 1.587267 3.134040 -0.949345 43 1 0 1.753613 3.866641 0.640128 44 6 0 2.766037 1.998370 0.444869 45 6 0 3.318975 1.242663 -0.524379 46 1 0 2.924452 1.324197 -1.534523 47 6 0 3.230907 2.037283 1.871306 48 1 0 3.762198 2.976407 2.061116 49 1 0 2.377087 2.023823 2.554691 50 1 0 3.894035 1.217182 2.148397 51 6 0 4.493622 0.368699 -0.369729 52 1 0 5.245437 0.524722 -1.141615 53 1 0 4.958286 0.391696 0.611639 54 17 0 4.089619 -1.445194 -0.644060 55 7 0 2.041380 -3.623628 0.480689 56 1 0 2.264775 -4.409057 -0.129883 57 1 0 2.710172 -2.851242 0.302752 58 1 0 2.110140 -3.922448 1.452268 59 1 0 1.062636 -3.264166 0.277247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302406 0.1737197 0.1143115 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2045.6408013663 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000131 0.000088 0.000157 Rot= 1.000000 0.000016 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) = -1298.97590242 A.U. after 11 cycles NFock= 11 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 0.10968798D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065843 0.000208028 0.001326481 2 6 -0.000297102 -0.000097926 0.000232320 3 6 0.000016881 0.000488890 -0.000026747 4 6 -0.000097999 0.000059522 -0.000006731 5 6 -0.000174475 0.000117148 -0.000025282 6 6 0.000010966 -0.000424233 -0.001421380 7 1 -0.000065273 -0.000053226 -0.000024869 8 1 -0.000000042 -0.000000794 0.000007950 9 1 -0.000029581 -0.000010314 0.000027958 10 1 -0.000003269 0.000005460 -0.000005424 11 1 0.000016146 -0.000003167 0.000002472 12 1 -0.000026533 0.000093277 0.000001430 13 6 -0.000019578 -0.000224146 -0.000037323 14 1 0.000120389 -0.000103464 -0.000138335 15 1 -0.000045999 0.000054538 -0.000104921 16 1 -0.000055895 -0.000011859 0.000009845 17 6 0.000460299 -0.001218324 0.000966741 18 1 -0.000497694 0.000234754 -0.000565535 19 1 -0.000120098 0.000063447 0.000032036 20 1 0.000351659 0.000272779 -0.000443008 21 6 -0.000852897 0.001151356 -0.001324111 22 1 -0.000032905 -0.000119058 -0.000002388 23 1 0.000892775 -0.001192249 0.001252597 24 1 -0.000131041 0.000227077 -0.000099252 25 6 -0.000284661 0.000280884 0.000305774 26 1 0.000000609 -0.000013288 -0.000015817 27 1 -0.000006343 0.000011684 -0.000005707 28 6 -0.000266527 0.000109193 0.000131128 29 1 -0.000027530 0.000018646 0.000016685 30 1 0.000002066 0.000000433 0.000000214 31 6 -0.000015129 0.000006330 -0.000024823 32 1 0.000001690 0.000011404 0.000008854 33 6 -0.000068112 0.000124906 0.000051217 34 6 0.000103438 0.000296643 0.000076325 35 1 0.000031217 0.000003645 -0.000009385 36 1 -0.000019729 -0.000028314 -0.000023246 37 1 -0.000006611 -0.000005510 0.000004666 38 6 -0.000118722 -0.000109021 -0.000044917 39 1 0.000003821 0.000003259 0.000000153 40 1 0.000004163 0.000001596 0.000000783 41 6 -0.000075738 -0.000220143 -0.000074970 42 1 0.000000046 0.000006055 0.000009723 43 1 -0.000002365 -0.000003348 -0.000003361 44 6 -0.000086617 -0.000211229 -0.000001308 45 6 0.000050890 -0.000127851 0.000038230 46 1 -0.000001276 0.000007173 0.000000373 47 6 -0.000230708 -0.000254982 0.000053392 48 1 0.000004686 0.000017520 -0.000001554 49 1 -0.000007164 0.000006333 0.000012322 50 1 0.000008105 -0.000002443 -0.000001635 51 6 0.000145847 -0.000046245 0.000121216 52 1 0.000022738 0.000016785 -0.000017137 53 1 -0.000003939 0.000009655 -0.000005705 54 17 0.001313079 -0.000044693 -0.000485532 55 7 0.000512455 0.000089934 0.000229381 56 1 -0.000101446 0.000425937 0.000256245 57 1 0.000150678 0.000058666 -0.000122216 58 1 -0.000062154 0.000010882 -0.000054719 59 1 -0.000323648 0.000031988 -0.000059171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421380 RMS 0.000331543 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 = 0.17647 NET REACTION COORDINATE UP TO THIS POINT = 14.16872 # 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 -0.551063 -2.430840 -0.954782 2 6 0 -2.940196 0.318271 0.546938 3 6 0 -3.281267 -0.942380 0.853749 4 6 0 -2.527567 -1.679264 1.933636 5 6 0 -1.586335 -2.774195 1.372458 6 6 0 -0.630675 -2.191354 0.372207 7 1 0 -2.168769 0.787778 1.157075 8 1 0 -1.932133 -0.967066 2.514539 9 1 0 -3.221044 -2.158378 2.635065 10 1 0 -1.043262 -3.210714 2.221596 11 1 0 -2.174009 -3.583811 0.934053 12 1 0 -0.039858 -1.351239 0.748507 13 6 0 0.345951 -1.602400 -1.833516 14 1 0 1.023997 -2.223363 -2.431181 15 1 0 -0.262590 -1.045690 -2.555029 16 1 0 0.938089 -0.880676 -1.267706 17 6 0 -1.366427 -3.457047 -1.687801 18 1 0 -2.080820 -2.953372 -2.348661 19 1 0 -0.734545 -4.070477 -2.338213 20 1 0 -1.928412 -4.120712 -1.033481 21 6 0 -4.384610 -1.712042 0.185136 22 1 0 -5.178313 -1.935782 0.907668 23 1 0 -4.838703 -1.170392 -0.641971 24 1 0 -4.037085 -2.677210 -0.200177 25 6 0 -3.484457 1.187568 -0.547321 26 1 0 -3.914008 0.579037 -1.347924 27 1 0 -4.307046 1.805776 -0.166458 28 6 0 -2.402283 2.108518 -1.151520 29 1 0 -1.535967 1.500863 -1.429964 30 1 0 -2.796439 2.531468 -2.083079 31 6 0 -0.862236 3.318631 0.454178 32 1 0 -0.704803 4.211055 1.060487 33 6 0 -2.002068 3.253508 -0.252386 34 6 0 -2.995613 4.381871 -0.188588 35 1 0 -3.980489 4.034491 0.140996 36 1 0 -2.674034 5.168356 0.496504 37 1 0 -3.137003 4.829232 -1.178871 38 6 0 0.248278 2.314711 0.538406 39 1 0 0.320119 1.959427 1.575805 40 1 0 0.039042 1.433746 -0.074698 41 6 0 1.610217 2.907942 0.119863 42 1 0 1.586552 3.129714 -0.950558 43 1 0 1.753098 3.863622 0.638153 44 6 0 2.764796 1.995073 0.444886 45 6 0 3.319942 1.240634 -0.524082 46 1 0 2.926937 1.322556 -1.534789 47 6 0 3.227769 2.033607 1.872011 48 1 0 3.758459 2.972882 2.062847 49 1 0 2.373098 2.019583 2.554362 50 1 0 3.890868 1.213640 2.149660 51 6 0 4.495987 0.368472 -0.368474 52 1 0 5.249427 0.527918 -1.138312 53 1 0 4.958456 0.391027 0.613984 54 17 0 4.096264 -1.445390 -0.646789 55 7 0 2.043791 -3.615481 0.484177 56 1 0 2.266811 -4.400907 -0.124621 57 1 0 2.712181 -2.843338 0.302863 58 1 0 2.113017 -3.911686 1.455869 59 1 0 1.063429 -3.257892 0.280613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302821 0.1735068 0.1142274 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2045.3072508383 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000100 0.000003 0.000050 Rot= 1.000000 0.000009 0.000016 -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) = -1298.97597871 A.U. after 10 cycles NFock= 10 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 0.11056962D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116755 -0.000778239 -0.001821093 2 6 -0.000223561 0.000351597 0.000218028 3 6 -0.000165782 0.000006426 -0.000002834 4 6 -0.000132054 0.000065531 -0.000067713 5 6 -0.000153980 0.000052409 -0.000126462 6 6 -0.000419515 0.000728107 0.001436513 7 1 0.000041305 -0.000004436 -0.000022819 8 1 0.000004615 -0.000004111 -0.000001564 9 1 0.000027500 -0.000006122 -0.000012193 10 1 0.000021397 -0.000012287 0.000010834 11 1 -0.000001874 -0.000007439 -0.000000880 12 1 -0.000008342 -0.000171526 -0.000028115 13 6 -0.000207592 -0.000235538 -0.000251435 14 1 -0.000126216 0.000105828 0.000172806 15 1 0.000101753 -0.000101912 0.000116242 16 1 0.000028029 0.000003585 -0.000020526 17 6 0.000317023 0.000029770 -0.000413420 18 1 0.000235749 0.000012622 0.000277643 19 1 0.000257117 -0.000118189 -0.000179103 20 1 -0.000380444 -0.000367577 0.000560205 21 6 0.000668041 -0.001072157 0.000686258 22 1 0.000097709 0.000124793 -0.000187011 23 1 -0.000699661 0.000863610 -0.000866759 24 1 -0.000002082 0.000049017 0.000214045 25 6 -0.000143768 0.000227561 0.000319534 26 1 -0.000100620 -0.000138571 -0.000142209 27 1 -0.000116279 0.000131470 0.000084320 28 6 -0.000234203 0.000195275 0.000134162 29 1 0.000025245 0.000005060 -0.000015479 30 1 0.000010396 -0.000005366 -0.000005218 31 6 -0.000019499 0.000034033 -0.000015597 32 1 -0.000011181 -0.000023342 -0.000015053 33 6 -0.000049024 0.000123126 0.000066470 34 6 0.000120854 0.000261133 0.000037846 35 1 -0.000040164 -0.000015610 0.000010462 36 1 0.000013358 0.000008395 0.000011574 37 1 -0.000000315 -0.000009687 -0.000000073 38 6 -0.000127576 -0.000105873 -0.000043017 39 1 0.000001257 0.000000774 0.000000189 40 1 0.000006319 0.000009359 0.000002491 41 6 -0.000081395 -0.000238072 -0.000070927 42 1 0.000001028 0.000007338 -0.000009281 43 1 0.000001716 0.000017124 0.000007980 44 6 -0.000079327 -0.000214488 0.000007106 45 6 0.000077500 -0.000129675 0.000030561 46 1 -0.000005382 0.000003111 0.000003136 47 6 -0.000238790 -0.000254928 0.000057800 48 1 0.000005320 0.000004279 -0.000000393 49 1 0.000009265 0.000004479 -0.000005620 50 1 0.000003673 0.000010267 -0.000004385 51 6 0.000188390 0.000019570 0.000096235 52 1 -0.000060187 -0.000027452 0.000036858 53 1 -0.000010479 -0.000009771 -0.000024474 54 17 0.001295908 -0.000021977 -0.000477280 55 7 -0.000340756 0.001145469 0.000060832 56 1 0.000098881 -0.000416723 -0.000233796 57 1 0.000081857 0.000107659 -0.000017330 58 1 0.000083323 -0.000152553 0.000421029 59 1 0.000238762 -0.000065156 0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001821093 RMS 0.000312509 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 = 0.17708 NET REACTION COORDINATE UP TO THIS POINT = 14.34580 # 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 -0.550108 -2.435556 -0.957259 2 6 0 -2.943805 0.321157 0.549589 3 6 0 -3.282850 -0.940885 0.853563 4 6 0 -2.529345 -1.678288 1.933248 5 6 0 -1.588527 -2.772868 1.371521 6 6 0 -0.634479 -2.188800 0.371109 7 1 0 -2.172938 0.790309 1.160541 8 1 0 -1.933653 -0.966490 2.514384 9 1 0 -3.222755 -2.157607 2.634544 10 1 0 -1.044253 -3.209377 2.220054 11 1 0 -2.175968 -3.582860 0.933512 12 1 0 -0.044540 -1.348049 0.745289 13 6 0 0.344732 -1.605658 -1.835743 14 1 0 1.024485 -2.225277 -2.431847 15 1 0 -0.264424 -1.051683 -2.557918 16 1 0 0.935125 -0.881864 -1.270831 17 6 0 -1.361844 -3.465832 -1.687126 18 1 0 -2.072058 -2.964464 -2.353861 19 1 0 -0.726183 -4.084274 -2.330649 20 1 0 -1.928651 -4.124440 -1.027885 21 6 0 -4.383627 -1.712689 0.182915 22 1 0 -5.176492 -1.938754 0.904048 23 1 0 -4.843355 -1.166165 -0.642251 24 1 0 -4.034361 -2.675361 -0.203427 25 6 0 -3.488713 1.191814 -0.543192 26 1 0 -3.924044 0.584280 -1.342650 27 1 0 -4.308029 1.813737 -0.158542 28 6 0 -2.405525 2.110592 -1.149854 29 1 0 -1.540433 1.501629 -1.429284 30 1 0 -2.800408 2.533709 -2.081026 31 6 0 -0.862338 3.318906 0.454104 32 1 0 -0.703158 4.211179 1.059986 33 6 0 -2.002742 3.255334 -0.251592 34 6 0 -2.994275 4.385447 -0.187519 35 1 0 -3.979775 4.040041 0.142662 36 1 0 -2.670768 5.171482 0.497293 37 1 0 -3.135279 4.832823 -1.177855 38 6 0 0.246725 2.313351 0.537886 39 1 0 0.318288 1.957703 1.575174 40 1 0 0.036054 1.432869 -0.075390 41 6 0 1.609287 2.904937 0.119092 42 1 0 1.586003 3.125905 -0.951519 43 1 0 1.752770 3.861005 0.636581 44 6 0 2.763641 1.992085 0.445054 45 6 0 3.320819 1.238877 -0.523709 46 1 0 2.929069 1.321147 -1.534867 47 6 0 3.224956 2.030152 1.872730 48 1 0 3.755038 2.969583 2.064579 49 1 0 2.369606 2.015397 2.554169 50 1 0 3.888203 1.210417 2.150651 51 6 0 4.498046 0.368442 -0.367446 52 1 0 5.252023 0.530228 -1.135932 53 1 0 4.959129 0.390304 0.615554 54 17 0 4.102329 -1.445653 -0.649153 55 7 0 2.045341 -3.608143 0.486408 56 1 0 2.266302 -4.402742 -0.113772 57 1 0 2.714031 -2.836975 0.293947 58 1 0 2.118356 -3.892877 1.463492 59 1 0 1.064997 -3.253466 0.280777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302809 0.1733186 0.1141455 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2044.8857472851 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000115 0.000061 0.000131 Rot= 1.000000 0.000017 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) = -1298.97604658 A.U. after 11 cycles NFock= 11 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 0.11123861D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190301 0.000365175 0.001756185 2 6 -0.000314820 0.000105911 0.000078745 3 6 -0.000145075 0.000020404 0.000000235 4 6 -0.000129471 0.000075650 0.000015160 5 6 -0.000104247 0.000101698 -0.000006148 6 6 -0.000072229 -0.000691094 -0.001856132 7 1 0.000032184 0.000047539 0.000053094 8 1 -0.000007634 0.000004129 0.000004725 9 1 -0.000023934 0.000019056 0.000005319 10 1 -0.000029370 0.000014315 -0.000007369 11 1 0.000005493 0.000015871 0.000001298 12 1 0.000045192 0.000247304 0.000058033 13 6 0.000094025 -0.000335102 -0.000157701 14 1 0.000120308 -0.000078536 -0.000092603 15 1 -0.000119597 0.000121208 -0.000145293 16 1 -0.000017385 0.000038150 0.000047057 17 6 -0.000054952 -0.001068807 0.000393057 18 1 0.000075104 -0.000155270 0.000104906 19 1 -0.000253446 0.000106845 0.000174571 20 1 0.000458941 0.000427009 -0.000665989 21 6 -0.000370509 0.001257627 -0.000709576 22 1 -0.000307166 -0.000135838 0.000423338 23 1 0.000492220 -0.000527336 0.000477719 24 1 0.000192068 -0.000453942 -0.000334707 25 6 -0.000673681 0.000392267 0.000233822 26 1 0.000208311 0.000253755 0.000258504 27 1 0.000264240 -0.000283000 -0.000170203 28 6 -0.000359015 0.000067305 0.000112405 29 1 0.000002479 -0.000012476 0.000000655 30 1 0.000006572 -0.000006874 -0.000001409 31 6 0.000003142 -0.000022834 -0.000023436 32 1 0.000006267 0.000036368 0.000024113 33 6 -0.000069885 0.000113143 0.000043188 34 6 0.000081203 0.000280528 0.000078186 35 1 0.000035321 0.000004680 -0.000012983 36 1 -0.000013351 -0.000016537 -0.000021986 37 1 -0.000003434 -0.000005473 0.000007394 38 6 -0.000110573 -0.000113049 -0.000048708 39 1 0.000000967 0.000005352 0.000005354 40 1 0.000002183 -0.000004877 -0.000002073 41 6 -0.000071867 -0.000220744 -0.000072873 42 1 -0.000000796 0.000006140 0.000001135 43 1 -0.000000130 0.000005313 0.000002591 44 6 -0.000082002 -0.000197858 0.000007100 45 6 0.000052253 -0.000113964 0.000028806 46 1 -0.000005685 0.000003266 -0.000001652 47 6 -0.000216841 -0.000240177 0.000052502 48 1 -0.000001927 -0.000002074 0.000000786 49 1 0.000000168 0.000003588 0.000001589 50 1 0.000008427 -0.000001931 0.000002598 51 6 0.000045283 -0.000006483 0.000123085 52 1 0.000066289 0.000007142 -0.000068682 53 1 0.000014178 0.000009254 0.000049884 54 17 0.001279284 -0.000069693 -0.000506099 55 7 0.000872575 0.000203871 0.000798074 56 1 -0.000061826 0.000663690 0.000535602 57 1 -0.000435911 -0.000637609 0.000156169 58 1 -0.000152959 0.000378575 -0.001336000 59 1 -0.000064655 -0.000000553 0.000124636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856132 RMS 0.000350907 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 = 0.17755 NET REACTION COORDINATE UP TO THIS POINT = 14.52335 # 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 -0.550806 -2.437602 -0.957138 2 6 0 -2.947618 0.323869 0.552328 3 6 0 -3.284757 -0.939360 0.853705 4 6 0 -2.530749 -1.677379 1.932608 5 6 0 -1.590096 -2.772021 1.370298 6 6 0 -0.636191 -2.189311 0.368304 7 1 0 -2.178512 0.793837 1.165348 8 1 0 -1.935123 -0.965721 2.513977 9 1 0 -3.224199 -2.156833 2.633824 10 1 0 -1.045633 -3.208218 2.218725 11 1 0 -2.178097 -3.582005 0.933092 12 1 0 -0.050861 -1.343365 0.740807 13 6 0 0.344136 -1.609577 -1.838299 14 1 0 1.026360 -2.230808 -2.430731 15 1 0 -0.265270 -1.059226 -2.564164 16 1 0 0.931969 -0.882127 -1.274838 17 6 0 -1.358046 -3.473463 -1.685535 18 1 0 -2.068155 -2.977718 -2.354919 19 1 0 -0.719277 -4.092459 -2.325073 20 1 0 -1.922161 -4.132452 -1.028202 21 6 0 -4.383803 -1.711336 0.180538 22 1 0 -5.175874 -1.946189 0.902619 23 1 0 -4.843692 -1.164320 -0.642039 24 1 0 -4.029179 -2.671878 -0.213365 25 6 0 -3.493195 1.195710 -0.539111 26 1 0 -3.929084 0.589731 -1.337963 27 1 0 -4.311101 1.817159 -0.153716 28 6 0 -2.409809 2.112593 -1.147702 29 1 0 -1.546216 1.501948 -1.428209 30 1 0 -2.805491 2.535880 -2.078447 31 6 0 -0.862346 3.318975 0.453794 32 1 0 -0.700779 4.211502 1.058932 33 6 0 -2.003589 3.257163 -0.250764 34 6 0 -2.992749 4.389410 -0.186605 35 1 0 -3.978737 4.046309 0.144663 36 1 0 -2.667012 5.175413 0.497364 37 1 0 -3.133544 4.836447 -1.177135 38 6 0 0.245134 2.311592 0.537103 39 1 0 0.316406 1.955749 1.574354 40 1 0 0.032820 1.431505 -0.076238 41 6 0 1.608280 2.901563 0.117966 42 1 0 1.585329 3.121509 -0.952872 43 1 0 1.752224 3.858114 0.634483 44 6 0 2.762503 1.988929 0.445023 45 6 0 3.321752 1.236915 -0.523463 46 1 0 2.931337 1.319396 -1.535125 47 6 0 3.221908 2.026483 1.873377 48 1 0 3.751132 2.966051 2.066621 49 1 0 2.365655 2.010700 2.553650 50 1 0 3.885274 1.206973 2.151748 51 6 0 4.500275 0.368221 -0.366203 52 1 0 5.255942 0.533173 -1.132748 53 1 0 4.959204 0.389638 0.617980 54 17 0 4.108818 -1.445885 -0.651689 55 7 0 2.047007 -3.599905 0.489499 56 1 0 2.270893 -4.389687 -0.112290 57 1 0 2.715555 -2.830875 0.302497 58 1 0 2.116205 -3.888624 1.461568 59 1 0 1.067043 -3.245060 0.284637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2303239 0.1731190 0.1140644 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2044.5947272347 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000098 0.000015 0.000073 Rot= 1.000000 0.000006 0.000015 -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) = -1298.97611462 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11217742D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065537 -0.000635054 -0.001168754 2 6 -0.000234448 0.000215645 0.000251913 3 6 -0.000138437 0.000120468 0.000020024 4 6 -0.000099311 0.000062456 -0.000062057 5 6 -0.000155604 0.000077833 -0.000117823 6 6 -0.000265108 0.000754411 0.001017180 7 1 -0.000034706 -0.000069126 -0.000071052 8 1 0.000014523 -0.000004816 -0.000002938 9 1 0.000021238 -0.000016435 -0.000005400 10 1 0.000030435 -0.000022158 0.000028552 11 1 0.000004943 -0.000020249 0.000004079 12 1 -0.000111321 -0.000290141 -0.000079224 13 6 -0.000154201 -0.000129627 -0.000212134 14 1 -0.000089116 0.000105443 0.000083680 15 1 0.000170815 -0.000156673 0.000171911 16 1 -0.000071393 -0.000072076 -0.000097539 17 6 0.001096716 -0.000499286 -0.000056629 18 1 -0.000281583 0.000178137 -0.000297752 19 1 -0.000051566 0.000205590 -0.000024959 20 1 -0.000399347 -0.000301715 0.000513445 21 6 0.000121784 -0.001040428 -0.000001722 22 1 0.000540266 0.000180980 -0.000526303 23 1 -0.000190498 0.000136083 -0.000098383 24 1 -0.000373255 0.000789598 0.000422218 25 6 -0.000046361 0.000216828 0.000342298 26 1 -0.000116164 -0.000195887 -0.000194437 27 1 -0.000157278 0.000173611 0.000088071 28 6 -0.000227963 0.000197211 0.000153306 29 1 -0.000000275 0.000006549 -0.000000920 30 1 0.000004823 -0.000003513 -0.000005286 31 6 -0.000015456 0.000043894 -0.000007904 32 1 -0.000016431 -0.000040345 -0.000025994 33 6 -0.000056326 0.000138234 0.000074538 34 6 0.000097510 0.000320384 0.000126811 35 1 0.000058432 0.000006997 -0.000027649 36 1 -0.000031507 -0.000077033 -0.000055775 37 1 -0.000013036 -0.000017636 0.000009786 38 6 -0.000127097 -0.000107785 -0.000046574 39 1 0.000005649 0.000003640 -0.000002895 40 1 0.000012245 0.000009332 0.000005480 41 6 -0.000078171 -0.000222603 -0.000072869 42 1 0.000001326 0.000010436 0.000009040 43 1 -0.000001812 0.000004524 -0.000000234 44 6 -0.000078693 -0.000213234 -0.000003090 45 6 0.000063156 -0.000123979 0.000027456 46 1 -0.000003811 0.000005861 0.000002067 47 6 -0.000236374 -0.000274459 0.000051780 48 1 0.000013056 0.000026032 -0.000000100 49 1 0.000000443 0.000008506 0.000004372 50 1 0.000006576 0.000005923 -0.000005776 51 6 0.000230597 -0.000023062 0.000073719 52 1 -0.000064935 -0.000011252 0.000052077 53 1 -0.000016606 0.000000019 -0.000044025 54 17 0.001214560 0.000013273 -0.000433272 55 7 -0.000510091 0.000938672 -0.000588058 56 1 0.000031825 -0.000814638 -0.000640637 57 1 0.000650286 0.000945088 -0.000205309 58 1 0.000228751 -0.000541960 0.001958321 59 1 -0.000237213 0.000023516 -0.000308651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958321 RMS 0.000334900 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 = 0.17626 NET REACTION COORDINATE UP TO THIS POINT = 14.69961 # 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 -0.550908 -2.441213 -0.958616 2 6 0 -2.950995 0.326463 0.554922 3 6 0 -3.285930 -0.938161 0.853391 4 6 0 -2.532129 -1.676692 1.932032 5 6 0 -1.592001 -2.771262 1.369270 6 6 0 -0.639548 -2.187941 0.366612 7 1 0 -2.183037 0.796399 1.169158 8 1 0 -1.936067 -0.965389 2.513394 9 1 0 -3.225547 -2.156128 2.633230 10 1 0 -1.046481 -3.207253 2.217288 11 1 0 -2.179997 -3.581646 0.932749 12 1 0 -0.055618 -1.341571 0.737440 13 6 0 0.342803 -1.612943 -1.840708 14 1 0 1.026683 -2.232821 -2.432140 15 1 0 -0.267489 -1.066127 -2.567413 16 1 0 0.927823 -0.882562 -1.279011 17 6 0 -1.353403 -3.481916 -1.684620 18 1 0 -2.063525 -2.992028 -2.360211 19 1 0 -0.712360 -4.101051 -2.319588 20 1 0 -1.919219 -4.138766 -1.024865 21 6 0 -4.383069 -1.710554 0.177927 22 1 0 -5.173888 -1.944655 0.898192 23 1 0 -4.843975 -1.162676 -0.643902 24 1 0 -4.029924 -2.668773 -0.214513 25 6 0 -3.496897 1.199105 -0.535596 26 1 0 -3.934414 0.593530 -1.334045 27 1 0 -4.313644 1.821612 -0.149164 28 6 0 -2.413448 2.114915 -1.145622 29 1 0 -1.551150 1.503142 -1.427465 30 1 0 -2.810247 2.538485 -2.075763 31 6 0 -0.862326 3.319226 0.453840 32 1 0 -0.698678 4.211671 1.058419 33 6 0 -2.004338 3.259144 -0.249599 34 6 0 -2.991357 4.393199 -0.185248 35 1 0 -3.977638 4.051648 0.145915 36 1 0 -2.664396 5.178409 0.498588 37 1 0 -3.131687 4.840406 -1.175727 38 6 0 0.243616 2.310064 0.536512 39 1 0 0.314681 1.953765 1.573607 40 1 0 0.029800 1.430492 -0.077051 41 6 0 1.607361 2.898456 0.117138 42 1 0 1.584742 3.117715 -0.953828 43 1 0 1.751828 3.855312 0.632930 44 6 0 2.761390 1.985867 0.445036 45 6 0 3.322706 1.235212 -0.523313 46 1 0 2.933664 1.318164 -1.535466 47 6 0 3.218982 2.022695 1.874014 48 1 0 3.747226 2.962552 2.068668 49 1 0 2.361896 2.005684 2.553215 50 1 0 3.882661 1.203495 2.152541 51 6 0 4.502390 0.368158 -0.365311 52 1 0 5.258930 0.535615 -1.130274 53 1 0 4.959691 0.388997 0.619571 54 17 0 4.114577 -1.446052 -0.654210 55 7 0 2.048729 -3.592059 0.492968 56 1 0 2.272639 -4.392631 -0.098750 57 1 0 2.715826 -2.820254 0.293941 58 1 0 2.122494 -3.865983 1.473871 59 1 0 1.066402 -3.242800 0.282689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2303361 0.1729413 0.1139913 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2044.2438540322 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000119 0.000055 0.000104 Rot= 1.000000 0.000020 0.000009 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97618374 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 0.11194885D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080095 -0.000270349 -0.000195457 2 6 -0.000235976 0.000041531 0.000212519 3 6 -0.000008321 0.000347257 -0.000082491 4 6 -0.000110465 0.000051262 -0.000037241 5 6 -0.000159702 0.000056686 -0.000051406 6 6 -0.000288160 -0.000167848 -0.000211332 7 1 0.000006167 -0.000003688 0.000005539 8 1 -0.000009479 0.000003292 0.000008748 9 1 -0.000014293 -0.000009943 0.000020992 10 1 0.000000947 0.000008690 -0.000022713 11 1 0.000009878 0.000010110 0.000003973 12 1 0.000123751 0.000247815 0.000086367 13 6 -0.000208125 -0.000355056 -0.000146379 14 1 0.000037037 -0.000052878 0.000073424 15 1 -0.000106807 0.000111857 -0.000146288 16 1 0.000116712 0.000094902 0.000103925 17 6 -0.000375130 -0.000191889 0.000193166 18 1 0.000179327 0.000040553 0.000284547 19 1 0.000458463 -0.000401466 -0.000320209 20 1 0.000043421 -0.000000766 0.000004119 21 6 0.000077312 0.000918615 -0.000184910 22 1 -0.000569330 -0.000164707 0.000467261 23 1 0.000032506 0.000021284 -0.000041629 24 1 0.000381870 -0.000794824 -0.000357876 25 6 -0.000153047 0.000211416 0.000302762 26 1 -0.000087019 -0.000119108 -0.000127155 27 1 -0.000125362 0.000117329 0.000083419 28 6 -0.000211838 0.000175522 0.000115091 29 1 0.000040177 0.000002854 -0.000016544 30 1 0.000020163 0.000005107 -0.000008039 31 6 -0.000026134 0.000008084 -0.000023937 32 1 -0.000005180 -0.000001987 0.000000701 33 6 -0.000045719 0.000116331 0.000056483 34 6 0.000135547 0.000208044 0.000002049 35 1 -0.000096427 -0.000033951 0.000034416 36 1 0.000034305 0.000059287 0.000055907 37 1 0.000007225 -0.000003765 -0.000014716 38 6 -0.000122102 -0.000109504 -0.000053483 39 1 0.000002297 0.000005611 0.000006181 40 1 0.000006226 0.000010693 0.000003285 41 6 -0.000078961 -0.000229151 -0.000070046 42 1 0.000001689 0.000011040 -0.000002940 43 1 0.000004100 0.000016982 0.000008297 44 6 -0.000079656 -0.000203086 0.000001521 45 6 0.000069092 -0.000110254 0.000020421 46 1 -0.000006343 0.000006143 0.000004363 47 6 -0.000238271 -0.000263098 0.000051819 48 1 0.000006344 0.000009116 -0.000002687 49 1 0.000009129 0.000010207 0.000002863 50 1 0.000011344 0.000005735 -0.000000554 51 6 0.000111582 -0.000004216 0.000103226 52 1 -0.000003239 -0.000013141 -0.000017163 53 1 -0.000001507 -0.000004651 -0.000001282 54 17 0.001209478 -0.000015064 -0.000451771 55 7 0.000608176 0.000356248 0.001142368 56 1 -0.000052223 0.000952863 0.000731491 57 1 -0.000590579 -0.000960041 0.000016142 58 1 -0.000318537 0.000432712 -0.001977364 59 1 0.000503574 -0.000190747 0.000358225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977364 RMS 0.000297121 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 = 0.17582 NET REACTION COORDINATE UP TO THIS POINT = 14.87543 # 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 -0.550215 -2.445219 -0.960197 2 6 0 -2.954547 0.329107 0.557362 3 6 0 -3.288153 -0.935883 0.853805 4 6 0 -2.533960 -1.675598 1.931627 5 6 0 -1.593915 -2.769815 1.368175 6 6 0 -0.642149 -2.186484 0.364786 7 1 0 -2.187301 0.798769 1.172523 8 1 0 -1.937896 -0.964737 2.513567 9 1 0 -3.227260 -2.155660 2.632659 10 1 0 -1.047552 -3.205588 2.215788 11 1 0 -2.181743 -3.580590 0.932253 12 1 0 -0.061767 -1.335635 0.733083 13 6 0 0.341673 -1.616643 -1.843294 14 1 0 1.028702 -2.237189 -2.430531 15 1 0 -0.268699 -1.073469 -2.573450 16 1 0 0.924913 -0.883219 -1.282554 17 6 0 -1.349033 -3.490366 -1.683696 18 1 0 -2.055063 -3.003020 -2.364908 19 1 0 -0.701924 -4.114930 -2.311646 20 1 0 -1.917894 -4.143440 -1.021351 21 6 0 -4.383073 -1.709750 0.175939 22 1 0 -5.174076 -1.953124 0.895985 23 1 0 -4.846338 -1.159998 -0.643272 24 1 0 -4.023320 -2.665651 -0.223504 25 6 0 -3.501453 1.203473 -0.531281 26 1 0 -3.946025 0.599285 -1.328431 27 1 0 -4.314357 1.830359 -0.140060 28 6 0 -2.416705 2.116744 -1.144087 29 1 0 -1.555654 1.503572 -1.426743 30 1 0 -2.814052 2.540660 -2.073834 31 6 0 -0.862513 3.319236 0.453650 32 1 0 -0.697061 4.211532 1.057827 33 6 0 -2.005069 3.260716 -0.248932 34 6 0 -2.989986 4.396606 -0.184146 35 1 0 -3.976927 4.057450 0.148392 36 1 0 -2.660438 5.181616 0.499070 37 1 0 -3.130255 4.843672 -1.174715 38 6 0 0.241992 2.308502 0.535856 39 1 0 0.312764 1.951896 1.572872 40 1 0 0.026765 1.429424 -0.077878 41 6 0 1.606346 2.895287 0.116296 42 1 0 1.584148 3.113861 -0.954814 43 1 0 1.751426 3.852477 0.631366 44 6 0 2.760167 1.982728 0.445115 45 6 0 3.323611 1.233449 -0.523060 46 1 0 2.935864 1.316866 -1.535662 47 6 0 3.215983 2.018985 1.874698 48 1 0 3.743365 2.959112 2.070505 49 1 0 2.358205 2.000977 2.552978 50 1 0 3.880012 1.200140 2.153465 51 6 0 4.504527 0.368051 -0.364465 52 1 0 5.261783 0.538152 -1.128059 53 1 0 4.960449 0.388379 0.621000 54 17 0 4.120667 -1.446102 -0.656479 55 7 0 2.050871 -3.584753 0.495758 56 1 0 2.272910 -4.382381 -0.096179 57 1 0 2.719217 -2.817052 0.295402 58 1 0 2.121865 -3.860285 1.472278 59 1 0 1.070785 -3.234452 0.287875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2303601 0.1727422 0.1139098 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2043.8616076010 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000085 0.000021 0.000091 Rot= 1.000000 0.000006 0.000008 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97625133 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11241309D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229494 0.000252858 0.001107752 2 6 -0.000257247 0.000469293 0.000041681 3 6 -0.000249827 -0.000376828 0.000077589 4 6 -0.000139194 0.000082104 0.000007919 5 6 -0.000066139 0.000128397 -0.000041843 6 6 -0.000071965 -0.000082943 -0.001120695 7 1 0.000064767 0.000047990 0.000024567 8 1 -0.000001802 -0.000003162 0.000001436 9 1 0.000004560 0.000032891 -0.000026806 10 1 -0.000025257 0.000007665 0.000012519 11 1 -0.000002656 0.000004531 -0.000004717 12 1 -0.000113527 -0.000163807 -0.000065185 13 6 0.000155010 -0.000144888 -0.000229786 14 1 -0.000006598 0.000044072 -0.000061951 15 1 0.000103972 -0.000082269 0.000107237 16 1 -0.000175151 -0.000088125 -0.000092960 17 6 0.000646265 -0.001344480 0.000049343 18 1 0.000080166 -0.000162221 0.000041790 19 1 -0.000721102 0.000536591 0.000456607 20 1 0.000303765 0.000321905 -0.000480367 21 6 -0.000014331 -0.000652287 -0.000116395 22 1 0.000460648 0.000147448 -0.000366495 23 1 -0.000057359 0.000004119 0.000002606 24 1 -0.000287743 0.000605101 0.000298303 25 6 -0.000842816 0.000447202 0.000204741 26 1 0.000314056 0.000366400 0.000376329 27 1 0.000415638 -0.000437682 -0.000265940 28 6 -0.000407028 0.000054831 0.000114643 29 1 0.000003314 -0.000019723 -0.000002273 30 1 0.000009648 -0.000020300 -0.000008897 31 6 0.000014778 -0.000027533 -0.000019044 32 1 0.000002297 0.000039555 0.000025475 33 6 -0.000073672 0.000118719 0.000053739 34 6 0.000073047 0.000294945 0.000125184 35 1 0.000071679 0.000004479 -0.000029935 36 1 -0.000033944 -0.000048395 -0.000043906 37 1 -0.000009417 -0.000009745 -0.000001151 38 6 -0.000098579 -0.000114165 -0.000043370 39 1 0.000001987 0.000005381 0.000001574 40 1 0.000005408 -0.000008800 -0.000003199 41 6 -0.000067179 -0.000214937 -0.000059387 42 1 -0.000001359 0.000008251 -0.000006995 43 1 -0.000002397 0.000010586 0.000005485 44 6 -0.000071963 -0.000199672 0.000001585 45 6 0.000054205 -0.000103819 0.000023918 46 1 -0.000008541 0.000004160 -0.000003130 47 6 -0.000209274 -0.000248997 0.000049983 48 1 0.000000527 -0.000001497 -0.000001111 49 1 0.000003997 0.000005933 0.000000429 50 1 0.000006080 0.000003982 -0.000000903 51 6 0.000083669 0.000002029 0.000080626 52 1 0.000033135 0.000005910 -0.000038712 53 1 0.000012331 0.000012699 0.000043256 54 17 0.001160703 -0.000051966 -0.000447553 55 7 0.000065054 0.001276528 -0.000384741 56 1 0.000142223 -0.000934600 -0.000544761 57 1 0.000220532 0.000353967 0.000145308 58 1 0.000307637 -0.000312041 0.001304652 59 1 -0.000575535 0.000154364 -0.000274066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344480 RMS 0.000317514 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 = 0.17603 NET REACTION COORDINATE UP TO THIS POINT = 15.05146 # 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 -0.550973 -2.447348 -0.960185 2 6 0 -2.958386 0.332341 0.560226 3 6 0 -3.289252 -0.935020 0.853060 4 6 0 -2.535158 -1.674725 1.930698 5 6 0 -1.595490 -2.769093 1.366946 6 6 0 -0.644314 -2.186949 0.361985 7 1 0 -2.192808 0.802685 1.177420 8 1 0 -1.939177 -0.963952 2.512788 9 1 0 -3.228740 -2.154565 2.631475 10 1 0 -1.048826 -3.204478 2.214448 11 1 0 -2.183934 -3.579898 0.931892 12 1 0 -0.066852 -1.333969 0.729088 13 6 0 0.340760 -1.620099 -1.845639 14 1 0 1.029684 -2.240385 -2.431083 15 1 0 -0.270317 -1.080968 -2.577794 16 1 0 0.919982 -0.882866 -1.286742 17 6 0 -1.344740 -3.498553 -1.681578 18 1 0 -2.052470 -3.017165 -2.363692 19 1 0 -0.698344 -4.120402 -2.307733 20 1 0 -1.909839 -4.152727 -1.020707 21 6 0 -4.382249 -1.709581 0.173107 22 1 0 -5.171684 -1.954287 0.892264 23 1 0 -4.847666 -1.158664 -0.644633 24 1 0 -4.022149 -2.663094 -0.226615 25 6 0 -3.505654 1.207386 -0.527519 26 1 0 -3.947680 0.604310 -1.324353 27 1 0 -4.318414 1.831639 -0.137591 28 6 0 -2.421111 2.119236 -1.141725 29 1 0 -1.561535 1.504239 -1.425428 30 1 0 -2.819014 2.543162 -2.071237 31 6 0 -0.862423 3.319485 0.453492 32 1 0 -0.694568 4.211937 1.057071 33 6 0 -2.005877 3.262944 -0.247901 34 6 0 -2.988519 4.400779 -0.182952 35 1 0 -3.975623 4.063431 0.150743 36 1 0 -2.657028 5.185803 0.499301 37 1 0 -3.128959 4.847207 -1.173826 38 6 0 0.240446 2.306801 0.535089 39 1 0 0.310893 1.949828 1.572002 40 1 0 0.023605 1.428202 -0.078846 41 6 0 1.605413 2.892000 0.115336 42 1 0 1.583579 3.109824 -0.955958 43 1 0 1.750934 3.849550 0.629677 44 6 0 2.759049 1.979541 0.445097 45 6 0 3.324537 1.231623 -0.522925 46 1 0 2.938071 1.315447 -1.535992 47 6 0 3.213003 2.015090 1.875327 48 1 0 3.739538 2.955370 2.072510 49 1 0 2.354388 1.996032 2.552541 50 1 0 3.877203 1.196456 2.154383 51 6 0 4.506687 0.367941 -0.363488 52 1 0 5.265218 0.540844 -1.125458 53 1 0 4.960816 0.387940 0.622955 54 17 0 4.126816 -1.446429 -0.658897 55 7 0 2.052031 -3.576327 0.498602 56 1 0 2.277084 -4.382183 -0.085196 57 1 0 2.719561 -2.808331 0.293601 58 1 0 2.125743 -3.842497 1.480330 59 1 0 1.069136 -3.230379 0.286705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2303870 0.1725647 0.1138316 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2043.5786558025 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000123 0.000030 0.000102 Rot= 1.000000 0.000019 0.000010 -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) = -1298.97631936 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11180661D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233503 -0.000917531 -0.001583967 2 6 -0.000266199 -0.000251711 0.000299001 3 6 -0.000004414 0.000638161 -0.000075632 4 6 -0.000053826 0.000063225 -0.000096377 5 6 -0.000152476 -0.000000110 -0.000123261 6 6 -0.000394052 0.000611267 0.001312114 7 1 -0.000063515 -0.000072508 -0.000045344 8 1 0.000013566 -0.000000041 -0.000003998 9 1 0.000003276 -0.000035713 0.000022116 10 1 0.000043637 -0.000027703 0.000016191 11 1 0.000006965 -0.000017100 0.000014535 12 1 0.000035415 0.000014020 0.000016944 13 6 -0.000303649 -0.000321432 -0.000185532 14 1 -0.000030562 0.000027466 0.000142205 15 1 -0.000020190 0.000005686 -0.000026209 16 1 0.000137775 0.000077918 0.000053932 17 6 0.000416710 0.000236087 0.000294089 18 1 -0.000386009 0.000276866 -0.000280752 19 1 0.000712796 -0.000404465 -0.000527472 20 1 -0.000459978 -0.000394291 0.000652637 21 6 -0.000049420 0.000657167 -0.000319843 22 1 -0.000233456 -0.000098506 0.000253965 23 1 0.000179533 -0.000143106 0.000115734 24 1 0.000142779 -0.000352214 -0.000219125 25 6 0.000343102 0.000082272 0.000327641 26 1 -0.000295842 -0.000414557 -0.000424332 27 1 -0.000410960 0.000447407 0.000239597 28 6 -0.000110332 0.000201165 0.000144315 29 1 -0.000034629 0.000049959 0.000015515 30 1 -0.000005984 0.000000830 0.000008590 31 6 -0.000026454 0.000050542 -0.000006009 32 1 -0.000013061 -0.000046074 -0.000030758 33 6 -0.000033610 0.000105413 0.000076808 34 6 0.000096460 0.000288969 0.000104026 35 1 0.000024698 0.000002201 -0.000018766 36 1 -0.000023182 -0.000051909 -0.000040610 37 1 -0.000008994 -0.000012040 0.000026663 38 6 -0.000129774 -0.000098426 -0.000049568 39 1 0.000005307 0.000003480 -0.000001906 40 1 0.000008448 0.000016311 0.000007914 41 6 -0.000076173 -0.000208525 -0.000061997 42 1 0.000001664 0.000007462 0.000009986 43 1 0.000001325 0.000004676 -0.000000719 44 6 -0.000080262 -0.000196126 0.000001004 45 6 0.000067274 -0.000115702 0.000013675 46 1 -0.000002662 0.000003035 0.000002810 47 6 -0.000221946 -0.000269579 0.000055448 48 1 0.000010273 0.000013008 0.000001638 49 1 0.000013243 0.000008114 -0.000009721 50 1 0.000001653 0.000012812 -0.000005710 51 6 0.000183707 -0.000002767 0.000061119 52 1 -0.000055984 -0.000021770 0.000040465 53 1 -0.000018134 -0.000009368 -0.000038633 54 17 0.001147634 0.000034264 -0.000415357 55 7 0.000091591 -0.000397034 0.000705666 56 1 -0.000206376 0.000880142 0.000501322 57 1 -0.000032398 -0.000016846 -0.000207130 58 1 -0.000214121 0.000233161 -0.000873276 59 1 0.000496290 -0.000155935 0.000134337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583967 RMS 0.000300464 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 = 0.17556 NET REACTION COORDINATE UP TO THIS POINT = 15.22701 # 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 -0.550257 -2.452014 -0.962453 2 6 0 -2.961650 0.334358 0.562593 3 6 0 -3.291324 -0.932784 0.853732 4 6 0 -2.536894 -1.673780 1.930503 5 6 0 -1.597507 -2.767866 1.365975 6 6 0 -0.648126 -2.184130 0.360806 7 1 0 -2.197247 0.804713 1.180929 8 1 0 -1.940299 -0.963518 2.512633 9 1 0 -3.230138 -2.153999 2.631454 10 1 0 -1.049463 -3.203092 2.212925 11 1 0 -2.185609 -3.579221 0.931511 12 1 0 -0.072859 -1.328743 0.725128 13 6 0 0.339576 -1.624096 -1.848528 14 1 0 1.031421 -2.243975 -2.430502 15 1 0 -0.272137 -1.088917 -2.583091 16 1 0 0.917006 -0.883680 -1.291133 17 6 0 -1.340185 -3.506971 -1.681092 18 1 0 -2.045895 -3.030809 -2.371877 19 1 0 -0.686714 -4.133524 -2.300007 20 1 0 -1.909458 -4.157041 -1.015876 21 6 0 -4.382164 -1.707728 0.170760 22 1 0 -5.171131 -1.959526 0.889578 23 1 0 -4.847367 -1.155752 -0.645025 24 1 0 -4.018091 -2.658941 -0.235062 25 6 0 -3.509119 1.210397 -0.524275 26 1 0 -3.955516 0.607636 -1.320707 27 1 0 -4.319925 1.838222 -0.131781 28 6 0 -2.424394 2.121304 -1.139818 29 1 0 -1.565946 1.506050 -1.425030 30 1 0 -2.823863 2.545824 -2.068358 31 6 0 -0.862509 3.319604 0.453601 32 1 0 -0.692553 4.211993 1.056522 33 6 0 -2.006719 3.264551 -0.246594 34 6 0 -2.987241 4.404225 -0.181355 35 1 0 -3.974760 4.068541 0.151899 36 1 0 -2.654628 5.188184 0.501027 37 1 0 -3.127004 4.851328 -1.171899 38 6 0 0.238841 2.305235 0.534522 39 1 0 0.309059 1.947701 1.571245 40 1 0 0.020498 1.427248 -0.079728 41 6 0 1.604416 2.888868 0.114613 42 1 0 1.582940 3.106056 -0.956799 43 1 0 1.750533 3.846691 0.628280 44 6 0 2.757887 1.976451 0.445092 45 6 0 3.325451 1.230019 -0.522875 46 1 0 2.940288 1.314315 -1.536394 47 6 0 3.210101 2.011069 1.875913 48 1 0 3.735796 2.951509 2.074639 49 1 0 2.350697 1.990769 2.552043 50 1 0 3.874526 1.192648 2.154986 51 6 0 4.508785 0.368031 -0.362805 52 1 0 5.268092 0.543361 -1.123241 53 1 0 4.961343 0.387352 0.624311 54 17 0 4.132680 -1.446350 -0.661528 55 7 0 2.054246 -3.569155 0.502725 56 1 0 2.276348 -4.376225 -0.077092 57 1 0 2.721468 -2.801703 0.290291 58 1 0 2.126598 -3.828648 1.484864 59 1 0 1.073180 -3.224304 0.289411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2304042 0.1723703 0.1137576 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2043.1860794540 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000084 0.000029 0.000076 Rot= 1.000000 0.000012 0.000012 -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) = -1298.97638447 A.U. after 11 cycles NFock= 11 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 0.11181568D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248774 0.000554694 0.001556689 2 6 -0.000135626 0.000667405 0.000081476 3 6 -0.000173468 -0.000449810 0.000033644 4 6 -0.000169590 0.000049813 0.000050130 5 6 -0.000150061 0.000193779 0.000021353 6 6 -0.000001396 -0.000604353 -0.001842174 7 1 0.000042798 0.000017967 -0.000006975 8 1 -0.000016174 0.000001013 0.000015088 9 1 -0.000006958 0.000022933 -0.000001981 10 1 -0.000037918 0.000030844 -0.000024568 11 1 0.000009192 0.000020309 -0.000011367 12 1 0.000004462 0.000088930 0.000023862 13 6 0.000043810 -0.000149067 -0.000118646 14 1 0.000047210 -0.000042997 -0.000080334 15 1 0.000036192 0.000006649 -0.000019152 16 1 -0.000118552 -0.000060226 -0.000031925 17 6 0.000076985 -0.001276963 -0.000191649 18 1 0.000481935 -0.000211948 0.000472628 19 1 -0.000611364 0.000382116 0.000409582 20 1 0.000392461 0.000337133 -0.000548919 21 6 0.000251098 -0.000730946 0.000070003 22 1 0.000216289 0.000105206 -0.000298379 23 1 -0.000301098 0.000251623 -0.000206768 24 1 -0.000147104 0.000403566 0.000291759 25 6 -0.000604994 0.000325250 0.000255027 26 1 0.000123894 0.000158697 0.000158993 27 1 0.000177406 -0.000228932 -0.000088213 28 6 -0.000310037 0.000186101 0.000099130 29 1 0.000127975 -0.000091009 -0.000060178 30 1 0.000034409 0.000005415 -0.000022627 31 6 -0.000008509 -0.000005348 -0.000011584 32 1 -0.000011482 0.000001770 0.000006385 33 6 -0.000061713 0.000150972 0.000050921 34 6 0.000137304 0.000144281 -0.000009297 35 1 -0.000136146 -0.000049850 0.000051052 36 1 0.000056851 0.000102246 0.000104434 37 1 0.000014624 -0.000001310 -0.000054863 38 6 -0.000102965 -0.000105863 -0.000048305 39 1 0.000001309 0.000006006 0.000008454 40 1 0.000008142 0.000003357 0.000000749 41 6 -0.000070495 -0.000210396 -0.000066488 42 1 -0.000000681 0.000011957 -0.000000925 43 1 0.000000148 0.000013571 0.000006873 44 6 -0.000071946 -0.000197708 -0.000004474 45 6 0.000059232 -0.000096882 0.000010528 46 1 -0.000006316 0.000008442 0.000002596 47 6 -0.000217062 -0.000257777 0.000045771 48 1 0.000002710 0.000007156 -0.000002186 49 1 0.000006292 0.000011531 0.000005719 50 1 0.000010526 0.000002807 0.000001422 51 6 0.000091350 -0.000011292 0.000100073 52 1 0.000016161 0.000003592 -0.000028500 53 1 0.000000045 0.000002257 -0.000002881 54 17 0.001094297 -0.000037982 -0.000416074 55 7 0.000317468 0.001573805 0.000082299 56 1 0.000266542 -0.000573195 -0.000215749 57 1 -0.000187099 -0.000436473 0.000225632 58 1 0.000169167 -0.000103406 0.000189056 59 1 -0.000410758 0.000080541 -0.000016151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842174 RMS 0.000321254 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 = 0.17645 NET REACTION COORDINATE UP TO THIS POINT = 15.40346 # 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 -0.550936 -2.454118 -0.962376 2 6 0 -2.965321 0.337773 0.565043 3 6 0 -3.292291 -0.931790 0.852659 4 6 0 -2.538134 -1.672778 1.929450 5 6 0 -1.599088 -2.766866 1.364711 6 6 0 -0.649529 -2.185391 0.357559 7 1 0 -2.201901 0.808018 1.184659 8 1 0 -1.941915 -0.962615 2.512067 9 1 0 -3.231719 -2.153015 2.630039 10 1 0 -1.050814 -3.201688 2.211518 11 1 0 -2.187701 -3.578359 0.931213 12 1 0 -0.078335 -1.325879 0.720449 13 6 0 0.338257 -1.627342 -1.850696 14 1 0 1.032872 -2.247887 -2.429413 15 1 0 -0.273397 -1.096693 -2.588841 16 1 0 0.911724 -0.882984 -1.294897 17 6 0 -1.335789 -3.515425 -1.678926 18 1 0 -2.041274 -3.042911 -2.368935 19 1 0 -0.682251 -4.139995 -2.295634 20 1 0 -1.902033 -4.166155 -1.014839 21 6 0 -4.381167 -1.707966 0.168098 22 1 0 -5.169168 -1.961222 0.885442 23 1 0 -4.850628 -1.154073 -0.645992 24 1 0 -4.016117 -2.656649 -0.237099 25 6 0 -3.514220 1.215514 -0.519597 26 1 0 -3.966215 0.614479 -1.314536 27 1 0 -4.321378 1.845820 -0.122798 28 6 0 -2.427928 2.123468 -1.138332 29 1 0 -1.570938 1.505688 -1.424364 30 1 0 -2.827456 2.548256 -2.066745 31 6 0 -0.862663 3.319588 0.453416 32 1 0 -0.691157 4.211554 1.056324 33 6 0 -2.007347 3.266421 -0.246082 34 6 0 -2.985803 4.407832 -0.180149 35 1 0 -3.974073 4.074663 0.155020 36 1 0 -2.650109 5.191793 0.501550 37 1 0 -3.125670 4.854616 -1.170924 38 6 0 0.237250 2.303637 0.533793 39 1 0 0.307124 1.945765 1.570439 40 1 0 0.017487 1.426169 -0.080674 41 6 0 1.603440 2.885663 0.113742 42 1 0 1.582344 3.102332 -0.957770 43 1 0 1.750137 3.843740 0.626831 44 6 0 2.756663 1.973189 0.445085 45 6 0 3.326344 1.228218 -0.522751 46 1 0 2.942523 1.313193 -1.536720 47 6 0 3.207012 2.007041 1.876555 48 1 0 3.731994 2.947605 2.076571 49 1 0 2.346868 1.985846 2.551721 50 1 0 3.871582 1.188781 2.155850 51 6 0 4.510870 0.367806 -0.362119 52 1 0 5.270860 0.545940 -1.121308 53 1 0 4.962241 0.386881 0.625470 54 17 0 4.138723 -1.446567 -0.663631 55 7 0 2.055439 -3.560552 0.505440 56 1 0 2.281117 -4.372017 -0.069033 57 1 0 2.723032 -2.795751 0.291520 58 1 0 2.129614 -3.816066 1.488790 59 1 0 1.072243 -3.218352 0.291253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2304438 0.1721966 0.1136814 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2042.9161804769 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000132 0.000055 0.000146 Rot= 1.000000 0.000014 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) = -1298.97644730 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11059264D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192285 -0.000955104 -0.001651396 2 6 -0.000366390 -0.000307649 0.000149800 3 6 -0.000039436 0.000617426 -0.000059411 4 6 -0.000022019 0.000083687 -0.000123287 5 6 -0.000037491 -0.000066702 -0.000154895 6 6 -0.000381679 0.000938563 0.001611478 7 1 0.000016892 0.000012786 0.000024762 8 1 0.000011838 0.000001001 -0.000008270 9 1 0.000007386 -0.000015983 -0.000006263 10 1 0.000033862 -0.000030983 0.000029939 11 1 -0.000003295 -0.000018417 0.000015736 12 1 -0.000080457 -0.000219973 -0.000061469 13 6 -0.000134134 -0.000290272 -0.000295615 14 1 -0.000085759 0.000111025 0.000139927 15 1 0.000049964 -0.000065900 0.000088408 16 1 0.000047129 0.000016536 -0.000009598 17 6 0.000586084 -0.000017281 0.000583081 18 1 -0.000533358 0.000282833 -0.000484754 19 1 0.000480562 -0.000284207 -0.000397190 20 1 -0.000272692 -0.000238554 0.000408561 21 6 -0.000323452 0.001157485 -0.000483216 22 1 -0.000335956 -0.000155831 0.000426290 23 1 0.000412107 -0.000368361 0.000313608 24 1 0.000255934 -0.000615308 -0.000423072 25 6 -0.000584045 0.000371231 0.000154276 26 1 0.000251478 0.000269714 0.000282982 27 1 0.000319226 -0.000289163 -0.000227210 28 6 -0.000333820 -0.000022433 0.000107958 29 1 -0.000129940 0.000090880 0.000063426 30 1 -0.000006024 -0.000025474 -0.000001013 31 6 0.000000768 -0.000044916 -0.000024394 32 1 0.000019048 0.000069114 0.000038675 33 6 -0.000074442 0.000065953 0.000054193 34 6 0.000040420 0.000346867 0.000214381 35 1 0.000171349 0.000022818 -0.000068769 36 1 -0.000081242 -0.000121316 -0.000112911 37 1 -0.000018755 -0.000010449 0.000016841 38 6 -0.000097166 -0.000114990 -0.000043325 39 1 0.000004263 0.000004622 -0.000004446 40 1 0.000005454 -0.000007530 -0.000000379 41 6 -0.000064650 -0.000196293 -0.000037345 42 1 0.000001898 0.000005569 -0.000010214 43 1 0.000000244 0.000010899 0.000002837 44 6 -0.000071564 -0.000186970 -0.000001380 45 6 0.000040639 -0.000095559 0.000014633 46 1 -0.000006967 -0.000001279 -0.000000897 47 6 -0.000200874 -0.000266309 0.000046759 48 1 0.000005460 0.000007255 -0.000000459 49 1 0.000007835 0.000007221 -0.000006107 50 1 0.000002888 0.000010252 -0.000003181 51 6 0.000124524 0.000001308 0.000004954 52 1 -0.000001710 -0.000007562 -0.000002764 53 1 0.000008911 0.000005949 0.000051359 54 17 0.001069629 0.000012679 -0.000399345 55 7 -0.000141662 -0.000233691 0.000319469 56 1 -0.000218813 0.000363400 0.000120095 57 1 0.000220347 0.000467811 -0.000221523 58 1 -0.000080603 0.000029114 0.000076019 59 1 0.000339973 -0.000109537 -0.000036349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651396 RMS 0.000311085 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 = 0.17624 NET REACTION COORDINATE UP TO THIS POINT = 15.57970 # 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 -0.549990 -2.458638 -0.964525 2 6 0 -2.968727 0.340074 0.567668 3 6 0 -3.294585 -0.929399 0.853457 4 6 0 -2.539802 -1.671812 1.929122 5 6 0 -1.600921 -2.765702 1.363614 6 6 0 -0.653471 -2.182127 0.356545 7 1 0 -2.206671 0.810794 1.188877 8 1 0 -1.943144 -0.962115 2.511884 9 1 0 -3.233187 -2.152417 2.629664 10 1 0 -1.051478 -3.200282 2.209978 11 1 0 -2.189302 -3.577584 0.930592 12 1 0 -0.083956 -1.321666 0.716922 13 6 0 0.337570 -1.631450 -1.853746 14 1 0 1.034883 -2.250813 -2.429582 15 1 0 -0.275049 -1.105017 -2.593646 16 1 0 0.908339 -0.883664 -1.299601 17 6 0 -1.331467 -3.523587 -1.677668 18 1 0 -2.036351 -3.056535 -2.375026 19 1 0 -0.673130 -4.151934 -2.288803 20 1 0 -1.899270 -4.171477 -1.010158 21 6 0 -4.381088 -1.706576 0.165589 22 1 0 -5.168785 -1.970548 0.883151 23 1 0 -4.849520 -1.152360 -0.646096 24 1 0 -4.008870 -2.652797 -0.248915 25 6 0 -3.517138 1.218089 -0.517005 26 1 0 -3.963168 0.617778 -1.312505 27 1 0 -4.325942 1.844040 -0.124021 28 6 0 -2.432223 2.125957 -1.135648 29 1 0 -1.576529 1.507538 -1.422771 30 1 0 -2.832660 2.550945 -2.063589 31 6 0 -0.862522 3.319785 0.453561 32 1 0 -0.688190 4.212184 1.055610 33 6 0 -2.008266 3.268438 -0.244492 34 6 0 -2.984488 4.411706 -0.178482 35 1 0 -3.972521 4.079676 0.157063 36 1 0 -2.647738 5.195383 0.502450 37 1 0 -3.124400 4.858059 -1.169480 38 6 0 0.235822 2.301917 0.533127 39 1 0 0.305415 1.943410 1.569556 40 1 0 0.014531 1.425042 -0.081724 41 6 0 1.602580 2.882582 0.113021 42 1 0 1.581842 3.098584 -0.958672 43 1 0 1.749713 3.840935 0.625501 44 6 0 2.755671 1.970205 0.445026 45 6 0 3.327231 1.226677 -0.522819 46 1 0 2.944567 1.312026 -1.537194 47 6 0 3.204290 2.003027 1.877084 48 1 0 3.728523 2.943655 2.078674 49 1 0 2.343267 1.980738 2.551112 50 1 0 3.868878 1.184813 2.156507 51 6 0 4.512918 0.367939 -0.361497 52 1 0 5.273990 0.548319 -1.119121 53 1 0 4.962521 0.386434 0.627110 54 17 0 4.144213 -1.446629 -0.666116 55 7 0 2.057412 -3.553541 0.509054 56 1 0 2.280355 -4.370319 -0.058213 57 1 0 2.724255 -2.788200 0.284825 58 1 0 2.131987 -3.797638 1.496114 59 1 0 1.075379 -3.213747 0.291795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2304536 0.1720142 0.1136080 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2042.5495609566 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000032 -0.000037 0.000027 Rot= 1.000000 0.000016 0.000018 -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) = -1298.97649851 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11064197D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209598 0.000510177 0.001629015 2 6 -0.000084393 0.000589200 0.000189764 3 6 -0.000234598 -0.000483180 0.000072004 4 6 -0.000197664 0.000074725 0.000065517 5 6 -0.000205296 0.000246057 0.000018758 6 6 -0.000024877 -0.000792168 -0.001937916 7 1 -0.000013725 -0.000042669 -0.000042715 8 1 -0.000001972 -0.000008142 0.000014123 9 1 -0.000003078 0.000012687 0.000014747 10 1 -0.000014960 0.000018734 -0.000008146 11 1 0.000010760 0.000015112 -0.000010696 12 1 0.000102542 0.000266837 0.000078608 13 6 -0.000062351 -0.000214545 -0.000086768 14 1 0.000083585 -0.000082787 -0.000073062 15 1 -0.000017164 0.000054544 -0.000078066 16 1 -0.000031808 -0.000001236 0.000010268 17 6 0.000241191 -0.000988388 -0.000288253 18 1 0.000311698 -0.000171566 0.000363946 19 1 -0.000357760 0.000297991 0.000231228 20 1 0.000105395 0.000159168 -0.000234461 21 6 0.000510015 -0.001815283 0.000239956 22 1 0.000786834 0.000309154 -0.000782703 23 1 -0.000530754 0.000462006 -0.000402396 24 1 -0.000570012 0.001228593 0.000744921 25 6 0.000774119 -0.000092200 0.000394108 26 1 -0.000567976 -0.000744520 -0.000762150 27 1 -0.000770943 0.000791789 0.000487620 28 6 0.000005398 0.000348125 0.000140638 29 1 0.000096276 -0.000020523 -0.000049230 30 1 0.000003641 0.000007659 0.000012754 31 6 -0.000021390 0.000102991 0.000020606 32 1 -0.000041273 -0.000109389 -0.000067597 33 6 -0.000003079 0.000136253 0.000099944 34 6 0.000145748 0.000214281 0.000003156 35 1 -0.000119789 -0.000027285 0.000028647 36 1 0.000021860 0.000028009 0.000036594 37 1 -0.000000568 -0.000015450 0.000033131 38 6 -0.000130352 -0.000088123 -0.000049493 39 1 0.000005575 0.000004323 0.000006842 40 1 0.000010865 0.000019979 0.000005343 41 6 -0.000073277 -0.000207773 -0.000079137 42 1 0.000000218 0.000014278 0.000018963 43 1 -0.000000627 0.000009529 0.000002797 44 6 -0.000077141 -0.000192916 -0.000000449 45 6 0.000077137 -0.000098946 0.000000176 46 1 -0.000005437 0.000010113 0.000002511 47 6 -0.000224410 -0.000275246 0.000051796 48 1 0.000010874 0.000012490 0.000000064 49 1 0.000020214 0.000012992 -0.000006162 50 1 0.000005675 0.000017705 -0.000005823 51 6 0.000122326 0.000006095 0.000133871 52 1 -0.000024004 -0.000015180 0.000005950 53 1 -0.000023541 -0.000002105 -0.000071886 54 17 0.001051721 -0.000016435 -0.000411650 55 7 0.000683060 0.001049950 0.000561119 56 1 0.000116240 0.000054348 0.000162522 57 1 -0.000368217 -0.000687243 0.000225804 58 1 0.000004621 0.000092697 -0.000720163 59 1 -0.000295559 0.000014707 0.000061110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937916 RMS 0.000389510 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 = 0.17617 NET REACTION COORDINATE UP TO THIS POINT = 15.75586 # 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 -0.551082 -2.460607 -0.964597 2 6 0 -2.971984 0.342702 0.570044 3 6 0 -3.295147 -0.928880 0.852515 4 6 0 -2.541140 -1.670776 1.928648 5 6 0 -1.602391 -2.764418 1.362712 6 6 0 -0.655193 -2.182757 0.353515 7 1 0 -2.212378 0.814254 1.193762 8 1 0 -1.944780 -0.961104 2.511721 9 1 0 -3.234720 -2.151533 2.628936 10 1 0 -1.052224 -3.198680 2.208725 11 1 0 -2.191243 -3.576502 0.930657 12 1 0 -0.089772 -1.317473 0.711714 13 6 0 0.336032 -1.635080 -1.856378 14 1 0 1.036383 -2.255889 -2.427946 15 1 0 -0.276513 -1.113987 -2.600698 16 1 0 0.903470 -0.882896 -1.304645 17 6 0 -1.326583 -3.532281 -1.676143 18 1 0 -2.031570 -3.071605 -2.376824 19 1 0 -0.664609 -4.159921 -2.282808 20 1 0 -1.893552 -4.179642 -1.008089 21 6 0 -4.379433 -1.706290 0.162369 22 1 0 -5.164789 -1.967545 0.877993 23 1 0 -4.852317 -1.148686 -0.647638 24 1 0 -4.011015 -2.649392 -0.248916 25 6 0 -3.520887 1.221704 -0.513350 26 1 0 -3.977268 0.621478 -1.307524 27 1 0 -4.325526 1.855676 -0.114046 28 6 0 -2.434805 2.128045 -1.134393 29 1 0 -1.580136 1.509654 -1.423653 30 1 0 -2.837516 2.554044 -2.060818 31 6 0 -0.862533 3.319960 0.453630 32 1 0 -0.686463 4.212026 1.055193 33 6 0 -2.008878 3.269975 -0.243380 34 6 0 -2.983028 4.415132 -0.176725 35 1 0 -3.972028 4.085418 0.158447 36 1 0 -2.644692 5.197431 0.504855 37 1 0 -3.121944 4.862937 -1.166990 38 6 0 0.234293 2.300491 0.532480 39 1 0 0.303580 1.941239 1.568678 40 1 0 0.011362 1.424332 -0.082805 41 6 0 1.601646 2.879582 0.112188 42 1 0 1.581180 3.094889 -0.959620 43 1 0 1.749341 3.838212 0.623990 44 6 0 2.754550 1.967218 0.444890 45 6 0 3.328121 1.225179 -0.522902 46 1 0 2.946910 1.311190 -1.537771 47 6 0 3.201262 1.998790 1.877601 48 1 0 3.724537 2.939467 2.081239 49 1 0 2.339352 1.974826 2.550381 50 1 0 3.865999 1.180678 2.156875 51 6 0 4.514637 0.367690 -0.360767 52 1 0 5.276795 0.550480 -1.116739 53 1 0 4.962661 0.385630 0.628465 54 17 0 4.149084 -1.446656 -0.668363 55 7 0 2.058952 -3.544842 0.512766 56 1 0 2.282952 -4.363483 -0.050232 57 1 0 2.726010 -2.782387 0.286640 58 1 0 2.132908 -3.785342 1.499042 59 1 0 1.075733 -3.206843 0.294827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2304854 0.1718723 0.1135511 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2042.3266494625 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000151 0.000101 0.000147 Rot= 1.000000 0.000015 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) = -1298.97655763 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 0.11049069D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109777 -0.000727548 -0.001344545 2 6 -0.000246137 -0.000050553 0.000200676 3 6 0.000084657 0.000571118 -0.000139812 4 6 -0.000022063 0.000002925 -0.000084382 5 6 -0.000058794 -0.000015867 -0.000084092 6 6 -0.000299257 0.000759644 0.000991166 7 1 -0.000043307 -0.000072655 -0.000088331 8 1 0.000002074 0.000004802 -0.000003083 9 1 0.000014703 -0.000014022 -0.000009060 10 1 0.000002354 -0.000015827 0.000003957 11 1 0.000016164 -0.000018851 0.000017623 12 1 -0.000097001 -0.000255899 -0.000047735 13 6 -0.000131195 -0.000230511 -0.000277425 14 1 -0.000112617 0.000118044 0.000128417 15 1 0.000114536 -0.000074345 0.000133835 16 1 -0.000025316 -0.000028516 -0.000027262 17 6 0.000264983 -0.000433115 0.000137921 18 1 0.000139896 0.000042295 0.000159945 19 1 -0.000041183 0.000078000 0.000030564 20 1 0.000002317 -0.000008663 0.000007425 21 6 -0.000394739 0.002168218 -0.000654102 22 1 -0.000938482 -0.000358655 0.000866466 23 1 0.000523682 -0.000524517 0.000474305 24 1 0.000676023 -0.001355683 -0.000784677 25 6 -0.001389776 0.000613473 0.000202222 26 1 0.000526896 0.000646640 0.000657523 27 1 0.000738615 -0.000826582 -0.000453973 28 6 -0.000527213 0.000137483 0.000098040 29 1 0.000162254 -0.000160225 -0.000073380 30 1 0.000069838 -0.000000096 -0.000058063 31 6 -0.000001277 -0.000053173 -0.000013642 32 1 -0.000013886 0.000029121 0.000030404 33 6 -0.000091424 0.000177532 0.000037212 34 6 0.000110462 0.000144147 0.000090884 35 1 -0.000065342 -0.000059130 0.000020258 36 1 0.000045141 0.000071384 0.000086324 37 1 0.000010263 -0.000008113 -0.000107968 38 6 -0.000100810 -0.000126601 -0.000062735 39 1 0.000006820 0.000018164 0.000005466 40 1 0.000024177 0.000010965 0.000009718 41 6 -0.000070314 -0.000209059 -0.000061865 42 1 0.000003195 0.000025521 0.000001031 43 1 0.000002555 0.000021588 0.000006887 44 6 -0.000076072 -0.000195617 -0.000010163 45 6 0.000050793 -0.000080367 0.000005756 46 1 -0.000011214 0.000010403 0.000007771 47 6 -0.000245223 -0.000307734 0.000042085 48 1 0.000013982 0.000032704 -0.000008354 49 1 0.000007774 0.000027714 0.000013882 50 1 0.000025486 0.000009688 -0.000000320 51 6 0.000162391 -0.000005170 0.000062255 52 1 -0.000031308 -0.000017479 -0.000002447 53 1 -0.000004997 0.000002567 -0.000006618 54 17 0.001036667 0.000011993 -0.000409059 55 7 -0.000461644 0.000819837 -0.000067893 56 1 0.000088581 -0.000382420 -0.000242991 57 1 0.000190693 0.000289241 -0.000066688 58 1 0.000128295 -0.000200280 0.000713641 59 1 0.000144544 -0.000027942 -0.000052992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168218 RMS 0.000373214 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 = 0.17265 NET REACTION COORDINATE UP TO THIS POINT = 15.92852 # 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 -0.549919 -2.465055 -0.966436 2 6 0 -2.974953 0.345211 0.571849 3 6 0 -3.297106 -0.926376 0.852729 4 6 0 -2.542333 -1.670111 1.927656 5 6 0 -1.603860 -2.763622 1.361363 6 6 0 -0.658129 -2.181014 0.351588 7 1 0 -2.214779 0.815365 1.194984 8 1 0 -1.945814 -0.960915 2.511193 9 1 0 -3.235976 -2.151065 2.627697 10 1 0 -1.052854 -3.197236 2.207174 11 1 0 -2.192423 -3.576356 0.930204 12 1 0 -0.095387 -1.314022 0.707735 13 6 0 0.335121 -1.638789 -1.859034 14 1 0 1.038603 -2.258310 -2.427394 15 1 0 -0.278033 -1.122594 -2.605664 16 1 0 0.898516 -0.882616 -1.308870 17 6 0 -1.322187 -3.540330 -1.674405 18 1 0 -2.026536 -3.082599 -2.375192 19 1 0 -0.659150 -4.167647 -2.278414 20 1 0 -1.887874 -4.187231 -1.005311 21 6 0 -4.379764 -1.704583 0.160440 22 1 0 -5.165640 -1.979464 0.876640 23 1 0 -4.852483 -1.147588 -0.646767 24 1 0 -4.001079 -2.645462 -0.261962 25 6 0 -3.525632 1.226535 -0.509009 26 1 0 -3.982974 0.629035 -1.302276 27 1 0 -4.327917 1.858442 -0.107791 28 6 0 -2.438486 2.130139 -1.132805 29 1 0 -1.585423 1.508180 -1.422764 30 1 0 -2.840368 2.556348 -2.059575 31 6 0 -0.862712 3.319552 0.453705 32 1 0 -0.685573 4.210852 1.055818 33 6 0 -2.009385 3.271645 -0.242838 34 6 0 -2.981737 4.418110 -0.175213 35 1 0 -3.971279 4.090213 0.160989 36 1 0 -2.640800 5.199934 0.506286 37 1 0 -3.120359 4.866086 -1.165634 38 6 0 0.232988 2.298879 0.531764 39 1 0 0.302047 1.939176 1.567816 40 1 0 0.009067 1.423346 -0.083942 41 6 0 1.600824 2.876804 0.111544 42 1 0 1.580768 3.091956 -0.960280 43 1 0 1.748996 3.835538 0.623048 44 6 0 2.753481 1.964327 0.444887 45 6 0 3.329099 1.223903 -0.522935 46 1 0 2.949192 1.310821 -1.538204 47 6 0 3.198373 1.994751 1.878209 48 1 0 3.720428 2.935795 2.083454 49 1 0 2.335794 1.969230 2.550063 50 1 0 3.863746 1.177080 2.157301 51 6 0 4.516692 0.367852 -0.360462 52 1 0 5.278991 0.552677 -1.115578 53 1 0 4.963878 0.385395 0.629022 54 17 0 4.154592 -1.446649 -0.670480 55 7 0 2.059914 -3.537764 0.516308 56 1 0 2.285905 -4.364079 -0.037700 57 1 0 2.726825 -2.776114 0.282808 58 1 0 2.136160 -3.767248 1.507225 59 1 0 1.076849 -3.202613 0.294863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2305112 0.1716965 0.1134783 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2041.9910993082 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000033 -0.000043 0.000099 Rot= 1.000000 0.000013 0.000010 -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) = -1298.97661509 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11330328D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071490 0.000086170 0.000746767 2 6 -0.000320635 0.000408018 -0.000018181 3 6 -0.000295313 -0.000355210 0.000107795 4 6 -0.000159297 0.000169582 -0.000051705 5 6 -0.000119699 0.000139881 -0.000099340 6 6 -0.000179819 -0.000238581 -0.000702411 7 1 0.000195863 0.000134719 0.000126185 8 1 0.000011575 -0.000010938 0.000002132 9 1 -0.000005312 0.000002675 0.000009080 10 1 0.000018370 -0.000004512 0.000013706 11 1 0.000005474 0.000007834 -0.000013566 12 1 0.000071164 0.000111380 0.000034284 13 6 -0.000072106 -0.000290256 -0.000213968 14 1 0.000074332 -0.000010929 -0.000020451 15 1 -0.000037677 0.000057646 -0.000057777 16 1 0.000024237 0.000010103 0.000036344 17 6 0.000567673 -0.000569509 0.000726860 18 1 -0.000571063 0.000336552 -0.000570532 19 1 0.000331884 -0.000291725 -0.000383982 20 1 -0.000106473 -0.000073176 0.000181894 21 6 0.000423915 -0.002337362 0.000219515 22 1 0.001044375 0.000388989 -0.000959796 23 1 -0.000518938 0.000480969 -0.000404058 24 1 -0.000775935 0.001503767 0.000895652 25 6 0.000076442 0.000140783 0.000167192 26 1 -0.000004458 -0.000091381 -0.000084401 27 1 -0.000082254 0.000163911 0.000024836 28 6 -0.000158098 -0.000075364 0.000082247 29 1 -0.000261915 0.000242216 0.000139944 30 1 -0.000020697 -0.000046028 0.000017020 31 6 -0.000010180 -0.000067293 -0.000038478 32 1 0.000036148 0.000125709 0.000068654 33 6 -0.000069234 -0.000001447 0.000050687 34 6 0.000106627 0.000382910 0.000193316 35 1 0.000104301 -0.000013003 -0.000045179 36 1 -0.000096904 -0.000091100 -0.000097808 37 1 -0.000020890 -0.000021018 0.000015987 38 6 -0.000090451 -0.000118789 -0.000045390 39 1 0.000007608 0.000002962 0.000001572 40 1 0.000004998 -0.000026474 -0.000009908 41 6 -0.000058136 -0.000192998 -0.000033895 42 1 0.000003301 0.000012686 -0.000014777 43 1 -0.000001007 0.000021192 0.000013050 44 6 -0.000064135 -0.000186727 -0.000010941 45 6 0.000047910 -0.000076853 0.000011760 46 1 -0.000012838 0.000000790 0.000000569 47 6 -0.000212349 -0.000281654 0.000038928 48 1 0.000009958 0.000014449 -0.000008945 49 1 0.000003521 0.000017870 0.000007051 50 1 0.000017126 0.000011020 0.000002213 51 6 0.000040425 -0.000020666 0.000024442 52 1 0.000056387 0.000012990 -0.000060008 53 1 0.000021439 0.000016398 0.000073751 54 17 0.000985405 -0.000006914 -0.000396467 55 7 0.000781106 -0.000187381 0.000900282 56 1 -0.000262901 0.000863043 0.000471714 57 1 -0.000119178 -0.000219708 -0.000076298 58 1 -0.000231791 0.000166996 -0.001033097 59 1 -0.000060388 -0.000127214 0.000045931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337362 RMS 0.000354061 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 = 0.17318 NET REACTION COORDINATE UP TO THIS POINT = 16.10170 # 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 -0.550555 -2.467414 -0.967012 2 6 0 -2.978627 0.348441 0.574816 3 6 0 -3.298040 -0.925526 0.851756 4 6 0 -2.543893 -1.668809 1.926911 5 6 0 -1.605476 -2.762124 1.360321 6 6 0 -0.660499 -2.180138 0.349521 7 1 0 -2.220887 0.820014 1.201069 8 1 0 -1.947429 -0.959769 2.510642 9 1 0 -3.237605 -2.150063 2.626752 10 1 0 -1.053612 -3.195467 2.205775 11 1 0 -2.194085 -3.575154 0.929791 12 1 0 -0.100539 -1.310055 0.703281 13 6 0 0.333760 -1.642473 -1.861992 14 1 0 1.040797 -2.262503 -2.425999 15 1 0 -0.279490 -1.131513 -2.612650 16 1 0 0.893911 -0.882170 -1.313794 17 6 0 -1.317634 -3.549041 -1.672145 18 1 0 -2.021585 -3.097935 -2.382438 19 1 0 -0.648695 -4.180252 -2.270010 20 1 0 -1.884144 -4.193353 -0.999929 21 6 0 -4.377744 -1.705642 0.156692 22 1 0 -5.161071 -1.978048 0.870614 23 1 0 -4.855418 -1.145438 -0.648756 24 1 0 -4.002608 -2.642837 -0.261405 25 6 0 -3.528375 1.229280 -0.506433 26 1 0 -3.982304 0.631697 -1.299937 27 1 0 -4.331795 1.859608 -0.107708 28 6 0 -2.442596 2.132890 -1.130124 29 1 0 -1.590710 1.511329 -1.420775 30 1 0 -2.845714 2.559285 -2.056243 31 6 0 -0.862454 3.319941 0.453886 32 1 0 -0.682016 4.211870 1.055053 33 6 0 -2.010350 3.273871 -0.241028 34 6 0 -2.980233 4.422507 -0.173323 35 1 0 -3.969704 4.095914 0.163772 36 1 0 -2.638123 5.204385 0.507210 37 1 0 -3.119012 4.869648 -1.164193 38 6 0 0.231583 2.297140 0.530924 39 1 0 0.300338 1.936504 1.566671 40 1 0 0.006084 1.422287 -0.085358 41 6 0 1.600041 2.873747 0.110846 42 1 0 1.580434 3.088531 -0.961088 43 1 0 1.748599 3.832589 0.622048 44 6 0 2.752497 1.961230 0.444741 45 6 0 3.329998 1.222370 -0.523145 46 1 0 2.951361 1.309959 -1.538827 47 6 0 3.195467 1.990457 1.878720 48 1 0 3.716075 2.931877 2.085803 49 1 0 2.331959 1.963124 2.549376 50 1 0 3.861415 1.173234 2.157859 51 6 0 4.518547 0.367644 -0.360041 52 1 0 5.282152 0.554898 -1.113615 53 1 0 4.964075 0.384778 0.630443 54 17 0 4.159288 -1.446820 -0.672885 55 7 0 2.061959 -3.529792 0.520392 56 1 0 2.286155 -4.354256 -0.031995 57 1 0 2.728133 -2.768871 0.283058 58 1 0 2.136504 -3.756808 1.509269 59 1 0 1.078350 -3.196753 0.298576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2305213 0.1715545 0.1134151 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2041.7503494262 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000092 0.000042 0.000073 Rot= 1.000000 0.000020 0.000014 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97666629 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 0.11258048D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030401 -0.000369846 -0.000343368 2 6 -0.000173863 -0.000297205 0.000328201 3 6 0.000056403 0.000585432 -0.000146680 4 6 -0.000057875 0.000003642 0.000005240 5 6 -0.000056265 0.000046142 -0.000015545 6 6 -0.000191024 0.000198972 -0.000127792 7 1 -0.000145205 -0.000132095 -0.000099540 8 1 -0.000000926 0.000007480 0.000006576 9 1 0.000007332 0.000006114 0.000003682 10 1 -0.000015755 -0.000010606 0.000016203 11 1 0.000007317 -0.000002647 0.000015045 12 1 -0.000011649 -0.000027265 0.000029001 13 6 -0.000055358 -0.000219412 -0.000230427 14 1 -0.000092301 0.000075423 0.000076149 15 1 0.000105365 -0.000045076 0.000131939 16 1 -0.000056418 -0.000036954 -0.000055214 17 6 0.000176966 -0.000797891 -0.000766608 18 1 0.000710064 -0.000423722 0.000862188 19 1 -0.000595167 0.000595651 0.000481018 20 1 0.000071365 0.000227854 -0.000312758 21 6 -0.000467949 0.002476349 -0.000506854 22 1 -0.000816234 -0.000311902 0.000860348 23 1 0.000588440 -0.000550497 0.000449092 24 1 0.000728193 -0.001432278 -0.000902309 25 6 0.000389306 0.000083146 0.000392920 26 1 -0.000433941 -0.000586696 -0.000584799 27 1 -0.000527635 0.000548648 0.000323180 28 6 -0.000091273 0.000430838 0.000171279 29 1 0.000210576 -0.000123925 -0.000110545 30 1 0.000015322 0.000005787 0.000004987 31 6 -0.000020393 0.000126275 0.000039978 32 1 -0.000068657 -0.000167353 -0.000110687 33 6 0.000022477 0.000174193 0.000137272 34 6 0.000101062 0.000218036 0.000047725 35 1 -0.000042420 -0.000005602 -0.000016958 36 1 0.000002675 -0.000032667 -0.000019611 37 1 -0.000015981 -0.000029242 0.000075251 38 6 -0.000138642 -0.000088808 -0.000060550 39 1 0.000003850 0.000012001 0.000005452 40 1 0.000014080 0.000035240 0.000013102 41 6 -0.000076738 -0.000218909 -0.000063556 42 1 0.000000517 0.000021500 0.000006121 43 1 0.000002963 0.000026346 0.000010068 44 6 -0.000071858 -0.000188997 0.000004774 45 6 0.000082786 -0.000087397 -0.000001302 46 1 -0.000016213 0.000007395 0.000001167 47 6 -0.000235820 -0.000298132 0.000051353 48 1 0.000020213 0.000019674 -0.000005159 49 1 0.000027696 0.000021150 -0.000007809 50 1 0.000009918 0.000024739 -0.000009109 51 6 0.000176548 0.000031497 0.000079472 52 1 -0.000077959 -0.000043298 0.000039415 53 1 -0.000026209 -0.000010197 -0.000068193 54 17 0.000985542 0.000030061 -0.000393212 55 7 -0.000478857 0.001966823 -0.000310169 56 1 0.000334971 -0.001190713 -0.000635673 57 1 -0.000007490 -0.000011768 0.000149357 58 1 0.000235951 -0.000311268 0.001113927 59 1 0.000008575 0.000045963 -0.000027055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476349 RMS 0.000402502 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 = 0.17319 NET REACTION COORDINATE UP TO THIS POINT = 16.27489 # 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 -0.550180 -2.471216 -0.968185 2 6 0 -2.981381 0.349994 0.576559 3 6 0 -3.299650 -0.923633 0.852217 4 6 0 -2.544990 -1.667925 1.926635 5 6 0 -1.606682 -2.761126 1.359352 6 6 0 -0.663120 -2.179111 0.346962 7 1 0 -2.225892 0.822274 1.204862 8 1 0 -1.948452 -0.958982 2.510442 9 1 0 -3.238699 -2.149207 2.626410 10 1 0 -1.054035 -3.193963 2.204537 11 1 0 -2.195606 -3.574410 0.929759 12 1 0 -0.106945 -1.305526 0.698368 13 6 0 0.332645 -1.646424 -1.864775 14 1 0 1.043169 -2.265888 -2.424711 15 1 0 -0.281200 -1.141572 -2.618783 16 1 0 0.888096 -0.881098 -1.319117 17 6 0 -1.312439 -3.557675 -1.670961 18 1 0 -2.017027 -3.111980 -2.378911 19 1 0 -0.642624 -4.185838 -2.266213 20 1 0 -1.876920 -4.202400 -0.998766 21 6 0 -4.377840 -1.702936 0.154548 22 1 0 -5.160416 -1.986366 0.869097 23 1 0 -4.854310 -1.142374 -0.648102 24 1 0 -3.994813 -2.638076 -0.275568 25 6 0 -3.531698 1.232549 -0.503190 26 1 0 -3.995865 0.635572 -1.295432 27 1 0 -4.330521 1.870804 -0.098298 28 6 0 -2.444706 2.134754 -1.129048 29 1 0 -1.593582 1.513533 -1.422222 30 1 0 -2.850259 2.562370 -2.053477 31 6 0 -0.862472 3.319920 0.454030 32 1 0 -0.680538 4.211462 1.054682 33 6 0 -2.010841 3.275070 -0.239901 34 6 0 -2.979034 4.425166 -0.171498 35 1 0 -3.969147 4.100495 0.165181 36 1 0 -2.635756 5.205786 0.509561 37 1 0 -3.117222 4.873803 -1.161486 38 6 0 0.230136 2.295671 0.530232 39 1 0 0.298435 1.933922 1.565619 40 1 0 0.003114 1.421784 -0.086835 41 6 0 1.599176 2.870972 0.110357 42 1 0 1.579956 3.085563 -0.961616 43 1 0 1.748201 3.829875 0.621356 44 6 0 2.751509 1.958461 0.444674 45 6 0 3.330948 1.221265 -0.523315 46 1 0 2.953509 1.309584 -1.539389 47 6 0 3.192656 1.986173 1.879235 48 1 0 3.711423 2.928020 2.088771 49 1 0 2.328333 1.955994 2.548653 50 1 0 3.859527 1.169534 2.157765 51 6 0 4.520317 0.367766 -0.359686 52 1 0 5.284470 0.556821 -1.112023 53 1 0 4.964646 0.384286 0.631228 54 17 0 4.163967 -1.446605 -0.674951 55 7 0 2.062291 -3.521694 0.523708 56 1 0 2.289144 -4.355862 -0.018456 57 1 0 2.728674 -2.762786 0.280003 58 1 0 2.138971 -3.736919 1.517925 59 1 0 1.078524 -3.191321 0.298897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2305526 0.1714111 0.1133619 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2041.4784272795 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000083 0.000034 0.000123 Rot= 1.000000 0.000014 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) = -1298.97671795 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11679952D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044680 -0.000271187 -0.000224576 2 6 -0.000115066 0.000808048 0.000159692 3 6 -0.000148866 -0.000304050 0.000050538 4 6 -0.000129414 0.000073682 -0.000069061 5 6 -0.000166539 0.000148141 -0.000103348 6 6 -0.000242749 0.000219644 0.000056541 7 1 0.000012788 -0.000107477 -0.000167636 8 1 0.000010427 -0.000010668 0.000010080 9 1 0.000018734 -0.000026512 0.000015778 10 1 0.000024226 -0.000011013 0.000005373 11 1 0.000013483 -0.000016440 0.000005297 12 1 -0.000006994 -0.000104356 -0.000018825 13 6 -0.000165840 -0.000265823 -0.000246768 14 1 -0.000000736 0.000033882 0.000044801 15 1 0.000034371 0.000020426 0.000026608 16 1 0.000026509 -0.000007040 0.000029002 17 6 0.000526034 -0.000472542 0.001053264 18 1 -0.000579446 0.000501653 -0.000649890 19 1 0.000434265 -0.000354377 -0.000429072 20 1 -0.000084587 -0.000117007 0.000217406 21 6 0.000777615 -0.001919826 -0.000240502 22 1 0.000429046 0.000117300 -0.000514602 23 1 -0.000494287 0.000433905 -0.000323321 24 1 -0.000647038 0.001263990 0.000863461 25 6 -0.001524635 0.000656987 0.000238562 26 1 0.000617419 0.000732905 0.000721574 27 1 0.000815292 -0.000988239 -0.000512772 28 6 -0.000588916 0.000154482 0.000083945 29 1 0.000195101 -0.000228518 -0.000096188 30 1 0.000088409 -0.000008189 -0.000070313 31 6 0.000030190 -0.000046071 0.000006268 32 1 -0.000024225 0.000012229 0.000028674 33 6 -0.000095228 0.000207039 0.000039842 34 6 0.000110297 0.000162807 0.000101263 35 1 -0.000091947 -0.000070569 0.000020977 36 1 0.000056843 0.000054804 0.000086954 37 1 0.000008114 -0.000018647 -0.000115400 38 6 -0.000101549 -0.000127352 -0.000074166 39 1 0.000008492 0.000025774 0.000009567 40 1 0.000035353 0.000012799 0.000014723 41 6 -0.000066018 -0.000199931 -0.000052411 42 1 0.000001105 0.000027710 0.000003721 43 1 0.000000195 0.000028870 0.000003958 44 6 -0.000070698 -0.000191636 -0.000008901 45 6 0.000054830 -0.000068556 -0.000004129 46 1 -0.000011806 0.000008046 0.000007301 47 6 -0.000246805 -0.000336325 0.000046193 48 1 0.000021987 0.000039214 -0.000010366 49 1 0.000010279 0.000041236 0.000019238 50 1 0.000030611 0.000017001 -0.000000062 51 6 0.000109879 -0.000025886 0.000069630 52 1 0.000001487 -0.000001813 -0.000031098 53 1 0.000002736 0.000015570 -0.000002322 54 17 0.000953537 0.000015563 -0.000399575 55 7 0.000681191 -0.000451095 0.001093837 56 1 -0.000321145 0.001040913 0.000550178 57 1 -0.000026384 -0.000124106 -0.000138005 58 1 -0.000205253 0.000124399 -0.001146219 59 1 -0.000029355 -0.000123766 -0.000034719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919826 RMS 0.000380476 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 = 0.17255 NET REACTION COORDINATE UP TO THIS POINT = 16.44744 # 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 -0.549962 -2.474667 -0.969407 2 6 0 -2.984988 0.353812 0.579024 3 6 0 -3.300682 -0.921934 0.851280 4 6 0 -2.546339 -1.666919 1.925485 5 6 0 -1.608364 -2.759912 1.358111 6 6 0 -0.665755 -2.177977 0.344942 7 1 0 -2.228335 0.823993 1.206074 8 1 0 -1.949784 -0.958440 2.509873 9 1 0 -3.240108 -2.148449 2.625089 10 1 0 -1.054703 -3.192187 2.203039 11 1 0 -2.197014 -3.573922 0.929501 12 1 0 -0.112082 -1.302285 0.694204 13 6 0 0.331423 -1.650177 -1.867549 14 1 0 1.045193 -2.269161 -2.423741 15 1 0 -0.282439 -1.149893 -2.624428 16 1 0 0.883591 -0.881308 -1.323432 17 6 0 -1.308371 -3.565688 -1.668617 18 1 0 -2.012141 -3.123793 -2.382897 19 1 0 -0.634516 -4.196027 -2.259703 20 1 0 -1.873228 -4.208688 -0.994378 21 6 0 -4.375935 -1.703455 0.151062 22 1 0 -5.157492 -1.991127 0.864486 23 1 0 -4.857702 -1.140570 -0.649122 24 1 0 -3.992740 -2.634650 -0.276983 25 6 0 -3.536683 1.237420 -0.499175 26 1 0 -3.996570 0.641890 -1.291250 27 1 0 -4.335918 1.869972 -0.095932 28 6 0 -2.448902 2.137434 -1.127104 29 1 0 -1.599729 1.511259 -1.420706 30 1 0 -2.852912 2.564957 -2.052327 31 6 0 -0.862577 3.319743 0.454259 32 1 0 -0.679807 4.210133 1.055858 33 6 0 -2.011330 3.277332 -0.239194 34 6 0 -2.977861 4.428529 -0.169622 35 1 0 -3.968381 4.104982 0.167537 36 1 0 -2.632378 5.208279 0.511754 37 1 0 -3.115846 4.877482 -1.159637 38 6 0 0.228812 2.294159 0.529531 39 1 0 0.296865 1.931950 1.564774 40 1 0 0.000911 1.420930 -0.088025 41 6 0 1.598416 2.868181 0.109817 42 1 0 1.579658 3.082823 -0.962138 43 1 0 1.747997 3.827152 0.620638 44 6 0 2.750383 1.955333 0.444685 45 6 0 3.331822 1.219862 -0.523445 46 1 0 2.955552 1.309162 -1.539857 47 6 0 3.189834 1.981837 1.879819 48 1 0 3.707257 2.924210 2.090740 49 1 0 2.325034 1.950115 2.548551 50 1 0 3.857706 1.165907 2.158052 51 6 0 4.522321 0.367780 -0.359733 52 1 0 5.286460 0.559011 -1.111476 53 1 0 4.966179 0.384183 0.631267 54 17 0 4.169285 -1.446751 -0.677350 55 7 0 2.064324 -3.514738 0.528692 56 1 0 2.290590 -4.348036 -0.011134 57 1 0 2.730222 -2.756599 0.281423 58 1 0 2.139481 -3.727461 1.521260 59 1 0 1.080217 -3.186802 0.301611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2305668 0.1712411 0.1132880 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2041.1710831285 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000075 -0.000039 0.000091 Rot= 1.000000 0.000015 0.000010 -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) = -1298.97678667 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11676829D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056602 -0.000042948 0.000361561 2 6 -0.000455231 -0.000381511 -0.000057250 3 6 -0.000115649 0.000281371 -0.000079347 4 6 -0.000065353 0.000137173 -0.000032811 5 6 -0.000046286 0.000060470 -0.000046545 6 6 -0.000156085 -0.000085835 -0.000503539 7 1 0.000208342 0.000222574 0.000273768 8 1 0.000004009 -0.000002484 -0.000005361 9 1 -0.000014616 0.000019603 -0.000016951 10 1 -0.000013459 -0.000001062 -0.000003893 11 1 0.000010401 0.000006135 -0.000001932 12 1 0.000044558 0.000039922 0.000026019 13 6 -0.000036542 -0.000260305 -0.000157590 14 1 0.000010358 -0.000004822 -0.000013988 15 1 -0.000008365 0.000039618 -0.000003200 16 1 -0.000004147 -0.000004188 0.000008900 17 6 0.000269892 -0.000658343 -0.000207604 18 1 0.000183559 -0.000109390 0.000269656 19 1 -0.000170435 0.000132460 0.000062087 20 1 -0.000004132 0.000090506 -0.000067457 21 6 -0.000829575 0.000923925 0.000285180 22 1 0.000226693 0.000203382 -0.000139077 23 1 0.000269755 -0.000311687 0.000253130 24 1 0.000400490 -0.000660560 -0.000527814 25 6 0.000719310 -0.000085824 0.000084726 26 1 -0.000298316 -0.000419909 -0.000428882 27 1 -0.000507334 0.000651185 0.000315975 28 6 0.000098102 -0.000169517 0.000062006 29 1 -0.000383781 0.000427297 0.000201329 30 1 -0.000036602 -0.000036122 0.000020753 31 6 -0.000061474 -0.000118076 -0.000078030 32 1 0.000068837 0.000187411 0.000101325 33 6 -0.000070036 -0.000099228 0.000032788 34 6 0.000108277 0.000304661 0.000166439 35 1 0.000030592 -0.000024990 -0.000004590 36 1 -0.000068703 -0.000022990 -0.000052787 37 1 -0.000002057 -0.000000050 -0.000010357 38 6 -0.000084685 -0.000105626 -0.000048599 39 1 0.000009140 0.000004602 0.000001503 40 1 -0.000005933 -0.000019839 -0.000005915 41 6 -0.000056323 -0.000166437 -0.000012194 42 1 0.000000365 0.000005554 -0.000009945 43 1 0.000001198 0.000004470 0.000004977 44 6 -0.000054495 -0.000172820 -0.000013030 45 6 0.000048958 -0.000077905 0.000009357 46 1 -0.000011533 0.000002693 -0.000000339 47 6 -0.000179127 -0.000250527 0.000036586 48 1 0.000005907 -0.000001802 -0.000008320 49 1 0.000006950 0.000015331 -0.000001435 50 1 0.000008076 0.000004995 0.000004660 51 6 0.000033406 -0.000004101 -0.000033018 52 1 0.000033823 0.000005129 -0.000041806 53 1 0.000019317 -0.000001529 0.000082207 54 17 0.000891997 0.000023854 -0.000349287 55 7 -0.000217592 0.001158993 -0.000219606 56 1 0.000149835 -0.000510723 -0.000288655 57 1 0.000029539 0.000002054 0.000062769 58 1 0.000079519 -0.000169692 0.000687971 59 1 0.000043264 0.000025474 0.000055486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158993 RMS 0.000244817 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 = 0.17125 NET REACTION COORDINATE UP TO THIS POINT = 16.61869 # 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 -0.549941 -2.477941 -0.970174 2 6 0 -2.988195 0.355838 0.581010 3 6 0 -3.302446 -0.920220 0.851046 4 6 0 -2.547873 -1.665306 1.924841 5 6 0 -1.609999 -2.758321 1.356971 6 6 0 -0.668400 -2.177045 0.342348 7 1 0 -2.234940 0.828734 1.212478 8 1 0 -1.951166 -0.956971 2.509200 9 1 0 -3.241737 -2.146977 2.624220 10 1 0 -1.055661 -3.190103 2.201642 11 1 0 -2.198829 -3.572699 0.929342 12 1 0 -0.118031 -1.298005 0.689186 13 6 0 0.330426 -1.654403 -1.870438 14 1 0 1.047555 -2.273482 -2.422416 15 1 0 -0.283527 -1.159446 -2.630942 16 1 0 0.878711 -0.881231 -1.328497 17 6 0 -1.303247 -3.574861 -1.666610 18 1 0 -2.006682 -3.138036 -2.383239 19 1 0 -0.626985 -4.205738 -2.253710 20 1 0 -1.867646 -4.216372 -0.990500 21 6 0 -4.376027 -1.701902 0.148622 22 1 0 -5.155530 -1.991791 0.859600 23 1 0 -4.857183 -1.138497 -0.649801 24 1 0 -3.987178 -2.630867 -0.287695 25 6 0 -3.539043 1.239865 -0.496965 26 1 0 -4.003021 0.644775 -1.288785 27 1 0 -4.336497 1.877239 -0.091322 28 6 0 -2.452148 2.139623 -1.124847 29 1 0 -1.603299 1.516955 -1.418798 30 1 0 -2.857775 2.567786 -2.049042 31 6 0 -0.862724 3.319853 0.454489 32 1 0 -0.676133 4.211391 1.054804 33 6 0 -2.012805 3.278770 -0.237092 34 6 0 -2.976745 4.432453 -0.167397 35 1 0 -3.967583 4.110768 0.170997 36 1 0 -2.629751 5.212454 0.512942 37 1 0 -3.114599 4.880634 -1.157933 38 6 0 0.227128 2.292290 0.528817 39 1 0 0.294884 1.929446 1.563871 40 1 0 -0.002310 1.419586 -0.089049 41 6 0 1.597404 2.864920 0.109354 42 1 0 1.579166 3.079550 -0.962631 43 1 0 1.747507 3.823831 0.620132 44 6 0 2.749227 1.951990 0.444587 45 6 0 3.332663 1.218399 -0.523744 46 1 0 2.957473 1.308546 -1.540479 47 6 0 3.186996 1.977218 1.880298 48 1 0 3.704091 2.919462 2.092500 49 1 0 2.321432 1.944880 2.548121 50 1 0 3.854679 1.161066 2.158673 51 6 0 4.524406 0.367972 -0.359761 52 1 0 5.289404 0.561843 -1.110287 53 1 0 4.966930 0.384077 0.632100 54 17 0 4.174926 -1.446583 -0.679829 55 7 0 2.065010 -3.506505 0.532551 56 1 0 2.292906 -4.344736 -0.000806 57 1 0 2.731007 -2.750008 0.280885 58 1 0 2.140990 -3.711557 1.528145 59 1 0 1.080898 -3.180818 0.303937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306040 0.1710736 0.1132212 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2040.8838394128 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000067 0.000086 0.000110 Rot= 1.000000 0.000019 0.000015 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97683743 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11886043D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063072 -0.000429998 -0.000408203 2 6 0.000094376 0.000651653 0.000374742 3 6 -0.000038489 -0.000044680 0.000043178 4 6 -0.000108398 -0.000001254 -0.000029678 5 6 -0.000122010 0.000080523 -0.000068316 6 6 -0.000182617 0.000282806 0.000172875 7 1 -0.000255765 -0.000282485 -0.000341066 8 1 -0.000004143 0.000006527 0.000006958 9 1 0.000020863 -0.000020261 0.000029898 10 1 0.000021965 -0.000010579 0.000023183 11 1 -0.000004587 0.000003180 0.000006663 12 1 -0.000023812 -0.000084448 -0.000017584 13 6 -0.000088166 -0.000251793 -0.000189346 14 1 -0.000040699 0.000037010 0.000028217 15 1 0.000037838 -0.000013480 0.000071123 16 1 0.000017535 0.000003677 0.000000602 17 6 0.000326500 -0.000506939 0.000347369 18 1 -0.000111480 0.000038693 -0.000068278 19 1 0.000015688 0.000056684 -0.000016630 20 1 0.000020958 0.000073630 -0.000086524 21 6 0.001580378 -0.000592963 -0.001371510 22 1 -0.000740956 -0.000583913 0.000709797 23 1 -0.000201108 0.000295933 -0.000268295 24 1 -0.000587528 0.000858163 0.000715314 25 6 -0.000898384 0.000469913 0.000368087 26 1 0.000121369 0.000144583 0.000174451 27 1 0.000341632 -0.000447233 -0.000223227 28 6 -0.000515685 0.000639112 0.000178859 29 1 0.000535705 -0.000550020 -0.000274741 30 1 0.000030355 0.000007582 -0.000006483 31 6 0.000039506 0.000221375 0.000116373 32 1 -0.000129343 -0.000298902 -0.000186083 33 6 0.000036027 0.000356536 0.000184216 34 6 0.000019587 0.000146905 0.000094514 35 1 0.000062328 0.000033596 -0.000057726 36 1 0.000000591 -0.000084266 -0.000046483 37 1 -0.000022039 -0.000036447 0.000078977 38 6 -0.000107407 -0.000069035 -0.000025020 39 1 -0.000000379 0.000001886 -0.000001978 40 1 0.000011888 0.000026194 0.000009960 41 6 -0.000072119 -0.000189258 -0.000040452 42 1 -0.000002669 0.000007276 0.000001249 43 1 -0.000003221 0.000020091 0.000003493 44 6 -0.000072252 -0.000178635 0.000001457 45 6 0.000060047 -0.000082202 -0.000017314 46 1 -0.000007314 0.000000345 -0.000002728 47 6 -0.000185952 -0.000285353 0.000065606 48 1 0.000015962 0.000004525 0.000011369 49 1 0.000043445 0.000017071 -0.000035617 50 1 -0.000020971 0.000045090 -0.000016661 51 6 0.000166411 0.000016872 0.000044431 52 1 -0.000076363 -0.000031846 0.000058865 53 1 -0.000023572 -0.000003318 -0.000072026 54 17 0.000855196 0.000040162 -0.000336306 55 7 0.000338964 0.000207774 0.000829744 56 1 -0.000128672 0.000220598 0.000116287 57 1 0.000073925 0.000072063 -0.000099003 58 1 -0.000083608 -0.000001067 -0.000494304 59 1 -0.000092401 -0.000007655 -0.000066276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580378 RMS 0.000297584 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 = 0.17760 NET REACTION COORDINATE UP TO THIS POINT = 16.79630 # 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 -0.549639 -2.481955 -0.971251 2 6 0 -2.991842 0.359421 0.583527 3 6 0 -3.303715 -0.918257 0.850624 4 6 0 -2.549355 -1.664300 1.924122 5 6 0 -1.611689 -2.757110 1.355969 6 6 0 -0.671370 -2.175701 0.340297 7 1 0 -2.238584 0.830615 1.214253 8 1 0 -1.952705 -0.956105 2.508746 9 1 0 -3.243164 -2.145972 2.623592 10 1 0 -1.056355 -3.188407 2.200360 11 1 0 -2.200541 -3.571845 0.929098 12 1 0 -0.124055 -1.293929 0.684543 13 6 0 0.329526 -1.658850 -1.873047 14 1 0 1.049986 -2.277387 -2.421137 15 1 0 -0.284786 -1.169175 -2.636572 16 1 0 0.873985 -0.881405 -1.333157 17 6 0 -1.298722 -3.583115 -1.664867 18 1 0 -2.002918 -3.151698 -2.384039 19 1 0 -0.619398 -4.213158 -2.248811 20 1 0 -1.862157 -4.224322 -0.988381 21 6 0 -4.373745 -1.701178 0.144348 22 1 0 -5.152733 -2.005721 0.858687 23 1 0 -4.861325 -1.135194 -0.649988 24 1 0 -3.984937 -2.625376 -0.291172 25 6 0 -3.543730 1.244671 -0.493061 26 1 0 -4.009498 0.650325 -1.284040 27 1 0 -4.339356 1.881649 -0.086286 28 6 0 -2.455212 2.142374 -1.123444 29 1 0 -1.608178 1.514737 -1.419732 30 1 0 -2.861424 2.571001 -2.047126 31 6 0 -0.862683 3.319952 0.454978 32 1 0 -0.676218 4.209810 1.055995 33 6 0 -2.012767 3.280951 -0.236285 34 6 0 -2.975758 4.434942 -0.165503 35 1 0 -3.966712 4.113503 0.170794 36 1 0 -2.628937 5.212745 0.516498 37 1 0 -3.112850 4.885339 -1.154799 38 6 0 0.225656 2.290867 0.528495 39 1 0 0.293063 1.927121 1.563243 40 1 0 -0.005334 1.419054 -0.090052 41 6 0 1.596467 2.861962 0.108904 42 1 0 1.578370 3.076300 -0.963154 43 1 0 1.747225 3.821027 0.619332 44 6 0 2.748069 1.948876 0.444432 45 6 0 3.333338 1.216966 -0.524070 46 1 0 2.959140 1.307774 -1.541121 47 6 0 3.184392 1.972706 1.880624 48 1 0 3.702316 2.914211 2.094130 49 1 0 2.318192 1.940682 2.547541 50 1 0 3.850990 1.155703 2.158927 51 6 0 4.526168 0.368060 -0.359807 52 1 0 5.291211 0.563879 -1.109478 53 1 0 4.968024 0.383966 0.632194 54 17 0 4.179961 -1.446522 -0.682095 55 7 0 2.066940 -3.498898 0.537124 56 1 0 2.293433 -4.340297 0.008906 57 1 0 2.733036 -2.743722 0.278951 58 1 0 2.142804 -3.698270 1.533124 59 1 0 1.082253 -3.175368 0.306501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306268 0.1709123 0.1131557 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2040.5798341860 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000128 -0.000069 0.000113 Rot= 1.000000 0.000015 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) = -1298.97688156 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12128004D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028235 -0.000022122 0.000240536 2 6 -0.000374810 -0.000143830 -0.000035173 3 6 -0.000111390 0.000171431 -0.000100767 4 6 -0.000064093 0.000127527 -0.000051854 5 6 -0.000110873 0.000120881 -0.000044118 6 6 -0.000087740 -0.000070910 -0.000419796 7 1 0.000150579 0.000138992 0.000183791 8 1 0.000012814 -0.000008524 0.000004334 9 1 -0.000016179 0.000005986 -0.000018094 10 1 -0.000009609 -0.000001923 -0.000013869 11 1 0.000005791 -0.000021098 -0.000002732 12 1 0.000017893 -0.000034341 0.000002500 13 6 -0.000060433 -0.000183197 -0.000137159 14 1 -0.000013515 0.000004697 -0.000007669 15 1 0.000030018 0.000010905 0.000026999 16 1 -0.000014609 -0.000049474 -0.000017764 17 6 0.000314256 -0.000453903 0.000154332 18 1 -0.000045786 0.000141687 -0.000077926 19 1 0.000082650 -0.000099550 -0.000127709 20 1 -0.000069280 -0.000097739 0.000187038 21 6 -0.002402223 0.000405193 0.002039385 22 1 0.001511763 0.001137214 -0.001498136 23 1 0.000160121 -0.000347473 0.000358575 24 1 0.000822703 -0.001117655 -0.000996505 25 6 -0.000062153 0.000131286 0.000054680 26 1 0.000074580 0.000064849 0.000040452 27 1 -0.000049492 0.000075357 0.000033614 28 6 0.000012717 -0.000294302 -0.000004583 29 1 -0.000360184 0.000375418 0.000172235 30 1 0.000014689 0.000002137 -0.000022555 31 6 -0.000031297 -0.000220361 -0.000066504 32 1 0.000104521 0.000247902 0.000162032 33 6 -0.000111556 -0.000103169 -0.000074438 34 6 0.000160505 0.000105464 -0.000033494 35 1 -0.000271224 -0.000098324 0.000115512 36 1 0.000102474 0.000225940 0.000185778 37 1 0.000034657 0.000027070 -0.000131054 38 6 -0.000092083 -0.000107510 -0.000055864 39 1 0.000006490 0.000011021 0.000006507 40 1 0.000015368 0.000021668 0.000013695 41 6 -0.000052117 -0.000139529 -0.000032936 42 1 0.000001419 0.000007968 0.000011051 43 1 0.000003226 -0.000002715 -0.000009337 44 6 -0.000062959 -0.000166948 -0.000006098 45 6 0.000035793 -0.000074192 -0.000013458 46 1 -0.000000234 0.000003003 0.000003496 47 6 -0.000168789 -0.000263070 0.000045607 48 1 0.000003559 0.000007935 0.000005691 49 1 0.000024131 0.000016241 -0.000014838 50 1 0.000000673 0.000015355 -0.000001105 51 6 0.000037683 0.000004054 0.000010960 52 1 0.000031649 0.000005428 -0.000033729 53 1 0.000002198 -0.000000187 0.000031646 54 17 0.000814224 -0.000004644 -0.000328691 55 7 0.000024711 0.000785227 -0.000002935 56 1 0.000029277 -0.000053215 -0.000045708 57 1 -0.000142910 -0.000229935 0.000182636 58 1 0.000063510 0.000008223 0.000111083 59 1 0.000107131 0.000003782 0.000042432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402223 RMS 0.000358836 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 = 0.17521 NET REACTION COORDINATE UP TO THIS POINT = 16.97151 # 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 -0.549520 -2.484671 -0.972304 2 6 0 -2.994929 0.361447 0.584930 3 6 0 -3.304767 -0.917011 0.849831 4 6 0 -2.550196 -1.662908 1.923104 5 6 0 -1.612930 -2.755714 1.354571 6 6 0 -0.673452 -2.174866 0.337584 7 1 0 -2.243245 0.833374 1.217769 8 1 0 -1.953558 -0.954963 2.508028 9 1 0 -3.244441 -2.144705 2.622041 10 1 0 -1.056845 -3.186663 2.198580 11 1 0 -2.202127 -3.570828 0.928764 12 1 0 -0.129972 -1.289651 0.679113 13 6 0 0.328463 -1.662630 -1.876110 14 1 0 1.052369 -2.281786 -2.419399 15 1 0 -0.285904 -1.179653 -2.644010 16 1 0 0.868778 -0.880530 -1.339004 17 6 0 -1.293410 -3.591989 -1.662574 18 1 0 -1.997266 -3.166979 -2.387064 19 1 0 -0.609580 -4.223924 -2.241309 20 1 0 -1.855591 -4.231862 -0.982965 21 6 0 -4.374147 -1.701192 0.143317 22 1 0 -5.148352 -1.999215 0.850356 23 1 0 -4.861014 -1.132954 -0.648819 24 1 0 -3.976310 -2.623032 -0.306615 25 6 0 -3.547563 1.248513 -0.489791 26 1 0 -4.016019 0.656442 -1.280222 27 1 0 -4.341399 1.886229 -0.080388 28 6 0 -2.458897 2.144384 -1.121922 29 1 0 -1.613899 1.516070 -1.419342 30 1 0 -2.865881 2.574237 -2.044783 31 6 0 -0.862783 3.319491 0.455338 32 1 0 -0.674293 4.209063 1.056998 33 6 0 -2.013491 3.282154 -0.235219 34 6 0 -2.974022 4.438589 -0.163187 35 1 0 -3.966967 4.120022 0.172608 36 1 0 -2.624203 5.214641 0.520645 37 1 0 -3.108622 4.891622 -1.151749 38 6 0 0.224558 2.289391 0.527780 39 1 0 0.291573 1.924494 1.562158 40 1 0 -0.007679 1.418558 -0.091599 41 6 0 1.595891 2.859438 0.108289 42 1 0 1.577948 3.073039 -0.963924 43 1 0 1.747161 3.818654 0.618179 44 6 0 2.747355 1.946278 0.444236 45 6 0 3.334251 1.215848 -0.524385 46 1 0 2.961387 1.307433 -1.541864 47 6 0 3.181798 1.967901 1.881091 48 1 0 3.701289 2.907856 2.097018 49 1 0 2.314352 1.936214 2.546475 50 1 0 3.845944 1.148779 2.159232 51 6 0 4.527723 0.367942 -0.359790 52 1 0 5.293242 0.565618 -1.108534 53 1 0 4.968900 0.383415 0.632538 54 17 0 4.183724 -1.446460 -0.683763 55 7 0 2.068561 -3.490649 0.540877 56 1 0 2.295304 -4.335138 0.018148 57 1 0 2.734946 -2.737775 0.279607 58 1 0 2.144628 -3.683020 1.538615 59 1 0 1.084320 -3.168145 0.309121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306628 0.1707829 0.1131028 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2040.3810447691 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000018 0.000066 0.000054 Rot= 1.000000 0.000011 0.000018 -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) = -1298.97689939 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 0.12141355D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027518 -0.000420970 -0.000452266 2 6 -0.000196382 0.000203516 0.000108170 3 6 -0.000069351 0.000125657 0.000021421 4 6 -0.000083706 0.000052529 -0.000054304 5 6 -0.000075116 0.000048081 -0.000069210 6 6 -0.000248873 0.000226319 0.000170255 7 1 0.000015747 -0.000019068 -0.000018589 8 1 0.000010459 -0.000000913 0.000005500 9 1 0.000032003 -0.000018803 0.000034912 10 1 0.000018291 -0.000016642 0.000026263 11 1 0.000026141 0.000024381 0.000008785 12 1 0.000045282 -0.000059011 0.000041294 13 6 -0.000085294 -0.000324967 -0.000343200 14 1 -0.000065756 0.000114930 0.000060796 15 1 0.000085430 0.000021799 0.000107898 16 1 0.000016178 0.000004481 -0.000000138 17 6 0.000460696 -0.000758594 -0.000144369 18 1 0.000255048 -0.000086934 0.000324637 19 1 -0.000341410 0.000345786 0.000215634 20 1 -0.000017668 0.000120026 -0.000131941 21 6 0.003854030 -0.000311207 -0.004169133 22 1 -0.002408531 -0.001819015 0.002373160 23 1 -0.000001804 0.000153184 -0.000186276 24 1 -0.001464812 0.002085786 0.001710274 25 6 -0.000118310 0.000169394 0.000251477 26 1 -0.000061008 -0.000184391 -0.000136264 27 1 0.000042387 0.000090881 0.000001820 28 6 -0.000310692 0.000237380 0.000139082 29 1 0.000068588 0.000048287 0.000012533 30 1 0.000014601 -0.000053147 0.000006367 31 6 -0.000022255 0.000009733 0.000038950 32 1 -0.000013134 0.000029014 -0.000042623 33 6 -0.000138194 0.000108005 0.000099822 34 6 0.000091873 0.000328150 0.000401998 35 1 0.000238473 0.000008476 -0.000077301 36 1 -0.000148292 -0.000151773 -0.000146254 37 1 -0.000012553 -0.000056760 -0.000075487 38 6 -0.000089376 -0.000173212 -0.000060127 39 1 0.000021146 0.000019492 0.000001698 40 1 0.000032924 -0.000031649 -0.000005121 41 6 -0.000063837 -0.000192672 -0.000059866 42 1 0.000016003 0.000042092 0.000023838 43 1 -0.000004010 0.000033940 0.000008238 44 6 -0.000091937 -0.000183125 -0.000014499 45 6 0.000018371 -0.000044617 -0.000035025 46 1 -0.000017790 0.000016747 0.000016051 47 6 -0.000273623 -0.000415083 0.000061037 48 1 0.000022601 0.000064400 -0.000003471 49 1 0.000060065 0.000058903 -0.000014586 50 1 0.000029384 0.000063045 -0.000007097 51 6 0.000115724 0.000007206 0.000030866 52 1 0.000019286 -0.000018776 -0.000032454 53 1 -0.000012814 0.000022734 0.000034662 54 17 0.000821262 0.000001647 -0.000356598 55 7 -0.000024931 0.000601470 0.000827732 56 1 0.000006700 -0.000208764 -0.000113692 57 1 0.000167949 0.000184387 -0.000115324 58 1 -0.000016505 -0.000101333 -0.000198977 59 1 -0.000101160 -0.000020431 -0.000100975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004169133 RMS 0.000592309 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 = 0.17229 NET REACTION COORDINATE UP TO THIS POINT = 17.14379 # 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 -0.549061 -2.487807 -0.973350 2 6 0 -2.996742 0.363417 0.586959 3 6 0 -3.305606 -0.915406 0.849723 4 6 0 -2.551305 -1.662197 1.922708 5 6 0 -1.613746 -2.754624 1.353774 6 6 0 -0.675618 -2.173554 0.335665 7 1 0 -2.248720 0.837339 1.223618 8 1 0 -1.954732 -0.954096 2.507540 9 1 0 -3.245339 -2.144099 2.621782 10 1 0 -1.056573 -3.184942 2.197408 11 1 0 -2.202929 -3.570012 0.928694 12 1 0 -0.135039 -1.285640 0.674478 13 6 0 0.327367 -1.666259 -1.879162 14 1 0 1.054970 -2.285000 -2.417867 15 1 0 -0.287255 -1.189955 -2.650965 16 1 0 0.863282 -0.878963 -1.345195 17 6 0 -1.288327 -3.600445 -1.659872 18 1 0 -1.992164 -3.181385 -2.386195 19 1 0 -0.602391 -4.232736 -2.234450 20 1 0 -1.848826 -4.239061 -0.977638 21 6 0 -4.370713 -1.698449 0.136906 22 1 0 -5.147455 -2.018672 0.850344 23 1 0 -4.863147 -1.128940 -0.650732 24 1 0 -3.977230 -2.614144 -0.308019 25 6 0 -3.549562 1.250690 -0.487027 26 1 0 -4.022846 0.660143 -1.276576 27 1 0 -4.340072 1.891831 -0.074033 28 6 0 -2.462166 2.146442 -1.120085 29 1 0 -1.617155 1.521294 -1.419473 30 1 0 -2.871921 2.577306 -2.041185 31 6 0 -0.862792 3.319135 0.455508 32 1 0 -0.670502 4.210030 1.055246 33 6 0 -2.014830 3.283103 -0.233204 34 6 0 -2.972322 4.442235 -0.160741 35 1 0 -3.966161 4.127136 0.175841 36 1 0 -2.620041 5.217895 0.522552 37 1 0 -3.104932 4.895314 -1.149851 38 6 0 0.223435 2.287592 0.526792 39 1 0 0.290355 1.921517 1.560750 40 1 0 -0.009586 1.417493 -0.093393 41 6 0 1.595049 2.857301 0.107737 42 1 0 1.577580 3.071007 -0.964406 43 1 0 1.746384 3.816447 0.617660 44 6 0 2.746422 1.944163 0.443825 45 6 0 3.334697 1.215217 -0.525081 46 1 0 2.963201 1.307990 -1.542931 47 6 0 3.179173 1.963567 1.881297 48 1 0 3.701288 2.901564 2.099362 49 1 0 2.310567 1.933556 2.545267 50 1 0 3.840106 1.141779 2.159577 51 6 0 4.528674 0.368026 -0.359793 52 1 0 5.295556 0.567053 -1.107061 53 1 0 4.968128 0.383116 0.633563 54 17 0 4.186375 -1.446354 -0.685513 55 7 0 2.069383 -3.483939 0.544874 56 1 0 2.297226 -4.334071 0.029975 57 1 0 2.736168 -2.732492 0.278133 58 1 0 2.144337 -3.666904 1.544795 59 1 0 1.085585 -3.162480 0.309334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306768 0.1707140 0.1130733 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2040.2392970984 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000061 0.000006 0.000172 Rot= 1.000000 0.000021 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) = -1298.97693637 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12406627D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013473 -0.000266022 0.000026303 2 6 -0.000025892 0.000705445 0.000429255 3 6 -0.000030310 -0.000135170 -0.000102081 4 6 -0.000129065 0.000091934 -0.000078276 5 6 -0.000111175 0.000185957 -0.000060752 6 6 -0.000166985 0.000084638 -0.000337215 7 1 -0.000136064 -0.000248969 -0.000324226 8 1 0.000000350 -0.000024184 0.000012559 9 1 0.000008852 -0.000025984 0.000005786 10 1 -0.000009270 -0.000029420 0.000031347 11 1 0.000021426 -0.000042657 -0.000002747 12 1 0.000035472 -0.000019044 0.000082348 13 6 -0.000116651 -0.000329260 -0.000376736 14 1 -0.000025123 0.000090869 0.000046923 15 1 0.000057347 0.000043722 0.000104543 16 1 -0.000005728 -0.000039243 0.000041794 17 6 0.000579820 -0.000836785 0.000552525 18 1 -0.000203748 0.000167778 -0.000135739 19 1 -0.000036705 0.000137670 -0.000019416 20 1 -0.000049941 0.000131790 -0.000173185 21 6 -0.003573656 0.000079615 0.003656799 22 1 0.002409199 0.001792210 -0.002362246 23 1 -0.000145573 -0.000019215 0.000106200 24 1 0.001395692 -0.002045452 -0.001493911 25 6 -0.000826879 0.000523885 0.000468580 26 1 0.000224354 0.000089551 0.000176198 27 1 0.000258539 -0.000387573 -0.000262702 28 6 -0.000665007 0.000752615 0.000213702 29 1 0.000547934 -0.000601187 -0.000271431 30 1 0.000100987 0.000000960 -0.000045622 31 6 0.000036523 0.000279166 0.000122146 32 1 -0.000202141 -0.000378844 -0.000215174 33 6 0.000042823 0.000471868 0.000274958 34 6 0.000158440 0.000432583 0.000281992 35 1 0.000261564 -0.000015480 -0.000168954 36 1 -0.000146794 -0.000264078 -0.000196804 37 1 -0.000114568 -0.000121141 0.000097483 38 6 -0.000105890 -0.000111137 -0.000084906 39 1 0.000006604 0.000027676 0.000013535 40 1 0.000021771 -0.000007653 -0.000002589 41 6 -0.000046966 -0.000229565 -0.000055781 42 1 0.000004245 0.000054776 -0.000011470 43 1 -0.000004793 0.000056945 0.000037779 44 6 -0.000084496 -0.000204974 -0.000013470 45 6 0.000101591 -0.000038982 -0.000040533 46 1 -0.000032279 0.000007034 0.000011209 47 6 -0.000326189 -0.000517388 0.000095667 48 1 0.000015071 0.000069536 -0.000043462 49 1 0.000082443 0.000082674 -0.000006864 50 1 0.000032974 0.000122675 -0.000017238 51 6 0.000206487 0.000031292 0.000153661 52 1 -0.000094062 -0.000048482 0.000036618 53 1 -0.000044630 0.000011945 -0.000124758 54 17 0.000834943 0.000033831 -0.000384785 55 7 0.000350192 0.000392539 0.000648513 56 1 -0.000207089 0.000523523 0.000262694 57 1 0.000029747 -0.000168754 -0.000052565 58 1 -0.000068915 -0.000096971 -0.000475644 59 1 -0.000102280 -0.000223091 -0.000049834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003656799 RMS 0.000580438 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 = 0.16683 NET REACTION COORDINATE UP TO THIS POINT = 17.31062 # 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 -0.548788 -2.490794 -0.974297 2 6 0 -3.000439 0.366450 0.589424 3 6 0 -3.306682 -0.914718 0.848678 4 6 0 -2.552289 -1.661547 1.921513 5 6 0 -1.614698 -2.753584 1.352530 6 6 0 -0.677563 -2.172604 0.333319 7 1 0 -2.252372 0.838294 1.225770 8 1 0 -1.956151 -0.953720 2.507100 9 1 0 -3.246420 -2.144084 2.620208 10 1 0 -1.056724 -3.183279 2.196017 11 1 0 -2.203504 -3.569726 0.928271 12 1 0 -0.140439 -1.281845 0.669934 13 6 0 0.325982 -1.669824 -1.882454 14 1 0 1.058541 -2.287523 -2.415965 15 1 0 -0.289316 -1.201251 -2.658654 16 1 0 0.856046 -0.876562 -1.351129 17 6 0 -1.283420 -3.608294 -1.657708 18 1 0 -1.988492 -3.195972 -2.387140 19 1 0 -0.593725 -4.239349 -2.228642 20 1 0 -1.842093 -4.247342 -0.975188 21 6 0 -4.371183 -1.701037 0.136516 22 1 0 -5.141025 -2.019700 0.844206 23 1 0 -4.867705 -1.126530 -0.646810 24 1 0 -3.966602 -2.613353 -0.324003 25 6 0 -3.553405 1.255569 -0.483132 26 1 0 -4.028000 0.665539 -1.271314 27 1 0 -4.342132 1.896335 -0.069469 28 6 0 -2.464821 2.149750 -1.118997 29 1 0 -1.621998 1.519189 -1.421836 30 1 0 -2.875943 2.581403 -2.039108 31 6 0 -0.862114 3.319411 0.455842 32 1 0 -0.670419 4.208162 1.056545 33 6 0 -2.013919 3.285948 -0.232765 34 6 0 -2.970608 4.444839 -0.159442 35 1 0 -3.963452 4.127839 0.173186 36 1 0 -2.621430 5.217635 0.526370 37 1 0 -3.102661 4.900010 -1.147332 38 6 0 0.222555 2.286175 0.525746 39 1 0 0.288985 1.918085 1.559019 40 1 0 -0.011804 1.417466 -0.096094 41 6 0 1.594654 2.855202 0.107621 42 1 0 1.577708 3.070124 -0.964222 43 1 0 1.745981 3.813746 0.618607 44 6 0 2.745459 1.941555 0.443710 45 6 0 3.335709 1.214610 -0.525538 46 1 0 2.965755 1.308828 -1.543845 47 6 0 3.176399 1.959059 1.881781 48 1 0 3.702673 2.894795 2.099818 49 1 0 2.307024 1.933640 2.544929 50 1 0 3.833342 1.134323 2.160939 51 6 0 4.530133 0.368188 -0.359319 52 1 0 5.297740 0.568305 -1.105331 53 1 0 4.968154 0.383073 0.634489 54 17 0 4.189858 -1.446285 -0.687258 55 7 0 2.070533 -3.476832 0.548953 56 1 0 2.294904 -4.330172 0.040220 57 1 0 2.738399 -2.728018 0.273986 58 1 0 2.145873 -3.652862 1.549317 59 1 0 1.085958 -3.157606 0.311584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306525 0.1705994 0.1130158 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2039.9784150607 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000043 -0.000042 0.000004 Rot= 1.000000 0.000007 0.000017 -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) = -1298.97700146 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12510356D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023940 -0.000243790 -0.000235417 2 6 -0.000522858 -0.000614067 -0.000031654 3 6 -0.000142346 0.000550283 0.000024106 4 6 -0.000079748 0.000084352 0.000003462 5 6 -0.000008672 0.000073924 -0.000088053 6 6 -0.000265491 0.000133612 -0.000106790 7 1 0.000264812 0.000093919 0.000153376 8 1 0.000030850 -0.000011943 0.000006788 9 1 0.000030699 0.000021221 -0.000031093 10 1 -0.000001922 -0.000016865 0.000020642 11 1 0.000016879 0.000000255 0.000008357 12 1 0.000094789 -0.000010513 0.000077353 13 6 -0.000141152 -0.000236927 -0.000364451 14 1 -0.000104998 0.000127320 0.000118677 15 1 0.000139235 0.000028454 0.000179859 16 1 -0.000033468 -0.000132009 -0.000036624 17 6 0.000555259 -0.000733431 0.000197139 18 1 0.000006587 0.000239744 0.000002030 19 1 0.000034355 -0.000003428 -0.000167818 20 1 -0.000182122 -0.000014657 0.000164597 21 6 0.002016300 0.000068356 -0.002964332 22 1 -0.001010617 -0.000865301 0.001129199 23 1 0.000340888 -0.000514335 0.000411190 24 1 -0.001091630 0.001650750 0.001116248 25 6 0.000024128 0.000258599 0.000309018 26 1 0.000011431 -0.000113872 -0.000213102 27 1 -0.000200213 0.000153685 0.000049350 28 6 0.000023491 -0.000342226 0.000016111 29 1 -0.000437791 0.000499532 0.000255486 30 1 0.000081689 -0.000043846 -0.000054078 31 6 -0.000034736 -0.000339480 -0.000129313 32 1 0.000130027 0.000331787 0.000245473 33 6 -0.000036567 -0.000234156 -0.000094963 34 6 0.000363631 0.000110683 -0.000327241 35 1 -0.000694951 -0.000240175 0.000205803 36 1 0.000236279 0.000437780 0.000328870 37 1 0.000015559 0.000001133 -0.000088475 38 6 -0.000155229 -0.000150936 -0.000141922 39 1 0.000006615 0.000045391 0.000018261 40 1 0.000042735 0.000063937 0.000036701 41 6 -0.000065292 -0.000220550 -0.000005869 42 1 0.000013276 0.000040810 -0.000051163 43 1 0.000032263 0.000088815 0.000043671 44 6 -0.000061914 -0.000227635 -0.000043358 45 6 0.000086004 -0.000037715 -0.000014517 46 1 -0.000014861 -0.000005842 0.000032438 47 6 -0.000283003 -0.000453774 0.000091099 48 1 0.000018547 0.000042784 -0.000012982 49 1 0.000097070 0.000047779 -0.000032170 50 1 0.000018753 0.000134641 -0.000009183 51 6 0.000049237 0.000037320 0.000073699 52 1 -0.000024401 -0.000020120 -0.000029784 53 1 -0.000000206 -0.000021067 -0.000014277 54 17 0.000844343 0.000025648 -0.000394093 55 7 -0.000125895 0.001481556 -0.000044223 56 1 0.000177732 -0.000373677 -0.000168014 57 1 -0.000377027 -0.000494596 0.000334127 58 1 0.000099372 -0.000089123 0.000127268 59 1 0.000218218 -0.000068018 0.000114557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964332 RMS 0.000420171 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 = 0.16570 NET REACTION COORDINATE UP TO THIS POINT = 17.47632 # 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 -0.548440 -2.494641 -0.975590 2 6 0 -3.002385 0.368238 0.590658 3 6 0 -3.307783 -0.912100 0.848752 4 6 0 -2.553579 -1.660276 1.920972 5 6 0 -1.615906 -2.752063 1.351483 6 6 0 -0.680275 -2.171030 0.330977 7 1 0 -2.254279 0.839989 1.227485 8 1 0 -1.957495 -0.952994 2.507295 9 1 0 -3.248011 -2.143201 2.618930 10 1 0 -1.056942 -3.180966 2.194768 11 1 0 -2.204603 -3.568862 0.928348 12 1 0 -0.145375 -1.278228 0.665673 13 6 0 0.324518 -1.673545 -1.885069 14 1 0 1.059725 -2.289860 -2.415270 15 1 0 -0.290221 -1.208658 -2.662794 16 1 0 0.851444 -0.877986 -1.355201 17 6 0 -1.278258 -3.617452 -1.655555 18 1 0 -1.981522 -3.208059 -2.389109 19 1 0 -0.585710 -4.249812 -2.222303 20 1 0 -1.838549 -4.253848 -0.970549 21 6 0 -4.368882 -1.697633 0.131982 22 1 0 -5.138989 -2.025396 0.840782 23 1 0 -4.866602 -1.126177 -0.649432 24 1 0 -3.965424 -2.605923 -0.326071 25 6 0 -3.556639 1.258227 -0.480507 26 1 0 -4.031944 0.669173 -1.269087 27 1 0 -4.344721 1.899764 -0.065946 28 6 0 -2.468201 2.151302 -1.116719 29 1 0 -1.625893 1.521964 -1.418057 30 1 0 -2.877766 2.583361 -2.037360 31 6 0 -0.862803 3.318768 0.456334 32 1 0 -0.668297 4.207554 1.057501 33 6 0 -2.015662 3.286756 -0.230968 34 6 0 -2.970076 4.448073 -0.157040 35 1 0 -3.964850 4.134438 0.179776 36 1 0 -2.615588 5.222902 0.526760 37 1 0 -3.102933 4.901460 -1.145925 38 6 0 0.221063 2.284595 0.524588 39 1 0 0.287143 1.915056 1.557391 40 1 0 -0.013545 1.417158 -0.098600 41 6 0 1.593958 2.852893 0.107810 42 1 0 1.578145 3.069509 -0.963748 43 1 0 1.746109 3.810707 0.620216 44 6 0 2.744187 1.938341 0.443721 45 6 0 3.336499 1.213596 -0.525909 46 1 0 2.967686 1.309039 -1.544459 47 6 0 3.174110 1.954730 1.882131 48 1 0 3.703719 2.888913 2.099294 49 1 0 2.304833 1.933360 2.545229 50 1 0 3.828579 1.128433 2.162097 51 6 0 4.531850 0.368452 -0.359726 52 1 0 5.299307 0.570439 -1.105288 53 1 0 4.969540 0.382905 0.634051 54 17 0 4.194688 -1.446250 -0.689773 55 7 0 2.070130 -3.469543 0.553569 56 1 0 2.301566 -4.325803 0.050515 57 1 0 2.737895 -2.722581 0.282971 58 1 0 2.142048 -3.640941 1.554940 59 1 0 1.086892 -3.152816 0.311102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306968 0.1704632 0.1129647 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2039.7848825440 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000020 0.000031 0.000178 Rot= 1.000000 0.000021 0.000014 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97706048 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12776378D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031534 -0.000061772 0.000445430 2 6 -0.000168377 0.000755094 0.000080088 3 6 -0.000164796 -0.000478495 -0.000114072 4 6 -0.000101692 0.000099285 -0.000090785 5 6 -0.000082992 0.000134831 -0.000065840 6 6 -0.000156914 -0.000234575 -0.000595361 7 1 0.000104182 0.000106644 0.000058371 8 1 0.000005918 -0.000007244 -0.000004885 9 1 -0.000004872 -0.000000433 0.000026338 10 1 -0.000001201 -0.000018422 0.000011433 11 1 0.000014562 0.000002952 0.000000981 12 1 0.000030844 0.000035208 -0.000018239 13 6 -0.000058295 -0.000448227 -0.000074903 14 1 0.000124831 -0.000121911 -0.000113950 15 1 -0.000193633 0.000198839 -0.000174833 16 1 0.000125532 0.000169888 0.000153856 17 6 0.000196124 -0.000674660 0.000255908 18 1 0.000103485 -0.000059392 0.000188734 19 1 -0.000130469 0.000106771 0.000040949 20 1 0.000113947 0.000240853 -0.000312931 21 6 -0.000319008 -0.000190220 0.001085940 22 1 0.000266538 0.000287375 -0.000288741 23 1 -0.000364918 0.000535030 -0.000471969 24 1 0.000446536 -0.000733419 -0.000380872 25 6 -0.000137998 0.000275251 0.000212669 26 1 -0.000018293 -0.000120086 -0.000105793 27 1 -0.000049846 -0.000031584 0.000021651 28 6 -0.000307745 0.000372424 0.000124381 29 1 0.000201456 -0.000190685 -0.000091143 30 1 -0.000018634 -0.000072006 -0.000010650 31 6 -0.000003347 0.000075677 0.000028749 32 1 -0.000067473 -0.000052190 -0.000068729 33 6 0.000003733 0.000231225 0.000221883 34 6 -0.000122843 0.000500966 0.000577876 35 1 0.000550384 0.000116806 -0.000200865 36 1 -0.000257670 -0.000461005 -0.000402256 37 1 -0.000057830 -0.000055719 0.000089074 38 6 -0.000050519 -0.000096987 -0.000067465 39 1 0.000000305 0.000011339 0.000006908 40 1 -0.000003974 -0.000047000 -0.000009758 41 6 -0.000060089 -0.000152098 0.000019174 42 1 -0.000011015 0.000005126 -0.000032697 43 1 -0.000011887 0.000032539 0.000009628 44 6 -0.000048230 -0.000180916 -0.000044625 45 6 0.000008881 -0.000060447 0.000018075 46 1 -0.000025759 -0.000005325 -0.000002372 47 6 -0.000122113 -0.000256110 0.000031295 48 1 -0.000006606 0.000009628 0.000011619 49 1 -0.000004381 -0.000008240 -0.000001265 50 1 0.000027312 0.000036803 -0.000003681 51 6 0.000040772 -0.000088889 -0.000085471 52 1 0.000027545 0.000029328 -0.000033037 53 1 0.000030676 0.000003441 0.000104231 54 17 0.000722944 0.000107518 -0.000270115 55 7 0.000096449 -0.000587704 0.000623878 56 1 -0.000263190 0.000575959 0.000137843 57 1 0.000642265 0.000742029 -0.000640803 58 1 -0.000202101 -0.000244561 0.000272830 59 1 -0.000254978 -0.000058506 -0.000081686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085940 RMS 0.000255545 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 = 0.16963 NET REACTION COORDINATE UP TO THIS POINT = 17.64595 # 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 -0.548269 -2.498105 -0.975689 2 6 0 -3.006676 0.372597 0.593602 3 6 0 -3.308788 -0.910737 0.847291 4 6 0 -2.554934 -1.658744 1.919579 5 6 0 -1.617888 -2.750966 1.350510 6 6 0 -0.682541 -2.171493 0.328838 7 1 0 -2.260949 0.845867 1.233328 8 1 0 -1.958449 -0.951679 2.505738 9 1 0 -3.249563 -2.141098 2.617718 10 1 0 -1.058810 -3.179497 2.193865 11 1 0 -2.206666 -3.568107 0.928200 12 1 0 -0.151894 -1.274326 0.660603 13 6 0 0.323632 -1.678133 -1.887681 14 1 0 1.064338 -2.294622 -2.411847 15 1 0 -0.291545 -1.220566 -2.671105 16 1 0 0.844744 -0.876073 -1.360116 17 6 0 -1.273624 -3.625090 -1.653037 18 1 0 -1.976468 -3.219741 -2.387239 19 1 0 -0.578583 -4.256314 -2.216884 20 1 0 -1.833060 -4.261426 -0.968713 21 6 0 -4.367368 -1.697720 0.128215 22 1 0 -5.133304 -2.033766 0.836952 23 1 0 -4.871674 -1.120127 -0.647747 24 1 0 -3.958725 -2.601181 -0.339468 25 6 0 -3.560199 1.262255 -0.477913 26 1 0 -4.035861 0.672734 -1.266098 27 1 0 -4.347803 1.904528 -0.063487 28 6 0 -2.470999 2.154155 -1.114777 29 1 0 -1.629522 1.523151 -1.415985 30 1 0 -2.880391 2.585726 -2.035680 31 6 0 -0.862706 3.319176 0.456671 32 1 0 -0.666240 4.207792 1.057560 33 6 0 -2.016217 3.289224 -0.229512 34 6 0 -2.969532 4.451111 -0.154650 35 1 0 -3.962596 4.136619 0.182590 36 1 0 -2.615740 5.225197 0.528352 37 1 0 -3.104301 4.903835 -1.143434 38 6 0 0.219495 2.282909 0.523796 39 1 0 0.284895 1.912260 1.556268 40 1 0 -0.016460 1.416286 -0.100235 41 6 0 1.593052 2.850037 0.107784 42 1 0 1.577811 3.067502 -0.963712 43 1 0 1.745584 3.807510 0.620954 44 6 0 2.743072 1.935113 0.443595 45 6 0 3.336801 1.212019 -0.526278 46 1 0 2.968476 1.308061 -1.544916 47 6 0 3.172068 1.950397 1.882350 48 1 0 3.701155 2.884469 2.100922 49 1 0 2.302587 1.928049 2.544771 50 1 0 3.826866 1.124505 2.161934 51 6 0 4.533516 0.368542 -0.360204 52 1 0 5.301367 0.573258 -1.104949 53 1 0 4.970355 0.382866 0.634166 54 17 0 4.199599 -1.446032 -0.692168 55 7 0 2.072061 -3.462962 0.558782 56 1 0 2.296361 -4.320831 0.059782 57 1 0 2.740473 -2.716578 0.272889 58 1 0 2.148197 -3.627438 1.561696 59 1 0 1.086905 -3.148443 0.317970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307078 0.1703073 0.1128942 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2039.4738185490 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000096 0.000023 0.000059 Rot= 1.000000 0.000013 0.000012 -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) = -1298.97710184 A.U. after 10 cycles NFock= 10 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 0.12857269D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126638 -0.000397228 -0.000536053 2 6 -0.000139249 -0.000458459 0.000353072 3 6 0.000119721 0.000857448 -0.000038803 4 6 -0.000028773 0.000087303 -0.000051163 5 6 -0.000037052 -0.000052733 -0.000106718 6 6 -0.000073758 0.000741867 0.000456758 7 1 -0.000218754 -0.000216068 -0.000192954 8 1 -0.000000537 0.000014878 -0.000005491 9 1 -0.000012607 -0.000026977 0.000033091 10 1 0.000030554 -0.000024613 0.000029812 11 1 -0.000031162 -0.000014249 0.000009938 12 1 -0.000064664 -0.000341606 -0.000046391 13 6 -0.000000347 -0.000054153 -0.000346639 14 1 -0.000266227 0.000236651 0.000135031 15 1 0.000286151 -0.000150126 0.000390659 16 1 -0.000084993 -0.000246717 -0.000166768 17 6 0.000655928 -0.000576956 0.000445068 18 1 -0.000408008 0.000223901 -0.000487019 19 1 0.000071919 -0.000105631 -0.000198255 20 1 -0.000119409 -0.000064378 0.000215719 21 6 -0.000230650 0.000205310 -0.000683293 22 1 0.000137518 0.000051560 -0.000172811 23 1 0.000343106 -0.000522719 0.000503371 24 1 -0.000189296 0.000332101 0.000140598 25 6 -0.000258104 0.000321810 0.000203704 26 1 0.000022683 -0.000022916 -0.000055775 27 1 -0.000048763 -0.000019280 -0.000023169 28 6 -0.000143306 0.000152349 0.000114814 29 1 0.000063441 -0.000062998 -0.000065160 30 1 -0.000018100 -0.000001041 0.000000803 31 6 0.000036716 0.000076848 0.000045898 32 1 -0.000040049 -0.000103717 -0.000066134 33 6 0.000038239 0.000085312 0.000083741 34 6 0.000060429 0.000038831 -0.000046374 35 1 -0.000189434 -0.000024904 0.000054240 36 1 0.000104103 0.000103106 0.000067535 37 1 0.000011215 0.000019498 0.000021670 38 6 -0.000098323 -0.000055276 -0.000043596 39 1 0.000010802 0.000012263 -0.000002114 40 1 0.000005607 0.000041745 0.000029123 41 6 -0.000044814 -0.000107728 -0.000005615 42 1 -0.000011239 -0.000014092 0.000030466 43 1 -0.000005691 -0.000020395 -0.000035040 44 6 -0.000053823 -0.000082689 0.000052669 45 6 0.000076693 -0.000109206 -0.000041893 46 1 -0.000013279 -0.000006247 -0.000030215 47 6 -0.000086594 -0.000179474 -0.000080244 48 1 -0.000001984 0.000070044 -0.000009118 49 1 -0.000123374 -0.000025879 0.000084260 50 1 0.000085168 -0.000097461 0.000027916 51 6 0.000053848 0.000079535 0.000018228 52 1 -0.000077779 -0.000064910 0.000049349 53 1 -0.000006663 -0.000005176 -0.000025169 54 17 0.000725348 -0.000031457 -0.000356244 55 7 0.000273036 0.002734846 0.000271583 56 1 0.000384909 -0.001225349 -0.000479018 57 1 -0.001007526 -0.001085019 0.000807940 58 1 0.000139395 0.000053454 -0.000449155 59 1 0.000271169 0.000057168 0.000169331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734846 RMS 0.000337157 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 = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 17.82111 # 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 -0.547500 -2.501953 -0.977410 2 6 0 -3.010400 0.375162 0.595671 3 6 0 -3.310553 -0.908084 0.847577 4 6 0 -2.555957 -1.656979 1.919129 5 6 0 -1.619335 -2.749302 1.349022 6 6 0 -0.685864 -2.168816 0.326263 7 1 0 -2.266064 0.848209 1.236195 8 1 0 -1.958957 -0.950007 2.504866 9 1 0 -3.250212 -2.139270 2.617840 10 1 0 -1.058874 -3.177564 2.191815 11 1 0 -2.208761 -3.566538 0.927735 12 1 0 -0.155827 -1.272288 0.656350 13 6 0 0.323477 -1.682331 -1.890200 14 1 0 1.064394 -2.297564 -2.412715 15 1 0 -0.290862 -1.226865 -2.673150 16 1 0 0.843278 -0.879789 -1.364433 17 6 0 -1.268114 -3.634522 -1.651225 18 1 0 -1.970725 -3.235298 -2.392789 19 1 0 -0.570313 -4.268119 -2.210320 20 1 0 -1.828546 -4.267903 -0.963973 21 6 0 -4.366062 -1.697110 0.125366 22 1 0 -5.131251 -2.038700 0.830985 23 1 0 -4.871086 -1.120755 -0.648617 24 1 0 -3.953116 -2.596738 -0.345414 25 6 0 -3.563849 1.265829 -0.475375 26 1 0 -4.039389 0.676458 -1.263761 27 1 0 -4.351342 1.908263 -0.061321 28 6 0 -2.473778 2.156566 -1.113027 29 1 0 -1.633795 1.523568 -1.416204 30 1 0 -2.884317 2.588747 -2.033160 31 6 0 -0.862446 3.319569 0.457179 32 1 0 -0.665395 4.207403 1.058187 33 6 0 -2.016370 3.290959 -0.228140 34 6 0 -2.968921 4.453264 -0.152046 35 1 0 -3.962016 4.138717 0.183969 36 1 0 -2.615063 5.225580 0.532293 37 1 0 -3.103503 4.908199 -1.139583 38 6 0 0.218311 2.281843 0.523794 39 1 0 0.283284 1.910954 1.556189 40 1 0 -0.019225 1.415678 -0.100319 41 6 0 1.592402 2.847390 0.107466 42 1 0 1.577088 3.064225 -0.964200 43 1 0 1.745487 3.805187 0.619982 44 6 0 2.742363 1.932387 0.443415 45 6 0 3.337271 1.210623 -0.526764 46 1 0 2.969316 1.307022 -1.545549 47 6 0 3.169898 1.945998 1.882641 48 1 0 3.692521 2.882701 2.105290 49 1 0 2.299612 1.915693 2.543667 50 1 0 3.829541 1.123486 2.160374 51 6 0 4.534850 0.368474 -0.360733 52 1 0 5.302421 0.574613 -1.105002 53 1 0 4.971413 0.382712 0.633663 54 17 0 4.203914 -1.446206 -0.694306 55 7 0 2.072284 -3.454817 0.562529 56 1 0 2.307507 -4.318215 0.070859 57 1 0 2.739750 -2.710635 0.285719 58 1 0 2.141680 -3.615794 1.565306 59 1 0 1.088528 -3.143847 0.314640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307332 0.1701682 0.1128384 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2039.2196510325 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000044 -0.000084 0.000123 Rot= 1.000000 0.000016 0.000021 -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) = -1298.97714255 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13073344D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101710 -0.000047767 0.000514477 2 6 -0.000197078 0.000391446 0.000011101 3 6 -0.000166726 -0.000357774 -0.000027450 4 6 -0.000106654 0.000101409 -0.000003453 5 6 -0.000181507 0.000215037 -0.000014916 6 6 -0.000115018 -0.000867288 -0.000880286 7 1 0.000053616 0.000001661 0.000033391 8 1 0.000010378 0.000003252 0.000022795 9 1 0.000019761 0.000000259 -0.000018170 10 1 -0.000022127 0.000014224 -0.000037358 11 1 0.000032946 0.000008730 -0.000005845 12 1 0.000161653 0.000456922 0.000091206 13 6 -0.000123082 -0.000491712 0.000199288 14 1 0.000298219 -0.000300124 -0.000269776 15 1 -0.000373835 0.000280415 -0.000392139 16 1 0.000231486 0.000323177 0.000263505 17 6 -0.000271665 -0.000304991 -0.000476236 18 1 0.000577817 -0.000252740 0.000748225 19 1 -0.000080744 0.000155789 0.000170384 20 1 0.000053588 0.000127125 -0.000170479 21 6 0.000602990 -0.000063483 -0.000268764 22 1 -0.000133659 -0.000094371 0.000248825 23 1 -0.000164345 0.000220598 -0.000273594 24 1 -0.000099297 0.000164636 0.000158321 25 6 -0.000075939 0.000103840 0.000110500 26 1 -0.000016692 -0.000012917 -0.000042178 27 1 -0.000033666 0.000032025 0.000049092 28 6 -0.000037604 -0.000090530 0.000030389 29 1 -0.000157166 0.000188181 0.000077669 30 1 0.000035524 0.000024233 -0.000000317 31 6 -0.000033894 -0.000161722 -0.000037581 32 1 0.000081038 0.000142178 0.000095545 33 6 -0.000136781 -0.000069335 -0.000074980 34 6 0.000141496 -0.000024796 -0.000074735 35 1 -0.000373514 -0.000082780 0.000157733 36 1 0.000172203 0.000302705 0.000243257 37 1 0.000060228 0.000025657 -0.000152674 38 6 -0.000084582 -0.000071005 -0.000049729 39 1 0.000022789 0.000015065 0.000005810 40 1 0.000020658 0.000053518 0.000027494 41 6 -0.000062368 -0.000087699 -0.000020854 42 1 0.000000721 -0.000007016 0.000059376 43 1 0.000005638 -0.000049275 -0.000048111 44 6 -0.000034730 -0.000084671 0.000022231 45 6 -0.000002204 -0.000069666 -0.000006675 46 1 0.000005902 0.000006638 -0.000001577 47 6 -0.000154188 -0.000154722 -0.000117023 48 1 0.000003937 0.000081380 -0.000038963 49 1 -0.000132631 -0.000011656 0.000131076 50 1 0.000117319 -0.000141296 0.000042222 51 6 0.000073258 -0.000126892 -0.000048721 52 1 0.000058606 0.000041444 -0.000035751 53 1 0.000017288 0.000012356 0.000021004 54 17 0.000612722 0.000083077 -0.000214657 55 7 -0.000046213 -0.002043438 0.000030505 56 1 -0.000575181 0.001610484 0.000443040 57 1 0.000927118 0.001053092 -0.000830014 58 1 -0.000173860 -0.000126811 0.000770333 59 1 -0.000130240 -0.000044077 -0.000145786 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043438 RMS 0.000316862 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 = 0.17327 NET REACTION COORDINATE UP TO THIS POINT = 17.99438 # 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 -0.547387 -2.505477 -0.978082 2 6 0 -3.012984 0.377416 0.596625 3 6 0 -3.311324 -0.906546 0.846600 4 6 0 -2.557035 -1.655244 1.918191 5 6 0 -1.621123 -2.747729 1.347817 6 6 0 -0.687737 -2.169277 0.323586 7 1 0 -2.269534 0.850106 1.238037 8 1 0 -1.960015 -0.948297 2.504020 9 1 0 -3.251401 -2.137464 2.616789 10 1 0 -1.060327 -3.175987 2.190277 11 1 0 -2.211001 -3.565048 0.927362 12 1 0 -0.163405 -1.265944 0.649982 13 6 0 0.322631 -1.686803 -1.893041 14 1 0 1.068032 -2.302938 -2.410750 15 1 0 -0.292509 -1.237843 -2.681402 16 1 0 0.838276 -0.878428 -1.369658 17 6 0 -1.263867 -3.642051 -1.649288 18 1 0 -1.965888 -3.246849 -2.388715 19 1 0 -0.563268 -4.274514 -2.205186 20 1 0 -1.822603 -4.275263 -0.961142 21 6 0 -4.364447 -1.695163 0.121948 22 1 0 -5.127198 -2.043477 0.827613 23 1 0 -4.873052 -1.117250 -0.649153 24 1 0 -3.948933 -2.590701 -0.352631 25 6 0 -3.567027 1.268659 -0.473485 26 1 0 -4.044106 0.680373 -1.262029 27 1 0 -4.353617 1.911736 -0.057865 28 6 0 -2.477100 2.158711 -1.111445 29 1 0 -1.637903 1.526502 -1.415706 30 1 0 -2.888179 2.592504 -2.030564 31 6 0 -0.862902 3.319119 0.457553 32 1 0 -0.663382 4.207156 1.058222 33 6 0 -2.017899 3.291804 -0.226354 34 6 0 -2.967477 4.457241 -0.148762 35 1 0 -3.962128 4.148809 0.195974 36 1 0 -2.604517 5.232729 0.531085 37 1 0 -3.104407 4.908908 -1.137986 38 6 0 0.217017 2.280674 0.523647 39 1 0 0.281959 1.910091 1.556146 40 1 0 -0.021455 1.414732 -0.100177 41 6 0 1.591582 2.844765 0.106880 42 1 0 1.576361 3.060628 -0.964921 43 1 0 1.745493 3.802898 0.618344 44 6 0 2.741574 1.929731 0.443236 45 6 0 3.338053 1.209540 -0.527245 46 1 0 2.971128 1.307092 -1.546334 47 6 0 3.167004 1.941440 1.883061 48 1 0 3.676742 2.883885 2.111731 49 1 0 2.296031 1.895964 2.542660 50 1 0 3.836873 1.125993 2.157471 51 6 0 4.536497 0.368284 -0.361871 52 1 0 5.303646 0.576420 -1.106039 53 1 0 4.973499 0.382471 0.632215 54 17 0 4.207563 -1.445876 -0.696216 55 7 0 2.074902 -3.448909 0.568791 56 1 0 2.305508 -4.307040 0.076156 57 1 0 2.741746 -2.702374 0.282379 58 1 0 2.146310 -3.605182 1.573397 59 1 0 1.090680 -3.138826 0.321167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307526 0.1700401 0.1127863 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2038.9988923668 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000038 0.000123 0.000090 Rot= 1.000000 0.000011 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) = -1298.97717691 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12951807D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178830 -0.000265263 -0.000302085 2 6 -0.000208879 0.000334659 -0.000044169 3 6 -0.000089804 0.000025326 -0.000005135 4 6 -0.000037848 0.000053918 -0.000084940 5 6 -0.000043476 0.000008926 -0.000063456 6 6 0.000032719 0.000806728 0.000349615 7 1 0.000129519 0.000145308 0.000112846 8 1 0.000003959 -0.000020449 -0.000010546 9 1 0.000008877 -0.000011268 0.000000006 10 1 0.000009261 -0.000019161 0.000021806 11 1 -0.000000235 -0.000022504 0.000006801 12 1 -0.000167678 -0.000614697 -0.000123197 13 6 0.000011506 -0.000071260 -0.000417120 14 1 -0.000220656 0.000214374 0.000082177 15 1 0.000273017 -0.000128395 0.000370746 16 1 -0.000132468 -0.000265242 -0.000145487 17 6 0.000913974 -0.000757850 0.000955836 18 1 -0.000673797 0.000377600 -0.000839021 19 1 -0.000009356 -0.000024124 -0.000117745 20 1 -0.000033098 -0.000042080 0.000088150 21 6 -0.000084469 -0.000042991 -0.000079342 22 1 -0.000033664 0.000028153 0.000013658 23 1 -0.000004379 0.000065704 -0.000006981 24 1 0.000065264 -0.000237792 -0.000122185 25 6 -0.000327000 0.000126219 0.000126770 26 1 0.000052741 0.000024974 0.000096892 27 1 0.000102339 -0.000068157 -0.000046016 28 6 -0.000356274 0.000331971 0.000093416 29 1 0.000160643 -0.000163587 -0.000069692 30 1 0.000030112 -0.000017106 -0.000030621 31 6 -0.000038049 0.000108935 0.000040903 32 1 -0.000056481 -0.000070559 -0.000060353 33 6 -0.000093092 0.000364952 0.000269022 34 6 -0.000245546 0.000650595 0.000921985 35 1 0.001072201 0.000231972 -0.000416433 36 1 -0.000468931 -0.000827367 -0.000687587 37 1 -0.000119057 -0.000077930 0.000175172 38 6 -0.000032670 -0.000115393 -0.000006620 39 1 0.000007698 -0.000004259 -0.000003832 40 1 -0.000003903 -0.000044047 -0.000023672 41 6 -0.000053151 -0.000152490 -0.000032117 42 1 0.000000787 0.000009072 0.000018334 43 1 -0.000008754 -0.000006269 -0.000010155 44 6 -0.000020096 -0.000101723 -0.000000772 45 6 -0.000000371 -0.000002762 -0.000002706 46 1 -0.000012057 0.000004913 0.000027799 47 6 -0.000182588 -0.000190868 -0.000041625 48 1 -0.000012119 -0.000006871 -0.000071773 49 1 -0.000054590 0.000020961 0.000077858 50 1 0.000071753 -0.000061201 0.000033359 51 6 0.000038652 0.000062463 -0.000043581 52 1 0.000055716 -0.000015991 -0.000059962 53 1 0.000026299 0.000020579 0.000097364 54 17 0.000564942 -0.000098718 -0.000275230 55 7 -0.000089956 0.003827543 0.001087787 56 1 0.000593892 -0.002391978 -0.000915356 57 1 -0.000568603 -0.000718593 0.000473824 58 1 0.000102928 -0.000200159 -0.000526230 59 1 -0.000024536 0.000013260 0.000143616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827543 RMS 0.000448433 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 = 0.17264 NET REACTION COORDINATE UP TO THIS POINT = 18.16703 # 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 -0.546662 -2.508390 -0.978270 2 6 0 -3.016106 0.380677 0.598983 3 6 0 -3.312059 -0.905197 0.845689 4 6 0 -2.558197 -1.654357 1.917257 5 6 0 -1.622387 -2.746762 1.346990 6 6 0 -0.689854 -2.167817 0.322215 7 1 0 -2.275535 0.855270 1.243655 8 1 0 -1.961193 -0.947598 2.503314 9 1 0 -3.252894 -2.136536 2.615528 10 1 0 -1.061129 -3.174672 2.189298 11 1 0 -2.212235 -3.564411 0.927139 12 1 0 -0.166810 -1.264999 0.647013 13 6 0 0.322259 -1.691033 -1.895424 14 1 0 1.069339 -2.306672 -2.410206 15 1 0 -0.292752 -1.246627 -2.685296 16 1 0 0.834866 -0.879999 -1.374487 17 6 0 -1.259318 -3.649731 -1.645582 18 1 0 -1.961213 -3.259956 -2.393020 19 1 0 -0.555896 -4.283733 -2.197250 20 1 0 -1.818486 -4.280965 -0.955762 21 6 0 -4.362877 -1.694866 0.117974 22 1 0 -5.122584 -2.050798 0.823777 23 1 0 -4.875401 -1.113163 -0.648486 24 1 0 -3.944567 -2.585941 -0.363832 25 6 0 -3.569900 1.271985 -0.471051 26 1 0 -4.047013 0.683808 -1.259186 27 1 0 -4.355979 1.915174 -0.055339 28 6 0 -2.479601 2.161570 -1.109828 29 1 0 -1.641362 1.527833 -1.415002 30 1 0 -2.890700 2.595834 -2.028741 31 6 0 -0.862523 3.319487 0.458207 32 1 0 -0.661173 4.207210 1.058697 33 6 0 -2.017809 3.294488 -0.225110 34 6 0 -2.966689 4.459490 -0.146695 35 1 0 -3.957622 4.147600 0.195188 36 1 0 -2.608170 5.232025 0.533796 37 1 0 -3.105736 4.912109 -1.134777 38 6 0 0.215744 2.278911 0.523525 39 1 0 0.280547 1.908032 1.555895 40 1 0 -0.024440 1.413420 -0.100479 41 6 0 1.590654 2.841672 0.106410 42 1 0 1.575471 3.056796 -0.965511 43 1 0 1.744854 3.800186 0.616979 44 6 0 2.740814 1.927009 0.443168 45 6 0 3.338878 1.208566 -0.527667 46 1 0 2.972555 1.307136 -1.546830 47 6 0 3.164257 1.937506 1.883442 48 1 0 3.657251 2.887710 2.117833 49 1 0 2.293207 1.873438 2.542001 50 1 0 3.848039 1.132132 2.154121 51 6 0 4.538188 0.368318 -0.362678 52 1 0 5.305458 0.577610 -1.106660 53 1 0 4.975001 0.382460 0.631717 54 17 0 4.210989 -1.446269 -0.697828 55 7 0 2.075095 -3.439956 0.570408 56 1 0 2.306474 -4.311957 0.089097 57 1 0 2.744053 -2.699613 0.278377 58 1 0 2.147756 -3.590069 1.575646 59 1 0 1.089927 -3.133148 0.322416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307933 0.1699405 0.1127437 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2038.8245914259 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000077 -0.000102 0.000062 Rot= 1.000000 0.000013 0.000014 -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) = -1298.97721346 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12999662D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056474 -0.000280252 -0.000211900 2 6 -0.000101587 -0.000135348 0.000312121 3 6 0.000048401 0.000537070 -0.000101005 4 6 -0.000079143 0.000108592 -0.000028820 5 6 -0.000076705 0.000095179 -0.000082634 6 6 -0.000199409 -0.000283715 -0.000171992 7 1 -0.000165436 -0.000202441 -0.000196931 8 1 -0.000001653 -0.000014772 0.000008383 9 1 -0.000003368 -0.000016042 0.000019791 10 1 0.000030278 -0.000013904 0.000035541 11 1 0.000010819 0.000007009 -0.000008553 12 1 0.000174309 0.000268227 0.000121124 13 6 -0.000086495 -0.000344320 -0.000054730 14 1 0.000003805 0.000001519 -0.000026692 15 1 -0.000054607 0.000094934 0.000000237 16 1 0.000092280 0.000047463 0.000042813 17 6 -0.000139624 -0.000281700 -0.000764726 18 1 0.000625030 -0.000287160 0.000816332 19 1 -0.000135177 0.000140268 0.000149294 20 1 -0.000049864 0.000054509 -0.000048028 21 6 -0.000118146 0.000100446 -0.000244891 22 1 0.000126004 0.000115316 -0.000231820 23 1 0.000093294 -0.000250793 0.000257674 24 1 -0.000027981 0.000089796 0.000068286 25 6 -0.000096881 0.000263361 0.000146877 26 1 -0.000039653 -0.000055155 -0.000061806 27 1 -0.000020387 0.000046739 0.000008983 28 6 -0.000073667 0.000171699 0.000121127 29 1 -0.000010609 0.000021599 0.000006062 30 1 -0.000010013 -0.000032471 0.000001925 31 6 0.000039640 0.000056372 0.000045747 32 1 -0.000021134 -0.000066293 -0.000037044 33 6 0.000079180 -0.000121034 -0.000016946 34 6 0.000349773 -0.000262472 -0.000590099 35 1 -0.000963507 -0.000213644 0.000309318 36 1 0.000391023 0.000632293 0.000512784 37 1 0.000078646 0.000037833 -0.000073634 38 6 -0.000145559 -0.000033750 -0.000001146 39 1 -0.000004529 -0.000000536 0.000000236 40 1 0.000009556 0.000035641 0.000014840 41 6 -0.000062456 -0.000177381 -0.000048896 42 1 0.000001223 0.000011507 -0.000003641 43 1 -0.000000033 0.000009853 0.000008469 44 6 -0.000019280 -0.000111743 -0.000010474 45 6 0.000082732 -0.000025897 0.000023679 46 1 -0.000013009 -0.000003520 -0.000001200 47 6 -0.000119268 -0.000147676 0.000120031 48 1 -0.000055782 -0.000192502 -0.000074660 49 1 0.000097301 0.000040225 -0.000042718 50 1 -0.000074348 0.000077330 0.000019883 51 6 0.000121026 0.000050367 0.000012085 52 1 -0.000049603 -0.000049594 0.000014143 53 1 -0.000016978 -0.000003166 -0.000058959 54 17 0.000641906 0.000032328 -0.000312325 55 7 0.000736342 -0.002698794 -0.000397908 56 1 -0.000785034 0.002687457 0.000925295 57 1 -0.000059251 0.000060992 0.000001203 58 1 -0.000015305 0.000359210 -0.000063613 59 1 0.000119388 0.000050939 -0.000156496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002698794 RMS 0.000364936 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 = 0.17092 NET REACTION COORDINATE UP TO THIS POINT = 18.33795 # 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 -0.546003 -2.512402 -0.979429 2 6 0 -3.019100 0.383593 0.600613 3 6 0 -3.313511 -0.902445 0.845307 4 6 0 -2.559695 -1.652452 1.916552 5 6 0 -1.623869 -2.744864 1.346084 6 6 0 -0.692223 -2.166595 0.320136 7 1 0 -2.280155 0.857906 1.246517 8 1 0 -1.962862 -0.946109 2.503264 9 1 0 -3.254611 -2.135074 2.614385 10 1 0 -1.061767 -3.172164 2.188309 11 1 0 -2.213793 -3.562957 0.927190 12 1 0 -0.171833 -1.260975 0.642433 13 6 0 0.321471 -1.695162 -1.897772 14 1 0 1.070013 -2.309921 -2.410836 15 1 0 -0.294022 -1.253643 -2.688682 16 1 0 0.832562 -0.882095 -1.378486 17 6 0 -1.254492 -3.658451 -1.643764 18 1 0 -1.956643 -3.273022 -2.388671 19 1 0 -0.550179 -4.291751 -2.192826 20 1 0 -1.811849 -4.288898 -0.951418 21 6 0 -4.361256 -1.694006 0.114501 22 1 0 -5.121237 -2.054992 0.816805 23 1 0 -4.874824 -1.113177 -0.650571 24 1 0 -3.938566 -2.581894 -0.369827 25 6 0 -3.572780 1.275977 -0.468615 26 1 0 -4.052606 0.688583 -1.256140 27 1 0 -4.357054 1.921118 -0.051386 28 6 0 -2.481792 2.164041 -1.108489 29 1 0 -1.644588 1.529588 -1.414781 30 1 0 -2.893645 2.598987 -2.026735 31 6 0 -0.862776 3.319627 0.458844 32 1 0 -0.660627 4.206390 1.059904 33 6 0 -2.018544 3.295605 -0.223667 34 6 0 -2.966284 4.461751 -0.144198 35 1 0 -3.960060 4.152497 0.196866 36 1 0 -2.605031 5.233000 0.538308 37 1 0 -3.102916 4.917507 -1.131039 38 6 0 0.214218 2.277762 0.523360 39 1 0 0.278624 1.906254 1.555523 40 1 0 -0.027636 1.412907 -0.100928 41 6 0 1.589736 2.838811 0.105911 42 1 0 1.574622 3.053008 -0.966196 43 1 0 1.744417 3.797687 0.615581 44 6 0 2.740174 1.924508 0.443072 45 6 0 3.340112 1.208039 -0.528114 46 1 0 2.974317 1.307483 -1.547384 47 6 0 3.161599 1.933359 1.883826 48 1 0 3.637297 2.890812 2.124600 49 1 0 2.290881 1.849552 2.541099 50 1 0 3.859413 1.138568 2.150411 51 6 0 4.540197 0.368713 -0.363955 52 1 0 5.306502 0.578800 -1.108355 53 1 0 4.977780 0.382675 0.629883 54 17 0 4.214794 -1.445947 -0.699975 55 7 0 2.076320 -3.436078 0.575630 56 1 0 2.307812 -4.294763 0.087194 57 1 0 2.743140 -2.692881 0.288766 58 1 0 2.148230 -3.588145 1.579680 59 1 0 1.092272 -3.128153 0.326218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307898 0.1698059 0.1126839 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2038.5691071637 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000074 0.000041 0.000107 Rot= 1.000000 0.000004 0.000012 -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) = -1298.97724242 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 0.12836960D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023217 -0.000077606 0.000662729 2 6 -0.000227669 0.000315960 0.000038082 3 6 -0.000179390 -0.000322220 -0.000065961 4 6 -0.000107867 0.000099217 -0.000011647 5 6 -0.000080331 0.000117088 -0.000039609 6 6 -0.000010159 -0.000458677 -0.000820472 7 1 0.000069914 -0.000032157 -0.000011651 8 1 0.000010617 -0.000004684 0.000006077 9 1 0.000013477 0.000010829 0.000000086 10 1 -0.000022640 0.000011377 -0.000004536 11 1 0.000017414 0.000004291 -0.000002643 12 1 0.000058585 0.000101781 0.000002872 13 6 -0.000040931 -0.000281369 -0.000026231 14 1 0.000118692 -0.000129585 -0.000143603 15 1 -0.000105912 0.000143726 -0.000085633 16 1 0.000034005 0.000067464 0.000063731 17 6 0.000425436 -0.000410891 0.001227213 18 1 -0.000592371 0.000317588 -0.000670202 19 1 0.000329300 -0.000195742 -0.000229128 20 1 0.000055032 0.000077719 -0.000105715 21 6 0.000355955 -0.000148645 -0.000158611 22 1 0.000096064 0.000036402 0.000077176 23 1 -0.000127564 0.000189863 -0.000210643 24 1 -0.000078223 0.000157090 0.000162706 25 6 -0.000365133 0.000233506 0.000117636 26 1 0.000076767 0.000084892 0.000082512 27 1 0.000159060 -0.000155775 -0.000090535 28 6 -0.000234253 -0.000004564 0.000026097 29 1 0.000001843 -0.000026344 -0.000000544 30 1 0.000018324 -0.000016286 -0.000007796 31 6 -0.000030313 -0.000143955 -0.000000355 32 1 0.000022062 0.000110156 0.000059052 33 6 -0.000081305 0.000142570 0.000025412 34 6 0.000034655 0.000207911 0.000308962 35 1 0.000054641 -0.000035323 0.000010672 36 1 -0.000015209 0.000082525 0.000071412 37 1 0.000039253 -0.000030847 -0.000192080 38 6 -0.000113544 -0.000120019 -0.000025160 39 1 0.000004983 0.000026510 0.000003425 40 1 0.000035749 0.000034449 0.000018138 41 6 -0.000089210 -0.000187200 -0.000046456 42 1 0.000002670 0.000026442 -0.000002100 43 1 0.000007465 0.000034523 0.000008532 44 6 -0.000026564 -0.000136957 -0.000028008 45 6 0.000038916 -0.000017106 0.000028674 46 1 -0.000011241 0.000003944 -0.000005420 47 6 -0.000110817 -0.000188586 0.000227433 48 1 -0.000067514 -0.000261055 -0.000055181 49 1 0.000205092 0.000094729 -0.000130090 50 1 -0.000169446 0.000150769 0.000005527 51 6 0.000052781 -0.000056720 -0.000092097 52 1 0.000072552 0.000042344 -0.000069259 53 1 0.000022284 0.000009639 0.000059982 54 17 0.000478333 0.000034387 -0.000167901 55 7 -0.000882529 0.003750766 0.001423934 56 1 0.000806296 -0.003427009 -0.001498554 57 1 0.000320777 0.000498111 -0.000251816 58 1 -0.000027484 -0.000451476 0.000488600 59 1 -0.000218159 0.000102228 0.000042963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003750766 RMS 0.000468833 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 = 0.17005 NET REACTION COORDINATE UP TO THIS POINT = 18.50800 # 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 -0.546349 -2.515078 -0.979469 2 6 0 -3.021818 0.385444 0.601346 3 6 0 -3.314194 -0.901618 0.843881 4 6 0 -2.560589 -1.651316 1.915302 5 6 0 -1.624869 -2.743782 1.345091 6 6 0 -0.693498 -2.167228 0.317662 7 1 0 -2.282704 0.858510 1.247107 8 1 0 -1.964078 -0.944835 2.502168 9 1 0 -3.255802 -2.133670 2.613018 10 1 0 -1.062514 -3.170232 2.187476 11 1 0 -2.215017 -3.562288 0.927322 12 1 0 -0.177199 -1.256838 0.636862 13 6 0 0.320703 -1.699514 -1.900085 14 1 0 1.071676 -2.315555 -2.409414 15 1 0 -0.294614 -1.262608 -2.694306 16 1 0 0.828875 -0.882745 -1.383456 17 6 0 -1.250676 -3.664531 -1.641061 18 1 0 -1.952501 -3.285012 -2.392913 19 1 0 -0.539923 -4.298871 -2.184898 20 1 0 -1.808188 -4.294194 -0.949074 21 6 0 -4.359843 -1.693005 0.111284 22 1 0 -5.116657 -2.058549 0.813215 23 1 0 -4.877040 -1.110378 -0.650813 24 1 0 -3.934592 -2.576796 -0.376294 25 6 0 -3.576129 1.278844 -0.466681 26 1 0 -4.056595 0.692605 -1.254238 27 1 0 -4.359454 1.923716 -0.048740 28 6 0 -2.484865 2.165999 -1.106923 29 1 0 -1.648621 1.530214 -1.413867 30 1 0 -2.896611 2.601694 -2.024835 31 6 0 -0.863028 3.319048 0.459536 32 1 0 -0.659170 4.205770 1.060438 33 6 0 -2.019399 3.296955 -0.222108 34 6 0 -2.964233 4.466055 -0.141342 35 1 0 -3.958291 4.161687 0.207982 36 1 0 -2.595541 5.240763 0.536043 37 1 0 -3.103650 4.917008 -1.130659 38 6 0 0.212830 2.276152 0.523557 39 1 0 0.277087 1.905030 1.555832 40 1 0 -0.029967 1.411558 -0.100512 41 6 0 1.588712 2.835908 0.105469 42 1 0 1.573517 3.049295 -0.966825 43 1 0 1.743948 3.795308 0.614141 44 6 0 2.739497 1.921912 0.442983 45 6 0 3.341103 1.207352 -0.528583 46 1 0 2.975755 1.307984 -1.547916 47 6 0 3.159019 1.928959 1.884244 48 1 0 3.619491 2.892105 2.130958 49 1 0 2.288988 1.827941 2.540179 50 1 0 3.868664 1.143522 2.147238 51 6 0 4.542081 0.368839 -0.365808 52 1 0 5.307171 0.580166 -1.111248 53 1 0 4.981159 0.383017 0.627304 54 17 0 4.217790 -1.445840 -0.701312 55 7 0 2.077704 -3.427760 0.579919 56 1 0 2.310092 -4.303256 0.104242 57 1 0 2.745659 -2.686968 0.281575 58 1 0 2.149795 -3.569411 1.587021 59 1 0 1.092718 -3.123062 0.328031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308236 0.1697056 0.1126426 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2038.3662581056 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000008 -0.000001 0.000057 Rot= 1.000000 0.000019 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) = -1298.97726525 A.U. after 11 cycles NFock= 11 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 0.12897583D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160531 -0.000347206 -0.001059793 2 6 -0.000315560 -0.000042689 -0.000112758 3 6 -0.000041719 0.000282811 -0.000020737 4 6 -0.000041171 0.000089180 -0.000119348 5 6 -0.000040511 -0.000004215 -0.000046039 6 6 -0.000125816 0.001022148 0.001063409 7 1 0.000214962 0.000217638 0.000221138 8 1 0.000023960 -0.000003219 -0.000012402 9 1 0.000026103 -0.000021604 -0.000001165 10 1 0.000023164 -0.000041401 0.000011229 11 1 0.000016946 -0.000022875 0.000006293 12 1 -0.000121619 -0.000597190 -0.000073160 13 6 -0.000018222 -0.000297335 -0.000285276 14 1 -0.000138066 0.000149401 0.000051598 15 1 0.000054194 -0.000005901 0.000130846 16 1 0.000039292 -0.000033540 0.000024217 17 6 0.000601685 -0.000877524 -0.000861557 18 1 0.000527874 -0.000127374 0.000460694 19 1 -0.000693079 0.000486786 0.000305420 20 1 -0.000162029 -0.000095244 0.000190679 21 6 0.000150263 0.000446214 -0.000477944 22 1 -0.000376753 -0.000233200 0.000383127 23 1 0.000115211 -0.000052931 0.000035835 24 1 0.000048865 -0.000307230 -0.000160518 25 6 -0.000084070 0.000089077 0.000107796 26 1 -0.000018140 -0.000062731 -0.000038471 27 1 -0.000058676 0.000091159 0.000064371 28 6 -0.000118432 0.000119760 0.000064059 29 1 -0.000070188 0.000106735 0.000040607 30 1 0.000006142 -0.000017263 -0.000016577 31 6 -0.000040469 0.000025625 0.000022527 32 1 0.000003791 -0.000000419 -0.000006168 33 6 -0.000124575 0.000228576 0.000223500 34 6 -0.000157809 0.000590490 0.000679272 35 1 0.000933486 0.000180169 -0.000393881 36 1 -0.000423151 -0.000759602 -0.000625978 37 1 -0.000132449 -0.000066984 0.000260376 38 6 -0.000044257 -0.000103726 0.000017458 39 1 0.000019713 0.000000244 0.000003117 40 1 -0.000003888 -0.000040054 -0.000019670 41 6 -0.000055492 -0.000161805 -0.000017963 42 1 0.000000354 0.000012695 0.000010582 43 1 -0.000004702 -0.000011557 -0.000000576 44 6 -0.000051197 -0.000127521 0.000000576 45 6 0.000047215 -0.000009195 -0.000040114 46 1 -0.000010760 -0.000003709 -0.000002093 47 6 -0.000136087 -0.000285215 0.000220219 48 1 -0.000005874 -0.000185804 -0.000023656 49 1 0.000206006 0.000127515 -0.000162391 50 1 -0.000194287 0.000148503 -0.000003229 51 6 0.000027134 0.000077753 -0.000103821 52 1 0.000030559 -0.000026990 -0.000037761 53 1 0.000016492 0.000019652 0.000104673 54 17 0.000525348 -0.000008299 -0.000262223 55 7 0.001082708 -0.001991973 -0.000699199 56 1 -0.000825808 0.003109983 0.001255042 57 1 -0.000401118 -0.000785702 0.000319683 58 1 -0.000035608 0.000347098 -0.000630283 59 1 0.000169584 -0.000209985 0.000036407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109983 RMS 0.000423870 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 = 0.17006 NET REACTION COORDINATE UP TO THIS POINT = 18.67806 # 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 -0.544691 -2.519117 -0.980429 2 6 0 -3.024543 0.388185 0.603050 3 6 0 -3.315317 -0.899632 0.843026 4 6 0 -2.561989 -1.649801 1.914303 5 6 0 -1.626328 -2.742344 1.344361 6 6 0 -0.696253 -2.164914 0.316425 7 1 0 -2.287885 0.862889 1.252038 8 1 0 -1.965186 -0.943429 2.500997 9 1 0 -3.257273 -2.132058 2.611942 10 1 0 -1.063240 -3.168321 2.186603 11 1 0 -2.216148 -3.561421 0.927295 12 1 0 -0.180801 -1.255676 0.633858 13 6 0 0.320404 -1.703942 -1.903046 14 1 0 1.073515 -2.318860 -2.409797 15 1 0 -0.296046 -1.271782 -2.698883 16 1 0 0.825474 -0.883581 -1.388611 17 6 0 -1.244828 -3.674418 -1.637760 18 1 0 -1.945910 -3.298435 -2.390343 19 1 0 -0.535639 -4.308176 -2.179292 20 1 0 -1.801966 -4.302038 -0.942329 21 6 0 -4.358510 -1.691536 0.107140 22 1 0 -5.112729 -2.066906 0.809907 23 1 0 -4.879217 -1.106307 -0.650651 24 1 0 -3.929913 -2.571026 -0.387804 25 6 0 -3.579063 1.282539 -0.463965 26 1 0 -4.061611 0.697486 -1.251340 27 1 0 -4.360924 1.928528 -0.043993 28 6 0 -2.487676 2.168976 -1.105032 29 1 0 -1.652475 1.533233 -1.413103 30 1 0 -2.900255 2.605290 -2.022299 31 6 0 -0.862723 3.319248 0.460539 32 1 0 -0.656412 4.205923 1.061141 33 6 0 -2.019424 3.299485 -0.220549 34 6 0 -2.963297 4.468447 -0.139485 35 1 0 -3.954347 4.160550 0.206036 36 1 0 -2.599295 5.240145 0.539258 37 1 0 -3.103926 4.920944 -1.127392 38 6 0 0.211472 2.274304 0.523887 39 1 0 0.275848 1.903124 1.556128 40 1 0 -0.032977 1.409987 -0.100099 41 6 0 1.587625 2.832797 0.105100 42 1 0 1.572148 3.045707 -0.967257 43 1 0 1.743357 3.792386 0.613216 44 6 0 2.738552 1.919111 0.442656 45 6 0 3.341983 1.206864 -0.529531 46 1 0 2.977397 1.308694 -1.549034 47 6 0 3.156035 1.923888 1.884581 48 1 0 3.615101 2.886258 2.133450 49 1 0 2.285547 1.821285 2.538945 50 1 0 3.865356 1.138774 2.147772 51 6 0 4.543760 0.369383 -0.367159 52 1 0 5.308585 0.581477 -1.112748 53 1 0 4.982998 0.383862 0.626103 54 17 0 4.220979 -1.445545 -0.702908 55 7 0 2.078679 -3.421288 0.583051 56 1 0 2.308362 -4.289124 0.104850 57 1 0 2.746850 -2.682851 0.286220 58 1 0 2.152011 -3.563040 1.589037 59 1 0 1.093596 -3.117273 0.332393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308473 0.1695999 0.1125967 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2038.2140572719 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000088 -0.000033 0.000083 Rot= 1.000000 0.000008 0.000009 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97731843 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12814334D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111688 -0.000107962 0.000759790 2 6 -0.000041308 0.000395380 0.000252382 3 6 -0.000005353 0.000060179 -0.000056011 4 6 -0.000071257 0.000048402 -0.000026678 5 6 -0.000084728 0.000128475 -0.000042687 6 6 -0.000037521 -0.000957701 -0.001120803 7 1 -0.000138795 -0.000146543 -0.000189440 8 1 -0.000003005 -0.000003529 0.000018998 9 1 -0.000009683 -0.000008938 0.000033753 10 1 0.000004452 0.000005350 0.000000041 11 1 0.000002082 0.000013029 -0.000017406 12 1 0.000213066 0.000539565 0.000144994 13 6 -0.000059918 -0.000156888 -0.000065441 14 1 0.000024699 0.000028294 -0.000053613 15 1 0.000042596 0.000041832 0.000080450 16 1 -0.000024730 -0.000134746 -0.000056324 17 6 -0.000258289 0.000024681 0.000733721 18 1 -0.000163765 0.000035921 -0.000031254 19 1 0.000526984 -0.000370388 -0.000253376 20 1 0.000116412 0.000175306 -0.000247303 21 6 -0.000274686 -0.000505037 0.000030064 22 1 0.000439477 0.000317742 -0.000560448 23 1 -0.000001675 -0.000135500 0.000178048 24 1 -0.000147969 0.000268387 0.000190824 25 6 -0.000248106 0.000236093 0.000184626 26 1 0.000049778 0.000008205 0.000050292 27 1 0.000073616 -0.000074214 -0.000053797 28 6 -0.000163713 0.000353404 0.000136195 29 1 0.000131801 -0.000140611 -0.000065861 30 1 0.000022434 0.000003832 0.000002376 31 6 0.000031141 0.000119944 0.000084306 32 1 -0.000052154 -0.000130404 -0.000087370 33 6 0.000061740 -0.000081261 -0.000028402 34 6 0.000337831 -0.000263111 -0.000548822 35 1 -0.000902362 -0.000173423 0.000289318 36 1 0.000360856 0.000550980 0.000472465 37 1 0.000069800 0.000041238 -0.000069433 38 6 -0.000108126 -0.000039825 0.000016768 39 1 0.000005355 -0.000002354 -0.000002085 40 1 0.000005888 0.000026019 0.000006027 41 6 -0.000058322 -0.000160510 -0.000012241 42 1 0.000009908 0.000021680 -0.000002793 43 1 -0.000001084 0.000017948 0.000008847 44 6 -0.000052149 -0.000239365 -0.000033078 45 6 0.000044048 -0.000004198 -0.000025098 46 1 -0.000005815 0.000004305 0.000011023 47 6 -0.000285895 -0.000467301 -0.000060761 48 1 0.000219073 0.000264241 0.000086779 49 1 -0.000044923 0.000108000 -0.000023977 50 1 0.000011546 -0.000059693 -0.000021800 51 6 0.000106746 0.000051825 -0.000009144 52 1 -0.000004091 -0.000007927 0.000011040 53 1 -0.000028660 0.000013955 -0.000017962 54 17 0.000513682 0.000029758 -0.000224828 55 7 -0.000566803 0.001476398 0.000978782 56 1 0.000357741 -0.001512678 -0.000619585 57 1 0.000175881 0.000475188 -0.000176394 58 1 0.000004332 -0.000181932 0.000111668 59 1 -0.000006388 0.000180482 -0.000069363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512678 RMS 0.000299948 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 = 0.16749 NET REACTION COORDINATE UP TO THIS POINT = 18.84555 # 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 -0.545007 -2.522557 -0.980561 2 6 0 -3.028210 0.392031 0.605611 3 6 0 -3.316042 -0.897673 0.842074 4 6 0 -2.562713 -1.648360 1.913187 5 6 0 -1.627404 -2.741172 1.343208 6 6 0 -0.697515 -2.165774 0.313717 7 1 0 -2.293396 0.866746 1.255947 8 1 0 -1.965956 -0.942172 2.500198 9 1 0 -3.258152 -2.130521 2.610886 10 1 0 -1.063852 -3.166604 2.185381 11 1 0 -2.217619 -3.560487 0.927138 12 1 0 -0.187035 -1.249986 0.628142 13 6 0 0.319106 -1.708131 -1.904844 14 1 0 1.074677 -2.322071 -2.409081 15 1 0 -0.297121 -1.279630 -2.702531 16 1 0 0.821878 -0.885784 -1.392253 17 6 0 -1.241298 -3.681047 -1.635108 18 1 0 -1.941926 -3.310417 -2.390551 19 1 0 -0.525977 -4.316661 -2.171694 20 1 0 -1.797693 -4.307989 -0.939718 21 6 0 -4.355976 -1.691887 0.102713 22 1 0 -5.109804 -2.070245 0.800817 23 1 0 -4.877968 -1.106779 -0.653354 24 1 0 -3.924493 -2.567471 -0.393878 25 6 0 -3.582139 1.286609 -0.461383 26 1 0 -4.065327 0.701434 -1.248007 27 1 0 -4.363030 1.933539 -0.041521 28 6 0 -2.489833 2.171578 -1.103776 29 1 0 -1.655831 1.534011 -1.413196 30 1 0 -2.902901 2.608912 -2.020327 31 6 0 -0.863136 3.319067 0.461316 32 1 0 -0.656658 4.204350 1.062795 33 6 0 -2.020194 3.300323 -0.219141 34 6 0 -2.962839 4.470610 -0.136881 35 1 0 -3.957981 4.166353 0.206727 36 1 0 -2.595595 5.240168 0.545108 37 1 0 -3.099589 4.927708 -1.123010 38 6 0 0.210114 2.273185 0.523666 39 1 0 0.274366 1.901033 1.555597 40 1 0 -0.035723 1.409622 -0.100832 41 6 0 1.586848 2.830296 0.104780 42 1 0 1.571426 3.043736 -0.967437 43 1 0 1.743537 3.789548 0.613287 44 6 0 2.737354 1.915967 0.441941 45 6 0 3.342760 1.206186 -0.530821 46 1 0 2.979439 1.309372 -1.550661 47 6 0 3.153449 1.918417 1.884386 48 1 0 3.631231 2.872137 2.129447 49 1 0 2.280516 1.836221 2.537846 50 1 0 3.846346 1.120373 2.152196 51 6 0 4.545490 0.370047 -0.367828 52 1 0 5.310932 0.583466 -1.112543 53 1 0 4.983659 0.385073 0.626005 54 17 0 4.224917 -1.445166 -0.704793 55 7 0 2.079512 -3.414186 0.588137 56 1 0 2.312450 -4.287665 0.115451 57 1 0 2.747094 -2.675003 0.287089 58 1 0 2.152374 -3.551525 1.594826 59 1 0 1.094847 -3.111618 0.334763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308902 0.1694867 0.1125506 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2038.0266960650 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000024 0.000023 0.000101 Rot= 1.000000 0.000012 0.000020 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97736093 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13062055D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210863 -0.000317488 -0.000773205 2 6 -0.000250905 -0.000381500 0.000041637 3 6 -0.000061809 0.000297601 -0.000146643 4 6 -0.000066891 0.000127076 -0.000059206 5 6 -0.000042046 0.000029874 -0.000056178 6 6 0.000010024 0.001118016 0.000973081 7 1 0.000021962 -0.000041477 0.000031501 8 1 0.000012120 -0.000010371 -0.000001955 9 1 0.000022061 -0.000010263 -0.000021648 10 1 -0.000002650 -0.000023099 0.000021351 11 1 -0.000001232 -0.000010724 0.000014530 12 1 -0.000240590 -0.000817727 -0.000191016 13 6 -0.000041440 -0.000307738 -0.000158817 14 1 -0.000028943 -0.000077303 -0.000045937 15 1 -0.000043861 0.000098232 -0.000001926 16 1 0.000054477 0.000132665 0.000085897 17 6 0.001141545 -0.001096543 -0.000265667 18 1 -0.000018909 0.000047741 -0.000198356 19 1 -0.000735267 0.000600713 0.000305891 20 1 -0.000161944 -0.000070926 0.000193136 21 6 0.000491101 0.000667301 -0.000231240 22 1 -0.000361335 -0.000212896 0.000536205 23 1 -0.000075638 0.000182545 -0.000239125 24 1 0.000216940 -0.000337085 -0.000135187 25 6 -0.000140390 0.000181620 0.000091392 26 1 -0.000031712 -0.000023979 -0.000044159 27 1 0.000024371 0.000003628 -0.000022778 28 6 -0.000181143 -0.000177677 -0.000004882 29 1 -0.000105318 0.000082496 0.000047934 30 1 0.000014583 -0.000030321 -0.000014023 31 6 -0.000058938 -0.000188337 -0.000009259 32 1 0.000053544 0.000207625 0.000114240 33 6 -0.000140449 0.000230857 0.000053809 34 6 -0.000080913 0.000341635 0.000645456 35 1 0.000464314 0.000016584 -0.000106019 36 1 -0.000177871 -0.000128528 -0.000095340 37 1 0.000028731 -0.000043716 -0.000243188 38 6 -0.000059190 -0.000121970 -0.000039433 39 1 -0.000000936 0.000010761 -0.000010970 40 1 0.000035173 0.000016876 0.000001590 41 6 -0.000066701 -0.000123945 0.000005976 42 1 0.000015718 0.000026519 -0.000020276 43 1 0.000004900 0.000039112 0.000018669 44 6 -0.000087240 -0.000302692 -0.000076353 45 6 0.000045141 -0.000021580 -0.000042871 46 1 0.000007581 0.000000133 0.000029606 47 6 -0.000401074 -0.000593314 -0.000178564 48 1 0.000352310 0.000533435 0.000176340 49 1 -0.000144606 0.000072775 0.000070261 50 1 0.000118484 -0.000114565 -0.000087395 51 6 0.000074449 0.000078013 0.000014098 52 1 -0.000059696 -0.000012965 0.000051465 53 1 -0.000047099 -0.000028811 -0.000051882 54 17 0.000483483 0.000050949 -0.000172362 55 7 0.000665428 -0.000004922 -0.000281924 56 1 -0.000332277 0.000830833 0.000260583 57 1 -0.000148753 -0.000355684 0.000142828 58 1 -0.000047140 0.000107251 0.000125763 59 1 -0.000124395 -0.000144723 -0.000025456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141545 RMS 0.000278487 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 = 0.17514 NET REACTION COORDINATE UP TO THIS POINT = 19.02068 # 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 -0.543275 -2.525753 -0.981488 2 6 0 -3.029878 0.392365 0.605094 3 6 0 -3.317271 -0.896143 0.841255 4 6 0 -2.564116 -1.646869 1.912347 5 6 0 -1.628986 -2.739771 1.342429 6 6 0 -0.700045 -2.163781 0.312763 7 1 0 -2.294722 0.865922 1.255278 8 1 0 -1.967295 -0.940830 2.499440 9 1 0 -3.259690 -2.129130 2.609759 10 1 0 -1.065250 -3.165187 2.184571 11 1 0 -2.219419 -3.559151 0.926821 12 1 0 -0.188126 -1.252292 0.626239 13 6 0 0.319754 -1.711972 -1.907403 14 1 0 1.076646 -2.326323 -2.409147 15 1 0 -0.297124 -1.286766 -2.706507 16 1 0 0.819611 -0.886044 -1.396702 17 6 0 -1.235502 -3.689410 -1.632894 18 1 0 -1.936750 -3.323373 -2.392129 19 1 0 -0.522384 -4.322991 -2.167997 20 1 0 -1.792415 -4.314520 -0.935146 21 6 0 -4.355793 -1.689421 0.101222 22 1 0 -5.105585 -2.076357 0.802156 23 1 0 -4.883313 -1.101646 -0.650690 24 1 0 -3.919919 -2.561398 -0.402024 25 6 0 -3.585056 1.288625 -0.460051 26 1 0 -4.069652 0.704833 -1.247330 27 1 0 -4.365156 1.935615 -0.038577 28 6 0 -2.492920 2.173272 -1.101902 29 1 0 -1.659607 1.535454 -1.411498 30 1 0 -2.905525 2.611069 -2.018420 31 6 0 -0.863319 3.318871 0.462387 32 1 0 -0.654147 4.204959 1.063171 33 6 0 -2.021009 3.302150 -0.217250 34 6 0 -2.961364 4.474459 -0.134431 35 1 0 -3.954920 4.170555 0.212737 36 1 0 -2.592569 5.246252 0.544414 37 1 0 -3.099570 4.926827 -1.123408 38 6 0 0.208943 2.271803 0.523164 39 1 0 0.273183 1.897784 1.554421 40 1 0 -0.037170 1.409570 -0.102869 41 6 0 1.585913 2.828791 0.105192 42 1 0 1.571013 3.044157 -0.966627 43 1 0 1.743366 3.787113 0.615334 44 6 0 2.735629 1.913350 0.441528 45 6 0 3.342470 1.205464 -0.531618 46 1 0 2.980211 1.309505 -1.551685 47 6 0 3.152041 1.914472 1.883975 48 1 0 3.659839 2.856245 2.121505 49 1 0 2.276689 1.864176 2.538445 50 1 0 3.821408 1.097027 2.156835 51 6 0 4.545909 0.370720 -0.367702 52 1 0 5.311897 0.585516 -1.111276 53 1 0 4.982780 0.385632 0.626601 54 17 0 4.228000 -1.444779 -0.706108 55 7 0 2.080735 -3.409177 0.590482 56 1 0 2.311818 -4.282836 0.120792 57 1 0 2.748529 -2.672317 0.287142 58 1 0 2.152977 -3.541727 1.598529 59 1 0 1.094760 -3.109872 0.335628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308930 0.1693911 0.1125019 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2037.8154613662 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000002 -0.000034 0.000053 Rot= 1.000000 0.000016 0.000005 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) = -1298.97738726 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13311714D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244287 -0.000135825 0.000741844 2 6 -0.000129843 0.000962367 -0.000104150 3 6 -0.000102492 -0.000541255 0.000142313 4 6 -0.000033740 0.000014223 -0.000031253 5 6 -0.000165693 0.000075754 -0.000014990 6 6 -0.000092956 -0.001567526 -0.001401482 7 1 0.000172427 0.000199337 0.000131599 8 1 -0.000000764 -0.000000189 0.000004216 9 1 -0.000006784 0.000015124 0.000017875 10 1 0.000015232 0.000010475 -0.000010264 11 1 0.000011034 0.000006055 -0.000019067 12 1 0.000398815 0.001104823 0.000270849 13 6 -0.000032311 -0.000124887 0.000065138 14 1 0.000032104 0.000059340 -0.000064268 15 1 -0.000011167 0.000005992 0.000012290 16 1 0.000025123 -0.000179639 -0.000055439 17 6 -0.001168331 0.000626965 0.000249401 18 1 0.000359499 -0.000070205 0.000613231 19 1 0.000917916 -0.000663586 -0.000348338 20 1 0.000151720 0.000114627 -0.000184213 21 6 -0.000396393 -0.000684635 -0.000470180 22 1 0.000384152 0.000206065 -0.000507304 23 1 0.000260989 -0.000377666 0.000383905 24 1 -0.000451015 0.000550360 0.000312591 25 6 -0.000269744 0.000034884 0.000080551 26 1 0.000096120 0.000083808 0.000129987 27 1 0.000056590 -0.000065020 0.000008740 28 6 -0.000050044 0.000362132 0.000073244 29 1 0.000070381 -0.000016685 -0.000027375 30 1 -0.000001700 0.000013244 -0.000006167 31 6 0.000006796 0.000206917 0.000095929 32 1 -0.000079994 -0.000232308 -0.000130744 33 6 0.000010296 0.000066464 0.000197570 34 6 0.000060006 0.000137337 -0.000086224 35 1 0.000123009 0.000108491 -0.000113594 36 1 -0.000074754 -0.000277758 -0.000227952 37 1 -0.000080944 -0.000021599 0.000358271 38 6 -0.000043436 -0.000011405 -0.000019541 39 1 -0.000012697 -0.000010899 0.000005082 40 1 -0.000016544 -0.000034530 -0.000021159 41 6 -0.000002908 -0.000099204 -0.000000678 42 1 0.000002867 0.000010814 -0.000034867 43 1 -0.000007506 0.000031759 0.000029461 44 6 -0.000093584 -0.000181926 -0.000097656 45 6 -0.000025837 -0.000059811 -0.000058310 46 1 0.000003002 0.000005038 -0.000002560 47 6 -0.000032780 -0.000225028 0.000318102 48 1 -0.000100582 -0.000262860 0.000018941 49 1 0.000338410 0.000017526 -0.000169724 50 1 -0.000221093 0.000325571 -0.000115026 51 6 0.000003704 -0.000021380 0.000000571 52 1 0.000008257 0.000016446 0.000006563 53 1 -0.000017210 -0.000003863 0.000035248 54 17 0.000480349 0.000049570 -0.000171551 55 7 -0.000578909 0.000619890 0.000869017 56 1 0.000214506 -0.000482375 -0.000125637 57 1 0.000054526 0.000182799 -0.000118984 58 1 -0.000026469 -0.000034373 -0.000490981 59 1 0.000314685 0.000162242 0.000057151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567526 RMS 0.000317980 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 = 0.17444 NET REACTION COORDINATE UP TO THIS POINT = 19.19512 # 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 -0.543525 -2.529661 -0.981591 2 6 0 -3.033436 0.396939 0.608335 3 6 0 -3.317453 -0.895004 0.840036 4 6 0 -2.564466 -1.646150 1.910991 5 6 0 -1.629790 -2.739485 1.341387 6 6 0 -0.700348 -2.165736 0.310261 7 1 0 -2.301044 0.872354 1.261761 8 1 0 -1.967558 -0.940239 2.498182 9 1 0 -3.260332 -2.127905 2.608471 10 1 0 -1.065879 -3.164321 2.183640 11 1 0 -2.220426 -3.559190 0.926665 12 1 0 -0.195123 -1.244337 0.620318 13 6 0 0.318791 -1.716606 -1.908863 14 1 0 1.077439 -2.330481 -2.408859 15 1 0 -0.297853 -1.294191 -2.709886 16 1 0 0.817752 -0.889676 -1.399728 17 6 0 -1.233873 -3.694119 -1.630924 18 1 0 -1.931769 -3.328288 -2.389087 19 1 0 -0.514243 -4.330481 -2.161410 20 1 0 -1.790882 -4.318163 -0.933192 21 6 0 -4.353714 -1.689635 0.096411 22 1 0 -5.103942 -2.077155 0.793541 23 1 0 -4.879196 -1.103795 -0.655359 24 1 0 -3.918646 -2.559093 -0.405562 25 6 0 -3.587659 1.292450 -0.457533 26 1 0 -4.071576 0.708409 -1.244155 27 1 0 -4.367488 1.939463 -0.036645 28 6 0 -2.495068 2.176480 -1.100744 29 1 0 -1.662687 1.538171 -1.411808 30 1 0 -2.908816 2.614947 -2.016459 31 6 0 -0.863602 3.319025 0.463350 32 1 0 -0.654186 4.203269 1.065583 33 6 0 -2.021423 3.304004 -0.215924 34 6 0 -2.961566 4.475633 -0.132563 35 1 0 -3.955888 4.169640 0.205909 36 1 0 -2.597902 5.241927 0.552439 37 1 0 -3.095841 4.934890 -1.117967 38 6 0 0.207723 2.270766 0.522062 39 1 0 0.271677 1.894086 1.552440 40 1 0 -0.039376 1.410142 -0.105962 41 6 0 1.585208 2.827348 0.105361 42 1 0 1.570859 3.044822 -0.966034 43 1 0 1.743188 3.784527 0.617543 44 6 0 2.734014 1.910709 0.440811 45 6 0 3.341863 1.204238 -0.532636 46 1 0 2.980853 1.309178 -1.553057 47 6 0 3.151605 1.910216 1.883152 48 1 0 3.683686 2.840629 2.115138 49 1 0 2.276758 1.884448 2.539541 50 1 0 3.801672 1.077836 2.158151 51 6 0 4.546258 0.370936 -0.367466 52 1 0 5.313609 0.588047 -1.109302 53 1 0 4.981050 0.386012 0.627912 54 17 0 4.231581 -1.444612 -0.707708 55 7 0 2.082461 -3.402635 0.595615 56 1 0 2.315462 -4.278617 0.128801 57 1 0 2.750751 -2.666552 0.290239 58 1 0 2.153751 -3.533378 1.603091 59 1 0 1.098224 -3.102498 0.339319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309221 0.1692865 0.1124546 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2037.6723183049 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000009 0.000045 0.000097 Rot= 1.000000 0.000010 0.000019 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97740730 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 0.13436703D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362351 -0.000016768 -0.000486004 2 6 -0.000067955 -0.000817759 0.000288270 3 6 0.000097225 0.001037063 -0.000189837 4 6 -0.000059967 0.000116249 -0.000095516 5 6 0.000032247 0.000026114 -0.000092362 6 6 0.000189583 0.001688330 0.001120951 7 1 -0.000207577 -0.000208301 -0.000177804 8 1 0.000005471 -0.000005587 -0.000011065 9 1 0.000000826 -0.000037036 0.000014415 10 1 0.000007020 -0.000027564 0.000023917 11 1 -0.000003683 -0.000010461 0.000009515 12 1 -0.000480587 -0.001429649 -0.000359629 13 6 -0.000040176 -0.000263572 -0.000292288 14 1 -0.000082012 -0.000004831 -0.000015667 15 1 0.000053178 0.000006084 0.000138838 16 1 0.000032332 0.000083050 0.000059813 17 6 0.001775955 -0.001440438 0.000357066 18 1 -0.000662607 0.000122633 -0.000954760 19 1 -0.000974068 0.000648465 0.000343392 20 1 -0.000095013 -0.000062960 0.000064667 21 6 0.000487547 0.000557385 0.000487202 22 1 -0.000419104 -0.000124253 0.000434230 23 1 -0.000397451 0.000577863 -0.000542228 24 1 0.000556798 -0.000877375 -0.000440565 25 6 0.000080533 0.000185006 0.000122211 26 1 -0.000127981 -0.000132808 -0.000137631 27 1 -0.000103055 0.000147185 0.000045673 28 6 -0.000137070 0.000106745 0.000102724 29 1 0.000025274 -0.000073887 -0.000023225 30 1 0.000006016 0.000007269 0.000012333 31 6 -0.000053609 -0.000127996 -0.000015745 32 1 0.000042739 0.000140688 0.000073976 33 6 0.000018070 -0.000064258 -0.000075390 34 6 0.000221558 -0.000190646 -0.000262182 35 1 -0.000717068 -0.000161350 0.000291196 36 1 0.000329417 0.000580063 0.000498153 37 1 0.000100578 0.000047656 -0.000259792 38 6 -0.000088910 -0.000068233 -0.000038344 39 1 -0.000008748 0.000009358 -0.000008264 40 1 0.000018671 0.000013589 0.000013567 41 6 -0.000034274 -0.000065804 0.000011256 42 1 0.000006706 0.000006053 -0.000035450 43 1 0.000007984 0.000043001 0.000015505 44 6 -0.000092459 -0.000058185 -0.000041771 45 6 0.000007023 -0.000102811 -0.000109958 46 1 -0.000001171 -0.000010460 0.000010263 47 6 0.000250143 -0.000049481 0.000352651 48 1 -0.000356636 -0.000536104 -0.000070994 49 1 0.000338164 -0.000018100 -0.000223006 50 1 -0.000237321 0.000392246 -0.000004737 51 6 0.000070472 0.000039195 -0.000000639 52 1 -0.000101830 -0.000044795 0.000097188 53 1 -0.000027334 -0.000022714 -0.000058608 54 17 0.000462307 0.000059431 -0.000165154 55 7 0.000434609 0.000039832 -0.000157649 56 1 -0.000232179 0.000377585 0.000118575 57 1 0.000058294 -0.000008063 0.000048152 58 1 0.000017853 0.000064774 0.000277310 59 1 -0.000287097 -0.000060664 -0.000086744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775955 RMS 0.000370732 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 = 0.17057 NET REACTION COORDINATE UP TO THIS POINT = 19.36569 # 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 -0.542492 -2.531664 -0.981908 2 6 0 -3.035398 0.397931 0.608617 3 6 0 -3.318817 -0.892603 0.839654 4 6 0 -2.566078 -1.644276 1.910467 5 6 0 -1.631533 -2.737649 1.340474 6 6 0 -0.703514 -2.162842 0.309229 7 1 0 -2.304880 0.873337 1.263319 8 1 0 -1.968896 -0.938711 2.497766 9 1 0 -3.261986 -2.126319 2.607802 10 1 0 -1.066991 -3.162550 2.182437 11 1 0 -2.222275 -3.557413 0.926097 12 1 0 -0.196637 -1.247546 0.618388 13 6 0 0.318971 -1.720141 -1.911179 14 1 0 1.077849 -2.334272 -2.409486 15 1 0 -0.298275 -1.300668 -2.712381 16 1 0 0.816260 -0.891008 -1.404113 17 6 0 -1.227304 -3.703251 -1.627558 18 1 0 -1.928576 -3.347351 -2.393474 19 1 0 -0.509075 -4.337875 -2.155481 20 1 0 -1.783344 -4.326251 -0.927792 21 6 0 -4.351247 -1.689317 0.092580 22 1 0 -5.100004 -2.086709 0.788333 23 1 0 -4.882108 -1.098604 -0.655229 24 1 0 -3.908916 -2.554447 -0.417807 25 6 0 -3.590250 1.295147 -0.455747 26 1 0 -4.077978 0.712334 -1.241917 27 1 0 -4.367828 1.944509 -0.032107 28 6 0 -2.497583 2.178319 -1.099801 29 1 0 -1.666193 1.539374 -1.412665 30 1 0 -2.912223 2.618359 -2.014368 31 6 0 -0.864376 3.318038 0.464258 32 1 0 -0.653921 4.201552 1.067469 33 6 0 -2.022752 3.304228 -0.214182 34 6 0 -2.960274 4.478889 -0.128925 35 1 0 -3.959349 4.178635 0.208807 36 1 0 -2.591046 5.243274 0.558974 37 1 0 -3.089427 4.941960 -1.113576 38 6 0 0.206597 2.269528 0.520897 39 1 0 0.270189 1.890212 1.550345 40 1 0 -0.040680 1.410608 -0.109226 41 6 0 1.584551 2.826268 0.105733 42 1 0 1.570869 3.045764 -0.965300 43 1 0 1.742986 3.782391 0.619850 44 6 0 2.732800 1.908555 0.440077 45 6 0 3.341169 1.203150 -0.533741 46 1 0 2.980932 1.308488 -1.554354 47 6 0 3.151394 1.905862 1.882384 48 1 0 3.699620 2.826932 2.111346 49 1 0 2.277439 1.896862 2.539465 50 1 0 3.787187 1.063548 2.159218 51 6 0 4.546235 0.371142 -0.367307 52 1 0 5.314497 0.589537 -1.107547 53 1 0 4.979270 0.386252 0.628828 54 17 0 4.234522 -1.444567 -0.709156 55 7 0 2.082667 -3.396287 0.598430 56 1 0 2.315167 -4.273749 0.135843 57 1 0 2.750788 -2.661065 0.289422 58 1 0 2.153936 -3.521410 1.607230 59 1 0 1.097178 -3.099584 0.339888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309519 0.1692117 0.1124192 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2037.5141061243 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000024 -0.000033 0.000060 Rot= 1.000000 -0.000001 0.000011 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) = -1298.97743154 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 0.13525125D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235489 -0.000522235 -0.000010755 2 6 -0.000137120 0.000897101 -0.000047585 3 6 -0.000212569 -0.000967133 -0.000061695 4 6 -0.000047476 0.000017506 0.000033929 5 6 -0.000173670 0.000114821 0.000034133 6 6 -0.000306698 -0.001584650 -0.000893488 7 1 0.000062179 -0.000022759 -0.000019220 8 1 -0.000003202 0.000005734 0.000022792 9 1 0.000008213 0.000023086 -0.000010476 10 1 -0.000012034 0.000029134 -0.000023162 11 1 -0.000000144 0.000015889 -0.000008145 12 1 0.000523085 0.001319771 0.000354008 13 6 -0.000077682 -0.000263119 0.000200205 14 1 0.000143421 -0.000114364 -0.000126623 15 1 -0.000176102 0.000156932 -0.000199424 16 1 0.000117480 0.000105447 0.000067450 17 6 -0.001379115 0.000747166 -0.000578981 18 1 0.000943761 -0.000189073 0.001241517 19 1 0.000781891 -0.000457793 -0.000212886 20 1 0.000014910 0.000021693 0.000021972 21 6 -0.000154459 -0.000138716 -0.000802343 22 1 0.000415913 0.000182892 -0.000261902 23 1 0.000387790 -0.000580500 0.000469419 24 1 -0.000478441 0.000842494 0.000498664 25 6 -0.000450262 0.000197679 0.000078739 26 1 0.000140432 0.000168211 0.000165587 27 1 0.000219501 -0.000263229 -0.000132180 28 6 -0.000249904 0.000011416 -0.000036923 29 1 -0.000011792 0.000015899 0.000012200 30 1 0.000017596 -0.000027006 -0.000005178 31 6 -0.000029135 -0.000042077 0.000049511 32 1 -0.000005436 0.000063336 0.000014373 33 6 -0.000162879 0.000360915 0.000162489 34 6 -0.000147766 0.000449606 0.000838976 35 1 0.000892106 0.000089283 -0.000241935 36 1 -0.000376325 -0.000460561 -0.000405537 37 1 -0.000034718 -0.000089066 -0.000086811 38 6 -0.000007445 -0.000135830 -0.000054577 39 1 0.000004375 0.000013934 0.000008469 40 1 0.000014217 -0.000054330 -0.000012001 41 6 -0.000022098 -0.000053531 0.000011674 42 1 0.000000631 0.000002283 -0.000006402 43 1 -0.000003791 0.000030285 0.000004175 44 6 -0.000085609 -0.000024684 0.000022874 45 6 -0.000003942 -0.000102064 -0.000102525 46 1 0.000003168 -0.000002796 -0.000006140 47 6 0.000138262 -0.000152731 0.000089502 48 1 -0.000214353 -0.000167661 -0.000031899 49 1 0.000051888 -0.000038475 -0.000062000 50 1 -0.000070090 0.000188082 0.000042474 51 6 0.000007323 -0.000050674 0.000023882 52 1 -0.000014548 0.000003478 0.000008784 53 1 -0.000014903 -0.000021521 -0.000056825 54 17 0.000428256 0.000048491 -0.000148499 55 7 -0.000162987 0.000705192 0.000346381 56 1 0.000103920 -0.000220866 -0.000045504 57 1 -0.000111958 -0.000151873 0.000044335 58 1 -0.000026323 0.000024934 -0.000268146 59 1 0.000180150 0.000046625 0.000091255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584650 RMS 0.000347444 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 = 0.16915 NET REACTION COORDINATE UP TO THIS POINT = 19.53484 # 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 -0.541777 -2.537269 -0.982826 2 6 0 -3.038077 0.400489 0.609387 3 6 0 -3.318862 -0.892001 0.837364 4 6 0 -2.566739 -1.643271 1.908798 5 6 0 -1.632452 -2.736854 1.339694 6 6 0 -0.704284 -2.164447 0.306624 7 1 0 -2.307249 0.874377 1.263982 8 1 0 -1.970401 -0.937323 2.496510 9 1 0 -3.263487 -2.124784 2.605580 10 1 0 -1.067789 -3.160947 2.181821 11 1 0 -2.223828 -3.556809 0.926518 12 1 0 -0.203445 -1.239921 0.611634 13 6 0 0.318022 -1.725871 -1.913804 14 1 0 1.080047 -2.340171 -2.408805 15 1 0 -0.299865 -1.311719 -2.718679 16 1 0 0.812220 -0.892360 -1.409590 17 6 0 -1.223224 -3.711660 -1.625071 18 1 0 -1.921045 -3.357371 -2.388345 19 1 0 -0.498947 -4.348146 -2.147674 20 1 0 -1.778129 -4.333175 -0.922957 21 6 0 -4.350257 -1.686970 0.089322 22 1 0 -5.095513 -2.087134 0.785023 23 1 0 -4.882223 -1.098512 -0.656472 24 1 0 -3.907505 -2.548241 -0.421761 25 6 0 -3.594021 1.299056 -0.453093 26 1 0 -4.082510 0.718174 -1.239418 27 1 0 -4.370673 1.946867 -0.027977 28 6 0 -2.501743 2.181947 -1.097825 29 1 0 -1.671842 1.542043 -1.412964 30 1 0 -2.917636 2.623178 -2.011227 31 6 0 -0.863795 3.318104 0.465234 32 1 0 -0.650581 4.201595 1.068185 33 6 0 -2.022841 3.307280 -0.212189 34 6 0 -2.958392 4.482650 -0.125840 35 1 0 -3.954433 4.179896 0.211471 36 1 0 -2.591793 5.246383 0.561691 37 1 0 -3.088393 4.944126 -1.111437 38 6 0 0.205608 2.267594 0.519861 39 1 0 0.268896 1.885924 1.548486 40 1 0 -0.042570 1.410256 -0.112247 41 6 0 1.583784 2.824443 0.105875 42 1 0 1.570450 3.045303 -0.964845 43 1 0 1.742088 3.779880 0.621265 44 6 0 2.731838 1.906401 0.439615 45 6 0 3.340885 1.202081 -0.534527 46 1 0 2.981352 1.308059 -1.555318 47 6 0 3.148980 1.901874 1.882512 48 1 0 3.698428 2.820832 2.113305 49 1 0 2.274081 1.894841 2.537640 50 1 0 3.781632 1.058314 2.160656 51 6 0 4.546605 0.371136 -0.367640 52 1 0 5.315198 0.591126 -1.107075 53 1 0 4.978878 0.386366 0.628742 54 17 0 4.237568 -1.444417 -0.710429 55 7 0 2.084647 -3.388154 0.602266 56 1 0 2.315687 -4.269330 0.144501 57 1 0 2.753916 -2.656142 0.289192 58 1 0 2.156770 -3.507988 1.611764 59 1 0 1.099640 -3.091047 0.344098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309331 0.1691232 0.1123644 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2037.3732695984 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000037 0.000041 0.000119 Rot= 1.000000 0.000022 0.000011 -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) = -1298.97747088 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13502695D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129188 0.000054623 0.000179492 2 6 -0.000222261 -0.000225847 -0.000100978 3 6 0.000048924 0.000713569 0.000042746 4 6 -0.000046316 0.000093205 -0.000154827 5 6 0.000020280 -0.000004456 -0.000093002 6 6 0.000195596 0.000918259 0.000197745 7 1 0.000203274 0.000223312 0.000217885 8 1 0.000025238 -0.000020044 -0.000016828 9 1 0.000009717 -0.000028676 0.000023553 10 1 0.000020435 -0.000043780 0.000028675 11 1 0.000033721 -0.000031223 0.000001538 12 1 -0.000355445 -0.000956646 -0.000248128 13 6 0.000040492 -0.000133202 -0.000438471 14 1 -0.000160321 0.000205764 0.000062686 15 1 0.000197072 -0.000081253 0.000285275 16 1 -0.000102931 -0.000242878 -0.000077594 17 6 0.001588974 -0.001144932 0.000996974 18 1 -0.000791790 0.000232398 -0.001044485 19 1 -0.000623033 0.000458514 0.000172701 20 1 -0.000042773 0.000040856 -0.000085246 21 6 0.000242272 -0.000083911 0.000085070 22 1 -0.000353984 -0.000145409 0.000217080 23 1 -0.000240888 0.000385447 -0.000304023 24 1 0.000187262 -0.000556872 -0.000257865 25 6 0.000074884 0.000009422 0.000111780 26 1 -0.000021573 -0.000118863 -0.000062784 27 1 -0.000170395 0.000208462 0.000115201 28 6 0.000030253 0.000305500 0.000107990 29 1 -0.000031064 0.000069339 0.000030049 30 1 0.000034745 0.000012118 -0.000007926 31 6 -0.000018530 0.000073663 0.000053733 32 1 -0.000051869 -0.000153250 -0.000090104 33 6 0.000088691 -0.000150455 0.000067810 34 6 0.000289735 -0.000005658 -0.000371072 35 1 -0.000553449 -0.000071888 0.000121828 36 1 0.000191231 0.000204699 0.000138578 37 1 -0.000050516 0.000000208 0.000164957 38 6 -0.000101802 -0.000037164 -0.000050300 39 1 -0.000008526 0.000025642 -0.000003681 40 1 0.000007780 0.000016217 0.000017764 41 6 0.000004432 -0.000095703 0.000001983 42 1 0.000011526 0.000008358 -0.000027849 43 1 0.000006611 0.000043496 0.000005869 44 6 -0.000038570 -0.000069241 0.000080755 45 6 0.000006337 -0.000074876 -0.000056408 46 1 0.000002795 0.000006443 -0.000002669 47 6 -0.000179746 -0.000240630 -0.000186214 48 1 0.000055035 0.000265754 0.000000201 49 1 -0.000179819 -0.000056958 0.000129375 50 1 0.000162603 -0.000119776 0.000024735 51 6 0.000048524 -0.000016477 -0.000025413 52 1 -0.000009664 -0.000007046 0.000005581 53 1 -0.000001250 -0.000001412 0.000002691 54 17 0.000439365 0.000006718 -0.000202278 55 7 0.000122332 -0.000038997 0.000555386 56 1 -0.000126564 0.000322606 0.000157716 57 1 0.000035042 0.000059764 -0.000054500 58 1 -0.000014264 0.000033860 -0.000343036 59 1 -0.000057023 -0.000040691 -0.000099720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588974 RMS 0.000278968 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 = 0.16897 NET REACTION COORDINATE UP TO THIS POINT = 19.70381 # 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 -0.541196 -2.539826 -0.983040 2 6 0 -3.041018 0.404357 0.611799 3 6 0 -3.320085 -0.889275 0.836727 4 6 0 -2.567926 -1.641816 1.907428 5 6 0 -1.633870 -2.735719 1.338221 6 6 0 -0.706686 -2.163018 0.304683 7 1 0 -2.313904 0.880910 1.270979 8 1 0 -1.970766 -0.936542 2.495137 9 1 0 -3.264586 -2.123267 2.604428 10 1 0 -1.068521 -3.159255 2.180347 11 1 0 -2.224769 -3.556405 0.925870 12 1 0 -0.207415 -1.239987 0.608039 13 6 0 0.317511 -1.730177 -1.916697 14 1 0 1.079829 -2.343398 -2.410522 15 1 0 -0.300489 -1.318525 -2.721092 16 1 0 0.810507 -0.896348 -1.414238 17 6 0 -1.217740 -3.719413 -1.621031 18 1 0 -1.917377 -3.373315 -2.392399 19 1 0 -0.492964 -4.354883 -2.140428 20 1 0 -1.772894 -4.339790 -0.918240 21 6 0 -4.348014 -1.687633 0.084444 22 1 0 -5.092658 -2.095380 0.777693 23 1 0 -4.883255 -1.095651 -0.658118 24 1 0 -3.900929 -2.544977 -0.432809 25 6 0 -3.596366 1.303246 -0.450459 26 1 0 -4.087324 0.722614 -1.235634 27 1 0 -4.371055 1.953781 -0.023515 28 6 0 -2.503574 2.185230 -1.096719 29 1 0 -1.674595 1.545310 -1.413174 30 1 0 -2.920392 2.627686 -2.009103 31 6 0 -0.863986 3.317904 0.465836 32 1 0 -0.650223 4.199719 1.069808 33 6 0 -2.023398 3.308610 -0.210785 34 6 0 -2.958026 4.484489 -0.122679 35 1 0 -3.954154 4.184598 0.222603 36 1 0 -2.585499 5.251000 0.560743 37 1 0 -3.093919 4.943400 -1.108401 38 6 0 0.204420 2.266455 0.518950 39 1 0 0.267317 1.883612 1.547140 40 1 0 -0.044782 1.410072 -0.114011 41 6 0 1.583255 2.822322 0.105562 42 1 0 1.570491 3.043365 -0.965141 43 1 0 1.741869 3.777674 0.621002 44 6 0 2.731148 1.903960 0.439431 45 6 0 3.341325 1.201122 -0.535152 46 1 0 2.982441 1.308352 -1.556067 47 6 0 3.145602 1.897899 1.882896 48 1 0 3.677498 2.824953 2.120925 49 1 0 2.269503 1.871699 2.535318 50 1 0 3.791737 1.064527 2.158041 51 6 0 4.547882 0.371146 -0.368955 52 1 0 5.316112 0.592537 -1.108559 53 1 0 4.980407 0.386470 0.627377 54 17 0 4.240864 -1.444759 -0.712660 55 7 0 2.085956 -3.382814 0.607566 56 1 0 2.316756 -4.265104 0.153294 57 1 0 2.755313 -2.651688 0.290939 58 1 0 2.157375 -3.498604 1.616759 59 1 0 1.101269 -3.087333 0.346075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309361 0.1690196 0.1123158 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2037.1065773295 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000086 -0.000020 0.000096 Rot= 1.000000 0.000000 0.000014 -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) = -1298.97750567 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13460179D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014672 -0.000342342 -0.000315472 2 6 0.000041225 -0.000014588 0.000394467 3 6 -0.000033229 -0.000028921 -0.000169738 4 6 -0.000061749 0.000112878 0.000030287 5 6 -0.000071970 0.000078380 -0.000011068 6 6 -0.000175067 -0.000466370 -0.000123238 7 1 -0.000305576 -0.000382450 -0.000381212 8 1 -0.000003891 -0.000000980 0.000014939 9 1 0.000010849 -0.000006845 -0.000002507 10 1 -0.000015831 0.000014722 -0.000011611 11 1 -0.000010439 0.000024306 -0.000006053 12 1 0.000240288 0.000464786 0.000138291 13 6 -0.000174338 -0.000465150 0.000212279 14 1 0.000182968 -0.000237845 -0.000135622 15 1 -0.000272702 0.000226804 -0.000270875 16 1 0.000225293 0.000408002 0.000204736 17 6 -0.000948217 0.000092389 -0.000763434 18 1 0.000821033 -0.000190503 0.001051376 19 1 0.000373556 -0.000243889 -0.000106852 20 1 -0.000015421 0.000042912 0.000007981 21 6 0.000217444 0.000311444 -0.000441306 22 1 0.000147865 0.000095450 -0.000020425 23 1 0.000131738 -0.000248234 0.000167557 24 1 -0.000142802 0.000341644 0.000248957 25 6 -0.000313163 0.000424512 0.000202604 26 1 0.000034010 0.000028027 -0.000009403 27 1 0.000162292 -0.000213845 -0.000176500 28 6 -0.000319535 -0.000021653 0.000062417 29 1 0.000063181 -0.000108848 -0.000034228 30 1 0.000023173 -0.000045840 -0.000016030 31 6 -0.000038143 -0.000205139 -0.000073047 32 1 0.000058350 0.000233312 0.000127226 33 6 0.000013580 0.000135874 0.000140524 34 6 -0.000289121 0.000507346 0.000718550 35 1 0.000528705 0.000123334 -0.000212624 36 1 -0.000191806 -0.000404135 -0.000379931 37 1 -0.000034148 0.000025178 0.000014500 38 6 -0.000050382 -0.000100110 -0.000052428 39 1 -0.000012987 0.000024925 0.000000164 40 1 0.000014494 -0.000001540 0.000008362 41 6 -0.000048975 -0.000110559 -0.000021756 42 1 0.000001198 0.000003991 -0.000020117 43 1 0.000009458 0.000037876 0.000010621 44 6 -0.000035168 -0.000030001 0.000024865 45 6 0.000056548 -0.000050227 -0.000026901 46 1 -0.000002606 -0.000000570 0.000017711 47 6 -0.000309477 -0.000083162 -0.000393338 48 1 0.000181713 0.000398311 -0.000019674 49 1 -0.000423513 -0.000055993 0.000329899 50 1 0.000414359 -0.000447030 0.000081360 51 6 0.000102726 -0.000009271 -0.000063279 52 1 -0.000078410 -0.000043120 0.000070338 53 1 -0.000011666 -0.000030220 -0.000047715 54 17 0.000386082 0.000064017 -0.000149609 55 7 -0.000058131 0.000763967 -0.000329237 56 1 0.000086871 -0.000187834 -0.000044150 57 1 -0.000087921 -0.000176534 0.000113694 58 1 -0.000006573 0.000009049 0.000323521 59 1 -0.000000715 -0.000039690 0.000112155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051376 RMS 0.000248912 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 = 0.17481 NET REACTION COORDINATE UP TO THIS POINT = 19.87862 # 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 -0.540381 -2.543865 -0.983606 2 6 0 -3.042106 0.404715 0.611189 3 6 0 -3.320553 -0.887824 0.835884 4 6 0 -2.568631 -1.640251 1.906793 5 6 0 -1.635016 -2.734560 1.337700 6 6 0 -0.708028 -2.163171 0.303121 7 1 0 -2.312857 0.877833 1.267037 8 1 0 -1.971787 -0.934952 2.494762 9 1 0 -3.265591 -2.121657 2.603541 10 1 0 -1.069871 -3.158156 2.179773 11 1 0 -2.226792 -3.554759 0.925713 12 1 0 -0.211044 -1.237066 0.603996 13 6 0 0.316922 -1.734328 -1.918456 14 1 0 1.082134 -2.348596 -2.409033 15 1 0 -0.302281 -1.327478 -2.726412 16 1 0 0.806579 -0.894736 -1.418657 17 6 0 -1.214041 -3.726712 -1.619519 18 1 0 -1.911228 -3.381161 -2.387352 19 1 0 -0.485834 -4.362651 -2.135687 20 1 0 -1.768380 -4.345945 -0.915056 21 6 0 -4.347143 -1.684462 0.082356 22 1 0 -5.090118 -2.095335 0.775095 23 1 0 -4.884003 -1.092995 -0.658574 24 1 0 -3.898877 -2.539169 -0.436119 25 6 0 -3.598659 1.305219 -0.449425 26 1 0 -4.088968 0.725623 -1.235470 27 1 0 -4.373529 1.953914 -0.022969 28 6 0 -2.506191 2.186989 -1.094895 29 1 0 -1.677856 1.545823 -1.411547 30 1 0 -2.922094 2.629902 -2.007440 31 6 0 -0.863877 3.318160 0.466180 32 1 0 -0.647303 4.200926 1.069301 33 6 0 -2.024136 3.310247 -0.209107 34 6 0 -2.957426 4.487765 -0.119252 35 1 0 -3.952209 4.188190 0.225496 36 1 0 -2.583787 5.251759 0.563926 37 1 0 -3.094833 4.948636 -1.103557 38 6 0 0.203239 2.265366 0.518965 39 1 0 0.265712 1.883426 1.547444 40 1 0 -0.047191 1.408914 -0.113357 41 6 0 1.582509 2.819630 0.104864 42 1 0 1.569890 3.039083 -0.966243 43 1 0 1.741627 3.775878 0.618661 44 6 0 2.730793 1.901772 0.439551 45 6 0 3.342472 1.200346 -0.535211 46 1 0 2.983680 1.308307 -1.556056 47 6 0 3.142875 1.894979 1.883332 48 1 0 3.645275 2.837306 2.130390 49 1 0 2.265792 1.835760 2.534206 50 1 0 3.814856 1.079094 2.152334 51 6 0 4.549683 0.370949 -0.370413 52 1 0 5.316310 0.592569 -1.111233 53 1 0 4.984032 0.386252 0.624933 54 17 0 4.243693 -1.444850 -0.713640 55 7 0 2.085337 -3.375497 0.609631 56 1 0 2.316881 -4.260706 0.159276 57 1 0 2.754862 -2.645958 0.291165 58 1 0 2.158140 -3.486674 1.620446 59 1 0 1.099820 -3.081871 0.348535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309615 0.1689388 0.1122784 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2037.0338275185 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000049 0.000041 0.000059 Rot= 1.000000 0.000013 0.000009 -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) = -1298.97753293 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13165380D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021151 -0.000068144 0.000329535 2 6 -0.000316177 0.000722688 -0.000446870 3 6 -0.000144351 -0.000645855 -0.000009386 4 6 -0.000036328 -0.000008161 -0.000109189 5 6 -0.000098479 0.000096620 -0.000062542 6 6 0.000002725 -0.000111831 -0.000297575 7 1 0.000454537 0.000469009 0.000505214 8 1 0.000019338 -0.000004751 -0.000006427 9 1 0.000012072 0.000015355 -0.000004664 10 1 0.000036898 -0.000034845 0.000028966 11 1 0.000003013 -0.000037565 0.000000503 12 1 -0.000008326 -0.000030088 -0.000028915 13 6 0.000148265 0.000142988 -0.000419489 14 1 -0.000231137 0.000355292 0.000124510 15 1 0.000306923 -0.000172061 0.000384653 16 1 -0.000209564 -0.000572337 -0.000238869 17 6 0.001252041 -0.000585922 0.001182566 18 1 -0.000820006 0.000230096 -0.001063254 19 1 -0.000263084 0.000177625 0.000003845 20 1 -0.000016416 0.000016018 -0.000017292 21 6 -0.000174574 -0.000063781 -0.000023327 22 1 -0.000073699 -0.000012093 0.000042075 23 1 0.000016375 0.000065777 -0.000030977 24 1 0.000083609 -0.000218482 -0.000101829 25 6 0.000114676 -0.000132584 0.000006218 26 1 -0.000040629 -0.000111268 -0.000097861 27 1 -0.000264624 0.000227888 0.000229501 28 6 0.000080071 0.000167292 -0.000008436 29 1 -0.000007768 0.000078031 0.000003221 30 1 -0.000018820 -0.000012411 -0.000012071 31 6 0.000042624 0.000259234 0.000097984 32 1 -0.000110346 -0.000235833 -0.000143521 33 6 -0.000058405 0.000217430 0.000033091 34 6 0.000222788 -0.000267870 -0.000075629 35 1 -0.000331955 -0.000111285 0.000190521 36 1 0.000131771 0.000278954 0.000275245 37 1 0.000105098 -0.000001535 -0.000220052 38 6 -0.000040825 -0.000028118 -0.000000740 39 1 0.000015586 -0.000007656 0.000012841 40 1 -0.000008144 -0.000012385 -0.000012859 41 6 -0.000044342 -0.000110644 -0.000044039 42 1 -0.000016854 -0.000000940 0.000022967 43 1 -0.000012113 -0.000027882 -0.000008773 44 6 -0.000014388 -0.000034561 -0.000038806 45 6 0.000035813 -0.000016022 0.000024611 46 1 -0.000002354 -0.000002172 -0.000010224 47 6 -0.000115295 0.000061610 0.000204509 48 1 -0.000125315 -0.000301512 -0.000099514 49 1 0.000154326 -0.000001131 -0.000020990 50 1 -0.000028970 0.000071708 -0.000004437 51 6 0.000025166 -0.000053240 -0.000112211 52 1 0.000048089 0.000043153 -0.000024762 53 1 0.000008973 0.000008888 0.000042883 54 17 0.000339148 0.000022894 -0.000146404 55 7 0.000162683 -0.000266164 0.000779208 56 1 -0.000131201 0.000555635 0.000282574 57 1 0.000017419 0.000043563 -0.000184974 58 1 -0.000142687 0.000009310 -0.000650642 59 1 0.000088300 -0.000035927 -0.000029692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252041 RMS 0.000257014 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 = 0.17361 NET REACTION COORDINATE UP TO THIS POINT = 20.05222 # 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 -0.540219 -2.547377 -0.984254 2 6 0 -3.046144 0.409622 0.613768 3 6 0 -3.320815 -0.886858 0.833389 4 6 0 -2.569473 -1.639188 1.904610 5 6 0 -1.636324 -2.733799 1.336409 6 6 0 -0.709788 -2.163393 0.300832 7 1 0 -2.320608 0.885800 1.274951 8 1 0 -1.972190 -0.933968 2.492274 9 1 0 -3.266817 -2.119642 2.601504 10 1 0 -1.070417 -3.156593 2.178609 11 1 0 -2.227920 -3.554882 0.925712 12 1 0 -0.215764 -1.234262 0.599077 13 6 0 0.316019 -1.738092 -1.920218 14 1 0 1.080957 -2.349578 -2.411485 15 1 0 -0.302491 -1.330877 -2.725912 16 1 0 0.805935 -0.901443 -1.420345 17 6 0 -1.209821 -3.733885 -1.616372 18 1 0 -1.907727 -3.395144 -2.391996 19 1 0 -0.480405 -4.370437 -2.129135 20 1 0 -1.764938 -4.351363 -0.910826 21 6 0 -4.345801 -1.684435 0.078344 22 1 0 -5.086964 -2.098818 0.770600 23 1 0 -4.883992 -1.092792 -0.660929 24 1 0 -3.894820 -2.536468 -0.442749 25 6 0 -3.602187 1.309696 -0.446947 26 1 0 -4.094472 0.729945 -1.232110 27 1 0 -4.375690 1.960608 -0.018702 28 6 0 -2.508491 2.190133 -1.093867 29 1 0 -1.681054 1.548178 -1.411206 30 1 0 -2.924879 2.633274 -2.006076 31 6 0 -0.863938 3.318594 0.466716 32 1 0 -0.647066 4.200053 1.070411 33 6 0 -2.024491 3.312596 -0.207989 34 6 0 -2.956486 4.490466 -0.116495 35 1 0 -3.950152 4.192562 0.235728 36 1 0 -2.578347 5.257497 0.562401 37 1 0 -3.097639 4.947154 -1.102833 38 6 0 0.201626 2.264024 0.519077 39 1 0 0.263896 1.882287 1.547645 40 1 0 -0.050420 1.407767 -0.113030 41 6 0 1.581304 2.816643 0.104473 42 1 0 1.568510 3.035395 -0.966736 43 1 0 1.740753 3.773239 0.617442 44 6 0 2.729917 1.899238 0.439515 45 6 0 3.343243 1.199771 -0.535746 46 1 0 2.984617 1.308793 -1.556544 47 6 0 3.140677 1.891298 1.883573 48 1 0 3.623947 2.842361 2.135993 49 1 0 2.264754 1.810123 2.534426 50 1 0 3.829713 1.087412 2.147555 51 6 0 4.551482 0.371339 -0.372620 52 1 0 5.316988 0.594520 -1.114272 53 1 0 4.987146 0.386853 0.622124 54 17 0 4.246964 -1.444452 -0.715471 55 7 0 2.088032 -3.372325 0.616027 56 1 0 2.319695 -4.257473 0.168370 57 1 0 2.757979 -2.643928 0.294739 58 1 0 2.157706 -3.480712 1.625917 59 1 0 1.103481 -3.079586 0.351201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309199 0.1688110 0.1122074 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2036.6385994254 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000057 -0.000019 0.000117 Rot= 1.000000 0.000010 0.000007 -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) = -1298.97755770 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 0.13087499D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113341 -0.000218208 -0.000132959 2 6 0.000010186 -0.001099101 0.000475910 3 6 0.000194733 0.001693843 0.000061831 4 6 -0.000013443 0.000122627 -0.000029440 5 6 0.000058026 -0.000090050 -0.000041701 6 6 0.000077144 0.000306856 0.000152018 7 1 -0.000353498 -0.000354209 -0.000364587 8 1 -0.000018422 0.000008025 -0.000007341 9 1 -0.000023069 -0.000042796 0.000036739 10 1 -0.000035746 0.000010529 -0.000020561 11 1 0.000012945 0.000021411 0.000001348 12 1 -0.000113453 -0.000361264 -0.000071341 13 6 -0.000106773 -0.000618493 0.000209898 14 1 0.000267189 -0.000405796 -0.000227946 15 1 -0.000447412 0.000300239 -0.000479543 16 1 0.000302405 0.000657005 0.000350786 17 6 -0.000598984 -0.000164584 -0.000689251 18 1 0.000648143 -0.000198620 0.000846771 19 1 0.000099574 -0.000029495 0.000053462 20 1 0.000014965 0.000060422 -0.000079886 21 6 0.000448088 -0.000089804 -0.000211557 22 1 -0.000145221 -0.000055850 0.000104297 23 1 -0.000150746 0.000202260 -0.000177659 24 1 -0.000042088 -0.000135889 -0.000005446 25 6 -0.000255969 0.000337297 0.000128756 26 1 0.000062158 0.000084988 0.000061162 27 1 0.000140622 -0.000143103 -0.000161608 28 6 -0.000134409 0.000054383 0.000122199 29 1 -0.000048717 0.000025913 0.000029918 30 1 -0.000010086 0.000016163 0.000003954 31 6 -0.000048020 -0.000167742 -0.000064602 32 1 0.000072168 0.000117973 0.000088243 33 6 -0.000030578 -0.000079712 0.000071357 34 6 -0.000036853 0.000278111 0.000087397 35 1 0.000169667 0.000076239 -0.000128047 36 1 -0.000083665 -0.000180440 -0.000156022 37 1 -0.000062060 -0.000015039 0.000216300 38 6 -0.000088942 -0.000019275 -0.000003577 39 1 0.000000753 -0.000001173 -0.000000546 40 1 0.000003093 0.000045056 0.000022727 41 6 -0.000056694 -0.000111947 -0.000010750 42 1 0.000002371 -0.000003688 -0.000004983 43 1 0.000007316 -0.000006476 -0.000007948 44 6 -0.000003982 -0.000107057 -0.000068955 45 6 0.000013245 0.000006330 0.000018140 46 1 -0.000009495 0.000000714 -0.000012074 47 6 0.000101570 -0.000085820 0.000350778 48 1 -0.000171301 -0.000443523 -0.000034435 49 1 0.000330183 0.000059852 -0.000229545 50 1 -0.000314884 0.000337695 -0.000035196 51 6 0.000043450 0.000043392 -0.000083370 52 1 -0.000002439 -0.000016322 0.000001926 53 1 0.000016916 0.000012180 0.000045525 54 17 0.000274027 -0.000037060 -0.000145131 55 7 -0.000199449 0.000908614 -0.000485486 56 1 0.000106842 -0.000423644 -0.000087036 57 1 -0.000062625 -0.000044950 0.000125757 58 1 0.000066891 -0.000018761 0.000522204 59 1 0.000011017 -0.000018228 0.000069127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693843 RMS 0.000267047 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 = 0.17218 NET REACTION COORDINATE UP TO THIS POINT = 20.22441 # 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 -0.538557 -2.551423 -0.984443 2 6 0 -3.047876 0.410604 0.614277 3 6 0 -3.322774 -0.882885 0.834450 4 6 0 -2.570767 -1.636959 1.904453 5 6 0 -1.638211 -2.732401 1.335188 6 6 0 -0.711763 -2.163055 0.299009 7 1 0 -2.323573 0.885958 1.275542 8 1 0 -1.973165 -0.932283 2.492415 9 1 0 -3.267915 -2.118033 2.601428 10 1 0 -1.072802 -3.155598 2.177310 11 1 0 -2.230782 -3.552811 0.924781 12 1 0 -0.219209 -1.234300 0.595208 13 6 0 0.316750 -1.744113 -1.923552 14 1 0 1.084334 -2.358405 -2.410525 15 1 0 -0.303988 -1.343575 -2.734008 16 1 0 0.802948 -0.899816 -1.427732 17 6 0 -1.204753 -3.741648 -1.613524 18 1 0 -1.900906 -3.405962 -2.387592 19 1 0 -0.472001 -4.377733 -2.122252 20 1 0 -1.759358 -4.358089 -0.906968 21 6 0 -4.343000 -1.683530 0.073614 22 1 0 -5.084493 -2.105255 0.762217 23 1 0 -4.883744 -1.088754 -0.662970 24 1 0 -3.888355 -2.531513 -0.451703 25 6 0 -3.604160 1.312416 -0.445348 26 1 0 -4.096123 0.734126 -1.231158 27 1 0 -4.377405 1.962558 -0.017312 28 6 0 -2.511156 2.193030 -1.091932 29 1 0 -1.684569 1.551511 -1.411092 30 1 0 -2.928640 2.637848 -2.002890 31 6 0 -0.864340 3.318261 0.468047 32 1 0 -0.645538 4.199278 1.072177 33 6 0 -2.025393 3.313927 -0.205698 34 6 0 -2.955703 4.493185 -0.113233 35 1 0 -3.949394 4.196624 0.238665 36 1 0 -2.576448 5.258436 0.566055 37 1 0 -3.097445 4.951769 -1.098052 38 6 0 0.200076 2.262600 0.519348 39 1 0 0.262274 1.880416 1.547728 40 1 0 -0.053504 1.406929 -0.112902 41 6 0 1.580245 2.813730 0.103913 42 1 0 1.567237 3.031568 -0.967581 43 1 0 1.740436 3.770801 0.615994 44 6 0 2.729135 1.896543 0.439013 45 6 0 3.343943 1.198923 -0.536685 46 1 0 2.985912 1.308869 -1.557633 47 6 0 3.138680 1.886579 1.883500 48 1 0 3.615367 2.838945 2.139854 49 1 0 2.263377 1.797233 2.533270 50 1 0 3.832140 1.086729 2.145413 51 6 0 4.552881 0.371404 -0.373969 52 1 0 5.317983 0.595471 -1.115607 53 1 0 4.988750 0.387016 0.620717 54 17 0 4.249817 -1.444466 -0.716965 55 7 0 2.087112 -3.362611 0.619109 56 1 0 2.321065 -4.252116 0.178225 57 1 0 2.756846 -2.635588 0.295218 58 1 0 2.157520 -3.464156 1.630946 59 1 0 1.102017 -3.073321 0.352906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309758 0.1687249 0.1121793 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2036.5737782263 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000027 -0.000005 0.000044 Rot= 1.000000 0.000011 0.000018 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97758335 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12872027D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049518 -0.000021567 0.000035658 2 6 -0.000070846 0.001672203 -0.000164112 3 6 -0.000303774 -0.002214459 -0.000315107 4 6 -0.000086870 0.000017059 -0.000014691 5 6 -0.000234299 0.000190975 -0.000032686 6 6 -0.000115694 -0.000490847 -0.000274183 7 1 0.000144379 0.000094112 0.000089269 8 1 0.000032517 -0.000018293 0.000022600 9 1 0.000047778 0.000042188 -0.000049299 10 1 0.000049224 -0.000019949 0.000034618 11 1 -0.000013912 -0.000014907 -0.000002359 12 1 0.000243682 0.000577934 0.000166887 13 6 0.000014461 0.000303365 -0.000334064 14 1 -0.000272543 0.000401227 0.000171271 15 1 0.000465261 -0.000261610 0.000563467 16 1 -0.000249128 -0.000692269 -0.000348245 17 6 0.000747239 -0.000504275 0.000736406 18 1 -0.000542080 0.000195993 -0.000748781 19 1 -0.000100354 -0.000026773 -0.000068879 20 1 0.000008606 -0.000022218 0.000065246 21 6 -0.000247245 0.000508131 -0.000060406 22 1 0.000230668 0.000166275 -0.000082945 23 1 0.000233173 -0.000355261 0.000216707 24 1 0.000024762 0.000241443 0.000117676 25 6 0.000062449 -0.000001246 0.000079777 26 1 -0.000083919 -0.000133216 -0.000119578 27 1 -0.000129883 0.000081537 0.000133933 28 6 -0.000161562 0.000195179 0.000012195 29 1 0.000125019 -0.000128379 -0.000074092 30 1 0.000027099 -0.000028161 0.000007711 31 6 0.000058465 0.000040747 0.000089362 32 1 -0.000009201 0.000000382 -0.000020995 33 6 -0.000043665 0.000187817 0.000035490 34 6 0.000035885 0.000012284 0.000158762 35 1 -0.000083971 -0.000047958 0.000029670 36 1 0.000048073 0.000105729 0.000123774 37 1 0.000035506 0.000011984 -0.000146067 38 6 -0.000029334 -0.000090004 -0.000024238 39 1 0.000028889 0.000000202 0.000009805 40 1 0.000013531 0.000011205 0.000008154 41 6 -0.000069816 -0.000056632 -0.000009911 42 1 -0.000003770 0.000002254 0.000063764 43 1 -0.000006339 -0.000057185 -0.000037815 44 6 -0.000027662 -0.000127382 -0.000044228 45 6 -0.000022714 0.000035994 0.000009274 46 1 -0.000005605 0.000000809 0.000013019 47 6 -0.000107205 -0.000233525 -0.000006760 48 1 0.000042723 0.000039767 0.000035165 49 1 0.000005421 0.000072023 -0.000064653 50 1 -0.000030946 -0.000001137 0.000022219 51 6 0.000035594 0.000001781 -0.000015196 52 1 0.000048046 0.000006361 -0.000045789 53 1 0.000010868 0.000023615 0.000021212 54 17 0.000271305 0.000002038 -0.000141583 55 7 0.000305644 -0.000430075 0.000638973 56 1 -0.000172572 0.000673243 0.000283976 57 1 0.000041641 0.000044205 -0.000203545 58 1 -0.000138643 0.000038167 -0.000502811 59 1 -0.000024838 -0.000020899 -0.000043024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214459 RMS 0.000297637 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 = 0.17267 NET REACTION COORDINATE UP TO THIS POINT = 20.39707 # 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 -0.539311 -2.554377 -0.985074 2 6 0 -3.050299 0.413824 0.615303 3 6 0 -3.321267 -0.884336 0.830235 4 6 0 -2.571354 -1.636470 1.902289 5 6 0 -1.638943 -2.731473 1.334389 6 6 0 -0.713754 -2.161882 0.296805 7 1 0 -2.325983 0.888034 1.277207 8 1 0 -1.974318 -0.931420 2.490420 9 1 0 -3.269756 -2.116267 2.598483 10 1 0 -1.072215 -3.154146 2.176184 11 1 0 -2.231438 -3.552431 0.924831 12 1 0 -0.225748 -1.227538 0.589660 13 6 0 0.314940 -1.747984 -1.925474 14 1 0 1.082299 -2.360597 -2.411856 15 1 0 -0.304294 -1.348734 -2.734559 16 1 0 0.801343 -0.906092 -1.431037 17 6 0 -1.199535 -3.751398 -1.609551 18 1 0 -1.896709 -3.424532 -2.391566 19 1 0 -0.464646 -4.389076 -2.113458 20 1 0 -1.752627 -4.365798 -0.899792 21 6 0 -4.341701 -1.680656 0.070435 22 1 0 -5.079540 -2.105227 0.759940 23 1 0 -4.883462 -1.088178 -0.664815 24 1 0 -3.885056 -2.525319 -0.456967 25 6 0 -3.607189 1.315852 -0.443176 26 1 0 -4.101969 0.738161 -1.228482 27 1 0 -4.379050 1.966933 -0.012349 28 6 0 -2.513828 2.195835 -1.090778 29 1 0 -1.688492 1.553044 -1.411994 30 1 0 -2.932063 2.642178 -2.000576 31 6 0 -0.864176 3.317851 0.469154 32 1 0 -0.643599 4.198439 1.073556 33 6 0 -2.025750 3.315521 -0.203883 34 6 0 -2.954276 4.496277 -0.109464 35 1 0 -3.950168 4.200451 0.235754 36 1 0 -2.576031 5.256401 0.575823 37 1 0 -3.090336 4.961340 -1.092039 38 6 0 0.199129 2.260956 0.519103 39 1 0 0.261405 1.877939 1.547187 40 1 0 -0.055412 1.406073 -0.113761 41 6 0 1.579442 2.811493 0.103523 42 1 0 1.566255 3.029568 -0.967850 43 1 0 1.740066 3.768397 0.615679 44 6 0 2.728370 1.894240 0.438266 45 6 0 3.344522 1.198515 -0.537908 46 1 0 2.987281 1.309563 -1.558993 47 6 0 3.135926 1.881766 1.883454 48 1 0 3.618422 2.830386 2.141450 49 1 0 2.258609 1.798550 2.530890 50 1 0 3.822770 1.077161 2.147182 51 6 0 4.554012 0.371763 -0.375164 52 1 0 5.318995 0.596631 -1.116558 53 1 0 4.989709 0.387705 0.619524 54 17 0 4.252119 -1.444062 -0.718332 55 7 0 2.088745 -3.355409 0.624254 56 1 0 2.320496 -4.246372 0.188644 57 1 0 2.759288 -2.630438 0.293668 58 1 0 2.157122 -3.449869 1.636546 59 1 0 1.103942 -3.066700 0.355033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309937 0.1686678 0.1121449 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2036.5034925620 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000031 0.000015 0.000127 Rot= 1.000000 0.000014 0.000010 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97760582 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 0.12911592D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137203 -0.000610766 -0.000402406 2 6 -0.000234414 -0.001616213 0.000008310 3 6 0.000271489 0.002673059 0.000305268 4 6 0.000042625 -0.000000535 -0.000126213 5 6 0.000157769 -0.000048226 -0.000005638 6 6 0.000024702 0.000316669 0.000137749 7 1 0.000078410 0.000143106 0.000161089 8 1 -0.000027704 0.000006778 -0.000033568 9 1 -0.000040108 -0.000070784 0.000074098 10 1 -0.000043456 0.000015518 -0.000043945 11 1 0.000042290 -0.000012124 -0.000007327 12 1 -0.000201097 -0.000545695 -0.000130045 13 6 -0.000152819 -0.000752859 0.000158443 14 1 0.000237219 -0.000302626 -0.000175418 15 1 -0.000445231 0.000323297 -0.000501724 16 1 0.000294169 0.000670687 0.000364628 17 6 -0.000546765 0.000166146 -0.000665519 18 1 0.000816210 -0.000254478 0.001130652 19 1 0.000119669 0.000161908 0.000115274 20 1 -0.000106057 0.000083904 -0.000114493 21 6 0.000267901 -0.000784011 -0.000176155 22 1 -0.000245950 -0.000092217 0.000068588 23 1 -0.000299363 0.000481529 -0.000280316 24 1 -0.000022882 -0.000446036 -0.000136627 25 6 -0.000350323 0.000245408 0.000089005 26 1 0.000137432 0.000114830 0.000146783 27 1 0.000126248 -0.000102416 -0.000136445 28 6 -0.000109432 0.000085992 0.000031608 29 1 -0.000041980 0.000060312 0.000034223 30 1 0.000006645 -0.000022342 -0.000030680 31 6 -0.000008160 0.000087266 0.000075720 32 1 -0.000056287 -0.000096569 -0.000055574 33 6 -0.000055396 0.000121699 0.000020994 34 6 0.000257566 -0.000024883 0.000035350 35 1 -0.000227206 -0.000135956 0.000125379 36 1 0.000042904 0.000223328 0.000199984 37 1 0.000066786 -0.000049042 -0.000201172 38 6 -0.000029139 -0.000039693 -0.000023261 39 1 0.000017184 -0.000000784 -0.000004149 40 1 -0.000009978 -0.000002195 -0.000011858 41 6 -0.000024108 -0.000075547 -0.000000527 42 1 0.000006826 0.000011626 0.000021968 43 1 -0.000001153 -0.000017952 -0.000009579 44 6 -0.000015608 -0.000136893 -0.000009736 45 6 -0.000009307 0.000039159 0.000022298 46 1 -0.000007751 0.000004001 0.000004332 47 6 -0.000297670 -0.000277237 -0.000143811 48 1 0.000136281 0.000245534 0.000002596 49 1 -0.000084941 0.000040933 0.000073989 50 1 0.000125383 -0.000152525 -0.000012770 51 6 -0.000050955 0.000061912 0.000020360 52 1 0.000087735 0.000002863 -0.000088556 53 1 0.000023011 0.000022584 0.000085749 54 17 0.000284789 -0.000065055 -0.000187638 55 7 -0.000149350 0.001382235 0.000097155 56 1 0.000187521 -0.000516701 -0.000061912 57 1 -0.000339308 -0.000442209 0.000338081 58 1 0.000088727 -0.000001628 -0.000284301 59 1 0.000149205 -0.000096086 0.000111688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673059 RMS 0.000347576 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 = 0.17223 NET REACTION COORDINATE UP TO THIS POINT = 20.56930 # 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 -0.537102 -2.559745 -0.985869 2 6 0 -3.052291 0.415599 0.616585 3 6 0 -3.323579 -0.879733 0.831881 4 6 0 -2.572194 -1.634999 1.901714 5 6 0 -1.639898 -2.730599 1.333198 6 6 0 -0.714882 -2.162998 0.294607 7 1 0 -2.332607 0.893401 1.283373 8 1 0 -1.974677 -0.930595 2.490062 9 1 0 -3.270102 -2.115790 2.598180 10 1 0 -1.073143 -3.152252 2.175272 11 1 0 -2.232379 -3.552263 0.924942 12 1 0 -0.228855 -1.228406 0.584843 13 6 0 0.314391 -1.752703 -1.927895 14 1 0 1.084681 -2.364717 -2.412362 15 1 0 -0.307618 -1.358550 -2.739651 16 1 0 0.797276 -0.904895 -1.435877 17 6 0 -1.195549 -3.757361 -1.607164 18 1 0 -1.890398 -3.432084 -2.385508 19 1 0 -0.457105 -4.393689 -2.107560 20 1 0 -1.749205 -4.371211 -0.897353 21 6 0 -4.339185 -1.682484 0.066019 22 1 0 -5.076786 -2.114350 0.752395 23 1 0 -4.885074 -1.084666 -0.665484 24 1 0 -3.878367 -2.523113 -0.466998 25 6 0 -3.609404 1.318943 -0.441115 26 1 0 -4.104510 0.742403 -1.226071 27 1 0 -4.380229 1.970137 -0.009801 28 6 0 -2.516508 2.198797 -1.089678 29 1 0 -1.692213 1.556117 -1.412998 30 1 0 -2.936213 2.646288 -1.998296 31 6 0 -0.864267 3.317487 0.470224 32 1 0 -0.643244 4.196580 1.075887 33 6 0 -2.026152 3.317171 -0.202257 34 6 0 -2.952437 4.499477 -0.106620 35 1 0 -3.950468 4.205025 0.236064 36 1 0 -2.574065 5.258044 0.581691 37 1 0 -3.083583 4.966373 -1.089488 38 6 0 0.198203 2.259576 0.517948 39 1 0 0.260570 1.873982 1.545089 40 1 0 -0.057501 1.406231 -0.116765 41 6 0 1.578809 2.809973 0.103179 42 1 0 1.566016 3.029518 -0.967863 43 1 0 1.739739 3.766053 0.616734 44 6 0 2.727115 1.891993 0.437433 45 6 0 3.344868 1.198200 -0.539146 46 1 0 2.989220 1.310639 -1.560685 47 6 0 3.132958 1.877216 1.883160 48 1 0 3.635223 2.816733 2.137600 49 1 0 2.252994 1.815465 2.529440 50 1 0 3.802218 1.058799 2.151262 51 6 0 4.554754 0.372252 -0.375321 52 1 0 5.321046 0.598243 -1.115403 53 1 0 4.988742 0.388237 0.620328 54 17 0 4.254364 -1.443802 -0.719759 55 7 0 2.089330 -3.348349 0.627957 56 1 0 2.325579 -4.242685 0.198258 57 1 0 2.759864 -2.625452 0.298965 58 1 0 2.156493 -3.439386 1.639657 59 1 0 1.104746 -3.062851 0.356235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309761 0.1686021 0.1121094 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2036.3094046265 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000006 0.000014 0.000100 Rot= 1.000000 0.000008 0.000019 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) = -1298.97762795 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12881336D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133499 0.000500018 0.000705537 2 6 0.000229716 0.001845599 0.000428397 3 6 -0.000224819 -0.002302969 -0.000357659 4 6 -0.000154437 0.000195302 0.000059023 5 6 -0.000154350 0.000083479 -0.000114222 6 6 -0.000092818 -0.000297663 -0.000308163 7 1 -0.000320498 -0.000445327 -0.000514049 8 1 0.000036031 -0.000017099 0.000058836 9 1 0.000066619 0.000046208 -0.000047300 10 1 0.000009596 -0.000013069 0.000044897 11 1 0.000000267 0.000029993 0.000014925 12 1 0.000163510 0.000255961 0.000104932 13 6 0.000165326 0.000121354 -0.000401373 14 1 -0.000079377 0.000144629 0.000037911 15 1 0.000223750 -0.000064577 0.000269361 16 1 -0.000210520 -0.000410136 -0.000181519 17 6 0.001118558 -0.001116582 0.001061533 18 1 -0.000868751 0.000361282 -0.001229550 19 1 -0.000243593 -0.000051237 -0.000139679 20 1 0.000076197 0.000053518 0.000015208 21 6 -0.000090241 0.000915177 -0.000537404 22 1 0.000231983 0.000126192 -0.000099951 23 1 0.000464082 -0.000749806 0.000522677 24 1 -0.000194069 0.000540318 0.000320620 25 6 0.000066792 0.000179367 0.000159398 26 1 -0.000084196 -0.000147810 -0.000171866 27 1 -0.000055369 0.000023405 0.000045942 28 6 -0.000135867 0.000226245 0.000108123 29 1 0.000064266 -0.000038059 -0.000005502 30 1 0.000023016 -0.000029108 0.000003605 31 6 -0.000058201 -0.000197128 -0.000010852 32 1 0.000054098 0.000128236 0.000072142 33 6 -0.000037422 0.000065574 0.000142382 34 6 0.000036319 0.000286033 0.000203890 35 1 0.000217945 0.000019090 -0.000140872 36 1 -0.000117913 -0.000177490 -0.000184337 37 1 -0.000095622 -0.000069977 0.000130717 38 6 -0.000089605 -0.000097255 -0.000111605 39 1 -0.000008501 0.000019684 -0.000007550 40 1 0.000042572 0.000061183 0.000036008 41 6 -0.000043579 -0.000074810 -0.000008147 42 1 0.000012758 0.000015780 0.000006483 43 1 0.000005834 0.000021929 0.000002708 44 6 -0.000010017 -0.000197883 -0.000124943 45 6 -0.000033007 0.000063690 0.000016077 46 1 -0.000006990 0.000004977 0.000049525 47 6 -0.000234279 -0.000344930 -0.000038792 48 1 0.000096002 0.000136448 0.000007697 49 1 0.000030341 0.000018400 0.000080789 50 1 0.000048744 0.000044458 -0.000084672 51 6 0.000082147 0.000023267 0.000049860 52 1 -0.000048098 -0.000031223 0.000028214 53 1 -0.000007703 0.000004146 -0.000015253 54 17 0.000308305 0.000053980 -0.000148109 55 7 -0.000009709 -0.000872615 -0.000089232 56 1 -0.000249661 0.000687091 0.000140574 57 1 0.000377629 0.000487586 -0.000441620 58 1 -0.000083353 0.000010370 0.000680876 59 1 -0.000076339 -0.000053214 -0.000094645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302969 RMS 0.000366340 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 = 0.16991 NET REACTION COORDINATE UP TO THIS POINT = 20.73921 # 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 -0.537621 -2.559929 -0.985547 2 6 0 -3.054542 0.418159 0.617849 3 6 0 -3.322676 -0.881083 0.829125 4 6 0 -2.572740 -1.634107 1.900707 5 6 0 -1.640593 -2.729760 1.332776 6 6 0 -0.715953 -2.162366 0.293723 7 1 0 -2.332425 0.891513 1.281111 8 1 0 -1.975737 -0.929514 2.489441 9 1 0 -3.271167 -2.114371 2.596739 10 1 0 -1.073939 -3.151449 2.174926 11 1 0 -2.233540 -3.551080 0.924798 12 1 0 -0.230373 -1.227649 0.582956 13 6 0 0.314329 -1.755996 -1.931220 14 1 0 1.084889 -2.369636 -2.413190 15 1 0 -0.307452 -1.364767 -2.744171 16 1 0 0.795837 -0.906697 -1.441859 17 6 0 -1.190776 -3.764108 -1.604323 18 1 0 -1.886753 -3.445995 -2.391666 19 1 0 -0.451299 -4.401647 -2.101208 20 1 0 -1.743994 -4.375958 -0.892197 21 6 0 -4.337845 -1.680163 0.063253 22 1 0 -5.075744 -2.112493 0.747319 23 1 0 -4.880228 -1.088664 -0.670081 24 1 0 -3.876602 -2.519335 -0.466679 25 6 0 -3.611329 1.321887 -0.439322 26 1 0 -4.108074 0.745553 -1.224180 27 1 0 -4.381484 1.973758 -0.007122 28 6 0 -2.517913 2.201298 -1.088156 29 1 0 -1.694236 1.558059 -1.412145 30 1 0 -2.937619 2.649533 -1.996348 31 6 0 -0.864661 3.317190 0.471843 32 1 0 -0.642196 4.195579 1.078632 33 6 0 -2.026589 3.318640 -0.200351 34 6 0 -2.952537 4.500530 -0.104668 35 1 0 -3.950761 4.203629 0.232534 36 1 0 -2.578534 5.256980 0.587058 37 1 0 -3.081222 4.969519 -1.086663 38 6 0 0.197292 2.258632 0.516720 39 1 0 0.259575 1.869696 1.542630 40 1 0 -0.058292 1.407429 -0.120673 41 6 0 1.578273 2.809457 0.103607 42 1 0 1.566406 3.031586 -0.966931 43 1 0 1.739670 3.764328 0.619503 44 6 0 2.725565 1.890099 0.436923 45 6 0 3.344514 1.197958 -0.539969 46 1 0 2.990246 1.311633 -1.561765 47 6 0 3.132455 1.873788 1.882345 48 1 0 3.665458 2.799768 2.127895 49 1 0 2.252505 1.844571 2.531306 50 1 0 3.777262 1.036297 2.154314 51 6 0 4.554698 0.372712 -0.374788 52 1 0 5.321944 0.599392 -1.113361 53 1 0 4.986802 0.388348 0.621645 54 17 0 4.256265 -1.443568 -0.721349 55 7 0 2.089513 -3.345221 0.632122 56 1 0 2.321772 -4.242066 0.208942 57 1 0 2.760595 -2.623366 0.292991 58 1 0 2.155758 -3.423633 1.648105 59 1 0 1.105528 -3.060753 0.357031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309762 0.1685505 0.1120829 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2036.1945179551 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000025 -0.000071 0.000018 Rot= 1.000000 0.000020 0.000014 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97762876 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 0.13142991D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160458 -0.001025470 -0.001248274 2 6 -0.000581606 -0.001753487 -0.000475213 3 6 0.000032249 0.002014726 0.000000661 4 6 0.000053190 -0.000068935 -0.000159885 5 6 -0.000032588 -0.000025950 0.000037365 6 6 -0.000201328 -0.000124580 0.000168207 7 1 0.000482530 0.000462033 0.000612321 8 1 -0.000016066 0.000005339 -0.000050344 9 1 -0.000022538 -0.000023755 0.000017339 10 1 0.000046880 -0.000037877 0.000007360 11 1 0.000003452 -0.000039840 -0.000015524 12 1 0.000176181 0.000528766 0.000179047 13 6 -0.000267168 -0.000183608 0.000096686 14 1 -0.000109373 0.000148870 0.000108460 15 1 0.000095158 -0.000046776 0.000153775 16 1 0.000066195 -0.000055187 -0.000038235 17 6 -0.000952517 0.000374671 -0.000753006 18 1 0.000999809 -0.000304187 0.001368120 19 1 0.000200671 0.000048259 0.000086455 20 1 -0.000022314 0.000112366 -0.000199392 21 6 0.000664998 -0.000526054 0.000729866 22 1 -0.000297807 -0.000055316 0.000397750 23 1 -0.000779442 0.001163246 -0.000945514 24 1 0.000462273 -0.000918496 -0.000425402 25 6 -0.000250086 0.000174645 0.000041352 26 1 0.000104027 0.000075058 0.000072112 27 1 0.000045528 -0.000060509 -0.000056267 28 6 -0.000181330 0.000014857 0.000030200 29 1 0.000011135 -0.000024146 0.000003333 30 1 -0.000005408 -0.000027573 -0.000026646 31 6 0.000106816 0.000049305 0.000115115 32 1 -0.000029229 -0.000043537 -0.000055445 33 6 0.000104496 -0.000054505 0.000078405 34 6 0.000025709 0.000091197 -0.000089003 35 1 -0.000328669 -0.000035686 0.000093162 36 1 0.000154152 0.000178537 0.000108393 37 1 -0.000008798 0.000022153 0.000021798 38 6 -0.000014148 -0.000038133 -0.000076317 39 1 0.000007209 0.000013272 0.000007830 40 1 -0.000009019 -0.000006741 0.000008737 41 6 -0.000026298 -0.000002592 0.000017150 42 1 -0.000010449 -0.000006831 0.000017994 43 1 -0.000006520 -0.000021191 -0.000006850 44 6 -0.000084139 -0.000115097 -0.000178884 45 6 -0.000031681 -0.000010938 -0.000019295 46 1 -0.000010836 -0.000004605 0.000004589 47 6 0.000189048 -0.000147380 0.000276133 48 1 -0.000219472 -0.000357217 -0.000007547 49 1 0.000251681 -0.000026492 -0.000102165 50 1 -0.000168460 0.000387664 -0.000059283 51 6 -0.000119105 -0.000019904 0.000087076 52 1 0.000054469 0.000024054 -0.000050767 53 1 0.000017648 -0.000009850 0.000024899 54 17 0.000260911 -0.000008415 -0.000135017 55 7 0.000335256 0.001902549 0.001564678 56 1 0.000322214 -0.000504380 0.000169394 57 1 -0.000614928 -0.000905658 0.000459677 58 1 -0.000012775 -0.000128426 -0.002170362 59 1 -0.000020245 -0.000042239 0.000179197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170362 RMS 0.000451056 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 = 0.16755 NET REACTION COORDINATE UP TO THIS POINT = 20.90677 # 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 -0.537059 -2.565355 -0.987124 2 6 0 -3.053997 0.417618 0.616351 3 6 0 -3.323118 -0.878832 0.828605 4 6 0 -2.572970 -1.633470 1.899400 5 6 0 -1.641294 -2.729575 1.331988 6 6 0 -0.717315 -2.162320 0.291812 7 1 0 -2.333397 0.893077 1.282884 8 1 0 -1.975387 -0.929159 2.487806 9 1 0 -3.271745 -2.112994 2.595518 10 1 0 -1.073626 -3.150657 2.173953 11 1 0 -2.233815 -3.551614 0.924633 12 1 0 -0.237298 -1.220052 0.577808 13 6 0 0.312665 -1.759204 -1.931278 14 1 0 1.083881 -2.370131 -2.413773 15 1 0 -0.308550 -1.367987 -2.743076 16 1 0 0.794216 -0.911477 -1.441566 17 6 0 -1.189237 -3.769591 -1.603313 18 1 0 -1.882822 -3.451136 -2.386529 19 1 0 -0.447733 -4.406835 -2.098136 20 1 0 -1.742016 -4.381171 -0.891736 21 6 0 -4.336760 -1.679351 0.061741 22 1 0 -5.069907 -2.118230 0.749359 23 1 0 -4.887941 -1.079088 -0.666117 24 1 0 -3.871693 -2.515415 -0.477422 25 6 0 -3.612216 1.322849 -0.439092 26 1 0 -4.108497 0.747992 -1.224683 27 1 0 -4.382134 1.973548 -0.005666 28 6 0 -2.519846 2.202960 -1.087215 29 1 0 -1.696414 1.560165 -1.411990 30 1 0 -2.940032 2.652181 -1.994707 31 6 0 -0.864716 3.316937 0.472458 32 1 0 -0.641081 4.195010 1.079427 33 6 0 -2.027413 3.319292 -0.198724 34 6 0 -2.952472 4.502595 -0.101922 35 1 0 -3.952900 4.207220 0.233452 36 1 0 -2.577390 5.257694 0.592131 37 1 0 -3.078997 4.974161 -1.082871 38 6 0 0.196711 2.257696 0.515400 39 1 0 0.258496 1.865793 1.540284 40 1 0 -0.058971 1.408292 -0.124377 41 6 0 1.577999 2.809047 0.104357 42 1 0 1.566833 3.034107 -0.965503 43 1 0 1.739490 3.762311 0.623106 44 6 0 2.724458 1.888480 0.436444 45 6 0 3.343854 1.197269 -0.540623 46 1 0 2.990490 1.311599 -1.562617 47 6 0 3.133547 1.870769 1.881593 48 1 0 3.696399 2.781988 2.118782 49 1 0 2.255035 1.872897 2.533769 50 1 0 3.754155 1.015599 2.156936 51 6 0 4.554414 0.372713 -0.374125 52 1 0 5.323021 0.601179 -1.111122 53 1 0 4.984803 0.388319 0.623066 54 17 0 4.257952 -1.443351 -0.721928 55 7 0 2.089741 -3.336643 0.635331 56 1 0 2.328092 -4.233957 0.213611 57 1 0 2.761132 -2.617088 0.301341 58 1 0 2.155688 -3.423577 1.644168 59 1 0 1.104304 -3.054581 0.360165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2310061 0.1685213 0.1120636 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2036.2407077215 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000049 0.000099 0.000110 Rot= 1.000000 0.000000 0.000001 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) = -1298.97761563 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 0.13213444D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030813 0.000616708 0.001280973 2 6 0.000242830 0.001463330 0.000254244 3 6 0.000079333 -0.001042748 0.000091516 4 6 -0.000027657 0.000108463 -0.000006845 5 6 0.000139510 0.000114411 -0.000117050 6 6 0.000346928 0.000748013 -0.000507084 7 1 -0.000195308 -0.000114662 -0.000265427 8 1 0.000012590 0.000000692 0.000024211 9 1 -0.000022255 -0.000031129 0.000051461 10 1 -0.000059320 0.000018269 -0.000014386 11 1 -0.000007119 0.000000917 0.000003176 12 1 -0.000484735 -0.001458833 -0.000400346 13 6 0.000055349 -0.000677072 -0.000118535 14 1 0.000231940 -0.000262171 -0.000195714 15 1 -0.000368480 0.000259887 -0.000411643 16 1 0.000183565 0.000536232 0.000322636 17 6 0.001165653 -0.000648722 0.000667335 18 1 -0.000660045 0.000227594 -0.000857942 19 1 -0.000149667 0.000072552 -0.000084228 20 1 -0.000210629 -0.000097787 0.000244459 21 6 -0.000810623 0.000063320 -0.001546685 22 1 0.000339133 0.000149903 -0.000567813 23 1 0.000986101 -0.001381193 0.001244367 24 1 -0.000789526 0.001024683 0.000638332 25 6 0.000024636 0.000033173 0.000163900 26 1 -0.000057357 -0.000125313 -0.000100622 27 1 -0.000110148 0.000049251 0.000081412 28 6 -0.000036041 0.000266423 -0.000006221 29 1 0.000114384 -0.000089980 -0.000100480 30 1 0.000018070 -0.000018098 -0.000025212 31 6 -0.000055123 0.000058372 0.000065402 32 1 -0.000056437 -0.000103569 -0.000070413 33 6 -0.000023169 0.000239876 0.000154519 34 6 -0.000113843 0.000153336 0.000485206 35 1 0.000340521 0.000058902 -0.000063864 36 1 -0.000100277 -0.000240029 -0.000236538 37 1 0.000010444 -0.000007174 -0.000057430 38 6 -0.000033426 -0.000032790 -0.000075025 39 1 0.000012735 0.000029096 0.000005130 40 1 0.000004863 -0.000001226 0.000015591 41 6 -0.000015664 -0.000016717 0.000055625 42 1 0.000003727 -0.000007570 -0.000027555 43 1 0.000006981 0.000029425 -0.000005048 44 6 -0.000093498 -0.000046289 -0.000052880 45 6 -0.000040250 -0.000078588 -0.000090527 46 1 -0.000008813 -0.000017974 -0.000018819 47 6 0.000375476 -0.000013243 0.000509654 48 1 -0.000521133 -0.000662142 -0.000044715 49 1 0.000518066 -0.000082120 -0.000349863 50 1 -0.000326760 0.000612857 -0.000031575 51 6 0.000020505 0.000015514 -0.000047033 52 1 -0.000068344 -0.000039803 0.000049051 53 1 0.000016570 0.000000838 0.000041121 54 17 0.000296564 0.000077280 -0.000142822 55 7 -0.000451346 -0.001170721 -0.002743329 56 1 -0.000375383 0.000541752 -0.000297018 57 1 0.000395889 0.000739510 -0.000331052 58 1 0.000068802 0.000249974 0.003588560 59 1 0.000292023 -0.000092891 -0.000026146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588560 RMS 0.000534425 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 = 0.16305 NET REACTION COORDINATE UP TO THIS POINT = 21.06982 # 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 -0.536365 -2.566269 -0.986514 2 6 0 -3.057018 0.421186 0.618958 3 6 0 -3.323231 -0.878448 0.827660 4 6 0 -2.573420 -1.632905 1.898677 5 6 0 -1.641735 -2.729205 1.330953 6 6 0 -0.718727 -2.162536 0.290154 7 1 0 -2.339912 0.898822 1.288134 8 1 0 -1.975751 -0.928496 2.486904 9 1 0 -3.272202 -2.112565 2.594956 10 1 0 -1.074050 -3.149752 2.173077 11 1 0 -2.234865 -3.551478 0.924801 12 1 0 -0.236929 -1.226953 0.576110 13 6 0 0.312690 -1.761844 -1.933214 14 1 0 1.086335 -2.373283 -2.413514 15 1 0 -0.310881 -1.375217 -2.747547 16 1 0 0.790576 -0.908617 -1.445344 17 6 0 -1.185275 -3.773894 -1.600614 18 1 0 -1.878008 -3.459666 -2.388953 19 1 0 -0.441856 -4.412078 -2.091627 20 1 0 -1.740797 -4.383394 -0.887675 21 6 0 -4.335772 -1.679551 0.058184 22 1 0 -5.069717 -2.117759 0.742060 23 1 0 -4.882329 -1.084848 -0.670237 24 1 0 -3.872945 -2.513967 -0.477278 25 6 0 -3.614422 1.325017 -0.437668 26 1 0 -4.110789 0.749100 -1.222669 27 1 0 -4.384468 1.976109 -0.004477 28 6 0 -2.521546 2.204902 -1.087313 29 1 0 -1.699215 1.560652 -1.414425 30 1 0 -2.943008 2.654647 -1.994009 31 6 0 -0.865083 3.316515 0.472984 32 1 0 -0.642144 4.192928 1.081422 33 6 0 -2.027572 3.320532 -0.198247 34 6 0 -2.951787 4.504204 -0.099322 35 1 0 -3.951946 4.208977 0.235196 36 1 0 -2.576244 5.257266 0.596241 37 1 0 -3.077341 4.977942 -1.079380 38 6 0 0.196033 2.257014 0.514124 39 1 0 0.257539 1.862207 1.537948 40 1 0 -0.059739 1.409365 -0.127991 41 6 0 1.577636 2.808970 0.104978 42 1 0 1.567258 3.036829 -0.964312 43 1 0 1.739319 3.760710 0.626552 44 6 0 2.723314 1.887233 0.435804 45 6 0 3.342698 1.196494 -0.541498 46 1 0 2.989876 1.310552 -1.563673 47 6 0 3.134535 1.868028 1.880818 48 1 0 3.727038 2.762471 2.110191 49 1 0 2.258224 1.902224 2.535194 50 1 0 3.728947 0.995378 2.160817 51 6 0 4.553677 0.372955 -0.373251 52 1 0 5.323721 0.602149 -1.108261 53 1 0 4.981619 0.388403 0.625218 54 17 0 4.259335 -1.443207 -0.722813 55 7 0 2.091565 -3.334909 0.637135 56 1 0 2.329378 -4.234550 0.223497 57 1 0 2.761005 -2.613791 0.296550 58 1 0 2.155317 -3.400087 1.657366 59 1 0 1.108016 -3.055996 0.357914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309918 0.1684647 0.1120305 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2036.0308075908 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000021 -0.000021 0.000102 Rot= 1.000000 0.000018 0.000011 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) = -1298.97760175 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 0.13403725D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034641 -0.000528555 -0.000550273 2 6 -0.000003167 -0.000618212 0.000396081 3 6 0.000097234 0.000883425 -0.000203946 4 6 -0.000055376 0.000034281 -0.000047439 5 6 -0.000242013 0.000015562 0.000005635 6 6 -0.000562430 -0.001290415 0.000140385 7 1 -0.000246465 -0.000390766 -0.000353055 8 1 -0.000008674 -0.000005680 0.000025983 9 1 0.000037600 0.000002013 -0.000014201 10 1 0.000027202 -0.000011132 -0.000012075 11 1 0.000033763 0.000042983 0.000007002 12 1 0.000658974 0.001562421 0.000425203 13 6 0.000097089 0.000279368 -0.000287602 14 1 -0.000198574 0.000229083 0.000147831 15 1 0.000308072 -0.000089801 0.000298926 16 1 -0.000164689 -0.000463985 -0.000301876 17 6 -0.000094320 -0.000498209 0.000132972 18 1 0.000089487 -0.000049926 0.000068335 19 1 -0.000160590 0.000081611 0.000087029 20 1 0.000252000 0.000230834 -0.000292499 21 6 0.000832793 0.000478014 0.000764836 22 1 -0.000534825 -0.000182275 0.000496485 23 1 -0.000660320 0.000818792 -0.000761962 24 1 0.000652895 -0.000934269 -0.000487924 25 6 -0.000047925 0.000282361 0.000036602 26 1 -0.000003207 -0.000028202 -0.000023906 27 1 -0.000004923 0.000045520 -0.000065205 28 6 -0.000029108 -0.000055846 0.000047381 29 1 -0.000175862 0.000232910 0.000140915 30 1 0.000018685 -0.000007079 0.000019028 31 6 -0.000048828 -0.000227342 -0.000038628 32 1 0.000116874 0.000251783 0.000155712 33 6 -0.000159394 -0.000058927 -0.000010683 34 6 0.000106598 0.000134983 0.000240818 35 1 0.000014232 -0.000019752 0.000004122 36 1 -0.000034095 -0.000092591 -0.000126738 37 1 -0.000024640 -0.000016359 -0.000036049 38 6 -0.000023725 -0.000115301 -0.000132335 39 1 0.000011582 0.000041197 0.000020147 40 1 0.000030688 0.000000839 0.000041777 41 6 0.000003414 0.000019932 0.000076550 42 1 -0.000001128 -0.000013531 -0.000011448 43 1 0.000005628 0.000036746 -0.000036159 44 6 -0.000085344 -0.000011824 0.000038166 45 6 -0.000014574 -0.000115701 -0.000104464 46 1 -0.000002185 0.000008372 -0.000025512 47 6 0.000410974 -0.000118770 0.000602313 48 1 -0.000641053 -0.000666824 -0.000046510 49 1 0.000612474 -0.000130254 -0.000475790 50 1 -0.000391331 0.000783308 -0.000075250 51 6 -0.000074762 -0.000058816 0.000137761 52 1 0.000009347 0.000014664 -0.000029867 53 1 -0.000006559 0.000001670 -0.000078039 54 17 0.000281500 0.000043113 -0.000134469 55 7 0.000401624 0.001868533 0.004949911 56 1 0.000325106 -0.000640075 0.000311234 57 1 -0.000132681 -0.000461681 -0.000251675 58 1 -0.000271544 -0.000520154 -0.004764268 59 1 -0.000366163 -0.000002066 -0.000039293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004949911 RMS 0.000628031 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 = 0.16020 NET REACTION COORDINATE UP TO THIS POINT = 21.23001 # 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 -0.535647 -2.569947 -0.987540 2 6 0 -3.058035 0.421999 0.618364 3 6 0 -3.323865 -0.876510 0.826910 4 6 0 -2.574019 -1.631406 1.897699 5 6 0 -1.643312 -2.728281 1.330140 6 6 0 -0.719339 -2.163584 0.288913 7 1 0 -2.338727 0.896126 1.284516 8 1 0 -1.976331 -0.927412 2.486429 9 1 0 -3.273038 -2.110945 2.593750 10 1 0 -1.076109 -3.149652 2.172032 11 1 0 -2.237117 -3.549759 0.923716 12 1 0 -0.240531 -1.221188 0.571379 13 6 0 0.312471 -1.766426 -1.936794 14 1 0 1.087203 -2.378386 -2.414210 15 1 0 -0.310940 -1.383570 -2.752989 16 1 0 0.788860 -0.911110 -1.452173 17 6 0 -1.180867 -3.781429 -1.598683 18 1 0 -1.874124 -3.473207 -2.389988 19 1 0 -0.435921 -4.419341 -2.086604 20 1 0 -1.734388 -4.389879 -0.884234 21 6 0 -4.333449 -1.678943 0.055287 22 1 0 -5.069520 -2.122382 0.735417 23 1 0 -4.881325 -1.084008 -0.673537 24 1 0 -3.864422 -2.511383 -0.482412 25 6 0 -3.616080 1.327670 -0.436690 26 1 0 -4.113925 0.752705 -1.221872 27 1 0 -4.385404 1.979273 -0.002520 28 6 0 -2.523596 2.207658 -1.085834 29 1 0 -1.701507 1.565251 -1.414122 30 1 0 -2.945818 2.658999 -1.991382 31 6 0 -0.864966 3.316239 0.474239 32 1 0 -0.639541 4.192634 1.083217 33 6 0 -2.028259 3.321754 -0.195895 34 6 0 -2.951470 4.505687 -0.095449 35 1 0 -3.950883 4.210202 0.240945 36 1 0 -2.575139 5.258712 0.599446 37 1 0 -3.078502 4.978878 -1.075724 38 6 0 0.195803 2.256193 0.513105 39 1 0 0.257250 1.859201 1.536136 40 1 0 -0.059662 1.410019 -0.130882 41 6 0 1.577621 2.808801 0.105642 42 1 0 1.567783 3.038732 -0.963191 43 1 0 1.739459 3.759563 0.628964 44 6 0 2.722673 1.885951 0.435232 45 6 0 3.341598 1.195589 -0.542467 46 1 0 2.989246 1.310187 -1.564787 47 6 0 3.134882 1.864665 1.880117 48 1 0 3.740772 2.749346 2.107026 49 1 0 2.260625 1.914070 2.534478 50 1 0 3.715241 0.984375 2.162262 51 6 0 4.552960 0.372727 -0.373305 52 1 0 5.323953 0.603543 -1.107109 53 1 0 4.979509 0.388530 0.625738 54 17 0 4.260944 -1.443224 -0.724264 55 7 0 2.090029 -3.325421 0.643409 56 1 0 2.328955 -4.227939 0.232704 57 1 0 2.760931 -2.607572 0.296825 58 1 0 2.155485 -3.400833 1.652549 59 1 0 1.104122 -3.049807 0.363924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309747 0.1684331 0.1120109 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.9886378138 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000031 -0.000064 -0.000016 Rot= 1.000000 -0.000001 0.000013 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) = -1298.97762886 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13450680D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025974 -0.000287707 -0.000338790 2 6 -0.000390326 0.000092222 -0.000495728 3 6 -0.000303441 -0.000480365 -0.000086365 4 6 -0.000026504 0.000085885 -0.000059179 5 6 0.000004781 -0.000015357 -0.000072070 6 6 0.000241961 0.000810538 -0.000180476 7 1 0.000436810 0.000393863 0.000490589 8 1 0.000016915 -0.000010476 -0.000004836 9 1 0.000008737 0.000008171 -0.000002962 10 1 0.000032305 -0.000030843 0.000070151 11 1 -0.000018071 -0.000049161 -0.000004153 12 1 -0.000273683 -0.000590294 -0.000062040 13 6 -0.000175185 -0.000054804 -0.000105687 14 1 -0.000116684 0.000159386 0.000075421 15 1 0.000233954 -0.000131975 0.000333606 16 1 -0.000079361 -0.000237787 -0.000091232 17 6 -0.000300531 -0.000074133 -0.000175145 18 1 0.000382643 -0.000009451 0.000526014 19 1 0.000162241 -0.000057946 -0.000022224 20 1 -0.000039323 0.000022152 -0.000035579 21 6 0.000396141 -0.000441788 -0.000048323 22 1 0.000189115 0.000113139 0.000176776 23 1 -0.000220269 0.000426919 -0.000375576 24 1 -0.000117390 0.000100829 0.000157577 25 6 -0.000219943 0.000047325 0.000026125 26 1 0.000100030 0.000090350 0.000087785 27 1 0.000073505 -0.000109097 -0.000026584 28 6 -0.000251531 0.000323580 0.000089430 29 1 0.000164427 -0.000227311 -0.000076451 30 1 0.000044465 -0.000009066 0.000002089 31 6 0.000019750 0.000151670 0.000100507 32 1 -0.000099984 -0.000157061 -0.000127572 33 6 0.000112432 0.000024042 0.000157594 34 6 -0.000016417 0.000139058 0.000153103 35 1 -0.000053313 0.000027086 -0.000027188 36 1 0.000045451 -0.000014845 -0.000078146 37 1 -0.000048874 -0.000006129 0.000074829 38 6 -0.000003492 -0.000011404 -0.000018318 39 1 0.000002483 0.000022799 0.000011827 40 1 -0.000009642 -0.000053746 -0.000004536 41 6 0.000018093 0.000006471 0.000027690 42 1 0.000001320 -0.000018692 -0.000030500 43 1 -0.000001882 0.000021212 -0.000012750 44 6 -0.000085341 0.000013290 0.000079198 45 6 0.000028038 -0.000138137 -0.000169554 46 1 0.000014640 0.000000619 0.000006783 47 6 0.000148098 -0.000184010 0.000098491 48 1 -0.000252891 -0.000039732 0.000034893 49 1 0.000039179 -0.000133096 -0.000100786 50 1 -0.000025824 0.000266605 0.000000767 51 6 0.000013228 0.000030772 0.000006512 52 1 -0.000077828 -0.000042114 0.000040385 53 1 0.000000959 -0.000034511 -0.000056469 54 17 0.000263737 -0.000003145 -0.000150410 55 7 0.000277129 -0.000583593 -0.004407488 56 1 -0.000298544 0.000693898 -0.000231883 57 1 -0.000525913 -0.000400169 0.000627465 58 1 0.000270410 0.000536306 0.004097967 59 1 0.000315183 0.000029756 0.000125425 ------------------------------------------------------------------- Cartesian Forces: Max 0.004407488 RMS 0.000498751 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 = 0.15830 NET REACTION COORDINATE UP TO THIS POINT = 21.38832 # 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 -0.536240 -2.573527 -0.988486 2 6 0 -3.058967 0.423266 0.618145 3 6 0 -3.323608 -0.875972 0.825082 4 6 0 -2.574507 -1.630156 1.896701 5 6 0 -1.644078 -2.727082 1.328944 6 6 0 -0.721868 -2.161158 0.285974 7 1 0 -2.340919 0.898500 1.287393 8 1 0 -1.976777 -0.925861 2.484986 9 1 0 -3.274230 -2.108561 2.592659 10 1 0 -1.076096 -3.148754 2.170385 11 1 0 -2.238540 -3.548375 0.922880 12 1 0 -0.249824 -1.213947 0.565086 13 6 0 0.310994 -1.771644 -1.938944 14 1 0 1.084733 -2.384605 -2.415060 15 1 0 -0.310563 -1.390755 -2.755374 16 1 0 0.788397 -0.918064 -1.456842 17 6 0 -1.176429 -3.790263 -1.595538 18 1 0 -1.867855 -3.488522 -2.387823 19 1 0 -0.425635 -4.430139 -2.076699 20 1 0 -1.727399 -4.397606 -0.879026 21 6 0 -4.330646 -1.678344 0.051155 22 1 0 -5.060307 -2.130119 0.734063 23 1 0 -4.886132 -1.075641 -0.671283 24 1 0 -3.858191 -2.504997 -0.495055 25 6 0 -3.617756 1.330355 -0.435363 26 1 0 -4.116070 0.757746 -1.221289 27 1 0 -4.386465 1.981123 0.000625 28 6 0 -2.525759 2.210925 -1.084478 29 1 0 -1.704727 1.567619 -1.415437 30 1 0 -2.949398 2.664772 -1.988086 31 6 0 -0.864594 3.316595 0.474954 32 1 0 -0.638470 4.191566 1.084752 33 6 0 -2.028453 3.323377 -0.193973 34 6 0 -2.951254 4.507393 -0.090796 35 1 0 -3.948711 4.213064 0.253936 36 1 0 -2.570095 5.262116 0.600432 37 1 0 -3.085307 4.978580 -1.070788 38 6 0 0.195532 2.255806 0.511808 39 1 0 0.256700 1.855837 1.533751 40 1 0 -0.060292 1.411385 -0.134595 41 6 0 1.577643 2.808763 0.105848 42 1 0 1.568368 3.040521 -0.962558 43 1 0 1.739527 3.758393 0.631046 44 6 0 2.722249 1.885182 0.434573 45 6 0 3.341025 1.195114 -0.543424 46 1 0 2.989095 1.310063 -1.565847 47 6 0 3.133862 1.861311 1.879741 48 1 0 3.748093 2.738808 2.107537 49 1 0 2.259785 1.919107 2.532500 50 1 0 3.704021 0.975395 2.163253 51 6 0 4.552528 0.372838 -0.373485 52 1 0 5.323957 0.604497 -1.106366 53 1 0 4.978008 0.388534 0.626006 54 17 0 4.262089 -1.443154 -0.725034 55 7 0 2.091436 -3.321524 0.646052 56 1 0 2.328669 -4.226527 0.245176 57 1 0 2.762183 -2.607172 0.299892 58 1 0 2.153640 -3.372878 1.668479 59 1 0 1.108741 -3.042709 0.365215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309287 0.1684148 0.1119796 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.8818825499 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000022 0.000054 0.000234 Rot= 1.000000 0.000027 0.000008 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97759218 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 0.13483349D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037579 -0.000104439 0.000090305 2 6 0.000073332 0.000403676 0.000190119 3 6 0.000137262 0.000103723 -0.000030599 4 6 0.000030556 0.000005787 -0.000144447 5 6 0.000020578 0.000181307 -0.000099488 6 6 -0.000109673 0.000392900 -0.000081232 7 1 -0.000211364 -0.000064200 -0.000166321 8 1 0.000019512 -0.000008766 0.000013854 9 1 0.000007913 -0.000074816 0.000053161 10 1 0.000012642 0.000014096 -0.000029752 11 1 0.000057747 -0.000036071 0.000012986 12 1 -0.000172711 -0.000932098 -0.000238440 13 6 -0.000181298 -0.001116900 -0.000238747 14 1 0.000242519 -0.000153448 -0.000123518 15 1 -0.000412169 0.000278922 -0.000371849 16 1 0.000363433 0.000890195 0.000510132 17 6 0.001921487 -0.000972064 0.000578455 18 1 -0.000385966 0.000216968 -0.000592718 19 1 -0.000843178 0.000868491 0.000272723 20 1 -0.000407209 -0.000078864 0.000223211 21 6 -0.000819891 0.000370264 -0.001291540 22 1 0.000323384 0.000224583 -0.000519957 23 1 0.000945236 -0.001429482 0.001186475 24 1 -0.000655212 0.000802048 0.000433820 25 6 0.000028369 0.000145733 0.000167025 26 1 -0.000033132 -0.000170450 -0.000073128 27 1 0.000001574 0.000003918 0.000023829 28 6 -0.000041193 0.000108241 -0.000040915 29 1 -0.000056701 0.000049170 -0.000000159 30 1 0.000067761 -0.000111572 -0.000068499 31 6 0.000033907 -0.000157159 0.000034471 32 1 -0.000008404 0.000146223 0.000045385 33 6 -0.000004265 0.000048786 0.000151002 34 6 -0.000131860 0.000317760 0.000759283 35 1 0.000218687 0.000038467 -0.000171698 36 1 -0.000074592 -0.000208841 -0.000308047 37 1 -0.000025839 0.000034174 -0.000073008 38 6 -0.000026959 -0.000099692 -0.000142233 39 1 -0.000018695 0.000067132 0.000006169 40 1 0.000016052 0.000010347 0.000053674 41 6 0.000037485 -0.000030410 0.000052188 42 1 0.000003202 -0.000006822 -0.000043803 43 1 0.000001478 0.000084447 -0.000008400 44 6 -0.000056324 -0.000066169 0.000024606 45 6 -0.000023977 -0.000051381 -0.000113659 46 1 0.000023834 0.000011525 0.000011676 47 6 -0.000145910 -0.000487362 -0.000216887 48 1 0.000054336 0.000474860 0.000078195 49 1 -0.000309930 -0.000044212 0.000195383 50 1 0.000237167 -0.000021513 -0.000002217 51 6 0.000039106 -0.000095537 0.000016970 52 1 0.000001054 -0.000022770 -0.000010260 53 1 0.000016009 0.000003434 -0.000048500 54 17 0.000278040 0.000065085 -0.000153001 55 7 -0.000147718 0.001575225 0.007273317 56 1 0.000198241 -0.000973425 0.000099134 57 1 0.000700717 0.000512026 -0.000894964 58 1 -0.000248503 -0.000728448 -0.005772699 59 1 -0.000597523 -0.000202602 -0.000486866 ------------------------------------------------------------------- Cartesian Forces: Max 0.007273317 RMS 0.000805706 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 = 0.16582 NET REACTION COORDINATE UP TO THIS POINT = 21.55414 # 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 -0.534246 -2.576880 -0.989451 2 6 0 -3.060918 0.425904 0.619828 3 6 0 -3.323316 -0.875019 0.823438 4 6 0 -2.574670 -1.629948 1.894862 5 6 0 -1.644501 -2.727103 1.327410 6 6 0 -0.723033 -2.162177 0.283920 7 1 0 -2.347467 0.903880 1.292977 8 1 0 -1.976706 -0.925708 2.483048 9 1 0 -3.274353 -2.108421 2.590993 10 1 0 -1.075597 -3.147612 2.168873 11 1 0 -2.239087 -3.549106 0.922838 12 1 0 -0.249399 -1.219400 0.561962 13 6 0 0.310911 -1.775723 -1.942337 14 1 0 1.088472 -2.387928 -2.415301 15 1 0 -0.314333 -1.402197 -2.761831 16 1 0 0.783297 -0.913848 -1.463440 17 6 0 -1.171489 -3.796418 -1.591914 18 1 0 -1.862619 -3.498704 -2.387407 19 1 0 -0.421754 -4.434250 -2.070959 20 1 0 -1.724565 -4.401837 -0.873258 21 6 0 -4.329990 -1.675962 0.047756 22 1 0 -5.059188 -2.125787 0.728125 23 1 0 -4.880242 -1.079241 -0.675827 24 1 0 -3.860224 -2.501252 -0.496774 25 6 0 -3.619525 1.332676 -0.433672 26 1 0 -4.119509 0.759897 -1.218894 27 1 0 -4.387295 1.983988 0.003684 28 6 0 -2.527592 2.212932 -1.083993 29 1 0 -1.707704 1.568735 -1.417057 30 1 0 -2.952227 2.667284 -1.986859 31 6 0 -0.864209 3.316389 0.475216 32 1 0 -0.637521 4.191028 1.085305 33 6 0 -2.028503 3.324643 -0.192994 34 6 0 -2.950555 4.509244 -0.085866 35 1 0 -3.943680 4.216655 0.273856 36 1 0 -2.560506 5.268864 0.595993 37 1 0 -3.097532 4.973796 -1.067418 38 6 0 0.195302 2.255149 0.510635 39 1 0 0.255962 1.853887 1.532070 40 1 0 -0.061283 1.411841 -0.136885 41 6 0 1.577757 2.807954 0.105515 42 1 0 1.568908 3.039921 -0.962891 43 1 0 1.739698 3.757527 0.630836 44 6 0 2.722044 1.883861 0.434176 45 6 0 3.341388 1.194688 -0.544161 46 1 0 2.990426 1.310966 -1.566801 47 6 0 3.130818 1.857681 1.880172 48 1 0 3.737836 2.738422 2.113327 49 1 0 2.253962 1.907605 2.529961 50 1 0 3.705492 0.974937 2.162870 51 6 0 4.552908 0.372299 -0.374492 52 1 0 5.323903 0.604031 -1.107657 53 1 0 4.978941 0.387989 0.624689 54 17 0 4.262950 -1.443422 -0.726409 55 7 0 2.091429 -3.312747 0.652688 56 1 0 2.327906 -4.224322 0.258932 57 1 0 2.763849 -2.601186 0.294799 58 1 0 2.152854 -3.367562 1.665002 59 1 0 1.106404 -3.040868 0.364773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309359 0.1683829 0.1119648 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.8362152419 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000091 -0.000052 0.000047 Rot= 1.000000 0.000000 -0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97765831 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 0.13582424D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121456 -0.000080212 0.000552206 2 6 0.000125184 -0.000121444 0.000496709 3 6 0.000269293 0.001047063 -0.000076478 4 6 -0.000060877 0.000074754 -0.000039210 5 6 -0.000091325 0.000012214 -0.000033986 6 6 -0.000303402 -0.001267222 -0.000841843 7 1 -0.000274330 -0.000443722 -0.000456666 8 1 -0.000011505 -0.000036614 0.000018545 9 1 0.000023651 -0.000033590 0.000006293 10 1 -0.000027558 0.000005363 -0.000024811 11 1 0.000074167 0.000014599 0.000018136 12 1 0.000488193 0.001179296 0.000335182 13 6 0.000068242 0.000339743 -0.000413486 14 1 -0.000136352 0.000315194 0.000135283 15 1 0.000410197 -0.000078446 0.000428112 16 1 -0.000356777 -0.000736248 -0.000323031 17 6 -0.000408167 -0.000393685 0.000748835 18 1 -0.000138517 0.000128560 -0.000051444 19 1 0.000429938 -0.000371098 -0.000259449 20 1 0.000240065 0.000348872 -0.000442462 21 6 0.001206970 0.000021523 0.000248111 22 1 -0.000882373 -0.000409139 0.000582523 23 1 -0.000863441 0.000951180 -0.000726890 24 1 0.000494342 -0.000838593 -0.000246132 25 6 -0.000246697 0.000237982 0.000087076 26 1 0.000105270 -0.000003142 0.000066772 27 1 0.000060532 -0.000024302 -0.000120345 28 6 -0.000040927 0.000016863 0.000037109 29 1 -0.000135985 0.000203615 0.000147859 30 1 0.000051981 -0.000065823 -0.000038866 31 6 -0.000002685 -0.000058013 -0.000057531 32 1 0.000038402 0.000114935 0.000059308 33 6 -0.000043028 0.000019158 0.000152048 34 6 -0.000181653 0.000392722 0.000802806 35 1 0.000426260 0.000107933 -0.000271110 36 1 -0.000257197 -0.000521443 -0.000568218 37 1 0.000006410 0.000027069 0.000112485 38 6 -0.000032706 -0.000099055 -0.000133006 39 1 -0.000011169 0.000048343 0.000005573 40 1 0.000038226 -0.000012447 0.000055251 41 6 0.000030532 -0.000064065 -0.000025536 42 1 0.000005749 0.000000496 -0.000017761 43 1 0.000001049 0.000052150 0.000010694 44 6 -0.000033847 -0.000094589 0.000059352 45 6 0.000027983 -0.000003584 -0.000062949 46 1 0.000011897 0.000013143 0.000041429 47 6 -0.000489582 -0.000406229 -0.000321417 48 1 0.000177721 0.000616237 0.000042327 49 1 -0.000259913 -0.000058655 0.000252847 50 1 0.000381393 -0.000238565 -0.000001681 51 6 -0.000030907 0.000000864 0.000023007 52 1 0.000055957 0.000003374 -0.000049610 53 1 0.000006912 0.000001161 0.000010586 54 17 0.000259970 -0.000087174 -0.000221471 55 7 -0.000157469 -0.000853070 -0.003698089 56 1 -0.000158045 0.001346362 0.000222884 57 1 -0.000537356 -0.000681379 0.000724413 58 1 0.000236611 0.000455772 0.002630368 59 1 0.000542150 -0.000014992 0.000409349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698089 RMS 0.000501086 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 = 0.15942 NET REACTION COORDINATE UP TO THIS POINT = 21.71356 # 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 -0.534748 -2.578360 -0.989105 2 6 0 -3.061987 0.427667 0.620471 3 6 0 -3.324061 -0.872461 0.823775 4 6 0 -2.575010 -1.629139 1.894172 5 6 0 -1.644619 -2.726223 1.326993 6 6 0 -0.722539 -2.163274 0.282722 7 1 0 -2.347233 0.902357 1.290448 8 1 0 -1.977147 -0.925828 2.483443 9 1 0 -3.274732 -2.108818 2.589477 10 1 0 -1.075627 -3.145689 2.168683 11 1 0 -2.238080 -3.549478 0.923404 12 1 0 -0.251527 -1.213364 0.557787 13 6 0 0.309547 -1.777670 -1.943893 14 1 0 1.090142 -2.388307 -2.414546 15 1 0 -0.315211 -1.407786 -2.765034 16 1 0 0.778553 -0.914935 -1.466204 17 6 0 -1.169691 -3.800081 -1.590233 18 1 0 -1.860337 -3.506695 -2.389665 19 1 0 -0.414760 -4.440048 -2.065414 20 1 0 -1.721851 -4.404559 -0.871865 21 6 0 -4.328283 -1.676421 0.045859 22 1 0 -5.061434 -2.132919 0.722075 23 1 0 -4.883034 -1.077289 -0.677125 24 1 0 -3.852454 -2.500105 -0.501002 25 6 0 -3.620505 1.334514 -0.433000 26 1 0 -4.120154 0.760800 -1.217372 27 1 0 -4.388069 1.986428 0.003179 28 6 0 -2.528355 2.214304 -1.083159 29 1 0 -1.708269 1.571221 -1.414625 30 1 0 -2.952084 2.667822 -1.986810 31 6 0 -0.863497 3.317075 0.474518 32 1 0 -0.634412 4.192422 1.083701 33 6 0 -2.028533 3.326121 -0.192541 34 6 0 -2.950549 4.510018 -0.083137 35 1 0 -3.935653 4.217592 0.297882 36 1 0 -2.551894 5.277995 0.583667 37 1 0 -3.116453 4.962631 -1.067639 38 6 0 0.195214 2.255022 0.509890 39 1 0 0.255386 1.854606 1.531616 40 1 0 -0.061556 1.411404 -0.136867 41 6 0 1.577909 2.807056 0.104858 42 1 0 1.569519 3.037530 -0.963813 43 1 0 1.739896 3.757223 0.628766 44 6 0 2.722088 1.883015 0.434408 45 6 0 3.342246 1.194860 -0.544006 46 1 0 2.992325 1.312956 -1.566811 47 6 0 3.127764 1.856065 1.880696 48 1 0 3.700554 2.756439 2.124901 49 1 0 2.247748 1.867844 2.528045 50 1 0 3.732643 0.992238 2.156731 51 6 0 4.553842 0.372231 -0.375244 52 1 0 5.324425 0.603863 -1.109648 53 1 0 4.981513 0.388063 0.623434 54 17 0 4.263898 -1.443714 -0.726706 55 7 0 2.091028 -3.311937 0.652834 56 1 0 2.329925 -4.218985 0.259731 57 1 0 2.762626 -2.600623 0.301058 58 1 0 2.154270 -3.359323 1.671557 59 1 0 1.108184 -3.037332 0.368809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309042 0.1683596 0.1119426 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.7137354724 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000002 -0.000007 0.000046 Rot= 1.000000 0.000011 0.000008 -0.000027 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97768459 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 0.13504462D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152566 -0.000611520 -0.001336090 2 6 -0.000617633 -0.000100512 -0.000599636 3 6 -0.000408960 -0.000890925 -0.000089909 4 6 -0.000072755 0.000168119 -0.000077677 5 6 0.000136622 -0.000008444 -0.000110113 6 6 0.000144989 0.001923603 0.001024840 7 1 0.000689487 0.000461174 0.000638638 8 1 0.000016934 0.000014326 0.000058550 9 1 0.000014237 0.000058093 0.000000422 10 1 0.000004439 -0.000032230 0.000103200 11 1 -0.000019171 0.000047294 -0.000007876 12 1 -0.000538966 -0.001346711 -0.000159449 13 6 -0.000102653 -0.000400067 -0.000479203 14 1 -0.000341768 0.000285860 0.000253852 15 1 0.000283346 -0.000030762 0.000348703 16 1 0.000008281 0.000004218 -0.000023710 17 6 0.000956381 -0.001025345 -0.000887025 18 1 0.000569244 -0.000047471 0.000620808 19 1 -0.000993755 0.000811939 0.000413460 20 1 -0.000247439 -0.000037545 0.000084599 21 6 -0.000333084 -0.000121260 -0.000681544 22 1 0.000719871 0.000395955 -0.000114861 23 1 0.000453341 -0.000363009 0.000359099 24 1 -0.000378846 0.000532194 0.000383486 25 6 -0.000112181 0.000210038 0.000133279 26 1 0.000022706 -0.000000064 -0.000116672 27 1 -0.000062518 -0.000008900 0.000001031 28 6 -0.000268641 0.000333287 0.000252903 29 1 0.000257690 -0.000273078 -0.000090912 30 1 0.000029177 0.000000540 -0.000010641 31 6 0.000081793 0.000245814 -0.000015497 32 1 -0.000116602 -0.000174247 -0.000134865 33 6 0.000199007 -0.000024621 0.000167912 34 6 -0.000436284 0.000306941 0.000482203 35 1 0.000219684 0.000206289 -0.000355019 36 1 -0.000106437 -0.000405786 -0.000450921 37 1 0.000039319 0.000004480 0.000416531 38 6 -0.000042506 0.000032961 0.000008113 39 1 -0.000011453 0.000026720 0.000020491 40 1 -0.000020154 -0.000066591 -0.000039137 41 6 0.000006346 -0.000207524 -0.000064974 42 1 -0.000006290 0.000031424 -0.000056178 43 1 -0.000002820 0.000102138 0.000070686 44 6 -0.000070719 0.000006355 0.000080264 45 6 0.000237583 -0.000069641 -0.000113237 46 1 -0.000019364 -0.000036436 0.000055596 47 6 -0.000612396 -0.000243641 -0.000313924 48 1 0.000278990 0.000570731 0.000024609 49 1 -0.000375514 -0.000037841 0.000310903 50 1 0.000528215 -0.000378626 0.000063828 51 6 0.000356487 0.000005976 -0.000202935 52 1 -0.000208769 -0.000035214 0.000189546 53 1 -0.000073106 -0.000016342 -0.000142006 54 17 0.000214749 0.000039304 -0.000132998 55 7 0.000119001 0.001699191 0.004390904 56 1 0.000253355 -0.001604604 -0.000508201 57 1 0.000475670 0.000556192 -0.000700546 58 1 -0.000249029 -0.000407963 -0.002558511 59 1 -0.000619699 -0.000074241 -0.000384190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004390904 RMS 0.000572598 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 = 0.16905 NET REACTION COORDINATE UP TO THIS POINT = 21.88261 # 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 -0.533546 -2.581045 -0.990393 2 6 0 -3.062239 0.427462 0.620093 3 6 0 -3.323612 -0.873379 0.822308 4 6 0 -2.575769 -1.628501 1.894003 5 6 0 -1.645162 -2.725542 1.326863 6 6 0 -0.724875 -2.160397 0.282399 7 1 0 -2.348230 0.903883 1.293734 8 1 0 -1.978296 -0.925023 2.483612 9 1 0 -3.275982 -2.107540 2.589059 10 1 0 -1.075615 -3.144636 2.168635 11 1 0 -2.238761 -3.548447 0.923153 12 1 0 -0.251803 -1.216774 0.560507 13 6 0 0.309715 -1.778528 -1.943957 14 1 0 1.087689 -2.386033 -2.417870 15 1 0 -0.313926 -1.402988 -2.759986 16 1 0 0.780383 -0.919611 -1.464004 17 6 0 -1.169239 -3.802740 -1.591078 18 1 0 -1.858493 -3.502227 -2.383136 19 1 0 -0.421895 -4.439835 -2.070663 20 1 0 -1.723333 -4.406537 -0.872977 21 6 0 -4.328144 -1.675536 0.044768 22 1 0 -5.058769 -2.125214 0.724113 23 1 0 -4.879892 -1.077099 -0.679496 24 1 0 -3.856141 -2.500991 -0.497598 25 6 0 -3.620980 1.335285 -0.432961 26 1 0 -4.118650 0.762206 -1.218930 27 1 0 -4.389488 1.986497 0.002253 28 6 0 -2.528062 2.214732 -1.081680 29 1 0 -1.707617 1.569568 -1.411043 30 1 0 -2.949429 2.667687 -1.986706 31 6 0 -0.863274 3.318062 0.474432 32 1 0 -0.635102 4.192786 1.083624 33 6 0 -2.028934 3.326349 -0.191413 34 6 0 -2.951558 4.510165 -0.082138 35 1 0 -3.937669 4.219204 0.293686 36 1 0 -2.553440 5.276189 0.584860 37 1 0 -3.114713 4.965904 -1.064492 38 6 0 0.194824 2.255401 0.510299 39 1 0 0.254862 1.856978 1.532808 40 1 0 -0.063095 1.410828 -0.134967 41 6 0 1.577837 2.805694 0.104568 42 1 0 1.569501 3.035108 -0.964300 43 1 0 1.740258 3.756474 0.627248 44 6 0 2.722192 1.881913 0.434821 45 6 0 3.343403 1.194747 -0.543779 46 1 0 2.992367 1.312844 -1.566006 47 6 0 3.126776 1.855979 1.880903 48 1 0 3.661451 2.779661 2.133457 49 1 0 2.245675 1.825081 2.528698 50 1 0 3.769616 1.015635 2.148650 51 6 0 4.555233 0.372135 -0.377166 52 1 0 5.323419 0.603131 -1.113616 53 1 0 4.985575 0.388016 0.620041 54 17 0 4.264283 -1.444072 -0.727667 55 7 0 2.092231 -3.310179 0.657123 56 1 0 2.331128 -4.224080 0.267496 57 1 0 2.764759 -2.598716 0.297982 58 1 0 2.151474 -3.359224 1.672081 59 1 0 1.107490 -3.040784 0.365383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308942 0.1683186 0.1119254 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.6491809679 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000056 0.000067 0.000063 Rot= 1.000000 -0.000001 -0.000003 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97770910 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 0.13199683D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079573 0.000643614 0.002107438 2 6 0.000096124 0.000477571 0.000451670 3 6 0.000070704 0.000489953 -0.000084363 4 6 0.000007143 -0.000105765 -0.000038910 5 6 -0.000016095 0.000204376 0.000006852 6 6 0.000090850 -0.002207925 -0.002019145 7 1 -0.000355163 -0.000289390 -0.000456047 8 1 -0.000022465 0.000009841 -0.000037463 9 1 -0.000039385 -0.000030480 0.000054619 10 1 -0.000005730 -0.000014915 -0.000054083 11 1 -0.000019423 -0.000058071 -0.000007604 12 1 0.000298733 0.000910106 -0.000074446 13 6 -0.000099801 -0.000626182 0.000688987 14 1 0.000584022 -0.000599748 -0.000346332 15 1 -0.000785976 0.000371917 -0.000910331 16 1 0.000387364 0.000702879 0.000437333 17 6 -0.000016702 0.000674714 0.002285590 18 1 -0.001433888 0.000348151 -0.001570199 19 1 0.001288416 -0.000963309 -0.000636779 20 1 0.000093356 0.000036870 -0.000055669 21 6 0.000295333 0.000935933 -0.000217729 22 1 -0.000729742 -0.000416199 0.000525827 23 1 0.000013680 -0.000010263 0.000007905 24 1 0.000341734 -0.000685929 -0.000412435 25 6 0.000098774 -0.000010758 0.000116574 26 1 -0.000082237 -0.000105315 -0.000085369 27 1 -0.000081579 0.000004977 0.000102826 28 6 0.000170124 -0.000161899 -0.000068040 29 1 -0.000107670 0.000139259 0.000008204 30 1 -0.000016417 -0.000000294 -0.000009340 31 6 -0.000115806 -0.000101493 -0.000127806 32 1 0.000075484 0.000177582 0.000102642 33 6 0.000032375 0.000177280 0.000074879 34 6 0.000172658 -0.000115375 0.000088007 35 1 -0.000358976 -0.000130493 0.000150029 36 1 0.000108969 0.000198537 0.000335120 37 1 0.000074093 0.000094111 -0.000385662 38 6 -0.000087019 -0.000011528 0.000084896 39 1 -0.000028135 -0.000005337 -0.000013532 40 1 0.000014263 0.000016744 0.000016126 41 6 -0.000037825 -0.000194643 -0.000043345 42 1 -0.000002113 0.000011219 -0.000088428 43 1 0.000000907 0.000077167 0.000056667 44 6 0.000003968 0.000018886 0.000074947 45 6 0.000152194 -0.000085451 0.000035279 46 1 -0.000016980 -0.000008970 -0.000090273 47 6 0.000090424 0.000257959 0.000489819 48 1 -0.000347074 -0.000595114 -0.000105169 49 1 0.000370133 -0.000063573 -0.000220337 50 1 -0.000218991 0.000382280 -0.000011903 51 6 0.000084276 -0.000041970 -0.000239604 52 1 0.000014391 0.000014430 0.000002148 53 1 -0.000013039 -0.000036670 -0.000012159 54 17 0.000194024 -0.000005801 -0.000139265 55 7 0.000194554 -0.001263803 -0.002350537 56 1 -0.000317421 0.002134115 0.000673561 57 1 -0.000701204 -0.000939377 0.000729804 58 1 0.000084539 0.000390026 0.000698257 59 1 0.000632824 -0.000014461 0.000506297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350537 RMS 0.000551638 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 = 0.16679 NET REACTION COORDINATE UP TO THIS POINT = 22.04940 # 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 -0.534460 -2.579783 -0.988891 2 6 0 -3.063505 0.428927 0.620689 3 6 0 -3.323825 -0.872510 0.821942 4 6 0 -2.575356 -1.628425 1.892973 5 6 0 -1.645038 -2.726183 1.326534 6 6 0 -0.722575 -2.165561 0.281680 7 1 0 -2.349327 0.904789 1.292935 8 1 0 -1.978092 -0.924627 2.482347 9 1 0 -3.275562 -2.107248 2.588389 10 1 0 -1.076953 -3.145516 2.168892 11 1 0 -2.239678 -3.549049 0.923711 12 1 0 -0.250958 -1.217652 0.557225 13 6 0 0.310187 -1.779956 -1.943825 14 1 0 1.092560 -2.392245 -2.412409 15 1 0 -0.315463 -1.410502 -2.767877 16 1 0 0.777871 -0.913526 -1.465899 17 6 0 -1.169062 -3.801398 -1.589362 18 1 0 -1.860671 -3.508323 -2.393595 19 1 0 -0.412887 -4.442102 -2.064778 20 1 0 -1.724068 -4.405393 -0.872707 21 6 0 -4.328339 -1.673948 0.044388 22 1 0 -5.059020 -2.127572 0.725942 23 1 0 -4.880074 -1.075383 -0.679134 24 1 0 -3.855202 -2.499603 -0.501070 25 6 0 -3.621845 1.335771 -0.432800 26 1 0 -4.120015 0.762396 -1.218797 27 1 0 -4.390463 1.986914 0.002929 28 6 0 -2.528248 2.214588 -1.081639 29 1 0 -1.707965 1.569115 -1.410367 30 1 0 -2.948832 2.667564 -1.987097 31 6 0 -0.863641 3.318320 0.474326 32 1 0 -0.634949 4.193448 1.083368 33 6 0 -2.029450 3.326386 -0.191069 34 6 0 -2.951440 4.511073 -0.081824 35 1 0 -3.942670 4.221244 0.280753 36 1 0 -2.557011 5.269784 0.595133 37 1 0 -3.102096 4.976230 -1.061955 38 6 0 0.194098 2.255441 0.510884 39 1 0 0.253750 1.858487 1.533944 40 1 0 -0.064618 1.410284 -0.133170 41 6 0 1.577421 2.804311 0.104310 42 1 0 1.569000 3.032312 -0.964978 43 1 0 1.740125 3.755866 0.625681 44 6 0 2.722461 1.881173 0.435255 45 6 0 3.344153 1.194394 -0.543412 46 1 0 2.992117 1.312209 -1.565460 47 6 0 3.126410 1.856479 1.881313 48 1 0 3.625141 2.798597 2.141897 49 1 0 2.246239 1.785782 2.528764 50 1 0 3.802224 1.038978 2.141815 51 6 0 4.556361 0.371687 -0.379214 52 1 0 5.322491 0.602743 -1.117724 53 1 0 4.989523 0.387494 0.616545 54 17 0 4.264896 -1.444154 -0.727850 55 7 0 2.090714 -3.309047 0.657060 56 1 0 2.334149 -4.211199 0.258212 57 1 0 2.761150 -2.595314 0.311297 58 1 0 2.151499 -3.365036 1.671888 59 1 0 1.107138 -3.037429 0.371549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309097 0.1682900 0.1119124 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.5816114543 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000013 0.000027 -0.000044 Rot= 1.000000 -0.000000 0.000011 -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) = -1298.97768887 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 0.12746764D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094143 -0.001146811 -0.002566343 2 6 -0.000060419 -0.000341692 0.000077024 3 6 0.000230498 0.000598727 0.000021302 4 6 0.000027476 0.000141953 -0.000145700 5 6 -0.000187542 -0.000293106 -0.000029463 6 6 -0.000207144 0.002067327 0.002357458 7 1 0.000023855 0.000003815 -0.000008690 8 1 0.000044480 -0.000016418 -0.000004583 9 1 0.000032712 -0.000030255 -0.000015160 10 1 0.000054440 -0.000044333 0.000066759 11 1 0.000031907 0.000017779 0.000014596 12 1 -0.000176949 -0.000484984 0.000017675 13 6 0.000159518 0.000928404 -0.001183806 14 1 -0.000904709 0.000938982 0.000512403 15 1 0.001261903 -0.000675678 0.001523103 16 1 -0.000539900 -0.001344944 -0.000746353 17 6 -0.000210127 -0.001070815 -0.003448548 18 1 0.002175846 -0.000589221 0.002471814 19 1 -0.001618885 0.001217514 0.000881298 20 1 -0.000066454 -0.000019800 0.000142275 21 6 -0.000107504 -0.001126379 0.000296955 22 1 0.000464281 0.000451321 -0.000795386 23 1 -0.000299183 0.000104964 -0.000028814 24 1 -0.000232293 0.000280682 0.000330432 25 6 -0.000204714 0.000128241 -0.000062188 26 1 0.000056791 0.000038111 0.000109139 27 1 0.000037997 0.000024011 -0.000062686 28 6 -0.000028439 0.000026473 0.000053222 29 1 -0.000051539 0.000093453 0.000002475 30 1 -0.000035841 -0.000011037 0.000032149 31 6 0.000009907 0.000082165 0.000070802 32 1 -0.000008501 -0.000012894 -0.000000175 33 6 -0.000229492 0.000138144 -0.000045173 34 6 0.000428142 -0.000115313 -0.000196033 35 1 -0.000319902 -0.000274605 0.000203320 36 1 0.000062150 0.000418949 0.000482192 37 1 0.000055592 -0.000023290 -0.000358842 38 6 -0.000049474 -0.000045434 0.000117448 39 1 -0.000001949 -0.000011451 -0.000011924 40 1 0.000013672 -0.000033092 -0.000017089 41 6 -0.000046442 -0.000171686 -0.000031890 42 1 -0.000007759 -0.000004153 -0.000018083 43 1 -0.000011740 0.000018326 -0.000003372 44 6 0.000020724 0.000017479 0.000086034 45 6 0.000063999 -0.000072383 -0.000020452 46 1 -0.000003625 0.000005136 -0.000025700 47 6 0.000393020 0.000203720 0.000809610 48 1 -0.000508849 -0.001029558 -0.000092067 49 1 0.000759314 0.000031281 -0.000512500 50 1 -0.000734072 0.000821236 -0.000076861 51 6 0.000156451 -0.000065663 -0.000359375 52 1 0.000040080 0.000047669 -0.000001959 53 1 0.000025783 0.000035169 0.000086801 54 17 0.000093934 -0.000006035 -0.000060198 55 7 -0.000673713 0.001717230 0.001883607 56 1 0.000414571 -0.002489156 -0.000935813 57 1 0.000789943 0.001195190 -0.000950254 58 1 -0.000102463 -0.000343820 0.000501999 59 1 -0.000393507 0.000100555 -0.000336411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448548 RMS 0.000694941 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 = 0.16586 NET REACTION COORDINATE UP TO THIS POINT = 22.21526 # 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 -0.533304 -2.583660 -0.990486 2 6 0 -3.063878 0.429446 0.620691 3 6 0 -3.324495 -0.870725 0.822454 4 6 0 -2.575729 -1.627616 1.892974 5 6 0 -1.646091 -2.725668 1.326379 6 6 0 -0.725437 -2.161402 0.281528 7 1 0 -2.347937 0.904274 1.290745 8 1 0 -1.977001 -0.924572 2.481750 9 1 0 -3.275692 -2.105974 2.588901 10 1 0 -1.076889 -3.145124 2.168326 11 1 0 -2.239668 -3.548953 0.923119 12 1 0 -0.254431 -1.213860 0.556114 13 6 0 0.310359 -1.781810 -1.944488 14 1 0 1.088151 -2.390308 -2.417058 15 1 0 -0.312675 -1.406543 -2.760844 16 1 0 0.781989 -0.923940 -1.464770 17 6 0 -1.167968 -3.805994 -1.590583 18 1 0 -1.857807 -3.506368 -2.381872 19 1 0 -0.420384 -4.442519 -2.069858 20 1 0 -1.721941 -4.409059 -0.871224 21 6 0 -4.327172 -1.676159 0.043430 22 1 0 -5.062712 -2.125109 0.718484 23 1 0 -4.878226 -1.079772 -0.683118 24 1 0 -3.852625 -2.502976 -0.495893 25 6 0 -3.622444 1.336744 -0.432428 26 1 0 -4.120442 0.762938 -1.218055 27 1 0 -4.391076 1.988029 0.003047 28 6 0 -2.529438 2.215954 -1.081188 29 1 0 -1.708981 1.572844 -1.411658 30 1 0 -2.951820 2.669448 -1.985654 31 6 0 -0.863688 3.318411 0.475056 32 1 0 -0.634001 4.193560 1.084214 33 6 0 -2.029939 3.327157 -0.189922 34 6 0 -2.950453 4.512824 -0.081358 35 1 0 -3.947728 4.221356 0.264015 36 1 0 -2.563840 5.263603 0.609447 37 1 0 -3.084630 4.987793 -1.060076 38 6 0 0.193474 2.254729 0.511733 39 1 0 0.252983 1.858674 1.535118 40 1 0 -0.065963 1.409171 -0.131597 41 6 0 1.576866 2.802632 0.104096 42 1 0 1.567820 3.028666 -0.965679 43 1 0 1.739324 3.755241 0.623615 44 6 0 2.722937 1.880729 0.435648 45 6 0 3.344861 1.194310 -0.543323 46 1 0 2.991938 1.312224 -1.565139 47 6 0 3.126258 1.856412 1.881753 48 1 0 3.593507 2.811524 2.151366 49 1 0 2.248812 1.750648 2.528112 50 1 0 3.828085 1.059570 2.135725 51 6 0 4.557748 0.371876 -0.381350 52 1 0 5.322756 0.603419 -1.121319 53 1 0 4.992813 0.388083 0.613776 54 17 0 4.265312 -1.444200 -0.728279 55 7 0 2.091354 -3.307020 0.659403 56 1 0 2.334214 -4.216119 0.264040 57 1 0 2.762226 -2.591909 0.304986 58 1 0 2.151759 -3.359864 1.675760 59 1 0 1.107114 -3.037232 0.371298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308428 0.1682518 0.1118854 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.4131802467 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000009 0.000024 0.000013 Rot= 1.000000 -0.000002 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) = -1298.97772515 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 0.12312384D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049336 0.000790111 0.001881383 2 6 -0.000155884 0.000568227 -0.000409778 3 6 -0.000408873 -0.001507060 -0.000161486 4 6 -0.000095737 0.000087448 0.000080086 5 6 0.000059616 0.000286759 -0.000091248 6 6 0.000352154 -0.001267883 -0.001864577 7 1 0.000203185 0.000228076 0.000354341 8 1 -0.000011660 0.000023952 0.000051207 9 1 -0.000020476 0.000040960 0.000014365 10 1 -0.000034311 0.000077785 -0.000066488 11 1 -0.000023180 0.000041198 -0.000021173 12 1 -0.000111161 -0.000092018 -0.000099051 13 6 -0.000182730 -0.000991048 0.000792709 14 1 0.000628291 -0.000657767 -0.000465775 15 1 -0.000821742 0.000428965 -0.000992021 16 1 0.000452894 0.001043860 0.000553398 17 6 -0.000139017 0.000567074 0.002868790 18 1 -0.001576597 0.000437223 -0.001805462 19 1 0.001362942 -0.001118310 -0.000693436 20 1 0.000253583 0.000057592 -0.000267378 21 6 0.000194591 0.001133820 -0.000210851 22 1 -0.000255601 -0.000328565 0.000774657 23 1 0.000250367 0.000056687 -0.000191980 24 1 0.000183487 -0.000268536 -0.000235083 25 6 -0.000097685 -0.000017316 -0.000001313 26 1 -0.000013089 0.000040790 0.000022749 27 1 0.000036354 -0.000035235 -0.000007944 28 6 -0.000289996 0.000496186 0.000122955 29 1 0.000212295 -0.000317155 -0.000111386 30 1 0.000045864 0.000056635 0.000066534 31 6 -0.000092091 0.000102417 0.000105705 32 1 -0.000090529 -0.000172351 -0.000090220 33 6 -0.000019660 0.000056069 0.000026632 34 6 0.000311774 0.000109021 -0.000368465 35 1 -0.000097984 -0.000132454 0.000052155 36 1 -0.000036013 0.000302681 0.000226211 37 1 -0.000040092 -0.000152874 0.000153904 38 6 -0.000101999 -0.000048064 0.000114448 39 1 0.000023226 -0.000000881 -0.000006015 40 1 -0.000001348 -0.000004358 -0.000012052 41 6 -0.000072071 -0.000167291 -0.000067660 42 1 0.000006360 0.000006581 0.000027064 43 1 0.000008787 -0.000006178 -0.000021929 44 6 0.000050068 -0.000001635 0.000073975 45 6 0.000113145 -0.000012517 -0.000053398 46 1 -0.000007597 -0.000000742 0.000019104 47 6 0.000330406 0.000064689 0.000676356 48 1 -0.000379257 -0.000840869 -0.000076266 49 1 0.000605989 0.000142080 -0.000511628 50 1 -0.000666027 0.000627714 -0.000023205 51 6 0.000207012 0.000100004 -0.000217098 52 1 -0.000135449 -0.000098914 0.000081705 53 1 -0.000014870 -0.000002191 -0.000056309 54 17 0.000149421 0.000020731 -0.000138027 55 7 0.001059576 -0.000121921 -0.000091764 56 1 -0.000359721 0.001180663 0.000487539 57 1 -0.000676204 -0.000883817 0.000508257 58 1 0.000033880 0.000140668 -0.000702665 59 1 -0.000057279 -0.000068715 -0.000003097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868790 RMS 0.000524546 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 = 0.15956 NET REACTION COORDINATE UP TO THIS POINT = 22.37482 # 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 -0.533970 -2.583246 -0.989550 2 6 0 -3.064476 0.429776 0.619837 3 6 0 -3.324061 -0.871809 0.820084 4 6 0 -2.575866 -1.626894 1.891730 5 6 0 -1.646531 -2.725497 1.325502 6 6 0 -0.724465 -2.165008 0.280278 7 1 0 -2.351095 0.906226 1.293898 8 1 0 -1.977554 -0.923085 2.480144 9 1 0 -3.276055 -2.104467 2.588033 10 1 0 -1.078284 -3.144848 2.167810 11 1 0 -2.241680 -3.547972 0.922916 12 1 0 -0.255171 -1.217140 0.554538 13 6 0 0.310914 -1.784290 -1.944796 14 1 0 1.089381 -2.395900 -2.416360 15 1 0 -0.313054 -1.410838 -2.764629 16 1 0 0.782624 -0.922638 -1.466720 17 6 0 -1.167715 -3.806876 -1.587327 18 1 0 -1.859353 -3.513837 -2.387169 19 1 0 -0.413758 -4.447061 -2.062987 20 1 0 -1.719765 -4.410751 -0.868964 21 6 0 -4.327492 -1.673038 0.041515 22 1 0 -5.059241 -2.126090 0.721754 23 1 0 -4.879041 -1.074398 -0.683017 24 1 0 -3.853722 -2.498873 -0.502201 25 6 0 -3.623431 1.338194 -0.432325 26 1 0 -4.121721 0.765925 -1.218640 27 1 0 -4.391834 1.988914 0.004316 28 6 0 -2.530917 2.218488 -1.080728 29 1 0 -1.711426 1.574155 -1.414061 30 1 0 -2.954498 2.674441 -1.983347 31 6 0 -0.864987 3.316909 0.478180 32 1 0 -0.636797 4.189954 1.089650 33 6 0 -2.030399 3.327622 -0.187988 34 6 0 -2.949110 4.514999 -0.081530 35 1 0 -3.955221 4.220844 0.234679 36 1 0 -2.577038 5.253846 0.629750 37 1 0 -3.058869 5.006361 -1.055607 38 6 0 0.192089 2.252996 0.513870 39 1 0 0.253204 1.858004 1.537464 40 1 0 -0.068952 1.407064 -0.128424 41 6 0 1.575343 2.799730 0.103257 42 1 0 1.564966 3.023121 -0.967075 43 1 0 1.738118 3.753977 0.619879 44 6 0 2.723187 1.879777 0.435388 45 6 0 3.345872 1.194551 -0.544139 46 1 0 2.991135 1.312359 -1.565195 47 6 0 3.125180 1.855390 1.881869 48 1 0 3.573028 2.815890 2.158772 49 1 0 2.249710 1.729633 2.525250 50 1 0 3.839896 1.071566 2.133071 51 6 0 4.559455 0.372528 -0.385279 52 1 0 5.320587 0.602600 -1.128412 53 1 0 4.998464 0.389651 0.607592 54 17 0 4.266345 -1.443949 -0.729305 55 7 0 2.092943 -3.304272 0.664164 56 1 0 2.334955 -4.212706 0.269884 57 1 0 2.763428 -2.590827 0.311136 58 1 0 2.151483 -3.356461 1.679515 59 1 0 1.108017 -3.036357 0.373289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308765 0.1681945 0.1118682 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.3358298860 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000068 -0.000004 0.000021 Rot= 1.000000 0.000008 0.000015 -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) = -1298.97775114 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11866190D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194974 -0.001000620 -0.001502110 2 6 0.000221878 0.000312048 0.000383206 3 6 0.000236206 0.000781013 0.000110368 4 6 0.000046468 -0.000022346 -0.000127512 5 6 -0.000194373 -0.000192857 0.000030678 6 6 -0.000329556 0.000785514 0.001395419 7 1 -0.000315680 -0.000267236 -0.000384031 8 1 -0.000021613 -0.000009807 -0.000039402 9 1 0.000024802 -0.000042418 -0.000026883 10 1 0.000047472 -0.000050106 0.000034699 11 1 0.000004972 -0.000039726 0.000021331 12 1 0.000233728 0.000254274 0.000118648 13 6 0.000045520 0.000157595 -0.000206163 14 1 -0.000124294 0.000088702 0.000100555 15 1 0.000129035 -0.000106320 0.000227504 16 1 -0.000106221 -0.000230586 -0.000115534 17 6 0.000450752 -0.000630604 -0.001762134 18 1 0.000836249 -0.000276537 0.000936177 19 1 -0.000797679 0.000744515 0.000389166 20 1 -0.000318507 -0.000097211 0.000353156 21 6 -0.000412593 -0.000799182 0.000069073 22 1 0.000340158 0.000347281 -0.000603846 23 1 0.000001793 -0.000117530 0.000186089 24 1 -0.000160474 0.000099910 0.000106445 25 6 0.000001778 0.000033771 0.000124233 26 1 -0.000040120 -0.000056154 -0.000042190 27 1 0.000011559 -0.000020584 0.000039844 28 6 0.000040435 0.000018568 -0.000140391 29 1 -0.000104561 0.000129040 0.000050798 30 1 0.000038424 -0.000014968 -0.000009674 31 6 -0.000116892 -0.000216593 0.000039011 32 1 0.000103389 0.000223281 0.000129927 33 6 -0.000002895 0.000129112 -0.000045366 34 6 0.000175279 0.000105502 -0.000485463 35 1 -0.000060015 -0.000027653 0.000126767 36 1 0.000022216 0.000288534 0.000246689 37 1 -0.000012344 -0.000335648 0.000268274 38 6 -0.000060441 -0.000117395 0.000047939 39 1 0.000008874 -0.000028845 0.000022452 40 1 0.000007043 0.000007715 0.000025003 41 6 -0.000073575 -0.000042138 -0.000016560 42 1 -0.000004855 0.000001398 0.000033537 43 1 -0.000004146 -0.000063402 -0.000034957 44 6 0.000031079 -0.000012572 0.000011788 45 6 -0.000013326 0.000038475 0.000106019 46 1 -0.000011778 0.000006790 -0.000089172 47 6 -0.000105259 0.000004547 -0.000121741 48 1 0.000057796 0.000058722 -0.000019824 49 1 -0.000140231 0.000058366 -0.000026614 50 1 0.000076846 -0.000235484 0.000102808 51 6 -0.000254894 -0.000027522 -0.000139804 52 1 0.000295700 0.000103082 -0.000255572 53 1 0.000077800 0.000041432 0.000267673 54 17 0.000079396 -0.000021017 -0.000074850 55 7 -0.000697729 -0.000094920 -0.000519187 56 1 0.000091169 0.000251640 0.000150943 57 1 0.000026559 -0.000017076 -0.000045184 58 1 0.000011789 0.000069979 0.000272366 59 1 0.000512912 0.000074250 0.000305576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762134 RMS 0.000326789 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 = 0.15832 NET REACTION COORDINATE UP TO THIS POINT = 22.53314 # 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 -0.531911 -2.588972 -0.990531 2 6 0 -3.066038 0.432773 0.620831 3 6 0 -3.324409 -0.868994 0.819365 4 6 0 -2.576692 -1.625512 1.890643 5 6 0 -1.647657 -2.724456 1.325167 6 6 0 -0.726399 -2.163186 0.279331 7 1 0 -2.353305 0.908105 1.294552 8 1 0 -1.978458 -0.922198 2.479639 9 1 0 -3.277419 -2.103303 2.586207 10 1 0 -1.079026 -3.143501 2.167491 11 1 0 -2.242286 -3.547492 0.922942 12 1 0 -0.258962 -1.212835 0.549986 13 6 0 0.311896 -1.790883 -1.947684 14 1 0 1.091923 -2.402694 -2.416029 15 1 0 -0.312391 -1.421913 -2.768953 16 1 0 0.781046 -0.926913 -1.472193 17 6 0 -1.161833 -3.815779 -1.585273 18 1 0 -1.852295 -3.525935 -2.383916 19 1 0 -0.408644 -4.452841 -2.058469 20 1 0 -1.715061 -4.417561 -0.864409 21 6 0 -4.325327 -1.673201 0.038055 22 1 0 -5.057543 -2.127113 0.713973 23 1 0 -4.877648 -1.074884 -0.685823 24 1 0 -3.849529 -2.496396 -0.505734 25 6 0 -3.624591 1.341548 -0.430963 26 1 0 -4.124261 0.769765 -1.216908 27 1 0 -4.391927 1.992863 0.006802 28 6 0 -2.531629 2.221507 -1.079668 29 1 0 -1.712699 1.577437 -1.413309 30 1 0 -2.954655 2.678702 -1.981839 31 6 0 -0.865671 3.315364 0.482042 32 1 0 -0.635883 4.187977 1.094446 33 6 0 -2.030055 3.329282 -0.185770 34 6 0 -2.946662 4.518616 -0.079529 35 1 0 -3.953628 4.226075 0.234770 36 1 0 -2.574948 5.256279 0.632820 37 1 0 -3.054257 5.010736 -1.052619 38 6 0 0.190598 2.250424 0.516665 39 1 0 0.253209 1.856405 1.540452 40 1 0 -0.071817 1.403982 -0.124386 41 6 0 1.573171 2.796810 0.102606 42 1 0 1.560667 3.018628 -0.968059 43 1 0 1.736528 3.751995 0.617539 44 6 0 2.722103 1.878093 0.434029 45 6 0 3.346383 1.195141 -0.546240 46 1 0 2.992178 1.314070 -1.567460 47 6 0 3.121729 1.852083 1.881231 48 1 0 3.575064 2.809339 2.159017 49 1 0 2.243566 1.733234 2.521762 50 1 0 3.829635 1.063453 2.135283 51 6 0 4.560725 0.373976 -0.387917 52 1 0 5.322177 0.605056 -1.131321 53 1 0 4.999660 0.391898 0.605362 54 17 0 4.268217 -1.442719 -0.730675 55 7 0 2.089533 -3.298929 0.667863 56 1 0 2.331291 -4.208483 0.278029 57 1 0 2.761817 -2.588761 0.312052 58 1 0 2.149112 -3.345771 1.683926 59 1 0 1.106680 -3.028933 0.378408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308168 0.1681803 0.1118490 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.2199902559 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000045 -0.000017 0.000080 Rot= 1.000000 0.000024 0.000018 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97778126 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 0.11808729D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175472 0.000646029 0.001243228 2 6 -0.000085277 0.000082450 -0.000165476 3 6 -0.000127943 -0.000399900 -0.000147098 4 6 -0.000094701 0.000071747 0.000039424 5 6 -0.000020538 0.000149323 -0.000127302 6 6 0.000231751 -0.000609993 -0.001454863 7 1 0.000099597 0.000092197 0.000127255 8 1 0.000010576 -0.000011685 0.000024334 9 1 -0.000018650 0.000026223 0.000024192 10 1 0.000018089 0.000008519 0.000019003 11 1 -0.000004983 0.000005760 -0.000012768 12 1 -0.000015402 -0.000050829 0.000000262 13 6 -0.000065326 -0.000191361 -0.000014800 14 1 -0.000022406 0.000094397 -0.000002880 15 1 0.000068739 -0.000041727 0.000075365 16 1 0.000008115 -0.000023393 -0.000025327 17 6 -0.000584204 0.000030459 0.000870883 18 1 -0.000221739 0.000159932 -0.000248614 19 1 0.000656602 -0.000656008 -0.000342333 20 1 0.000195547 0.000088505 -0.000188994 21 6 0.000187150 0.000760397 -0.000125674 22 1 -0.000303514 -0.000220090 0.000400558 23 1 0.000053200 0.000022267 -0.000076419 24 1 0.000208899 -0.000327481 -0.000190109 25 6 -0.000093081 0.000156157 0.000022863 26 1 0.000011312 -0.000002817 -0.000000483 27 1 0.000015688 -0.000021467 -0.000023042 28 6 -0.000159545 0.000163253 0.000072561 29 1 0.000091329 -0.000097391 -0.000051040 30 1 -0.000032944 -0.000039875 -0.000018297 31 6 0.000071928 0.000088377 0.000143652 32 1 -0.000004815 -0.000051832 -0.000038636 33 6 -0.000089307 0.000229070 0.000003518 34 6 0.000250109 -0.000250524 -0.000217969 35 1 -0.000186163 -0.000092118 0.000172733 36 1 0.000146018 0.000343190 0.000357793 37 1 -0.000021977 -0.000143040 -0.000175377 38 6 -0.000067915 -0.000002169 -0.000014462 39 1 0.000033255 -0.000037624 0.000045099 40 1 -0.000026301 0.000028425 -0.000002560 41 6 -0.000090627 0.000006258 -0.000005316 42 1 -0.000009061 0.000008541 0.000060225 43 1 -0.000011014 -0.000105355 -0.000054981 44 6 0.000060161 -0.000122790 -0.000084858 45 6 -0.000051347 0.000102507 0.000117953 46 1 -0.000018926 0.000001412 -0.000010875 47 6 -0.000309453 -0.000046182 -0.000298639 48 1 0.000190172 0.000273212 -0.000028296 49 1 -0.000214231 -0.000001567 0.000147729 50 1 0.000287215 -0.000404641 0.000060898 51 6 0.000022381 0.000107262 -0.000027499 52 1 -0.000016034 -0.000035967 0.000012497 53 1 0.000018649 0.000034379 0.000066837 54 17 0.000069226 -0.000029505 -0.000078374 55 7 0.000734777 0.000527293 0.000785950 56 1 -0.000081210 -0.000383891 -0.000105720 57 1 -0.000000792 0.000126363 -0.000077996 58 1 0.000041689 -0.000031705 -0.000134282 59 1 -0.000557277 -0.000000978 -0.000323453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454863 RMS 0.000259678 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 = 0.16567 NET REACTION COORDINATE UP TO THIS POINT = 22.69881 # 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 -0.533443 -2.589100 -0.990576 2 6 0 -3.066761 0.433341 0.620466 3 6 0 -3.324779 -0.868492 0.818175 4 6 0 -2.577338 -1.624711 1.889753 5 6 0 -1.648068 -2.723504 1.323524 6 6 0 -0.727214 -2.164882 0.275609 7 1 0 -2.356008 0.909350 1.296865 8 1 0 -1.979375 -0.921570 2.479281 9 1 0 -3.278487 -2.102457 2.584993 10 1 0 -1.078309 -3.141429 2.165722 11 1 0 -2.243336 -3.546976 0.923028 12 1 0 -0.261829 -1.213601 0.545379 13 6 0 0.310617 -1.793434 -1.949063 14 1 0 1.092226 -2.404614 -2.414814 15 1 0 -0.311818 -1.428604 -2.772265 16 1 0 0.777821 -0.928331 -1.476196 17 6 0 -1.158991 -3.820963 -1.582363 18 1 0 -1.846312 -3.537519 -2.387152 19 1 0 -0.397904 -4.463233 -2.047435 20 1 0 -1.711082 -4.420901 -0.860497 21 6 0 -4.323889 -1.671646 0.035218 22 1 0 -5.053531 -2.136119 0.711742 23 1 0 -4.879723 -1.071771 -0.685017 24 1 0 -3.842965 -2.490348 -0.515803 25 6 0 -3.625585 1.343796 -0.430027 26 1 0 -4.126425 0.773574 -1.216201 27 1 0 -4.391849 1.995770 0.008933 28 6 0 -2.532386 2.223305 -1.078515 29 1 0 -1.713967 1.578840 -1.412989 30 1 0 -2.955956 2.680802 -1.980311 31 6 0 -0.865411 3.315407 0.483661 32 1 0 -0.634783 4.187344 1.096298 33 6 0 -2.029568 3.330649 -0.184514 34 6 0 -2.945205 4.520156 -0.077050 35 1 0 -3.944463 4.231555 0.263330 36 1 0 -2.559827 5.268447 0.616899 37 1 0 -3.073661 4.997573 -1.054476 38 6 0 0.189565 2.249232 0.517895 39 1 0 0.252808 1.855143 1.541735 40 1 0 -0.074677 1.402719 -0.122536 41 6 0 1.571855 2.795068 0.102149 42 1 0 1.557883 3.016411 -0.968591 43 1 0 1.735594 3.750365 0.616649 44 6 0 2.720840 1.876478 0.433025 45 6 0 3.346536 1.195354 -0.547498 46 1 0 2.993722 1.315500 -1.569031 47 6 0 3.119348 1.848561 1.880454 48 1 0 3.595428 2.797092 2.153253 49 1 0 2.237575 1.753121 2.521058 50 1 0 3.808643 1.043297 2.138262 51 6 0 4.560958 0.374766 -0.388021 52 1 0 5.322574 0.605288 -1.130583 53 1 0 4.998817 0.392955 0.605543 54 17 0 4.269022 -1.442503 -0.731526 55 7 0 2.092409 -3.293816 0.672335 56 1 0 2.331645 -4.212328 0.296305 57 1 0 2.764583 -2.586706 0.305396 58 1 0 2.149566 -3.326653 1.688997 59 1 0 1.106600 -3.029507 0.374336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308467 0.1681743 0.1118442 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.2473088321 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000054 -0.000084 0.000087 Rot= 1.000000 0.000029 -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) = -1298.97777394 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12115424D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513051 -0.001965015 -0.002749205 2 6 0.000009731 0.000686250 0.000243132 3 6 -0.000000651 -0.000050679 0.000111805 4 6 0.000075852 0.000016366 -0.000192788 5 6 -0.000103587 -0.000193959 -0.000005369 6 6 -0.000620026 0.001283226 0.002633607 7 1 -0.000077425 -0.000129923 -0.000219443 8 1 -0.000000613 0.000003453 -0.000041176 9 1 0.000059896 -0.000049367 -0.000024047 10 1 -0.000007392 -0.000032222 -0.000032014 11 1 0.000013016 -0.000014585 0.000035876 12 1 0.000154916 0.000166644 0.000100808 13 6 -0.000043698 -0.000536947 -0.000051917 14 1 0.000086335 -0.000184263 0.000025461 15 1 -0.000358352 0.000226733 -0.000337170 16 1 0.000251668 0.000596125 0.000300497 17 6 0.001831772 -0.001078565 -0.000882996 18 1 0.000224173 -0.000173367 0.000201017 19 1 -0.001525385 0.001413011 0.000679568 20 1 -0.000408991 -0.000058517 0.000166518 21 6 -0.000344560 -0.001468660 -0.000088188 22 1 0.000934245 0.000703396 -0.000914969 23 1 -0.000001516 -0.000119045 0.000165821 24 1 -0.000600092 0.000702326 0.000556803 25 6 -0.000074837 0.000088076 0.000183108 26 1 -0.000009722 -0.000058092 -0.000047588 27 1 0.000059707 -0.000111801 -0.000014184 28 6 -0.000070695 0.000176823 0.000002517 29 1 0.000049218 -0.000055353 -0.000021904 30 1 0.000039080 -0.000013185 0.000005899 31 6 0.000030356 -0.000108883 0.000026553 32 1 0.000036868 0.000088151 0.000001424 33 6 -0.000046571 0.000090930 -0.000028495 34 6 0.000404354 -0.000088945 0.000020866 35 1 -0.000460731 -0.000199496 0.000136888 36 1 0.000138335 0.000290632 0.000317370 37 1 -0.000057747 0.000011444 -0.000314953 38 6 -0.000098211 -0.000063932 -0.000009001 39 1 0.000024033 0.000014105 -0.000012426 40 1 0.000045795 0.000112531 0.000015710 41 6 -0.000109435 -0.000048827 -0.000039296 42 1 0.000041636 0.000027933 0.000066692 43 1 0.000023179 -0.000052697 -0.000034226 44 6 -0.000085422 -0.000128560 -0.000139402 45 6 -0.000035550 0.000069873 0.000062590 46 1 -0.000027281 -0.000010912 -0.000011890 47 6 -0.000123628 -0.000230799 0.000162132 48 1 -0.000023196 -0.000202969 -0.000045023 49 1 0.000278221 0.000066855 -0.000076597 50 1 -0.000066303 0.000191019 -0.000037285 51 6 -0.000326509 -0.000027376 0.000075671 52 1 0.000255961 0.000073867 -0.000229600 53 1 0.000066035 -0.000004124 0.000194386 54 17 0.000133659 0.000006080 -0.000107190 55 7 -0.001050929 -0.000376506 -0.001486662 56 1 0.000018225 0.001497217 0.000514906 57 1 -0.000479061 -0.000825719 0.000486124 58 1 -0.000003006 0.000211113 -0.000120299 59 1 0.001441805 -0.000150886 0.000821552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749205 RMS 0.000532537 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 = 0.17604 NET REACTION COORDINATE UP TO THIS POINT = 22.87485 # 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 -0.530066 -2.593981 -0.991667 2 6 0 -3.068058 0.435039 0.621506 3 6 0 -3.324184 -0.868714 0.816706 4 6 0 -2.577175 -1.624846 1.888477 5 6 0 -1.648319 -2.723840 1.323373 6 6 0 -0.727956 -2.162371 0.277392 7 1 0 -2.356687 0.910208 1.297112 8 1 0 -1.978807 -0.921597 2.477388 9 1 0 -3.278087 -2.102253 2.584013 10 1 0 -1.079704 -3.142725 2.165603 11 1 0 -2.242766 -3.546960 0.921386 12 1 0 -0.263266 -1.209640 0.545096 13 6 0 0.310964 -1.795421 -1.950635 14 1 0 1.096609 -2.404819 -2.413415 15 1 0 -0.314740 -1.436037 -2.776249 16 1 0 0.773228 -0.923551 -1.479424 17 6 0 -1.156630 -3.823308 -1.581095 18 1 0 -1.844379 -3.539569 -2.385826 19 1 0 -0.402739 -4.459792 -2.048960 20 1 0 -1.712463 -4.423208 -0.861437 21 6 0 -4.323456 -1.671728 0.033404 22 1 0 -5.050672 -2.129470 0.709015 23 1 0 -4.879604 -1.071473 -0.686368 24 1 0 -3.847439 -2.489731 -0.514632 25 6 0 -3.626389 1.344742 -0.429552 26 1 0 -4.126338 0.773828 -1.215778 27 1 0 -4.393003 1.996183 0.008338 28 6 0 -2.532824 2.223960 -1.077888 29 1 0 -1.714621 1.578075 -1.412014 30 1 0 -2.955763 2.681101 -1.980074 31 6 0 -0.865350 3.315964 0.483637 32 1 0 -0.633963 4.188668 1.094845 33 6 0 -2.029724 3.331325 -0.184267 34 6 0 -2.945484 4.520532 -0.075492 35 1 0 -3.936977 4.235374 0.295328 36 1 0 -2.544122 5.282213 0.596807 37 1 0 -3.099088 4.979871 -1.059376 38 6 0 0.189048 2.249467 0.517679 39 1 0 0.252316 1.854136 1.541015 40 1 0 -0.075113 1.404126 -0.124067 41 6 0 1.571541 2.795017 0.102868 42 1 0 1.558544 3.018394 -0.967339 43 1 0 1.736243 3.749273 0.618937 44 6 0 2.719453 1.875196 0.433055 45 6 0 3.345793 1.195091 -0.547675 46 1 0 2.993497 1.315575 -1.569236 47 6 0 3.120813 1.846743 1.879749 48 1 0 3.625076 2.783558 2.142788 49 1 0 2.241146 1.780137 2.525600 50 1 0 3.790038 1.025145 2.139336 51 6 0 4.560212 0.374692 -0.387132 52 1 0 5.323647 0.606361 -1.128173 53 1 0 4.996189 0.392194 0.607476 54 17 0 4.269266 -1.442213 -0.731824 55 7 0 2.090695 -3.291202 0.672641 56 1 0 2.332897 -4.203543 0.293534 57 1 0 2.763486 -2.585661 0.313246 58 1 0 2.148939 -3.325406 1.689033 59 1 0 1.109578 -3.023558 0.380956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308498 0.1681729 0.1118390 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.2760043312 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000008 0.000114 0.000021 Rot= 1.000000 0.000014 -0.000012 0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97776693 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 0.12627905D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530091 0.002183459 0.003291988 2 6 -0.000147788 -0.000899954 0.000009230 3 6 0.000239843 0.001228200 -0.000107377 4 6 -0.000071678 -0.000032972 0.000025312 5 6 -0.000067527 0.000254473 -0.000018279 6 6 0.000689792 -0.001253314 -0.003025935 7 1 -0.000006506 0.000018971 0.000058475 8 1 -0.000015699 0.000011098 0.000021261 9 1 -0.000072189 0.000009595 0.000053745 10 1 0.000077146 -0.000038220 0.000106880 11 1 -0.000056414 -0.000046480 -0.000047141 12 1 -0.000103850 -0.000192911 -0.000067131 13 6 0.000107944 0.000439350 -0.000314471 14 1 -0.000119507 0.000256730 0.000018278 15 1 0.000457403 -0.000192937 0.000460707 16 1 -0.000409629 -0.000909851 -0.000347645 17 6 -0.001857484 0.000444861 -0.000054445 18 1 0.000131720 0.000203986 0.000364381 19 1 0.001702015 -0.001625998 -0.000837345 20 1 0.000141541 0.000025812 0.000186379 21 6 0.000251503 0.001869786 -0.000446150 22 1 -0.001259188 -0.000817165 0.001030416 23 1 0.000160666 -0.000067305 0.000077887 24 1 0.000709746 -0.001149367 -0.000728612 25 6 0.000003835 0.000016797 0.000058124 26 1 -0.000016454 -0.000061299 -0.000045510 27 1 -0.000150413 0.000129538 0.000072802 28 6 0.000115123 -0.000195430 -0.000028677 29 1 -0.000169693 0.000214427 0.000101171 30 1 0.000025431 -0.000002707 -0.000006295 31 6 -0.000023048 -0.000006625 -0.000088443 32 1 0.000055584 0.000072243 0.000043896 33 6 0.000030077 0.000085149 0.000016112 34 6 -0.000308557 0.000453117 0.000150235 35 1 0.000591327 0.000128249 -0.000309330 36 1 -0.000327607 -0.000348635 -0.000308269 37 1 0.000036045 -0.000167524 0.000596990 38 6 -0.000005850 -0.000004236 -0.000051009 39 1 -0.000009169 -0.000013830 0.000018383 40 1 0.000008144 0.000000239 0.000013274 41 6 -0.000013450 0.000002576 0.000059637 42 1 -0.000004574 0.000000382 -0.000016203 43 1 -0.000000371 -0.000009193 0.000007843 44 6 -0.000073147 -0.000130578 -0.000173976 45 6 -0.000106440 -0.000019571 0.000044348 46 1 -0.000021119 0.000000406 -0.000082772 47 6 0.000476148 -0.000103673 -0.000012962 48 1 -0.000126927 -0.000185118 0.000034368 49 1 -0.000102495 -0.000002016 -0.000005620 50 1 -0.000100728 0.000178831 0.000065662 51 6 -0.000031465 -0.000008763 0.000018305 52 1 0.000016716 0.000013483 -0.000022080 53 1 0.000051629 0.000038164 0.000073688 54 17 0.000124802 0.000013393 -0.000100928 55 7 0.000700334 0.000952708 0.002073734 56 1 0.000140735 -0.001501788 -0.000507813 57 1 0.000628128 0.000930231 -0.000768560 58 1 0.000002032 -0.000354359 0.000130359 59 1 -0.001366352 0.000165562 -0.000760894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291988 RMS 0.000611142 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 = 0.16380 NET REACTION COORDINATE UP TO THIS POINT = 23.03865 # 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 -0.532889 -2.591173 -0.990901 2 6 0 -3.068046 0.434651 0.620802 3 6 0 -3.325805 -0.866526 0.817966 4 6 0 -2.577940 -1.624446 1.888411 5 6 0 -1.649305 -2.723575 1.322331 6 6 0 -0.728176 -2.164770 0.274459 7 1 0 -2.356339 0.909867 1.295968 8 1 0 -1.979429 -0.921715 2.477837 9 1 0 -3.279009 -2.102196 2.583779 10 1 0 -1.080014 -3.142323 2.164550 11 1 0 -2.244497 -3.546975 0.921342 12 1 0 -0.264625 -1.212639 0.543925 13 6 0 0.310550 -1.795888 -1.950834 14 1 0 1.096126 -2.405405 -2.412286 15 1 0 -0.311062 -1.435555 -2.776488 16 1 0 0.772591 -0.928375 -1.478512 17 6 0 -1.156327 -3.825570 -1.582157 18 1 0 -1.840065 -3.542203 -2.387488 19 1 0 -0.394958 -4.469040 -2.043754 20 1 0 -1.712538 -4.422276 -0.858852 21 6 0 -4.323308 -1.671271 0.032498 22 1 0 -5.053417 -2.138727 0.705951 23 1 0 -4.879263 -1.072344 -0.686741 24 1 0 -3.840425 -2.487838 -0.519672 25 6 0 -3.626981 1.344700 -0.429685 26 1 0 -4.126318 0.773593 -1.216197 27 1 0 -4.394079 1.996171 0.008157 28 6 0 -2.532923 2.223767 -1.077159 29 1 0 -1.714135 1.578924 -1.408376 30 1 0 -2.953440 2.680296 -1.980685 31 6 0 -0.864955 3.316584 0.482965 32 1 0 -0.631545 4.190350 1.092880 33 6 0 -2.029853 3.332150 -0.184259 34 6 0 -2.946627 4.520343 -0.073728 35 1 0 -3.929479 4.234437 0.315859 36 1 0 -2.538296 5.289744 0.583742 37 1 0 -3.119756 4.968873 -1.058996 38 6 0 0.188867 2.249362 0.517092 39 1 0 0.251249 1.852524 1.540034 40 1 0 -0.074639 1.404966 -0.125858 41 6 0 1.571701 2.795136 0.104184 42 1 0 1.559368 3.021900 -0.965193 43 1 0 1.737030 3.747504 0.623330 44 6 0 2.718837 1.874024 0.432655 45 6 0 3.344800 1.194433 -0.548318 46 1 0 2.992861 1.314824 -1.570107 47 6 0 3.122933 1.845646 1.879087 48 1 0 3.659504 2.767713 2.132046 49 1 0 2.242729 1.814852 2.528007 50 1 0 3.765802 1.004607 2.144834 51 6 0 4.559892 0.375165 -0.386195 52 1 0 5.325143 0.608272 -1.125381 53 1 0 4.993453 0.392902 0.609729 54 17 0 4.270567 -1.442045 -0.732508 55 7 0 2.092304 -3.289128 0.676160 56 1 0 2.336310 -4.206346 0.303326 57 1 0 2.763820 -2.582106 0.307767 58 1 0 2.150572 -3.318539 1.692045 59 1 0 1.106810 -3.027216 0.377277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308581 0.1681236 0.1118173 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.1591547554 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000123 -0.000129 0.000073 Rot= 1.000000 0.000016 0.000004 -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) = -1298.97776881 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 0.13035797D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000599756 -0.002256329 -0.003093041 2 6 -0.000038029 0.001139441 0.000025667 3 6 -0.000332750 -0.001593365 -0.000119398 4 6 -0.000041786 0.000155751 -0.000061607 5 6 -0.000048199 -0.000200984 -0.000164242 6 6 -0.000732265 0.000946131 0.002521301 7 1 0.000063371 0.000058538 0.000044577 8 1 0.000012647 -0.000003464 0.000025480 9 1 0.000051432 0.000007634 -0.000024359 10 1 -0.000020692 0.000038954 -0.000061125 11 1 0.000004825 0.000058180 0.000065013 12 1 0.000191324 0.000247281 0.000007804 13 6 -0.000150398 -0.000808575 0.000226647 14 1 -0.000002556 -0.000172934 0.000028044 15 1 -0.000387215 0.000204581 -0.000372619 16 1 0.000476897 0.000923706 0.000327656 17 6 0.001807311 -0.000881402 0.001028190 18 1 -0.000554655 -0.000006105 -0.000727232 19 1 -0.001288167 0.001223194 0.000671170 20 1 0.000127493 0.000207718 -0.000509710 21 6 0.000175561 -0.001402322 0.000429231 22 1 0.000929812 0.000676588 -0.000626718 23 1 -0.000337447 0.000378762 -0.000342008 24 1 -0.000452240 0.000664785 0.000559055 25 6 -0.000038227 0.000151561 0.000018226 26 1 -0.000034811 -0.000005389 -0.000043108 27 1 0.000007514 -0.000045221 0.000003854 28 6 -0.000111807 0.000343132 0.000249968 29 1 0.000248636 -0.000271619 -0.000171953 30 1 -0.000076153 -0.000012105 -0.000013672 31 6 0.000044786 0.000299144 -0.000009841 32 1 -0.000095533 -0.000217043 -0.000136806 33 6 0.000149521 0.000047202 0.000014520 34 6 -0.000169473 -0.000030093 -0.000306244 35 1 -0.000141137 0.000048950 -0.000017242 36 1 -0.000018635 0.000051947 0.000132740 37 1 0.000199855 -0.000107501 0.000408254 38 6 0.000017790 0.000087523 0.000030144 39 1 -0.000010425 0.000011652 -0.000021023 40 1 -0.000031667 -0.000084452 -0.000042328 41 6 0.000041326 -0.000003558 0.000108140 42 1 -0.000009748 -0.000014024 -0.000098974 43 1 -0.000009783 0.000084954 0.000027218 44 6 -0.000090760 -0.000005585 0.000089489 45 6 0.000052127 -0.000170021 -0.000159347 46 1 0.000002676 -0.000012276 -0.000011807 47 6 0.000267189 0.000005490 0.000297234 48 1 -0.000312805 -0.000352761 -0.000015351 49 1 0.000354687 -0.000076653 -0.000300604 50 1 -0.000249484 0.000319894 -0.000006628 51 6 -0.000016438 0.000044793 0.000041117 52 1 -0.000152684 -0.000089071 0.000083366 53 1 0.000008530 -0.000018276 -0.000061065 54 17 0.000169392 0.000060586 -0.000114246 55 7 -0.000427055 0.000602520 -0.001647993 56 1 -0.000066010 0.000487793 0.000111870 57 1 -0.000567016 -0.000692340 0.000432558 58 1 -0.000114529 0.000163138 0.000605875 59 1 0.001126118 -0.000208055 0.000665881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003093041 RMS 0.000547129 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 = 0.15989 NET REACTION COORDINATE UP TO THIS POINT = 23.19853 # 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 -0.529859 -2.597475 -0.992727 2 6 0 -3.070609 0.437015 0.622336 3 6 0 -3.325275 -0.867244 0.815481 4 6 0 -2.578564 -1.623857 1.887196 5 6 0 -1.650199 -2.723147 1.321560 6 6 0 -0.729985 -2.163396 0.274249 7 1 0 -2.360449 0.912485 1.299399 8 1 0 -1.980378 -0.920998 2.476847 9 1 0 -3.279928 -2.101372 2.582360 10 1 0 -1.080816 -3.141967 2.163563 11 1 0 -2.245804 -3.546148 0.920697 12 1 0 -0.267127 -1.208809 0.539304 13 6 0 0.311267 -1.799985 -1.951862 14 1 0 1.099448 -2.408677 -2.410767 15 1 0 -0.312132 -1.444211 -2.780078 16 1 0 0.770431 -0.926198 -1.482147 17 6 0 -1.152415 -3.830117 -1.579620 18 1 0 -1.836578 -3.551312 -2.390625 19 1 0 -0.393798 -4.469600 -2.040067 20 1 0 -1.710488 -4.427009 -0.860191 21 6 0 -4.321650 -1.671506 0.029630 22 1 0 -5.046857 -2.138633 0.704295 23 1 0 -4.882722 -1.069528 -0.686221 24 1 0 -3.840330 -2.484725 -0.523831 25 6 0 -3.628596 1.347317 -0.428360 26 1 0 -4.128771 0.776732 -1.214884 27 1 0 -4.395036 1.999369 0.009749 28 6 0 -2.533937 2.225650 -1.076224 29 1 0 -1.715896 1.579714 -1.409327 30 1 0 -2.955801 2.682386 -1.979159 31 6 0 -0.864320 3.318446 0.482404 32 1 0 -0.631235 4.191313 1.092707 33 6 0 -2.030065 3.333156 -0.183205 34 6 0 -2.947825 4.520117 -0.069838 35 1 0 -3.931080 4.234225 0.317072 36 1 0 -2.540172 5.286261 0.590904 37 1 0 -3.119205 4.973497 -1.051560 38 6 0 0.189000 2.250835 0.515868 39 1 0 0.250316 1.852217 1.538272 40 1 0 -0.075078 1.407356 -0.128318 41 6 0 1.572579 2.796037 0.104777 42 1 0 1.561022 3.024630 -0.964327 43 1 0 1.738484 3.747320 0.625784 44 6 0 2.718534 1.873148 0.432282 45 6 0 3.343492 1.193234 -0.548855 46 1 0 2.991687 1.313450 -1.570713 47 6 0 3.123757 1.843580 1.878564 48 1 0 3.686789 2.751502 2.125240 49 1 0 2.243213 1.842367 2.527456 50 1 0 3.741817 0.985551 2.150023 51 6 0 4.558481 0.374541 -0.385712 52 1 0 5.323557 0.607409 -1.124446 53 1 0 4.991556 0.392600 0.610267 54 17 0 4.270651 -1.442668 -0.733206 55 7 0 2.093069 -3.283520 0.677896 56 1 0 2.335381 -4.204362 0.312099 57 1 0 2.765158 -2.580451 0.306831 58 1 0 2.150604 -3.303848 1.695946 59 1 0 1.110277 -3.022207 0.380876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308276 0.1681054 0.1117907 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2035.0782556189 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000031 0.000104 0.000083 Rot= 1.000000 0.000005 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) = -1298.97778359 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 0.13258808D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521304 0.001675046 0.002584738 2 6 -0.000108921 -0.000733993 0.000071067 3 6 0.000179212 0.001025339 0.000056714 4 6 -0.000012166 -0.000031308 0.000011071 5 6 -0.000040261 0.000146016 0.000045730 6 6 0.000533837 -0.000729045 -0.002107913 7 1 -0.000096753 -0.000079955 -0.000029072 8 1 -0.000001268 -0.000006796 -0.000030738 9 1 -0.000023124 0.000015395 0.000001262 10 1 -0.000009641 -0.000016713 0.000016373 11 1 0.000034415 -0.000026428 -0.000035465 12 1 -0.000167769 -0.000312332 -0.000005297 13 6 0.000300070 0.000335414 -0.000359852 14 1 -0.000024213 0.000147168 -0.000040463 15 1 0.000205025 -0.000108557 0.000243553 16 1 -0.000296759 -0.000676121 -0.000213174 17 6 -0.001203605 0.000119108 -0.001253571 18 1 0.000620669 0.000000100 0.000906671 19 1 0.000863011 -0.000880981 -0.000421761 20 1 -0.000156661 -0.000169285 0.000469240 21 6 -0.000399487 0.001089778 -0.000466089 22 1 -0.000323361 -0.000207967 0.000262970 23 1 0.000481514 -0.000495490 0.000396454 24 1 0.000191832 -0.000415014 -0.000356413 25 6 -0.000095493 0.000062220 0.000055548 26 1 0.000025116 0.000007535 0.000024886 27 1 0.000007191 -0.000005537 -0.000027106 28 6 -0.000024222 -0.000060183 -0.000003013 29 1 -0.000041054 -0.000003657 0.000016464 30 1 0.000018502 0.000039299 0.000038407 31 6 -0.000042498 -0.000104533 -0.000082921 32 1 -0.000006736 0.000086134 0.000057459 33 6 -0.000001835 0.000068339 -0.000042574 34 6 0.000197355 -0.000104864 0.000236095 35 1 -0.000405713 -0.000205729 0.000133833 36 1 0.000093684 0.000355310 0.000416944 37 1 0.000087542 0.000139081 -0.000534848 38 6 0.000048765 -0.000046544 -0.000028767 39 1 0.000000344 0.000040995 -0.000025213 40 1 0.000043464 -0.000006790 -0.000007889 41 6 0.000033713 -0.000009208 -0.000012422 42 1 0.000003236 -0.000008400 -0.000027043 43 1 0.000006605 0.000080910 0.000022234 44 6 -0.000175074 0.000111535 0.000110737 45 6 0.000000474 -0.000171651 -0.000225170 46 1 0.000013613 0.000003077 0.000000147 47 6 0.000165429 -0.000093361 0.000369976 48 1 -0.000325895 -0.000355787 -0.000027389 49 1 0.000362724 -0.000105233 -0.000194226 50 1 -0.000210268 0.000458187 -0.000107832 51 6 -0.000122298 -0.000130363 0.000012891 52 1 0.000109457 0.000058039 -0.000090294 53 1 0.000019103 -0.000021725 0.000069383 54 17 0.000197270 0.000021277 -0.000102239 55 7 0.000651673 -0.000438484 0.001283569 56 1 -0.000148432 0.000771683 0.000271088 57 1 0.000027544 -0.000065955 -0.000130626 58 1 -0.000032877 -0.000121293 -0.000964594 59 1 -0.000504700 0.000092298 -0.000231528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002584738 RMS 0.000433332 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 = 0.15755 NET REACTION COORDINATE UP TO THIS POINT = 23.35608 # 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 -0.531136 -2.597144 -0.991736 2 6 0 -3.071195 0.437373 0.621995 3 6 0 -3.326087 -0.865261 0.815590 4 6 0 -2.579131 -1.623343 1.886302 5 6 0 -1.651293 -2.722945 1.320050 6 6 0 -0.730573 -2.164571 0.271533 7 1 0 -2.362599 0.913145 1.300206 8 1 0 -1.980342 -0.920916 2.475755 9 1 0 -3.280810 -2.100455 2.581388 10 1 0 -1.082177 -3.142104 2.162004 11 1 0 -2.247027 -3.545946 0.919373 12 1 0 -0.271324 -1.209658 0.537220 13 6 0 0.311384 -1.803557 -1.954252 14 1 0 1.098685 -2.413575 -2.412036 15 1 0 -0.310894 -1.449191 -2.782462 16 1 0 0.771245 -0.932141 -1.485688 17 6 0 -1.148562 -3.837329 -1.578041 18 1 0 -1.830253 -3.561108 -2.386830 19 1 0 -0.384900 -4.479898 -2.033090 20 1 0 -1.705480 -4.431829 -0.853347 21 6 0 -4.320891 -1.669467 0.026769 22 1 0 -5.046525 -2.140599 0.699261 23 1 0 -4.879338 -1.068973 -0.688712 24 1 0 -3.837407 -2.480834 -0.529877 25 6 0 -3.630178 1.348653 -0.427420 26 1 0 -4.131120 0.779277 -1.213965 27 1 0 -4.395995 2.000250 0.011987 28 6 0 -2.536555 2.227601 -1.075725 29 1 0 -1.719570 1.582070 -1.411974 30 1 0 -2.960384 2.686918 -1.976502 31 6 0 -0.864684 3.317943 0.483248 32 1 0 -0.631709 4.189801 1.095448 33 6 0 -2.031224 3.333506 -0.181222 34 6 0 -2.947444 4.522004 -0.065766 35 1 0 -3.939916 4.234543 0.294752 36 1 0 -2.550331 5.274522 0.616968 37 1 0 -3.095069 4.993372 -1.043324 38 6 0 0.189165 2.250983 0.514428 39 1 0 0.250873 1.850850 1.536221 40 1 0 -0.074492 1.408738 -0.131271 41 6 0 1.572860 2.796562 0.104472 42 1 0 1.562017 3.026268 -0.964316 43 1 0 1.739274 3.747187 0.626459 44 6 0 2.717843 1.872397 0.431562 45 6 0 3.342371 1.192276 -0.549817 46 1 0 2.990935 1.312761 -1.571797 47 6 0 3.123870 1.840559 1.877610 48 1 0 3.698998 2.739775 2.122561 49 1 0 2.245700 1.851787 2.526899 50 1 0 3.729647 0.975475 2.149452 51 6 0 4.558006 0.374286 -0.386008 52 1 0 5.324467 0.609223 -1.123927 53 1 0 4.989767 0.392745 0.610991 54 17 0 4.272399 -1.442963 -0.734272 55 7 0 2.093718 -3.277441 0.683163 56 1 0 2.336558 -4.195254 0.317626 57 1 0 2.765593 -2.575122 0.310814 58 1 0 2.151473 -3.297959 1.698804 59 1 0 1.109338 -3.017718 0.383771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2308202 0.1680511 0.1117585 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.9883172024 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000079 -0.000024 0.000091 Rot= 1.000000 0.000003 0.000020 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97779637 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12930684D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577409 -0.001980403 -0.002530956 2 6 -0.000012809 0.000864651 0.000091756 3 6 -0.000115326 -0.000877832 -0.000246493 4 6 -0.000030448 0.000074032 -0.000131681 5 6 -0.000072215 -0.000039082 -0.000116082 6 6 -0.000729897 0.000397481 0.001799261 7 1 0.000068804 0.000010906 -0.000022857 8 1 0.000014717 0.000003405 0.000038067 9 1 0.000032276 -0.000034401 0.000018966 10 1 0.000050379 0.000000372 0.000012898 11 1 -0.000036312 0.000006174 0.000021325 12 1 0.000257105 0.000414256 0.000029571 13 6 -0.000255698 -0.000663143 0.000234026 14 1 0.000038568 -0.000138330 0.000008977 15 1 -0.000212837 0.000189880 -0.000205206 16 1 0.000257430 0.000620594 0.000188194 17 6 0.001302636 -0.000243505 0.001767360 18 1 -0.000803418 0.000129571 -0.000987260 19 1 -0.000517596 0.000610626 0.000272737 20 1 0.000180318 0.000255042 -0.000500797 21 6 0.000600219 -0.000521946 0.000288858 22 1 -0.000042409 0.000043913 -0.000028549 23 1 -0.000497527 0.000529235 -0.000425010 24 1 0.000013597 0.000012388 0.000225432 25 6 0.000046054 0.000030343 0.000067431 26 1 -0.000051216 -0.000106212 -0.000080240 27 1 -0.000063862 0.000042559 0.000062850 28 6 -0.000036675 0.000247030 0.000032063 29 1 0.000026373 0.000024576 0.000013293 30 1 0.000039935 -0.000026456 0.000011210 31 6 -0.000173236 0.000035032 0.000006064 32 1 -0.000041793 -0.000028972 -0.000030737 33 6 0.000037966 0.000133314 0.000137562 34 6 0.000508515 -0.000063686 -0.000001132 35 1 -0.000474923 -0.000309770 0.000165072 36 1 0.000049739 0.000338936 0.000269841 37 1 0.000034459 0.000043808 -0.000339215 38 6 0.000076486 -0.000028918 0.000019678 39 1 -0.000022597 -0.000010903 -0.000026978 40 1 0.000001368 -0.000113978 -0.000046142 41 6 0.000052071 -0.000034159 0.000006933 42 1 -0.000000499 -0.000000856 -0.000079447 43 1 -0.000010766 0.000090625 0.000061502 44 6 -0.000099170 0.000029361 -0.000065437 45 6 0.000053035 -0.000140875 -0.000202923 46 1 0.000028611 0.000007598 0.000020663 47 6 0.000093836 -0.000136770 -0.000385786 48 1 0.000091265 0.000375506 0.000089206 49 1 -0.000537611 -0.000076224 0.000347193 50 1 0.000314092 -0.000212620 0.000066771 51 6 0.000252429 0.000066675 -0.000072485 52 1 -0.000301298 -0.000124887 0.000275701 53 1 -0.000053938 -0.000050054 -0.000199820 54 17 0.000191113 0.000083631 -0.000097144 55 7 -0.000950969 0.001569690 -0.000516916 56 1 0.000365569 -0.001417605 -0.000480394 57 1 0.000042356 0.000180212 -0.000094861 58 1 -0.000023650 -0.000058071 0.001038370 59 1 0.000469963 -0.000021761 0.000225713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530956 RMS 0.000454857 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 = 0.16449 NET REACTION COORDINATE UP TO THIS POINT = 23.52058 # 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 -0.528732 -2.602301 -0.993581 2 6 0 -3.072156 0.439286 0.623169 3 6 0 -3.325833 -0.865214 0.814206 4 6 0 -2.579465 -1.623215 1.885460 5 6 0 -1.651913 -2.722820 1.319553 6 6 0 -0.732016 -2.163843 0.271458 7 1 0 -2.363230 0.914016 1.301201 8 1 0 -1.980763 -0.921001 2.475410 9 1 0 -3.281076 -2.100611 2.580562 10 1 0 -1.082110 -3.141948 2.161242 11 1 0 -2.247824 -3.545826 0.919049 12 1 0 -0.273363 -1.205812 0.533302 13 6 0 0.311650 -1.806853 -1.954831 14 1 0 1.099669 -2.417191 -2.412364 15 1 0 -0.312036 -1.453640 -2.783838 16 1 0 0.771180 -0.931847 -1.487899 17 6 0 -1.146338 -3.839189 -1.575242 18 1 0 -1.830208 -3.567938 -2.389958 19 1 0 -0.383687 -4.479195 -2.030121 20 1 0 -1.703120 -4.434383 -0.852975 21 6 0 -4.319579 -1.670153 0.025280 22 1 0 -5.044966 -2.144374 0.697087 23 1 0 -4.882604 -1.067300 -0.688475 24 1 0 -3.833869 -2.479559 -0.532100 25 6 0 -3.630554 1.350232 -0.426455 26 1 0 -4.132806 0.780729 -1.212503 27 1 0 -4.395697 2.002200 0.014265 28 6 0 -2.537523 2.229994 -1.075163 29 1 0 -1.720710 1.586202 -1.413087 30 1 0 -2.962383 2.690720 -1.974672 31 6 0 -0.865110 3.317303 0.485220 32 1 0 -0.632241 4.187703 1.099850 33 6 0 -2.031704 3.334209 -0.179044 34 6 0 -2.946498 4.523296 -0.064955 35 1 0 -3.951685 4.231146 0.257562 36 1 0 -2.567883 5.260040 0.646227 37 1 0 -3.061101 5.016263 -1.038127 38 6 0 0.189319 2.250398 0.513749 39 1 0 0.251733 1.848403 1.534806 40 1 0 -0.074472 1.408912 -0.133174 41 6 0 1.572997 2.796533 0.104067 42 1 0 1.562071 3.026200 -0.964726 43 1 0 1.739032 3.747136 0.626021 44 6 0 2.718244 1.872391 0.430893 45 6 0 3.342542 1.192187 -0.550573 46 1 0 2.991381 1.313219 -1.572591 47 6 0 3.122610 1.839587 1.877411 48 1 0 3.680848 2.746575 2.128796 49 1 0 2.242388 1.833109 2.524161 50 1 0 3.741786 0.984171 2.147282 51 6 0 4.558017 0.374087 -0.387124 52 1 0 5.323111 0.607949 -1.125640 53 1 0 4.990940 0.392538 0.608960 54 17 0 4.272639 -1.443204 -0.735221 55 7 0 2.092640 -3.273535 0.685608 56 1 0 2.335895 -4.199252 0.327594 57 1 0 2.765193 -2.572628 0.308878 58 1 0 2.149573 -3.286301 1.704177 59 1 0 1.109760 -3.013989 0.384490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307788 0.1680497 0.1117460 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.8768308762 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000053 0.000049 0.000009 Rot= 1.000000 -0.000004 0.000024 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97780140 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 0.12495796D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517325 0.001945049 0.002763969 2 6 -0.000159789 -0.000770325 -0.000204664 3 6 0.000023954 0.000418118 0.000139009 4 6 -0.000061518 0.000061713 0.000069452 5 6 0.000024483 0.000105544 0.000023801 6 6 0.000624727 -0.000387623 -0.002108128 7 1 0.000120294 0.000106837 0.000162008 8 1 -0.000007757 -0.000011637 -0.000023374 9 1 -0.000014694 0.000051749 -0.000036270 10 1 -0.000050337 0.000010558 -0.000002782 11 1 0.000023271 0.000007258 -0.000005497 12 1 -0.000232681 -0.000612619 -0.000067038 13 6 0.000444867 0.000187456 -0.000480259 14 1 -0.000106998 0.000263430 0.000016992 15 1 0.000182361 -0.000077331 0.000212163 16 1 -0.000322365 -0.000627900 -0.000178551 17 6 -0.001180240 -0.000539317 -0.001639602 18 1 0.000913119 -0.000063045 0.001255415 19 1 0.000483969 -0.000605715 -0.000295076 20 1 -0.000143252 -0.000057132 0.000274730 21 6 -0.000661167 0.000367890 -0.000430304 22 1 0.000391928 0.000246932 -0.000163515 23 1 0.000531317 -0.000552171 0.000421315 24 1 -0.000151220 0.000082040 -0.000023965 25 6 -0.000205229 0.000213248 0.000076350 26 1 0.000078462 0.000042871 0.000041926 27 1 -0.000010934 -0.000037163 -0.000083790 28 6 -0.000249799 0.000362937 0.000154348 29 1 0.000258742 -0.000304293 -0.000117271 30 1 -0.000013918 -0.000007621 -0.000016866 31 6 -0.000027911 -0.000014954 0.000177500 32 1 -0.000072944 -0.000108543 -0.000105717 33 6 0.000180173 -0.000008065 0.000122654 34 6 -0.000045363 0.000585890 -0.000298992 35 1 0.000180966 0.000036227 -0.000010310 36 1 -0.000164687 0.000015560 -0.000155949 37 1 -0.000007618 -0.000361616 0.000576141 38 6 -0.000032331 -0.000074618 0.000022623 39 1 -0.000052410 0.000024854 -0.000048969 40 1 0.000003354 -0.000009787 -0.000008451 41 6 -0.000006330 -0.000100071 -0.000044043 42 1 0.000012729 0.000016104 -0.000079823 43 1 0.000003046 0.000115736 0.000089589 44 6 -0.000088031 -0.000003869 0.000052942 45 6 0.000065152 -0.000058366 -0.000145733 46 1 0.000013121 -0.000002519 0.000028906 47 6 -0.000487216 -0.000220397 -0.000543265 48 1 0.000398433 0.000842181 0.000127103 49 1 -0.000516951 -0.000103001 0.000393750 50 1 0.000477457 -0.000525983 0.000049324 51 6 -0.000053863 -0.000128993 -0.000088588 52 1 0.000082973 0.000068881 -0.000048468 53 1 -0.000001072 -0.000024305 0.000033328 54 17 0.000122023 0.000024474 -0.000071183 55 7 0.001023348 -0.001323101 0.000671248 56 1 -0.000531916 0.002268032 0.000683905 57 1 -0.000177355 -0.000563095 0.000133208 58 1 -0.000125435 0.000011909 -0.001279355 59 1 -0.000183610 -0.000198301 0.000032100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763969 RMS 0.000498414 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 = 0.16865 NET REACTION COORDINATE UP TO THIS POINT = 23.68923 # 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 -0.530172 -2.600913 -0.992013 2 6 0 -3.071505 0.438724 0.622097 3 6 0 -3.325637 -0.864758 0.813903 4 6 0 -2.579669 -1.622391 1.885335 5 6 0 -1.651966 -2.722194 1.319435 6 6 0 -0.731759 -2.164482 0.270032 7 1 0 -2.363689 0.914499 1.301902 8 1 0 -1.981105 -0.920111 2.475193 9 1 0 -3.281773 -2.099491 2.579967 10 1 0 -1.082503 -3.140917 2.161416 11 1 0 -2.248126 -3.545278 0.919536 12 1 0 -0.273792 -1.208789 0.533335 13 6 0 0.310787 -1.808051 -1.956288 14 1 0 1.097828 -2.417833 -2.414687 15 1 0 -0.312995 -1.454716 -2.783971 16 1 0 0.770373 -0.935152 -1.489308 17 6 0 -1.144287 -3.844434 -1.574908 18 1 0 -1.827444 -3.572344 -2.383864 19 1 0 -0.379042 -4.484646 -2.028971 20 1 0 -1.699050 -4.439239 -0.849865 21 6 0 -4.319315 -1.668804 0.023875 22 1 0 -5.044548 -2.138861 0.695575 23 1 0 -4.877966 -1.067786 -0.691793 24 1 0 -3.835666 -2.479447 -0.531278 25 6 0 -3.631114 1.351734 -0.425774 26 1 0 -4.132819 0.783448 -1.212516 27 1 0 -4.396364 2.002710 0.015471 28 6 0 -2.538179 2.232081 -1.074371 29 1 0 -1.722093 1.586260 -1.414231 30 1 0 -2.963747 2.693648 -1.973169 31 6 0 -0.865115 3.316757 0.487180 32 1 0 -0.632974 4.185510 1.103544 33 6 0 -2.031195 3.335244 -0.177561 34 6 0 -2.945676 4.524719 -0.064472 35 1 0 -3.954647 4.230020 0.243001 36 1 0 -2.576971 5.256715 0.656444 37 1 0 -3.048275 5.023381 -1.034914 38 6 0 0.188851 2.249433 0.513417 39 1 0 0.251531 1.845924 1.533818 40 1 0 -0.076051 1.409007 -0.134575 41 6 0 1.572553 2.795530 0.103450 42 1 0 1.561526 3.024635 -0.965476 43 1 0 1.738336 3.746459 0.624913 44 6 0 2.718363 1.871850 0.430556 45 6 0 3.343243 1.192265 -0.551036 46 1 0 2.991955 1.314188 -1.572871 47 6 0 3.119420 1.838825 1.877596 48 1 0 3.641399 2.766135 2.140794 49 1 0 2.235801 1.791618 2.520967 50 1 0 3.770618 1.003895 2.141642 51 6 0 4.558858 0.373770 -0.389311 52 1 0 5.322816 0.608055 -1.129415 53 1 0 4.993847 0.392604 0.605897 54 17 0 4.273173 -1.443456 -0.735565 55 7 0 2.093411 -3.271731 0.688139 56 1 0 2.334820 -4.189110 0.323208 57 1 0 2.766054 -2.570849 0.315537 58 1 0 2.150320 -3.291075 1.703799 59 1 0 1.109464 -3.012953 0.388441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307604 0.1680396 0.1117381 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.8799344808 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000063 -0.000018 0.000029 Rot= 1.000000 0.000001 0.000012 -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) = -1298.97782792 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11967842D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402874 -0.001842497 -0.002029198 2 6 0.000072855 0.000742072 0.000255624 3 6 -0.000009377 -0.000113511 -0.000254217 4 6 0.000047939 -0.000060545 -0.000154318 5 6 -0.000042760 -0.000033780 -0.000085060 6 6 -0.000703674 -0.000116702 0.001343280 7 1 -0.000139055 -0.000158684 -0.000221810 8 1 -0.000001881 0.000016162 0.000012302 9 1 0.000006999 -0.000025359 0.000034038 10 1 0.000039490 -0.000013919 0.000003343 11 1 0.000004632 -0.000010367 0.000004204 12 1 0.000294150 0.000687949 0.000087190 13 6 -0.000219027 -0.000379027 0.000228855 14 1 0.000069154 -0.000140662 0.000034757 15 1 -0.000179380 0.000142557 -0.000173891 16 1 0.000179633 0.000392170 0.000094604 17 6 0.001227141 0.000283052 0.001537708 18 1 -0.000779357 0.000173218 -0.001029796 19 1 -0.000240413 0.000321714 0.000096845 20 1 0.000005285 0.000053142 -0.000082076 21 6 0.000510896 0.000491355 0.000109406 22 1 -0.000594956 -0.000345822 0.000421992 23 1 -0.000252466 0.000317060 -0.000264720 24 1 0.000313227 -0.000516981 -0.000231112 25 6 0.000264371 -0.000010493 0.000069377 26 1 -0.000083000 -0.000104902 -0.000133801 27 1 -0.000079458 0.000030852 0.000095409 28 6 0.000208691 -0.000178105 -0.000133977 29 1 -0.000237756 0.000301411 0.000141816 30 1 0.000013350 -0.000010762 -0.000004188 31 6 -0.000056993 -0.000212389 0.000071891 32 1 0.000077209 0.000148112 0.000052003 33 6 0.000050432 -0.000088222 0.000090608 34 6 -0.000146461 0.000097629 0.000071818 35 1 0.000074626 0.000073786 0.000063019 36 1 0.000072080 0.000013361 -0.000099023 37 1 -0.000094198 0.000015342 0.000001195 38 6 -0.000051445 -0.000133669 0.000023030 39 1 -0.000040194 0.000044099 -0.000051849 40 1 0.000029410 0.000039610 0.000025448 41 6 -0.000040642 -0.000152882 -0.000018001 42 1 0.000005317 0.000016658 -0.000070070 43 1 0.000000988 0.000085610 0.000063523 44 6 -0.000079182 0.000052812 0.000082288 45 6 0.000119355 -0.000069152 -0.000099596 46 1 -0.000006694 -0.000013352 -0.000001566 47 6 -0.000196031 -0.000033014 0.000402772 48 1 -0.000176725 -0.000314063 -0.000109907 49 1 0.000389948 -0.000013227 -0.000106028 50 1 -0.000115799 0.000299395 -0.000130177 51 6 0.000168765 0.000045613 -0.000184852 52 1 -0.000092779 -0.000040100 0.000102648 53 1 -0.000020431 -0.000010504 -0.000015365 54 17 0.000086526 0.000028683 -0.000077576 55 7 -0.001115998 0.001979362 -0.000070839 56 1 0.000651573 -0.002198729 -0.000649369 57 1 0.000132272 0.000407528 -0.000255108 58 1 0.000047279 -0.000146781 0.001074842 59 1 0.000229665 0.000187885 0.000041656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198729 RMS 0.000434170 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 = 0.16527 NET REACTION COORDINATE UP TO THIS POINT = 23.85450 # 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 -0.528197 -2.605147 -0.993582 2 6 0 -3.072439 0.441012 0.622942 3 6 0 -3.325797 -0.863726 0.812999 4 6 0 -2.579723 -1.622367 1.884091 5 6 0 -1.652459 -2.722537 1.318854 6 6 0 -0.732638 -2.164943 0.269892 7 1 0 -2.363188 0.914956 1.300694 8 1 0 -1.980881 -0.920239 2.474009 9 1 0 -3.281747 -2.098977 2.579213 10 1 0 -1.082696 -3.140689 2.160985 11 1 0 -2.248210 -3.546144 0.919510 12 1 0 -0.275757 -1.205316 0.530694 13 6 0 0.311109 -1.810171 -1.956401 14 1 0 1.100009 -2.419237 -2.413769 15 1 0 -0.313507 -1.458115 -2.785056 16 1 0 0.769181 -0.934766 -1.489967 17 6 0 -1.143724 -3.844618 -1.572947 18 1 0 -1.827143 -3.573718 -2.387112 19 1 0 -0.380852 -4.485606 -2.027341 20 1 0 -1.700567 -4.438015 -0.847954 21 6 0 -4.319197 -1.667840 0.023075 22 1 0 -5.046118 -2.141406 0.694490 23 1 0 -4.878229 -1.066170 -0.692869 24 1 0 -3.832975 -2.478684 -0.533827 25 6 0 -3.630839 1.352343 -0.426219 26 1 0 -4.131902 0.782932 -1.213051 27 1 0 -4.396931 2.003001 0.014172 28 6 0 -2.538148 2.232933 -1.074216 29 1 0 -1.721486 1.589183 -1.412611 30 1 0 -2.962927 2.694346 -1.973399 31 6 0 -0.865412 3.316420 0.487822 32 1 0 -0.631092 4.186010 1.103280 33 6 0 -2.031549 3.335921 -0.177002 34 6 0 -2.945757 4.525908 -0.063383 35 1 0 -3.949605 4.233801 0.259322 36 1 0 -2.569070 5.264460 0.645638 37 1 0 -3.061920 5.015512 -1.035561 38 6 0 0.187836 2.248480 0.513786 39 1 0 0.250134 1.845132 1.534128 40 1 0 -0.077282 1.408467 -0.134279 41 6 0 1.571689 2.794156 0.103959 42 1 0 1.560876 3.023004 -0.965076 43 1 0 1.737228 3.745342 0.625025 44 6 0 2.717995 1.871023 0.431344 45 6 0 3.343725 1.192358 -0.550623 46 1 0 2.991747 1.314406 -1.572220 47 6 0 3.119675 1.838646 1.877579 48 1 0 3.603225 2.785518 2.148327 49 1 0 2.240179 1.748082 2.522743 50 1 0 3.806973 1.028999 2.130983 51 6 0 4.559767 0.373898 -0.390627 52 1 0 5.322970 0.608087 -1.131720 53 1 0 4.996087 0.392487 0.604159 54 17 0 4.273479 -1.443610 -0.736402 55 7 0 2.092959 -3.269301 0.690075 56 1 0 2.338539 -4.193796 0.331220 57 1 0 2.765373 -2.568118 0.314781 58 1 0 2.149446 -3.284002 1.707973 59 1 0 1.109604 -3.011417 0.387726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307548 0.1680167 0.1117244 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.7746235855 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000011 0.000051 0.000002 Rot= 1.000000 0.000009 -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) = -1298.97784178 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11890926D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193908 0.001364589 0.001941978 2 6 -0.000167914 -0.000936870 -0.000302017 3 6 0.000076877 0.000441634 0.000092901 4 6 -0.000074015 0.000157440 0.000021504 5 6 0.000007906 0.000064082 0.000028276 6 6 0.000606931 0.000191600 -0.001277816 7 1 0.000205087 0.000222676 0.000312688 8 1 0.000003928 -0.000020196 -0.000016847 9 1 -0.000024105 0.000000824 -0.000012119 10 1 -0.000010170 -0.000009025 0.000014733 11 1 -0.000034154 0.000002011 -0.000013388 12 1 -0.000314438 -0.000817700 -0.000186489 13 6 0.000266022 0.000054503 -0.000373375 14 1 -0.000113008 0.000152087 0.000019263 15 1 0.000155320 -0.000071145 0.000148087 16 1 -0.000159168 -0.000315889 -0.000100639 17 6 -0.001022212 -0.000700428 -0.000937479 18 1 0.000528019 -0.000154245 0.000873456 19 1 0.000273712 -0.000339724 -0.000061333 20 1 0.000134444 0.000142641 -0.000253468 21 6 -0.000035200 -0.000790140 -0.000197481 22 1 0.000525922 0.000419627 -0.000457086 23 1 -0.000055794 -0.000032576 0.000049689 24 1 -0.000376263 0.000469541 0.000427107 25 6 -0.000169776 0.000132338 -0.000052971 26 1 0.000038428 0.000025086 0.000036035 27 1 -0.000088389 0.000093922 -0.000012664 28 6 -0.000181168 0.000328647 0.000189514 29 1 0.000249735 -0.000293908 -0.000150732 30 1 -0.000023018 0.000002771 0.000003785 31 6 -0.000009288 0.000233528 0.000095607 32 1 -0.000104256 -0.000189457 -0.000134993 33 6 0.000048107 0.000174632 0.000118226 34 6 0.000364601 -0.000343102 0.000246757 35 1 -0.000552675 -0.000206811 0.000295090 36 1 0.000252963 0.000243250 0.000241287 37 1 -0.000042132 0.000313538 -0.000702872 38 6 -0.000017038 -0.000035576 0.000105665 39 1 -0.000009497 0.000008735 0.000009919 40 1 -0.000023672 -0.000081194 -0.000041856 41 6 -0.000072461 -0.000183109 0.000001428 42 1 -0.000006873 -0.000011633 -0.000047724 43 1 0.000002017 0.000060571 0.000043202 44 6 -0.000042351 0.000022860 -0.000132833 45 6 0.000097045 -0.000061849 -0.000065781 46 1 0.000002728 -0.000001065 -0.000005690 47 6 0.000496728 0.000209821 0.000682473 48 1 -0.000391988 -0.000946572 -0.000063318 49 1 0.000472351 0.000063237 -0.000352177 50 1 -0.000565763 0.000680533 0.000013838 51 6 0.000207457 0.000027451 -0.000148411 52 1 -0.000186896 -0.000058791 0.000140148 53 1 -0.000032227 -0.000042658 -0.000188040 54 17 0.000087013 0.000140270 -0.000064039 55 7 0.000786467 -0.001427648 0.000219663 56 1 -0.000561084 0.002020271 0.000578002 57 1 -0.000099082 -0.000300877 0.000005076 58 1 -0.000171598 0.000095352 -0.000701121 59 1 0.000041772 -0.000187880 0.000099362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020271 RMS 0.000408311 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 = 0.16858 NET REACTION COORDINATE UP TO THIS POINT = 24.02308 # 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 -0.529247 -2.605732 -0.992716 2 6 0 -3.072826 0.440731 0.621187 3 6 0 -3.325900 -0.863040 0.811320 4 6 0 -2.580678 -1.620827 1.883187 5 6 0 -1.653777 -2.721663 1.318081 6 6 0 -0.733965 -2.164802 0.268165 7 1 0 -2.366216 0.916699 1.302558 8 1 0 -1.981665 -0.918762 2.472848 9 1 0 -3.283341 -2.097000 2.577943 10 1 0 -1.084247 -3.140192 2.160180 11 1 0 -2.250417 -3.544675 0.918791 12 1 0 -0.277597 -1.207588 0.528886 13 6 0 0.310641 -1.813116 -1.957928 14 1 0 1.100705 -2.422135 -2.412530 15 1 0 -0.312833 -1.464302 -2.788110 16 1 0 0.766356 -0.936524 -1.493111 17 6 0 -1.140443 -3.851276 -1.572944 18 1 0 -1.823348 -3.583840 -2.385260 19 1 0 -0.372338 -4.491721 -2.023440 20 1 0 -1.695767 -4.444985 -0.848917 21 6 0 -4.318173 -1.667836 0.020407 22 1 0 -5.044249 -2.137573 0.690933 23 1 0 -4.878037 -1.066568 -0.695887 24 1 0 -3.833602 -2.478425 -0.532838 25 6 0 -3.632407 1.354509 -0.426055 26 1 0 -4.133686 0.786558 -1.213666 27 1 0 -4.398068 2.005518 0.015310 28 6 0 -2.538742 2.234817 -1.073087 29 1 0 -1.722628 1.588721 -1.412003 30 1 0 -2.962961 2.696521 -1.972373 31 6 0 -0.865001 3.317331 0.488287 32 1 0 -0.630164 4.186690 1.102801 33 6 0 -2.031225 3.337668 -0.176232 34 6 0 -2.945231 4.527166 -0.060216 35 1 0 -3.940135 4.239327 0.297245 36 1 0 -2.549725 5.279322 0.625802 37 1 0 -3.089027 4.999041 -1.038852 38 6 0 0.186441 2.247237 0.515720 39 1 0 0.247999 1.845478 1.536748 40 1 0 -0.080684 1.406481 -0.130976 41 6 0 1.570591 2.791208 0.104558 42 1 0 1.558785 3.018866 -0.964760 43 1 0 1.736249 3.743124 0.624438 44 6 0 2.718392 1.869665 0.431545 45 6 0 3.344259 1.192336 -0.551177 46 1 0 2.990238 1.314419 -1.571925 47 6 0 3.120529 1.837501 1.877903 48 1 0 3.589470 2.789020 2.152912 49 1 0 2.242708 1.731020 2.522314 50 1 0 3.819498 1.038159 2.128924 51 6 0 4.560979 0.374450 -0.394912 52 1 0 5.318883 0.606989 -1.140132 53 1 0 5.002816 0.393989 0.596429 54 17 0 4.273947 -1.443139 -0.736156 55 7 0 2.093456 -3.265360 0.693988 56 1 0 2.336914 -4.186369 0.335856 57 1 0 2.765606 -2.565348 0.316407 58 1 0 2.148916 -3.277479 1.710836 59 1 0 1.110126 -3.009697 0.391428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307212 0.1679805 0.1116991 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.6881976081 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000018 -0.000035 0.000054 Rot= 1.000000 0.000024 -0.000018 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97786399 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11904416D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065400 -0.001052039 -0.001135860 2 6 0.000070645 0.000998216 0.000348872 3 6 -0.000048382 -0.000294562 -0.000112166 4 6 0.000042350 -0.000121003 -0.000076848 5 6 -0.000076269 0.000049013 -0.000033017 6 6 -0.000414481 -0.000570143 0.000467910 7 1 -0.000235394 -0.000258748 -0.000347727 8 1 -0.000001826 0.000017234 0.000014882 9 1 0.000007681 -0.000008740 0.000024385 10 1 0.000010846 -0.000004729 -0.000005710 11 1 0.000010359 -0.000031853 -0.000005800 12 1 0.000240798 0.000642883 0.000076879 13 6 -0.000061892 -0.000206760 0.000111013 14 1 0.000011865 -0.000021314 0.000018086 15 1 -0.000078786 0.000032549 -0.000060664 16 1 0.000098592 0.000129406 0.000016731 17 6 0.001316512 0.000201291 0.000326140 18 1 -0.000198975 0.000135271 -0.000500629 19 1 -0.000571265 0.000520511 0.000210955 20 1 -0.000258963 -0.000264983 0.000491285 21 6 -0.000059628 0.001283546 -0.000252021 22 1 -0.000664976 -0.000449847 0.000643166 23 1 0.000285612 -0.000143416 0.000105996 24 1 0.000420720 -0.000707965 -0.000543020 25 6 0.000050790 0.000013549 0.000085945 26 1 -0.000015384 -0.000013092 -0.000006641 27 1 0.000074479 -0.000115805 -0.000001490 28 6 0.000140285 -0.000196885 -0.000109147 29 1 -0.000193631 0.000249990 0.000101773 30 1 0.000011658 0.000002294 -0.000005374 31 6 0.000000179 -0.000227808 -0.000081743 32 1 0.000068523 0.000103360 0.000077666 33 6 0.000016134 -0.000132631 0.000061084 34 6 -0.000098656 0.000429925 0.000367876 35 1 0.000246857 -0.000008006 -0.000152749 36 1 -0.000155365 -0.000239596 -0.000293792 37 1 -0.000016509 0.000036221 0.000162398 38 6 -0.000080688 -0.000006805 0.000044430 39 1 0.000018769 0.000033590 -0.000001296 40 1 0.000049620 0.000064323 0.000035776 41 6 -0.000047297 -0.000085396 0.000021360 42 1 0.000002458 0.000003288 -0.000021417 43 1 0.000011433 0.000026928 -0.000013821 44 6 -0.000047623 -0.000002686 0.000105335 45 6 -0.000027593 -0.000045310 -0.000014130 46 1 -0.000015001 0.000001572 -0.000108604 47 6 0.000137099 -0.000122300 0.000228257 48 1 -0.000096623 -0.000211313 0.000043513 49 1 0.000205406 0.000077039 -0.000214706 50 1 -0.000293724 0.000228823 -0.000015074 51 6 -0.000402433 -0.000097856 -0.000187426 52 1 0.000445462 0.000168249 -0.000369581 53 1 0.000123714 0.000089699 0.000430167 54 17 0.000007769 -0.000133559 -0.000108819 55 7 -0.000313554 0.001333644 0.000147127 56 1 0.000369128 -0.001116888 -0.000266736 57 1 -0.000119466 -0.000044918 0.000076922 58 1 0.000064208 -0.000067235 0.000210077 59 1 -0.000030966 0.000131777 -0.000009998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333644 RMS 0.000317760 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 = 0.16659 NET REACTION COORDINATE UP TO THIS POINT = 24.18967 # 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 -0.527426 -2.610300 -0.994244 2 6 0 -3.075945 0.444425 0.623431 3 6 0 -3.326433 -0.862064 0.809880 4 6 0 -2.581196 -1.620848 1.881304 5 6 0 -1.654848 -2.721901 1.316617 6 6 0 -0.734723 -2.166645 0.266261 7 1 0 -2.368666 0.918069 1.302995 8 1 0 -1.982097 -0.918870 2.471137 9 1 0 -3.283983 -2.096539 2.576293 10 1 0 -1.085316 -3.140052 2.158885 11 1 0 -2.251621 -3.545377 0.918339 12 1 0 -0.281680 -1.204260 0.523757 13 6 0 0.311721 -1.817956 -1.959818 14 1 0 1.104206 -2.426435 -2.411310 15 1 0 -0.311683 -1.473568 -2.792396 16 1 0 0.764855 -0.938387 -1.497295 17 6 0 -1.138600 -3.854692 -1.568922 18 1 0 -1.818605 -3.588028 -2.385567 19 1 0 -0.375001 -4.496922 -2.017633 20 1 0 -1.697108 -4.444625 -0.841292 21 6 0 -4.317430 -1.665654 0.016414 22 1 0 -5.043638 -2.143377 0.686103 23 1 0 -4.875525 -1.063512 -0.698426 24 1 0 -3.828888 -2.473918 -0.543683 25 6 0 -3.633353 1.356279 -0.425785 26 1 0 -4.132856 0.787051 -1.213314 27 1 0 -4.399969 2.006853 0.012886 28 6 0 -2.539284 2.236287 -1.072234 29 1 0 -1.723118 1.591092 -1.410373 30 1 0 -2.962732 2.698314 -1.971662 31 6 0 -0.864644 3.317357 0.488806 32 1 0 -0.628353 4.187214 1.102544 33 6 0 -2.031096 3.338854 -0.175317 34 6 0 -2.944890 4.528519 -0.056148 35 1 0 -3.929761 4.242344 0.330951 36 1 0 -2.534920 5.292420 0.608460 37 1 0 -3.114951 4.984579 -1.038704 38 6 0 0.186059 2.247091 0.517788 39 1 0 0.248231 1.848470 1.539927 40 1 0 -0.081349 1.404760 -0.126291 41 6 0 1.569944 2.789781 0.103922 42 1 0 1.556850 3.015304 -0.965934 43 1 0 1.736665 3.742899 0.621584 44 6 0 2.717955 1.868504 0.430974 45 6 0 3.344035 1.192159 -0.552426 46 1 0 2.990165 1.314945 -1.573414 47 6 0 3.118345 1.834721 1.878137 48 1 0 3.594348 2.781242 2.154735 49 1 0 2.238571 1.736575 2.519770 50 1 0 3.808348 1.030032 2.132090 51 6 0 4.561624 0.375174 -0.396341 52 1 0 5.322123 0.610153 -1.140949 53 1 0 5.001783 0.395879 0.597178 54 17 0 4.275163 -1.442930 -0.738144 55 7 0 2.094393 -3.259862 0.699576 56 1 0 2.342188 -4.185373 0.349458 57 1 0 2.766302 -2.561846 0.320781 58 1 0 2.148205 -3.265154 1.717016 59 1 0 1.110764 -3.006704 0.392737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307033 0.1679329 0.1116740 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.5065890215 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000020 0.000012 0.000139 Rot= 1.000000 0.000027 0.000012 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97786374 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 0.12337463D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173349 0.000448618 0.000681733 2 6 -0.000329508 -0.001690126 -0.000376347 3 6 0.000092554 0.001262296 -0.000001905 4 6 -0.000055904 0.000152602 -0.000061288 5 6 0.000006801 -0.000078206 -0.000047093 6 6 0.000404916 0.000915145 -0.000055968 7 1 0.000305658 0.000307153 0.000457221 8 1 -0.000001257 -0.000022064 -0.000012186 9 1 -0.000001910 -0.000029742 -0.000002825 10 1 0.000013718 -0.000014578 0.000018968 11 1 -0.000005487 0.000024174 0.000005237 12 1 -0.000280787 -0.000828578 -0.000148374 13 6 0.000042989 -0.000103326 -0.000228822 14 1 -0.000046660 0.000048700 0.000017195 15 1 0.000085018 -0.000013486 0.000110524 16 1 -0.000050418 -0.000101541 -0.000018083 17 6 -0.001262190 -0.000410076 0.000231694 18 1 -0.000121843 -0.000091521 0.000284727 19 1 0.000863245 -0.000684584 -0.000254058 20 1 0.000342866 0.000366882 -0.000676646 21 6 0.000536547 -0.001597594 -0.000006794 22 1 0.000574819 0.000528337 -0.000650205 23 1 -0.000498933 0.000340429 -0.000224904 24 1 -0.000516902 0.000741906 0.000762701 25 6 0.000024725 0.000102211 -0.000019054 26 1 -0.000058895 -0.000063864 -0.000110736 27 1 -0.000222369 0.000228940 0.000116818 28 6 -0.000058040 0.000129499 0.000161568 29 1 0.000103662 -0.000112129 -0.000049081 30 1 -0.000017924 -0.000019555 -0.000007828 31 6 -0.000009033 0.000163001 -0.000009304 32 1 -0.000015540 -0.000010652 -0.000021228 33 6 0.000075421 0.000036156 0.000091445 34 6 -0.000382745 0.000316248 0.000148798 35 1 0.000445610 0.000194360 -0.000318654 36 1 -0.000253090 -0.000417544 -0.000349640 37 1 0.000093214 -0.000080625 0.000584269 38 6 0.000080453 0.000032782 0.000054119 39 1 0.000028116 -0.000023672 0.000014073 40 1 -0.000036045 -0.000073429 -0.000071234 41 6 -0.000005655 -0.000000386 -0.000001005 42 1 -0.000000341 0.000004584 0.000048940 43 1 -0.000003903 -0.000054575 -0.000025819 44 6 -0.000012066 -0.000026423 0.000064804 45 6 0.000091814 -0.000024002 -0.000133033 46 1 0.000012723 -0.000008359 0.000073184 47 6 -0.000311051 -0.000080529 -0.000305040 48 1 0.000163113 0.000337386 -0.000006454 49 1 -0.000217706 -0.000003789 0.000138583 50 1 0.000257408 -0.000350117 0.000004844 51 6 0.000548324 0.000199180 -0.000004828 52 1 -0.000506259 -0.000230692 0.000443946 53 1 -0.000132554 -0.000075695 -0.000407877 54 17 0.000139944 0.000199345 -0.000071388 55 7 -0.000331353 -0.000713158 0.000297877 56 1 -0.000255554 0.000764916 0.000184743 57 1 0.000320418 0.000326521 -0.000364597 58 1 -0.000156247 -0.000007722 -0.000104891 59 1 0.000330747 -0.000129036 0.000149176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690126 RMS 0.000357303 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 = 0.16886 NET REACTION COORDINATE UP TO THIS POINT = 24.35853 # 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 -0.527654 -2.612524 -0.994105 2 6 0 -3.075031 0.442833 0.621375 3 6 0 -3.327161 -0.859995 0.809240 4 6 0 -2.582516 -1.619847 1.880448 5 6 0 -1.655976 -2.720881 1.315211 6 6 0 -0.736547 -2.164649 0.264810 7 1 0 -2.371000 0.918869 1.305765 8 1 0 -1.983441 -0.918618 2.471074 9 1 0 -3.285671 -2.096449 2.574532 10 1 0 -1.086363 -3.139606 2.157194 11 1 0 -2.252657 -3.543979 0.916278 12 1 0 -0.283698 -1.204806 0.521103 13 6 0 0.311461 -1.822468 -1.961963 14 1 0 1.105702 -2.431431 -2.409640 15 1 0 -0.311094 -1.482616 -2.796749 16 1 0 0.762225 -0.940357 -1.502233 17 6 0 -1.134547 -3.862049 -1.568159 18 1 0 -1.814620 -3.603749 -2.387738 19 1 0 -0.360728 -4.505225 -2.009008 20 1 0 -1.691499 -4.452120 -0.842851 21 6 0 -4.315988 -1.664876 0.013923 22 1 0 -5.040899 -2.140250 0.681200 23 1 0 -4.878487 -1.061430 -0.699404 24 1 0 -3.828695 -2.470665 -0.542950 25 6 0 -3.634458 1.358482 -0.424383 26 1 0 -4.137663 0.792234 -1.212680 27 1 0 -4.399059 2.010386 0.018834 28 6 0 -2.539572 2.237945 -1.070425 29 1 0 -1.723905 1.591766 -1.408707 30 1 0 -2.962458 2.700532 -1.969835 31 6 0 -0.863495 3.319106 0.489049 32 1 0 -0.626158 4.189183 1.102234 33 6 0 -2.030623 3.340312 -0.173690 34 6 0 -2.946092 4.527856 -0.051277 35 1 0 -3.925385 4.239605 0.345589 36 1 0 -2.533674 5.294642 0.606822 37 1 0 -3.127326 4.980093 -1.032590 38 6 0 0.186538 2.247870 0.517843 39 1 0 0.249302 1.849961 1.540282 40 1 0 -0.082172 1.404992 -0.125387 41 6 0 1.570388 2.789363 0.102680 42 1 0 1.556804 3.014448 -0.967189 43 1 0 1.738311 3.742525 0.619772 44 6 0 2.717446 1.867247 0.429704 45 6 0 3.345340 1.192574 -0.553987 46 1 0 2.993140 1.316596 -1.575368 47 6 0 3.115283 1.830369 1.877487 48 1 0 3.612903 2.767005 2.151205 49 1 0 2.231956 1.755198 2.517658 50 1 0 3.785681 1.009723 2.135441 51 6 0 4.562440 0.375687 -0.396565 52 1 0 5.321528 0.608344 -1.140785 53 1 0 5.002508 0.395915 0.596136 54 17 0 4.276024 -1.442322 -0.738975 55 7 0 2.093193 -3.254258 0.704226 56 1 0 2.337672 -4.182576 0.361810 57 1 0 2.766187 -2.559182 0.315743 58 1 0 2.146696 -3.249976 1.721923 59 1 0 1.111481 -3.002461 0.396691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306988 0.1679186 0.1116587 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.4942388240 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000037 -0.000101 0.000133 Rot= 1.000000 0.000019 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) = -1298.97786413 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 0.12421766D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294199 -0.000040522 -0.000013773 2 6 0.000256222 0.002617339 0.000462842 3 6 -0.000145136 -0.002079613 -0.000091798 4 6 -0.000060872 -0.000084837 0.000021680 5 6 -0.000115454 0.000226394 0.000013063 6 6 -0.000221314 -0.001217621 -0.000728674 7 1 -0.000247300 -0.000298964 -0.000507389 8 1 0.000001305 0.000011280 0.000026298 9 1 0.000009787 0.000049367 -0.000004209 10 1 -0.000001810 0.000012380 0.000015878 11 1 -0.000021778 -0.000027343 -0.000017895 12 1 0.000272737 0.000713759 0.000134734 13 6 0.000040791 -0.000187484 0.000011253 14 1 -0.000031419 0.000046723 0.000001142 15 1 0.000003966 0.000018809 0.000023284 16 1 0.000000445 -0.000014258 -0.000004904 17 6 0.001730964 -0.000649906 -0.000868422 18 1 0.000489031 0.000042157 0.000227125 19 1 -0.001396079 0.001068713 0.000451147 20 1 -0.000407047 -0.000312936 0.000636151 21 6 -0.000459832 0.001829448 -0.000388673 22 1 -0.000762346 -0.000555316 0.000824630 23 1 0.000546639 -0.000406304 0.000301677 24 1 0.000594436 -0.000886881 -0.000729816 25 6 -0.000247519 0.000082332 0.000042683 26 1 0.000188560 0.000158116 0.000232369 27 1 0.000301649 -0.000340363 -0.000164488 28 6 -0.000023940 -0.000006294 -0.000003126 29 1 -0.000006953 0.000020591 -0.000009068 30 1 -0.000004235 -0.000017188 -0.000017226 31 6 0.000146638 0.000052330 0.000056172 32 1 -0.000044263 -0.000068059 -0.000043761 33 6 0.000072037 -0.000138712 0.000052153 34 6 -0.000220673 0.000032051 0.000112200 35 1 -0.000167117 0.000061446 -0.000095040 36 1 0.000062225 0.000017154 0.000060182 37 1 0.000100253 0.000108906 0.000038885 38 6 -0.000019961 0.000071811 -0.000027757 39 1 -0.000018304 -0.000014222 -0.000024858 40 1 0.000009724 0.000069643 0.000007668 41 6 0.000000528 -0.000034683 -0.000047210 42 1 0.000011169 0.000014837 0.000006145 43 1 0.000001020 -0.000008003 0.000024640 44 6 0.000068397 -0.000157583 -0.000213383 45 6 -0.000142854 0.000168093 0.000137971 46 1 0.000017455 0.000012164 0.000071588 47 6 -0.000221137 -0.000203517 -0.000090272 48 1 0.000087944 0.000110730 -0.000036475 49 1 0.000013931 -0.000006879 0.000096849 50 1 0.000141159 -0.000027822 -0.000062595 51 6 -0.000326938 -0.000158920 0.000116348 52 1 0.000353023 0.000182160 -0.000264534 53 1 0.000024329 0.000011906 0.000141128 54 17 0.000022293 -0.000124530 -0.000048108 55 7 0.000934604 0.000753016 0.000113605 56 1 0.000009131 0.000082621 0.000064283 57 1 -0.000457985 -0.000617744 0.000522075 58 1 0.000112921 0.000014952 -0.000373433 59 1 -0.000558849 0.000025277 -0.000170963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617339 RMS 0.000443886 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 = 0.16479 NET REACTION COORDINATE UP TO THIS POINT = 24.52332 # 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 -0.527169 -2.614715 -0.994950 2 6 0 -3.078509 0.447807 0.625176 3 6 0 -3.326500 -0.861462 0.807141 4 6 0 -2.582711 -1.619864 1.879308 5 6 0 -1.656564 -2.720790 1.314618 6 6 0 -0.736716 -2.167077 0.262657 7 1 0 -2.372967 0.920784 1.306946 8 1 0 -1.984466 -0.918187 2.470315 9 1 0 -3.286621 -2.095791 2.572918 10 1 0 -1.086815 -3.139305 2.156584 11 1 0 -2.254214 -3.543775 0.916523 12 1 0 -0.287568 -1.201956 0.516677 13 6 0 0.311519 -1.825276 -1.963193 14 1 0 1.107231 -2.434474 -2.408841 15 1 0 -0.310930 -1.488833 -2.800014 16 1 0 0.760126 -0.941053 -1.504912 17 6 0 -1.130208 -3.867181 -1.565936 18 1 0 -1.808295 -3.608699 -2.384647 19 1 0 -0.362677 -4.507639 -2.007304 20 1 0 -1.688768 -4.455283 -0.837176 21 6 0 -4.315449 -1.664613 0.011544 22 1 0 -5.038754 -2.149669 0.679740 23 1 0 -4.877381 -1.062021 -0.699540 24 1 0 -3.822279 -2.467495 -0.553063 25 6 0 -3.634974 1.360488 -0.423446 26 1 0 -4.135132 0.792709 -1.210758 27 1 0 -4.400168 2.011477 0.016275 28 6 0 -2.540004 2.239523 -1.069845 29 1 0 -1.724632 1.593269 -1.408766 30 1 0 -2.963222 2.702680 -1.968768 31 6 0 -0.863444 3.319975 0.489349 32 1 0 -0.627025 4.189154 1.103626 33 6 0 -2.031165 3.340941 -0.172466 34 6 0 -2.947020 4.528637 -0.048071 35 1 0 -3.931674 4.239798 0.334427 36 1 0 -2.540316 5.287677 0.622601 37 1 0 -3.115492 4.991903 -1.025374 38 6 0 0.186666 2.248849 0.516481 39 1 0 0.249224 1.848636 1.538068 40 1 0 -0.082470 1.407378 -0.128443 41 6 0 1.570979 2.789880 0.102321 42 1 0 1.558135 3.016670 -0.967173 43 1 0 1.739905 3.741970 0.621078 44 6 0 2.716751 1.866164 0.428736 45 6 0 3.345329 1.192597 -0.554938 46 1 0 2.995188 1.318759 -1.576659 47 6 0 3.115026 1.827070 1.876341 48 1 0 3.643397 2.749803 2.142061 49 1 0 2.231109 1.783598 2.518881 50 1 0 3.760627 0.986703 2.137374 51 6 0 4.562021 0.375115 -0.396882 52 1 0 5.322284 0.609319 -1.140389 53 1 0 5.001461 0.395060 0.596029 54 17 0 4.276170 -1.442387 -0.739219 55 7 0 2.093192 -3.248814 0.707223 56 1 0 2.338645 -4.178130 0.368703 57 1 0 2.766403 -2.556844 0.321195 58 1 0 2.146069 -3.241487 1.724499 59 1 0 1.108856 -2.998706 0.397226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306684 0.1679030 0.1116353 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.4169714189 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000059 0.000007 0.000034 Rot= 1.000000 0.000004 0.000013 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97786493 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 0.12642788D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381423 -0.000963516 -0.000741520 2 6 -0.000510603 -0.003531664 -0.000389087 3 6 0.000175812 0.003502138 0.000232500 4 6 0.000047354 0.000034700 -0.000154916 5 6 0.000099419 -0.000260010 -0.000128481 6 6 -0.000040660 0.001326898 0.001002835 7 1 0.000304390 0.000281475 0.000483186 8 1 0.000014951 -0.000013967 -0.000042616 9 1 0.000006231 -0.000066182 0.000047893 10 1 0.000010007 -0.000034875 0.000007075 11 1 0.000043486 -0.000022050 0.000040913 12 1 -0.000283721 -0.000791783 -0.000172033 13 6 0.000059717 -0.000110697 -0.000393295 14 1 -0.000156722 0.000230046 0.000124529 15 1 0.000168736 -0.000015560 0.000241926 16 1 -0.000045862 -0.000154463 -0.000091921 17 6 -0.001174277 0.000743095 0.001727161 18 1 -0.000676890 0.000172509 -0.000535934 19 1 0.001483650 -0.001045444 -0.000554075 20 1 0.000314379 0.000275857 -0.000493695 21 6 0.000721987 -0.002112662 -0.000089554 22 1 0.000785053 0.000641037 -0.000775643 23 1 -0.000518860 0.000465499 -0.000337304 24 1 -0.000807851 0.000833131 0.000815273 25 6 0.000255692 0.000204589 0.000157170 26 1 -0.000255893 -0.000292313 -0.000362450 27 1 -0.000381980 0.000373784 0.000128445 28 6 -0.000013319 -0.000034965 0.000068736 29 1 -0.000027444 0.000029927 0.000011633 30 1 -0.000043735 -0.000027356 -0.000049084 31 6 -0.000010770 -0.000096571 0.000023963 32 1 0.000049013 0.000065838 0.000073336 33 6 -0.000044118 0.000158115 0.000203132 34 6 0.000174066 -0.000115973 0.000680105 35 1 -0.000140519 -0.000126685 -0.000050133 36 1 0.000052656 0.000004277 0.000026068 37 1 -0.000011477 0.000291639 -0.000631414 38 6 0.000005204 0.000006700 -0.000125418 39 1 -0.000017797 0.000004082 -0.000019294 40 1 0.000042358 0.000050285 0.000026307 41 6 0.000016872 0.000027199 -0.000015986 42 1 -0.000000246 0.000016787 -0.000003916 43 1 -0.000017818 0.000026373 0.000034981 44 6 -0.000086112 -0.000109903 -0.000190363 45 6 -0.000105160 0.000066803 -0.000061399 46 1 -0.000043760 -0.000018019 0.000012828 47 6 0.000146315 -0.000270195 0.000153447 48 1 -0.000145541 -0.000205370 -0.000009879 49 1 0.000220537 -0.000013585 -0.000017217 50 1 -0.000088763 0.000360951 -0.000048886 51 6 0.000040398 0.000009380 -0.000121166 52 1 0.000048529 0.000015658 0.000008700 53 1 0.000028499 0.000064473 0.000236897 54 17 0.000066917 -0.000077352 -0.000135496 55 7 -0.001347591 -0.000222045 0.000506904 56 1 0.000050513 -0.000023165 -0.000046379 57 1 0.000486424 0.000650705 -0.000557312 58 1 -0.000110125 -0.000089394 0.000064729 59 1 0.000807024 -0.000088189 0.000205195 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531664 RMS 0.000564933 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 = 0.16607 NET REACTION COORDINATE UP TO THIS POINT = 24.68939 # 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 -0.526172 -2.617185 -0.995447 2 6 0 -3.076619 0.443542 0.622035 3 6 0 -3.328175 -0.858193 0.809381 4 6 0 -2.583065 -1.619641 1.879470 5 6 0 -1.657089 -2.721014 1.313988 6 6 0 -0.738617 -2.165202 0.262669 7 1 0 -2.373321 0.919724 1.306921 8 1 0 -1.983391 -0.918805 2.469960 9 1 0 -3.286095 -2.095871 2.573905 10 1 0 -1.086658 -3.138774 2.155987 11 1 0 -2.254009 -3.544946 0.916810 12 1 0 -0.288610 -1.202998 0.516153 13 6 0 0.311961 -1.827186 -1.964027 14 1 0 1.106762 -2.434432 -2.411327 15 1 0 -0.310751 -1.488765 -2.798190 16 1 0 0.761893 -0.944707 -1.505361 17 6 0 -1.131068 -3.867057 -1.564041 18 1 0 -1.808228 -3.612175 -2.388899 19 1 0 -0.355414 -4.512483 -2.000327 20 1 0 -1.689141 -4.454558 -0.836425 21 6 0 -4.314001 -1.664691 0.010021 22 1 0 -5.036594 -2.144869 0.675623 23 1 0 -4.877656 -1.059166 -0.700445 24 1 0 -3.825673 -2.466302 -0.551527 25 6 0 -3.635706 1.360079 -0.423428 26 1 0 -4.139245 0.793890 -1.211825 27 1 0 -4.400306 2.012141 0.019092 28 6 0 -2.541242 2.239991 -1.069402 29 1 0 -1.726209 1.594100 -1.409652 30 1 0 -2.965488 2.703914 -1.967646 31 6 0 -0.863969 3.319362 0.490584 32 1 0 -0.627438 4.187596 1.106794 33 6 0 -2.031981 3.341057 -0.170856 34 6 0 -2.946656 4.529772 -0.047295 35 1 0 -3.942399 4.237452 0.302220 36 1 0 -2.555005 5.274853 0.647951 37 1 0 -3.086618 5.012072 -1.021674 38 6 0 0.186547 2.248587 0.514861 39 1 0 0.248675 1.844584 1.534966 40 1 0 -0.081631 1.409504 -0.133258 41 6 0 1.570986 2.790734 0.103108 42 1 0 1.559230 3.020925 -0.965639 43 1 0 1.739975 3.741039 0.625212 44 6 0 2.715637 1.865429 0.428147 45 6 0 3.344385 1.192538 -0.555878 46 1 0 2.994899 1.318899 -1.577681 47 6 0 3.116807 1.825840 1.875303 48 1 0 3.669562 2.737050 2.132246 49 1 0 2.235838 1.808247 2.522814 50 1 0 3.744030 0.972422 2.138469 51 6 0 4.561664 0.375762 -0.395086 52 1 0 5.326955 0.612141 -1.134168 53 1 0 4.994938 0.395362 0.601852 54 17 0 4.276988 -1.442177 -0.740460 55 7 0 2.093288 -3.247278 0.709476 56 1 0 2.340542 -4.176718 0.372355 57 1 0 2.766045 -2.553257 0.319189 58 1 0 2.146100 -3.237397 1.726844 59 1 0 1.111954 -2.998160 0.398402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306758 0.1678814 0.1116260 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.3696452767 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000104 0.000067 0.000062 Rot= 1.000000 -0.000003 0.000021 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) = -1298.97785331 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 0.12263050D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322916 0.001467847 0.001780864 2 6 0.000443759 0.004073291 0.000339052 3 6 -0.000254441 -0.004149419 -0.000563844 4 6 -0.000154744 0.000110029 0.000124149 5 6 -0.000222066 0.000292326 0.000021677 6 6 0.000247916 -0.001394345 -0.001746272 7 1 -0.000210150 -0.000249535 -0.000426560 8 1 0.000013934 0.000005151 0.000062797 9 1 -0.000000225 0.000033881 -0.000001843 10 1 -0.000013298 0.000020983 -0.000011879 11 1 0.000016640 0.000067585 -0.000038350 12 1 0.000221020 0.000529216 0.000137471 13 6 -0.000000060 -0.000306010 0.000334120 14 1 0.000239968 -0.000305003 -0.000153706 15 1 -0.000307853 0.000189971 -0.000398545 16 1 0.000070302 0.000273727 0.000167423 17 6 0.001321714 -0.002008096 -0.002007800 18 1 0.000833135 -0.000271162 0.000988611 19 1 -0.001750757 0.001229407 0.000598945 20 1 -0.000306640 -0.000022282 0.000120639 21 6 -0.000272627 0.002463971 -0.000131689 22 1 -0.001032371 -0.000662659 0.000904359 23 1 0.000345911 -0.000436772 0.000298995 24 1 0.000895832 -0.000913883 -0.000644158 25 6 -0.000285320 -0.000166272 -0.000139082 26 1 0.000278087 0.000250053 0.000270387 27 1 0.000242857 -0.000342676 0.000009582 28 6 -0.000081828 0.000197507 -0.000044202 29 1 0.000026715 0.000075065 -0.000010190 30 1 0.000034058 -0.000007842 0.000022258 31 6 -0.000060735 0.000037899 0.000151264 32 1 -0.000028482 -0.000107263 -0.000069668 33 6 -0.000020940 -0.000077701 0.000189215 34 6 0.000141869 0.000223699 -0.000170677 35 1 -0.000093077 -0.000033103 0.000005939 36 1 -0.000011397 -0.000087511 -0.000143812 37 1 0.000028923 -0.000103767 0.000238211 38 6 -0.000015442 0.000010494 -0.000129703 39 1 0.000016748 -0.000003442 0.000020130 40 1 -0.000026422 -0.000052109 -0.000008595 41 6 0.000025909 0.000074873 0.000074222 42 1 -0.000012259 0.000002741 -0.000022089 43 1 -0.000006934 0.000019045 0.000008554 44 6 -0.000048963 -0.000041502 -0.000101711 45 6 0.000136439 -0.000079924 -0.000054869 46 1 -0.000016661 -0.000014074 -0.000054551 47 6 0.000399427 0.000044652 0.000096574 48 1 -0.000290376 -0.000270703 0.000014061 49 1 0.000119521 -0.000080764 -0.000159823 50 1 -0.000100332 0.000244890 0.000060868 51 6 0.000305580 0.000179413 0.000393034 52 1 -0.000500691 -0.000230186 0.000367463 53 1 -0.000113905 -0.000080434 -0.000602631 54 17 0.000146574 0.000151565 -0.000118313 55 7 0.001089058 0.000835355 -0.000076766 56 1 -0.000036304 0.000021565 0.000019864 57 1 -0.000369347 -0.000570775 0.000351150 58 1 -0.000052150 -0.000027216 -0.000083815 59 1 -0.000622180 -0.000029770 -0.000056733 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149419 RMS 0.000670504 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 = 0.16513 NET REACTION COORDINATE UP TO THIS POINT = 24.85452 # 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 -0.527103 -2.616446 -0.994170 2 6 0 -3.078567 0.448184 0.624675 3 6 0 -3.326399 -0.861151 0.805858 4 6 0 -2.582950 -1.619531 1.878412 5 6 0 -1.657102 -2.720958 1.313937 6 6 0 -0.737382 -2.167392 0.261909 7 1 0 -2.373357 0.921225 1.307370 8 1 0 -1.983806 -0.918194 2.468956 9 1 0 -3.286523 -2.095127 2.572731 10 1 0 -1.087501 -3.139307 2.156002 11 1 0 -2.254229 -3.544186 0.916008 12 1 0 -0.289399 -1.202611 0.515496 13 6 0 0.311033 -1.827663 -1.963996 14 1 0 1.106345 -2.437448 -2.410298 15 1 0 -0.312342 -1.490242 -2.800367 16 1 0 0.760356 -0.943213 -1.505937 17 6 0 -1.127481 -3.872209 -1.564620 18 1 0 -1.805638 -3.616245 -2.383113 19 1 0 -0.357251 -4.511569 -2.004052 20 1 0 -1.686301 -4.460280 -0.837384 21 6 0 -4.314877 -1.663672 0.010678 22 1 0 -5.037014 -2.150345 0.678375 23 1 0 -4.880295 -1.061839 -0.699127 24 1 0 -3.820526 -2.464863 -0.553713 25 6 0 -3.635918 1.361291 -0.423056 26 1 0 -4.136731 0.794160 -1.210849 27 1 0 -4.401164 2.011468 0.018997 28 6 0 -2.542109 2.242039 -1.069311 29 1 0 -1.727059 1.597655 -1.411381 30 1 0 -2.967596 2.707289 -1.966209 31 6 0 -0.864726 3.318363 0.492446 32 1 0 -0.629001 4.184635 1.111326 33 6 0 -2.032660 3.341000 -0.168998 34 6 0 -2.946200 4.530386 -0.047993 35 1 0 -3.955593 4.234552 0.262701 36 1 0 -2.573374 5.259843 0.675424 37 1 0 -3.051620 5.033473 -1.017597 38 6 0 0.186459 2.247964 0.513303 39 1 0 0.248811 1.840119 1.531927 40 1 0 -0.081328 1.410984 -0.137895 41 6 0 1.571160 2.791567 0.103887 42 1 0 1.560159 3.025356 -0.964093 43 1 0 1.739609 3.740144 0.629421 44 6 0 2.715654 1.865348 0.427415 45 6 0 3.344117 1.192165 -0.556561 46 1 0 2.994400 1.317597 -1.578489 47 6 0 3.118760 1.825940 1.874295 48 1 0 3.677248 2.733575 2.128489 49 1 0 2.239044 1.815496 2.523197 50 1 0 3.740868 0.969830 2.139091 51 6 0 4.560690 0.375172 -0.395030 52 1 0 5.322806 0.608802 -1.134835 53 1 0 4.996021 0.394630 0.599157 54 17 0 4.276738 -1.442240 -0.740356 55 7 0 2.093154 -3.244873 0.710583 56 1 0 2.339683 -4.175480 0.374111 57 1 0 2.766477 -2.552820 0.321845 58 1 0 2.144584 -3.235233 1.728020 59 1 0 1.110050 -2.996197 0.399684 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2306357 0.1678831 0.1116101 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.3228840518 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000008 -0.000031 -0.000032 Rot= 1.000000 -0.000003 0.000014 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97785225 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 0.12177252D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423261 -0.001782736 -0.001953613 2 6 -0.000328549 -0.003414622 -0.000269321 3 6 0.000294852 0.003832314 0.000644894 4 6 0.000125862 -0.000111991 -0.000177578 5 6 0.000109410 -0.000197136 -0.000045514 6 6 -0.000425084 0.001007003 0.001565592 7 1 0.000150044 0.000180212 0.000264959 8 1 -0.000036493 0.000018901 -0.000061210 9 1 -0.000011126 -0.000009329 -0.000026632 10 1 0.000049066 -0.000040611 0.000051550 11 1 -0.000064487 -0.000072146 0.000002718 12 1 -0.000070087 -0.000248292 -0.000111531 13 6 0.000040893 0.000064742 -0.000390767 14 1 -0.000326158 0.000363958 0.000198574 15 1 0.000338755 -0.000185843 0.000469271 16 1 -0.000107462 -0.000343079 -0.000208365 17 6 -0.000387958 0.001401797 0.001838822 18 1 -0.000789706 0.000313708 -0.001012410 19 1 0.001198469 -0.000834051 -0.000463438 20 1 0.000159940 -0.000023266 0.000094985 21 6 0.000151540 -0.001890577 -0.000328489 22 1 0.000699369 0.000493138 -0.000529636 23 1 -0.000116174 0.000344418 -0.000195667 24 1 -0.000718724 0.000455735 0.000400351 25 6 0.000130734 0.000300244 0.000223527 26 1 -0.000164480 -0.000191040 -0.000191531 27 1 -0.000193463 0.000218964 -0.000051269 28 6 -0.000147441 0.000222538 0.000064688 29 1 0.000082164 -0.000153589 -0.000067647 30 1 -0.000003265 0.000021800 -0.000017808 31 6 -0.000056853 -0.000166887 0.000194192 32 1 0.000009969 0.000026226 -0.000003269 33 6 0.000037481 -0.000033160 0.000145876 34 6 -0.000604831 0.000804704 0.000049189 35 1 0.001040313 0.000399135 -0.000270119 36 1 -0.000319320 -0.000522780 -0.000711518 37 1 -0.000092732 -0.000397763 0.000928509 38 6 -0.000024308 -0.000087388 -0.000145825 39 1 0.000007321 0.000015217 0.000011921 40 1 -0.000002805 0.000004545 0.000040085 41 6 0.000022260 0.000095867 0.000134787 42 1 -0.000001424 -0.000033332 -0.000023473 43 1 -0.000002186 -0.000000828 -0.000040734 44 6 0.000023687 -0.000001126 0.000008768 45 6 -0.000209879 0.000014925 0.000072839 46 1 0.000017629 0.000004725 0.000003674 47 6 0.000089814 -0.000012932 -0.000090306 48 1 -0.000065962 0.000143713 0.000091332 49 1 -0.000065510 -0.000101075 -0.000092386 50 1 0.000061640 -0.000036087 0.000013658 51 6 -0.000728939 -0.000290121 -0.000046115 52 1 0.000671860 0.000328085 -0.000600576 53 1 0.000173752 0.000053843 0.000525984 54 17 -0.000005761 -0.000155523 -0.000059986 55 7 -0.000298244 -0.000421446 0.000175920 56 1 -0.000134547 0.000554989 0.000182268 57 1 0.000123159 0.000160075 -0.000150036 58 1 0.000026202 -0.000036081 -0.000051046 59 1 0.000244512 -0.000050682 -0.000011117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832314 RMS 0.000592852 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 = 0.16051 NET REACTION COORDINATE UP TO THIS POINT = 25.01503 # 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 -0.525564 -2.620885 -0.995766 2 6 0 -3.076617 0.445319 0.622048 3 6 0 -3.327728 -0.857699 0.808146 4 6 0 -2.583353 -1.618695 1.878757 5 6 0 -1.658429 -2.720837 1.313501 6 6 0 -0.739659 -2.166830 0.261294 7 1 0 -2.372827 0.920591 1.306204 8 1 0 -1.983610 -0.917743 2.469052 9 1 0 -3.287034 -2.094040 2.573012 10 1 0 -1.088249 -3.139347 2.155358 11 1 0 -2.256518 -3.543916 0.916257 12 1 0 -0.291596 -1.201726 0.512381 13 6 0 0.311695 -1.831166 -1.965057 14 1 0 1.105409 -2.438924 -2.413556 15 1 0 -0.312322 -1.491866 -2.798240 16 1 0 0.762099 -0.948758 -1.506629 17 6 0 -1.128007 -3.872719 -1.562249 18 1 0 -1.806211 -3.619503 -2.386529 19 1 0 -0.354592 -4.516100 -1.999595 20 1 0 -1.685666 -4.459877 -0.833259 21 6 0 -4.313152 -1.664483 0.008298 22 1 0 -5.035629 -2.147781 0.674035 23 1 0 -4.876255 -1.060150 -0.702199 24 1 0 -3.821872 -2.465540 -0.554344 25 6 0 -3.635638 1.361617 -0.423403 26 1 0 -4.136932 0.795241 -1.212392 27 1 0 -4.401654 2.011002 0.019324 28 6 0 -2.543246 2.244565 -1.069232 29 1 0 -1.728936 1.600282 -1.415204 30 1 0 -2.970886 2.712134 -1.964072 31 6 0 -0.865324 3.316349 0.495546 32 1 0 -0.629863 4.180822 1.116971 33 6 0 -2.032534 3.341715 -0.166956 34 6 0 -2.944770 4.532680 -0.047295 35 1 0 -3.960888 4.233643 0.234465 36 1 0 -2.588105 5.250395 0.695150 37 1 0 -3.027066 5.049910 -1.011265 38 6 0 0.186337 2.246299 0.512392 39 1 0 0.249260 1.834606 1.529453 40 1 0 -0.081155 1.411727 -0.142065 41 6 0 1.570909 2.792001 0.104865 42 1 0 1.560399 3.027364 -0.962843 43 1 0 1.738235 3.739889 0.631880 44 6 0 2.716059 1.865935 0.427420 45 6 0 3.342652 1.191679 -0.556797 46 1 0 2.991851 1.317010 -1.578361 47 6 0 3.118197 1.825885 1.874432 48 1 0 3.655632 2.742981 2.136794 49 1 0 2.236903 1.792439 2.519819 50 1 0 3.756483 0.981725 2.136445 51 6 0 4.560113 0.375134 -0.397511 52 1 0 5.322832 0.612535 -1.138742 53 1 0 4.996745 0.395063 0.597111 54 17 0 4.277485 -1.442356 -0.741707 55 7 0 2.093822 -3.241621 0.714627 56 1 0 2.342492 -4.169561 0.376572 57 1 0 2.766166 -2.547804 0.326506 58 1 0 2.145578 -3.233185 1.731915 59 1 0 1.110640 -2.995093 0.401967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2305894 0.1678752 0.1116053 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.2659618897 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000034 0.000069 0.000004 Rot= 1.000000 -0.000004 0.000025 -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) = -1298.97786797 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 0.11562084D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243035 0.001342156 0.001832256 2 6 0.000301240 0.002729772 0.000036967 3 6 -0.000305017 -0.002987415 -0.000592199 4 6 -0.000100715 0.000121595 0.000054539 5 6 -0.000144123 0.000148296 -0.000035282 6 6 0.000532035 -0.000523165 -0.001431076 7 1 -0.000075520 -0.000099032 -0.000160452 8 1 0.000034771 -0.000028901 0.000055688 9 1 0.000000218 -0.000013805 0.000050932 10 1 -0.000033689 0.000025258 -0.000039319 11 1 0.000031433 0.000025993 0.000011626 12 1 -0.000066376 -0.000179507 0.000003069 13 6 -0.000100627 -0.000198875 0.000180974 14 1 0.000255791 -0.000238720 -0.000145726 15 1 -0.000205651 0.000102707 -0.000303345 16 1 0.000114818 0.000232838 0.000137965 17 6 -0.000019073 -0.001369831 -0.001355532 18 1 0.000640427 -0.000178986 0.000923021 19 1 -0.000601154 0.000372643 0.000240623 20 1 -0.000060406 0.000097004 -0.000118826 21 6 0.000210281 0.001141072 0.000234365 22 1 -0.000455812 -0.000205805 0.000331640 23 1 -0.000042372 -0.000073866 -0.000005504 24 1 0.000401976 -0.000303276 -0.000165674 25 6 0.000040007 -0.000166751 -0.000139361 26 1 0.000052420 0.000077814 0.000051777 27 1 0.000021256 -0.000060369 0.000101161 28 6 0.000094266 0.000020129 -0.000152885 29 1 -0.000115198 0.000176061 0.000076665 30 1 0.000044791 -0.000035503 0.000035574 31 6 -0.000040088 -0.000086801 0.000147471 32 1 0.000047605 0.000050485 0.000014124 33 6 -0.000015708 -0.000089309 0.000094377 34 6 -0.000428274 0.000281163 -0.000065018 35 1 0.000619276 0.000427371 -0.000024269 36 1 -0.000071042 -0.000403419 -0.000586344 37 1 -0.000113824 -0.000280546 0.000680453 38 6 -0.000052810 -0.000111506 -0.000062710 39 1 -0.000020956 0.000022275 -0.000003448 40 1 0.000000831 0.000019035 0.000062842 41 6 0.000011819 0.000033712 0.000049867 42 1 -0.000007945 -0.000030441 0.000020377 43 1 -0.000006366 -0.000006447 -0.000032491 44 6 -0.000016682 0.000000328 0.000175638 45 6 0.000015312 -0.000044470 -0.000122149 46 1 -0.000022095 0.000016369 -0.000008654 47 6 -0.000279129 -0.000113921 -0.000336835 48 1 0.000180182 0.000502733 0.000084132 49 1 -0.000297846 -0.000049212 0.000185810 50 1 0.000308097 -0.000336060 -0.000010860 51 6 0.000427925 0.000186573 -0.000214987 52 1 -0.000369498 -0.000222643 0.000324897 53 1 -0.000034252 0.000035529 -0.000083347 54 17 0.000017244 0.000028349 -0.000112574 55 7 -0.000300154 0.000793481 0.000079476 56 1 0.000172282 -0.000586475 -0.000109292 57 1 -0.000025010 0.000019992 -0.000080538 58 1 -0.000109105 -0.000041668 0.000041469 59 1 0.000203250 0.000035995 0.000178923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987415 RMS 0.000462191 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 = 0.15666 NET REACTION COORDINATE UP TO THIS POINT = 25.17170 # 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 -0.526381 -2.620186 -0.994095 2 6 0 -3.077465 0.448658 0.622934 3 6 0 -3.325866 -0.859831 0.804615 4 6 0 -2.583205 -1.618578 1.877546 5 6 0 -1.658338 -2.720852 1.313256 6 6 0 -0.738875 -2.167840 0.260625 7 1 0 -2.372813 0.921776 1.306255 8 1 0 -1.983586 -0.917578 2.468034 9 1 0 -3.287365 -2.093266 2.571936 10 1 0 -1.088637 -3.139238 2.155271 11 1 0 -2.256505 -3.543947 0.916329 12 1 0 -0.291943 -1.203022 0.512500 13 6 0 0.311113 -1.832683 -1.965730 14 1 0 1.105924 -2.442475 -2.412242 15 1 0 -0.313120 -1.496252 -2.801500 16 1 0 0.761056 -0.947942 -1.509372 17 6 0 -1.125935 -3.877426 -1.561131 18 1 0 -1.804106 -3.624134 -2.381093 19 1 0 -0.353207 -4.518981 -1.998119 20 1 0 -1.683110 -4.464011 -0.831403 21 6 0 -4.313050 -1.662379 0.007655 22 1 0 -5.036515 -2.146462 0.673760 23 1 0 -4.876366 -1.058994 -0.703524 24 1 0 -3.820437 -2.464252 -0.555358 25 6 0 -3.635723 1.363014 -0.423491 26 1 0 -4.137403 0.796727 -1.212058 27 1 0 -4.401286 2.012457 0.020202 28 6 0 -2.543538 2.246104 -1.069494 29 1 0 -1.729249 1.603420 -1.416116 30 1 0 -2.971696 2.714642 -1.963427 31 6 0 -0.865519 3.315301 0.496607 32 1 0 -0.628948 4.179095 1.118819 33 6 0 -2.032557 3.342019 -0.166285 34 6 0 -2.943635 4.533887 -0.045768 35 1 0 -3.956013 4.239600 0.248518 36 1 0 -2.579452 5.255596 0.687270 37 1 0 -3.035723 5.045459 -1.009602 38 6 0 0.185868 2.244967 0.512446 39 1 0 0.248825 1.832723 1.529267 40 1 0 -0.081697 1.410808 -0.142342 41 6 0 1.570314 2.791105 0.104992 42 1 0 1.559439 3.025567 -0.962803 43 1 0 1.736930 3.739494 0.631063 44 6 0 2.716297 1.865894 0.427566 45 6 0 3.342755 1.191811 -0.557273 46 1 0 2.990543 1.317016 -1.578401 47 6 0 3.116429 1.825416 1.874582 48 1 0 3.614463 2.762396 2.149699 49 1 0 2.233852 1.748340 2.516688 50 1 0 3.788293 1.004359 2.129013 51 6 0 4.560665 0.375565 -0.398952 52 1 0 5.321277 0.610465 -1.141443 53 1 0 4.998606 0.396619 0.595152 54 17 0 4.277427 -1.442506 -0.742117 55 7 0 2.093375 -3.239530 0.716118 56 1 0 2.342721 -4.170770 0.381490 57 1 0 2.766038 -2.546697 0.326239 58 1 0 2.143999 -3.228603 1.733877 59 1 0 1.111518 -2.992749 0.404090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2305697 0.1678944 0.1116035 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.2633547199 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000044 -0.000004 0.000081 Rot= 1.000000 0.000008 -0.000002 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97789709 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11478458D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357286 -0.001471798 -0.001738730 2 6 -0.000269426 -0.002558410 -0.000224494 3 6 0.000365441 0.002999626 0.000437772 4 6 0.000079333 -0.000090426 -0.000152985 5 6 0.000037504 -0.000139325 -0.000014736 6 6 -0.000431850 0.000365079 0.001262397 7 1 0.000130224 0.000176964 0.000232065 8 1 -0.000040054 0.000023877 -0.000064967 9 1 -0.000001407 -0.000006513 -0.000040521 10 1 0.000051803 -0.000036204 0.000043503 11 1 0.000013998 -0.000007203 -0.000017815 12 1 0.000091379 0.000226057 0.000002564 13 6 -0.000031393 -0.000023829 -0.000213664 14 1 -0.000238742 0.000211195 0.000163006 15 1 0.000242859 -0.000118171 0.000328287 16 1 -0.000091367 -0.000195079 -0.000124774 17 6 0.000507354 0.000541524 0.001193283 18 1 -0.000583893 0.000118566 -0.000753998 19 1 0.000215462 -0.000037925 -0.000073802 20 1 0.000027048 0.000009161 -0.000027805 21 6 -0.000077397 -0.000771188 -0.000629380 22 1 0.000131477 0.000124255 -0.000076010 23 1 0.000066424 0.000030985 0.000063494 24 1 -0.000293278 0.000093814 0.000139033 25 6 -0.000131425 0.000275257 0.000088492 26 1 0.000018969 -0.000016216 0.000034866 27 1 -0.000008126 0.000035529 -0.000113250 28 6 -0.000217115 0.000285941 0.000068378 29 1 0.000151555 -0.000224420 -0.000072580 30 1 0.000018684 -0.000024556 -0.000026071 31 6 -0.000005717 -0.000006284 0.000110889 32 1 -0.000039793 -0.000003833 -0.000064395 33 6 -0.000010701 0.000166134 0.000098836 34 6 0.000203323 -0.000190539 0.000398602 35 1 -0.000237617 -0.000086198 0.000186863 36 1 0.000253494 0.000087610 0.000073469 37 1 -0.000098684 0.000158827 -0.000540146 38 6 -0.000079146 -0.000096987 0.000037767 39 1 -0.000027277 0.000045314 -0.000009938 40 1 -0.000031778 -0.000022521 0.000012752 41 6 -0.000064674 -0.000098137 0.000025796 42 1 0.000004384 -0.000000457 -0.000049729 43 1 0.000010330 0.000015035 0.000003438 44 6 0.000076982 -0.000024887 -0.000070149 45 6 0.000043875 0.000088133 0.000172768 46 1 0.000043288 0.000002640 0.000001415 47 6 -0.000171735 0.000109898 0.000350786 48 1 -0.000157140 -0.000357296 -0.000123215 49 1 0.000333889 0.000021916 -0.000151743 50 1 -0.000095220 0.000188466 -0.000021240 51 6 -0.000179201 -0.000048830 0.000110432 52 1 0.000165618 0.000090904 -0.000131697 53 1 -0.000021933 -0.000045861 -0.000217433 54 17 -0.000020388 0.000024443 -0.000000129 55 7 0.000747387 -0.000753527 0.000325439 56 1 -0.000365655 0.001061028 0.000280759 57 1 0.000002666 -0.000101787 0.000015863 58 1 0.000021868 0.000050453 -0.000296037 59 1 -0.000391776 -0.000070222 -0.000221581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999626 RMS 0.000430126 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 = 0.16829 NET REACTION COORDINATE UP TO THIS POINT = 25.33999 # 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 -0.525154 -2.623898 -0.995985 2 6 0 -3.076639 0.446859 0.620903 3 6 0 -3.327647 -0.856220 0.806365 4 6 0 -2.583861 -1.617925 1.877105 5 6 0 -1.659202 -2.720636 1.312690 6 6 0 -0.740076 -2.167708 0.260214 7 1 0 -2.373703 0.922334 1.306270 8 1 0 -1.983985 -0.917333 2.467715 9 1 0 -3.288034 -2.092879 2.571149 10 1 0 -1.089314 -3.138851 2.154869 11 1 0 -2.257002 -3.543881 0.915620 12 1 0 -0.294252 -1.199992 0.509443 13 6 0 0.311587 -1.834808 -1.965815 14 1 0 1.107510 -2.442612 -2.411212 15 1 0 -0.311584 -1.499271 -2.801321 16 1 0 0.759573 -0.950160 -1.508919 17 6 0 -1.125326 -3.877764 -1.561016 18 1 0 -1.803786 -3.626695 -2.385645 19 1 0 -0.352221 -4.519482 -1.997121 20 1 0 -1.683896 -4.464102 -0.832188 21 6 0 -4.313041 -1.662426 0.006160 22 1 0 -5.037798 -2.145406 0.671085 23 1 0 -4.873859 -1.059476 -0.706074 24 1 0 -3.820303 -2.464602 -0.554688 25 6 0 -3.636009 1.363652 -0.423962 26 1 0 -4.136832 0.797882 -1.213037 27 1 0 -4.401721 2.012766 0.018878 28 6 0 -2.543316 2.246325 -1.069044 29 1 0 -1.729123 1.601002 -1.414026 30 1 0 -2.969462 2.713735 -1.964447 31 6 0 -0.865366 3.315927 0.496340 32 1 0 -0.628298 4.180971 1.116193 33 6 0 -2.032364 3.342808 -0.166556 34 6 0 -2.943150 4.534433 -0.043616 35 1 0 -3.944505 4.244982 0.292657 36 1 0 -2.554813 5.272615 0.660980 37 1 0 -3.069333 5.024232 -1.015977 38 6 0 0.184938 2.244640 0.514245 39 1 0 0.247718 1.835742 1.532334 40 1 0 -0.084146 1.408806 -0.138019 41 6 0 1.569363 2.789304 0.104953 42 1 0 1.557846 3.021277 -0.963455 43 1 0 1.736305 3.738911 0.628619 44 6 0 2.716089 1.865257 0.428443 45 6 0 3.343514 1.192390 -0.556519 46 1 0 2.991458 1.318687 -1.577608 47 6 0 3.116359 1.825188 1.875120 48 1 0 3.596237 2.770091 2.152837 49 1 0 2.237172 1.728176 2.518124 50 1 0 3.804999 1.016882 2.124676 51 6 0 4.561066 0.375563 -0.401418 52 1 0 5.318555 0.610241 -1.147242 53 1 0 5.004196 0.396199 0.589246 54 17 0 4.277072 -1.442355 -0.742064 55 7 0 2.095144 -3.237564 0.718218 56 1 0 2.341699 -4.166110 0.382579 57 1 0 2.767605 -2.545536 0.326833 58 1 0 2.147466 -3.226255 1.735309 59 1 0 1.110567 -2.992431 0.404977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2305621 0.1678763 0.1115969 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.2516441096 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000035 0.000017 -0.000042 Rot= 1.000000 0.000013 -0.000021 -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) = -1298.97791459 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11551497D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269562 0.001308120 0.001891171 2 6 0.000311286 0.002875337 0.000255656 3 6 -0.000382541 -0.003037190 -0.000449035 4 6 -0.000137015 0.000167427 0.000061709 5 6 -0.000057063 0.000170012 -0.000047471 6 6 0.000615165 -0.000011230 -0.001321969 7 1 -0.000146361 -0.000206192 -0.000322562 8 1 0.000031534 -0.000021494 0.000046706 9 1 -0.000008812 0.000000046 0.000039807 10 1 -0.000040742 0.000027023 -0.000019292 11 1 -0.000037396 -0.000016480 0.000008203 12 1 -0.000252990 -0.000784613 -0.000148104 13 6 0.000157706 -0.000234648 -0.000036691 14 1 0.000123346 -0.000070071 -0.000092778 15 1 -0.000159433 0.000086399 -0.000223695 16 1 0.000061253 0.000128489 0.000075182 17 6 -0.000837440 -0.000611527 -0.000952517 18 1 0.000636982 -0.000067135 0.000842556 19 1 0.000153614 -0.000281775 -0.000084494 20 1 0.000047407 0.000017045 0.000000066 21 6 0.000399195 0.000223857 0.000558676 22 1 -0.000033668 0.000072126 0.000048187 23 1 -0.000305121 0.000279032 -0.000317908 24 1 0.000158464 -0.000117007 -0.000013863 25 6 0.000211968 -0.000165685 -0.000006450 26 1 -0.000108124 -0.000096529 -0.000143497 27 1 -0.000125783 0.000057681 0.000172861 28 6 0.000211604 -0.000243014 -0.000099888 29 1 -0.000164665 0.000289994 0.000104858 30 1 -0.000010834 0.000006690 -0.000002952 31 6 -0.000000979 -0.000049129 -0.000104067 32 1 0.000071942 0.000059092 0.000073932 33 6 -0.000001479 -0.000010213 0.000012725 34 6 0.000122853 0.000262081 0.000172309 35 1 0.000072777 -0.000030178 -0.000021614 36 1 -0.000102926 -0.000097143 -0.000182426 37 1 -0.000027908 -0.000065278 0.000150680 38 6 -0.000102346 -0.000042833 0.000083959 39 1 0.000002290 -0.000016331 0.000012849 40 1 0.000043797 0.000062005 0.000056883 41 6 -0.000034850 -0.000134652 -0.000045984 42 1 0.000000617 0.000005237 -0.000004021 43 1 -0.000004195 0.000036531 0.000014907 44 6 -0.000018292 -0.000080051 -0.000073470 45 6 -0.000148928 0.000077021 -0.000033146 46 1 -0.000029383 0.000000588 0.000027883 47 6 0.000193538 -0.000062185 -0.000010414 48 1 0.000028748 -0.000028072 0.000089069 49 1 -0.000091193 0.000003883 -0.000006035 50 1 -0.000100657 0.000088383 0.000046899 51 6 0.000004427 -0.000011559 -0.000501211 52 1 0.000155132 0.000050072 -0.000137786 53 1 0.000111034 0.000072143 0.000520166 54 17 -0.000052417 -0.000070950 -0.000096094 55 7 -0.001254335 0.001329279 -0.000171476 56 1 0.000460186 -0.001197201 -0.000244376 57 1 -0.000098832 0.000046224 0.000015827 58 1 -0.000064806 -0.000013910 0.000131341 59 1 0.000824211 0.000072461 0.000400221 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037190 RMS 0.000463871 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 = 0.17090 NET REACTION COORDINATE UP TO THIS POINT = 25.51089 # 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 -0.525535 -2.623256 -0.994408 2 6 0 -3.079587 0.450526 0.622810 3 6 0 -3.325983 -0.859029 0.802268 4 6 0 -2.584279 -1.617690 1.875622 5 6 0 -1.659530 -2.720499 1.312554 6 6 0 -0.740442 -2.168076 0.259494 7 1 0 -2.375147 0.923136 1.305918 8 1 0 -1.985159 -0.916502 2.466292 9 1 0 -3.289454 -2.091728 2.569325 10 1 0 -1.089789 -3.138060 2.155020 11 1 0 -2.257943 -3.543907 0.916404 12 1 0 -0.293181 -1.204972 0.510289 13 6 0 0.312423 -1.837038 -1.966768 14 1 0 1.109758 -2.445628 -2.409016 15 1 0 -0.310110 -1.505123 -2.804895 16 1 0 0.758554 -0.949690 -1.512248 17 6 0 -1.123410 -3.881839 -1.558958 18 1 0 -1.799383 -3.631322 -2.381972 19 1 0 -0.347314 -4.525602 -1.991182 20 1 0 -1.681329 -4.466675 -0.828567 21 6 0 -4.311655 -1.662547 0.003263 22 1 0 -5.035504 -2.144730 0.668559 23 1 0 -4.874819 -1.057424 -0.708216 24 1 0 -3.819680 -2.464286 -0.558736 25 6 0 -3.637616 1.365419 -0.423285 26 1 0 -4.140071 0.799328 -1.211958 27 1 0 -4.402646 2.016082 0.019838 28 6 0 -2.543673 2.246748 -1.068236 29 1 0 -1.728941 1.602624 -1.411014 30 1 0 -2.968570 2.713611 -1.964537 31 6 0 -0.864671 3.316491 0.495804 32 1 0 -0.625303 4.182646 1.113931 33 6 0 -2.032155 3.343958 -0.166437 34 6 0 -2.942382 4.535904 -0.041221 35 1 0 -3.932345 4.249828 0.335100 36 1 0 -2.533510 5.291105 0.634760 37 1 0 -3.102169 5.003755 -1.020839 38 6 0 0.184297 2.244069 0.516442 39 1 0 0.247073 1.838451 1.535891 40 1 0 -0.085263 1.406419 -0.132880 41 6 0 1.568505 2.787288 0.104757 42 1 0 1.555603 3.017219 -0.964045 43 1 0 1.735953 3.738052 0.626290 44 6 0 2.716118 1.864408 0.428213 45 6 0 3.343364 1.192342 -0.557107 46 1 0 2.989972 1.318420 -1.577513 47 6 0 3.116323 1.824624 1.875137 48 1 0 3.589671 2.771806 2.155869 49 1 0 2.237007 1.720290 2.517181 50 1 0 3.809925 1.020827 2.124453 51 6 0 4.562303 0.376561 -0.402311 52 1 0 5.322255 0.612980 -1.147001 53 1 0 5.002617 0.397790 0.591385 54 17 0 4.277980 -1.442022 -0.743110 55 7 0 2.092142 -3.235771 0.719305 56 1 0 2.344662 -4.168454 0.390132 57 1 0 2.764346 -2.544205 0.328426 58 1 0 2.142567 -3.219771 1.736635 59 1 0 1.111096 -2.991364 0.405149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2305241 0.1678693 0.1115751 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.1139371214 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000008 -0.000030 0.000174 Rot= 1.000000 0.000031 -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) = -1298.97790786 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 0.11958194D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204126 -0.001065808 -0.001127259 2 6 -0.000573521 -0.003128009 -0.000477958 3 6 0.000276449 0.003205995 0.000140815 4 6 0.000075159 -0.000088050 -0.000113289 5 6 -0.000059509 -0.000143872 -0.000031017 6 6 -0.000436053 -0.000850131 0.000462628 7 1 0.000261789 0.000316035 0.000527953 8 1 -0.000005000 0.000013914 -0.000018426 9 1 -0.000002031 -0.000029935 0.000025632 10 1 0.000042012 -0.000040718 0.000006475 11 1 0.000072176 0.000027648 -0.000000552 12 1 0.000404908 0.001229362 0.000221550 13 6 -0.000145752 0.000018657 0.000177937 14 1 0.000013520 -0.000027289 0.000033630 15 1 0.000021154 -0.000019086 0.000078946 16 1 -0.000008342 -0.000079419 -0.000066598 17 6 0.001284196 -0.000202484 0.000625337 18 1 -0.000425649 -0.000035305 -0.000614142 19 1 -0.000646668 0.000621056 0.000211884 20 1 -0.000105961 0.000005857 -0.000019431 21 6 -0.000260412 0.000697678 -0.000861755 22 1 -0.000346649 -0.000258239 0.000302448 23 1 0.000457371 -0.000464271 0.000424110 24 1 0.000021603 -0.000205880 -0.000136297 25 6 -0.000343048 0.000219197 0.000022138 26 1 0.000159755 0.000110648 0.000166124 27 1 0.000049322 -0.000045704 -0.000116672 28 6 -0.000195007 0.000310306 0.000211438 29 1 0.000165029 -0.000247264 -0.000112598 30 1 0.000008610 0.000002652 0.000029200 31 6 0.000000486 0.000188168 -0.000002518 32 1 -0.000062180 -0.000119602 -0.000089159 33 6 0.000086067 0.000079530 0.000024495 34 6 -0.000608215 0.000539606 0.000100672 35 1 0.000965412 0.000354379 -0.000490753 36 1 -0.000452639 -0.000618062 -0.000550787 37 1 0.000087792 -0.000334114 0.001014851 38 6 -0.000015724 0.000036645 0.000153810 39 1 0.000009661 0.000003011 -0.000019396 40 1 -0.000034237 -0.000049094 -0.000056264 41 6 -0.000026664 -0.000067734 -0.000001546 42 1 0.000006066 0.000018594 -0.000025070 43 1 0.000004015 0.000004527 -0.000002426 44 6 -0.000068361 0.000033546 0.000220117 45 6 0.000339233 -0.000173435 -0.000104623 46 1 -0.000010519 -0.000017394 -0.000145645 47 6 -0.000075232 -0.000041563 0.000022430 48 1 0.000013731 0.000060331 0.000002217 49 1 0.000003937 0.000038257 -0.000052846 50 1 -0.000022581 -0.000069406 0.000008759 51 6 0.000454873 0.000188148 0.000143122 52 1 -0.000525262 -0.000248440 0.000428595 53 1 -0.000135947 -0.000060943 -0.000607765 54 17 0.000044840 0.000228741 -0.000040933 55 7 0.001242765 -0.001303752 0.000429539 56 1 -0.000564645 0.001317616 0.000242655 57 1 0.000289934 0.000214880 -0.000311974 58 1 -0.000130334 0.000041394 0.000071111 59 1 -0.000779849 -0.000091376 -0.000332922 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205995 RMS 0.000504237 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 = 0.16601 NET REACTION COORDINATE UP TO THIS POINT = 25.67689 # 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 -0.524501 -2.627445 -0.996451 2 6 0 -3.078668 0.448234 0.620017 3 6 0 -3.328702 -0.854594 0.803536 4 6 0 -2.585071 -1.617098 1.874194 5 6 0 -1.660240 -2.720285 1.310443 6 6 0 -0.740155 -2.169596 0.257174 7 1 0 -2.377699 0.923948 1.308319 8 1 0 -1.985203 -0.916776 2.465194 9 1 0 -3.289563 -2.092004 2.568184 10 1 0 -1.090783 -3.137907 2.153167 11 1 0 -2.258035 -3.544031 0.914417 12 1 0 -0.298630 -1.197269 0.503519 13 6 0 0.311557 -1.840099 -1.968464 14 1 0 1.112695 -2.447377 -2.406980 15 1 0 -0.310791 -1.513481 -2.809311 16 1 0 0.753762 -0.949915 -1.515641 17 6 0 -1.120365 -3.886512 -1.557311 18 1 0 -1.797234 -3.640506 -2.383862 19 1 0 -0.347829 -4.528251 -1.989237 20 1 0 -1.679461 -4.470396 -0.826469 21 6 0 -4.312637 -1.659636 0.001537 22 1 0 -5.038081 -2.145598 0.665180 23 1 0 -4.872881 -1.057217 -0.710528 24 1 0 -3.817949 -2.460684 -0.560758 25 6 0 -3.638220 1.366964 -0.423039 26 1 0 -4.139964 0.803063 -1.212872 27 1 0 -4.403097 2.016493 0.021238 28 6 0 -2.543872 2.248445 -1.066846 29 1 0 -1.729772 1.602396 -1.410388 30 1 0 -2.968410 2.715625 -1.963151 31 6 0 -0.863590 3.318055 0.495840 32 1 0 -0.623998 4.184117 1.113049 33 6 0 -2.031200 3.345616 -0.165731 34 6 0 -2.943438 4.535168 -0.037261 35 1 0 -3.920849 4.248152 0.367587 36 1 0 -2.523743 5.302201 0.616966 37 1 0 -3.131653 4.987164 -1.018656 38 6 0 0.184157 2.244472 0.517775 39 1 0 0.246935 1.840489 1.537856 40 1 0 -0.087001 1.406011 -0.130212 41 6 0 1.568523 2.785994 0.104434 42 1 0 1.554893 3.014719 -0.964664 43 1 0 1.736835 3.737380 0.624607 44 6 0 2.716298 1.863381 0.428108 45 6 0 3.344865 1.192731 -0.557789 46 1 0 2.991442 1.319055 -1.578434 47 6 0 3.114705 1.822507 1.875550 48 1 0 3.585287 2.770552 2.158980 49 1 0 2.233864 1.715465 2.515378 50 1 0 3.809221 1.019399 2.125025 51 6 0 4.563050 0.376590 -0.404218 52 1 0 5.318563 0.609424 -1.151367 53 1 0 5.007388 0.397993 0.586013 54 17 0 4.277347 -1.441533 -0.743570 55 7 0 2.095143 -3.231758 0.725172 56 1 0 2.339248 -4.165546 0.400965 57 1 0 2.769102 -2.544509 0.324897 58 1 0 2.144136 -3.207157 1.743143 59 1 0 1.111982 -2.987709 0.408544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2305073 0.1678330 0.1115563 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2034.0411215663 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000105 -0.000041 0.000038 Rot= 1.000000 0.000017 -0.000011 -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) = -1298.97789468 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12055882D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133717 0.000068508 0.000174164 2 6 0.000530377 0.003898237 0.000688170 3 6 -0.000314129 -0.003627981 -0.000174516 4 6 -0.000126794 0.000131548 -0.000009916 5 6 0.000003607 0.000110233 -0.000017188 6 6 0.000269450 0.001893007 0.000485876 7 1 -0.000320064 -0.000401794 -0.000677838 8 1 0.000013155 -0.000015472 0.000019999 9 1 0.000045636 0.000024246 -0.000043618 10 1 -0.000034256 0.000020282 0.000020838 11 1 -0.000057289 -0.000001190 -0.000012588 12 1 -0.000563957 -0.001782964 -0.000332630 13 6 0.000180779 -0.000213499 -0.000524483 14 1 -0.000212154 0.000208460 0.000044640 15 1 0.000216768 -0.000060892 0.000251961 16 1 -0.000086082 -0.000123101 -0.000046372 17 6 -0.001588046 0.000365434 -0.000042895 18 1 0.000261833 0.000059438 0.000574598 19 1 0.001261097 -0.000927427 -0.000457135 20 1 0.000146257 0.000133445 -0.000149268 21 6 0.000373910 -0.001010901 0.000712429 22 1 0.000390202 0.000377060 -0.000326158 23 1 -0.000560974 0.000614337 -0.000538446 24 1 -0.000078937 0.000165101 0.000263392 25 6 0.000235565 -0.000098392 0.000095056 26 1 -0.000091342 -0.000105814 -0.000122433 27 1 0.000001174 -0.000033126 0.000079835 28 6 0.000199560 -0.000123540 -0.000088704 29 1 -0.000160700 0.000198190 0.000078947 30 1 0.000039043 -0.000003040 0.000026101 31 6 0.000074593 -0.000079617 -0.000086937 32 1 0.000070780 0.000168825 0.000101600 33 6 0.000005530 -0.000140749 -0.000125575 34 6 -0.000587840 0.000265559 -0.000115564 35 1 0.000329753 0.000311428 -0.000288011 36 1 -0.000192967 -0.000283990 -0.000135162 37 1 0.000228009 -0.000183818 0.000736006 38 6 -0.000025103 -0.000001552 0.000025764 39 1 -0.000008191 0.000005138 -0.000031235 40 1 0.000028668 0.000061432 0.000026398 41 6 0.000004932 -0.000047793 -0.000043339 42 1 0.000012274 0.000008350 0.000003564 43 1 0.000000662 0.000002582 0.000000217 44 6 0.000084554 -0.000047168 -0.000041479 45 6 -0.000171041 0.000102263 0.000099384 46 1 0.000021689 0.000013876 0.000043314 47 6 -0.000125145 -0.000043980 0.000055933 48 1 -0.000027596 -0.000101216 -0.000080049 49 1 0.000144173 0.000030358 -0.000057668 50 1 -0.000024411 -0.000000950 -0.000033905 51 6 -0.000514251 -0.000180175 -0.000054231 52 1 0.000554692 0.000261563 -0.000474411 53 1 0.000123124 0.000040835 0.000438785 54 17 -0.000029272 -0.000183887 -0.000072824 55 7 -0.000840168 0.001620088 0.000058191 56 1 0.000415925 -0.000776685 0.000005434 57 1 -0.000442873 -0.000465667 0.000567400 58 1 0.000200068 -0.000086433 -0.000721631 59 1 0.000582027 -0.000007010 0.000248214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003898237 RMS 0.000562637 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 = 0.16033 NET REACTION COORDINATE UP TO THIS POINT = 25.83723 # 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 -0.523793 -2.630291 -0.996275 2 6 0 -3.082421 0.453735 0.624256 3 6 0 -3.327022 -0.857295 0.800238 4 6 0 -2.585527 -1.616919 1.873107 5 6 0 -1.661606 -2.720035 1.309697 6 6 0 -0.743108 -2.167650 0.256403 7 1 0 -2.378785 0.924970 1.308212 8 1 0 -1.985795 -0.916259 2.463763 9 1 0 -3.290716 -2.090882 2.566742 10 1 0 -1.092400 -3.139017 2.151774 11 1 0 -2.260251 -3.542433 0.912221 12 1 0 -0.297966 -1.203896 0.502766 13 6 0 0.312623 -1.844918 -1.970410 14 1 0 1.113638 -2.451045 -2.407642 15 1 0 -0.309278 -1.520915 -2.810846 16 1 0 0.753082 -0.953488 -1.519872 17 6 0 -1.117838 -3.890717 -1.557031 18 1 0 -1.791764 -3.647928 -2.384701 19 1 0 -0.335009 -4.534844 -1.981622 20 1 0 -1.677404 -4.473704 -0.827145 21 6 0 -4.310579 -1.660681 -0.001939 22 1 0 -5.035532 -2.145153 0.660338 23 1 0 -4.872882 -1.054669 -0.713375 24 1 0 -3.816248 -2.460377 -0.564650 25 6 0 -3.638806 1.368968 -0.422009 26 1 0 -4.140127 0.803479 -1.211319 27 1 0 -4.403971 2.019556 0.020129 28 6 0 -2.543750 2.249593 -1.065885 29 1 0 -1.729505 1.604832 -1.408387 30 1 0 -2.967579 2.717084 -1.962240 31 6 0 -0.862582 3.319841 0.494788 32 1 0 -0.620665 4.187457 1.110221 33 6 0 -2.031220 3.346804 -0.165231 34 6 0 -2.945132 4.535068 -0.032530 35 1 0 -3.912689 4.249694 0.397579 36 1 0 -2.514455 5.310854 0.604352 37 1 0 -3.156512 4.975260 -1.013824 38 6 0 0.184272 2.245499 0.517914 39 1 0 0.246553 1.843323 1.538696 40 1 0 -0.087603 1.406254 -0.128480 41 6 0 1.569043 2.785305 0.103679 42 1 0 1.555428 3.012729 -0.965730 43 1 0 1.738347 3.737205 0.622635 44 6 0 2.716372 1.862314 0.427851 45 6 0 3.345166 1.192576 -0.558289 46 1 0 2.992711 1.320846 -1.579082 47 6 0 3.113752 1.819478 1.875357 48 1 0 3.584649 2.766324 2.160177 49 1 0 2.233148 1.711807 2.514566 50 1 0 3.807139 1.015372 2.123557 51 6 0 4.563709 0.376327 -0.406794 52 1 0 5.318175 0.610833 -1.156585 53 1 0 5.011081 0.398438 0.582508 54 17 0 4.277630 -1.442125 -0.743542 55 7 0 2.093737 -3.224770 0.728242 56 1 0 2.347161 -4.159733 0.409735 57 1 0 2.765579 -2.536650 0.332849 58 1 0 2.142613 -3.197955 1.744677 59 1 0 1.111490 -2.986465 0.408870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2304871 0.1678111 0.1115366 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.9469260276 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000107 -0.000028 0.000057 Rot= 1.000000 0.000014 -0.000004 -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) = -1298.97787796 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 0.12442419D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305439 0.000752263 0.000874279 2 6 -0.000730175 -0.004150600 -0.000757316 3 6 0.000279008 0.003750662 0.000133525 4 6 0.000028284 -0.000126004 -0.000072356 5 6 -0.000123178 0.000084063 -0.000097297 6 6 -0.000116205 -0.002767780 -0.001690680 7 1 0.000460821 0.000515300 0.000814053 8 1 -0.000019291 0.000016797 0.000014123 9 1 -0.000053542 -0.000017363 0.000069628 10 1 0.000072904 -0.000024156 0.000019857 11 1 -0.000019237 -0.000066767 0.000042488 12 1 0.000655499 0.001943932 0.000426011 13 6 -0.000151429 -0.000201603 0.000530795 14 1 0.000340193 -0.000318911 -0.000137484 15 1 -0.000327307 0.000191707 -0.000400046 16 1 0.000149253 0.000242924 0.000132197 17 6 0.002129923 -0.001441273 -0.000170554 18 1 0.000013577 0.000078368 -0.000438979 19 1 -0.001780178 0.001149760 0.000482487 20 1 -0.000182398 -0.000190929 0.000308542 21 6 -0.000142878 0.000885632 -0.000900937 22 1 -0.000324608 -0.000265178 0.000400414 23 1 0.000462002 -0.000474647 0.000421883 24 1 0.000024329 -0.000245177 -0.000162260 25 6 -0.000259472 0.000329879 0.000049259 26 1 0.000025953 -0.000032074 0.000028221 27 1 -0.000098606 0.000113970 -0.000073380 28 6 -0.000198180 0.000177016 0.000216021 29 1 0.000198645 -0.000292913 -0.000117971 30 1 -0.000023178 -0.000044494 -0.000034820 31 6 0.000142738 0.000347276 0.000049825 32 1 -0.000146040 -0.000228928 -0.000128909 33 6 0.000032431 0.000176059 0.000076890 34 6 -0.000594993 0.000121190 0.000452322 35 1 0.000521416 0.000300495 -0.000456790 36 1 -0.000240650 -0.000374888 -0.000195582 37 1 0.000252506 -0.000048673 0.000387808 38 6 0.000056557 0.000101377 0.000033061 39 1 0.000015204 -0.000014151 -0.000007719 40 1 0.000004342 -0.000023650 -0.000047721 41 6 0.000017722 -0.000034369 -0.000033934 42 1 -0.000000917 0.000019342 0.000032021 43 1 -0.000014744 -0.000000458 0.000008082 44 6 -0.000066559 -0.000042240 -0.000039029 45 6 -0.000018818 0.000015476 -0.000163012 46 1 -0.000044592 -0.000014820 0.000087707 47 6 -0.000104098 -0.000235659 -0.000183055 48 1 0.000133954 0.000184845 0.000023199 49 1 -0.000142206 0.000032569 0.000099834 50 1 0.000160433 -0.000108623 0.000017232 51 6 0.000260541 0.000107916 -0.000356693 52 1 -0.000099914 -0.000096411 0.000169122 53 1 -0.000023882 0.000058686 0.000223661 54 17 0.000014616 0.000019836 -0.000077375 55 7 -0.000174026 -0.000964878 0.000184230 56 1 -0.000158290 0.000512286 -0.000045598 57 1 0.000582998 0.000587394 -0.000725618 58 1 -0.000265879 0.000005141 0.000720737 59 1 -0.000084939 0.000025457 -0.000014400 ------------------------------------------------------------------- Cartesian Forces: Max 0.004150600 RMS 0.000635430 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 = 0.15859 NET REACTION COORDINATE UP TO THIS POINT = 25.99582 # 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 -0.523827 -2.631129 -0.997147 2 6 0 -3.081645 0.450923 0.621247 3 6 0 -3.329130 -0.853530 0.800988 4 6 0 -2.586837 -1.616165 1.872014 5 6 0 -1.663253 -2.719745 1.307513 6 6 0 -0.742808 -2.171096 0.253122 7 1 0 -2.382952 0.927109 1.312130 8 1 0 -1.987204 -0.916188 2.463656 9 1 0 -3.292379 -2.090710 2.565145 10 1 0 -1.093904 -3.138977 2.149559 11 1 0 -2.263443 -3.542168 0.911770 12 1 0 -0.303865 -1.197702 0.497159 13 6 0 0.312893 -1.847976 -1.972162 14 1 0 1.117442 -2.457023 -2.403574 15 1 0 -0.307660 -1.530382 -2.818548 16 1 0 0.750361 -0.952665 -1.524720 17 6 0 -1.112690 -3.897612 -1.553351 18 1 0 -1.785257 -3.658428 -2.384976 19 1 0 -0.336841 -4.540777 -1.976963 20 1 0 -1.672823 -4.477799 -0.819925 21 6 0 -4.310206 -1.658296 -0.004729 22 1 0 -5.035339 -2.145709 0.656376 23 1 0 -4.870988 -1.053446 -0.715937 24 1 0 -3.814056 -2.456846 -0.568086 25 6 0 -3.640089 1.370298 -0.421862 26 1 0 -4.141814 0.806345 -1.212007 27 1 0 -4.404861 2.021242 0.021151 28 6 0 -2.543819 2.250439 -1.064377 29 1 0 -1.729782 1.603219 -1.405689 30 1 0 -2.965612 2.717727 -1.961755 31 6 0 -0.861484 3.322103 0.494023 32 1 0 -0.620138 4.189666 1.108390 33 6 0 -2.031184 3.348012 -0.164055 34 6 0 -2.946699 4.534782 -0.026223 35 1 0 -3.906255 4.250568 0.420461 36 1 0 -2.508583 5.314749 0.599479 37 1 0 -3.174556 4.969026 -1.005656 38 6 0 0.184776 2.247374 0.517927 39 1 0 0.246519 1.846340 1.539157 40 1 0 -0.087687 1.407702 -0.127642 41 6 0 1.569913 2.785439 0.103486 42 1 0 1.556540 3.012928 -0.965859 43 1 0 1.740682 3.737185 0.622255 44 6 0 2.716237 1.861217 0.427049 45 6 0 3.345102 1.192647 -0.559773 46 1 0 2.992384 1.321910 -1.580099 47 6 0 3.113581 1.815467 1.874476 48 1 0 3.588586 2.760010 2.160584 49 1 0 2.232683 1.710016 2.513776 50 1 0 3.804081 1.008228 2.121265 51 6 0 4.564253 0.376969 -0.407417 52 1 0 5.320760 0.611595 -1.155622 53 1 0 5.008802 0.399902 0.584227 54 17 0 4.277902 -1.441825 -0.744775 55 7 0 2.092496 -3.219838 0.733973 56 1 0 2.348233 -4.156389 0.422999 57 1 0 2.764421 -2.532133 0.332137 58 1 0 2.136467 -3.182270 1.752205 59 1 0 1.111257 -2.981967 0.410365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2304636 0.1677895 0.1115122 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.8546609526 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000055 0.000014 0.000195 Rot= 1.000000 0.000016 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) = -1298.97788119 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12274167D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432329 -0.001889594 -0.001908860 2 6 0.000489060 0.003468632 0.000825836 3 6 -0.000247345 -0.002719777 -0.000249543 4 6 -0.000036233 0.000111021 -0.000089263 5 6 -0.000051404 -0.000213457 -0.000056230 6 6 -0.000165325 0.002632906 0.002043667 7 1 -0.000461492 -0.000562793 -0.000799821 8 1 0.000036995 -0.000034598 0.000009840 9 1 0.000077257 -0.000029411 -0.000013266 10 1 -0.000048038 0.000013621 0.000011966 11 1 0.000102943 0.000037090 0.000027673 12 1 -0.000476892 -0.001316183 -0.000212975 13 6 0.000128200 -0.000304003 -0.000813227 14 1 -0.000452589 0.000514222 0.000254429 15 1 0.000407116 -0.000121799 0.000603505 16 1 -0.000057773 -0.000164429 -0.000092133 17 6 -0.001512889 0.001058484 0.000516085 18 1 0.000007324 -0.000043911 0.000523213 19 1 0.001447022 -0.000780021 -0.000394743 20 1 0.000100628 0.000230887 -0.000427118 21 6 0.000235142 0.000031598 0.000168447 22 1 -0.000084135 0.000010144 0.000070242 23 1 -0.000170062 0.000131042 -0.000143833 24 1 0.000081629 -0.000063705 0.000032683 25 6 0.000065206 -0.000056549 0.000002004 26 1 0.000014478 0.000033684 -0.000043685 27 1 0.000117103 -0.000196636 0.000069252 28 6 0.000134570 -0.000181554 -0.000016427 29 1 -0.000141449 0.000204464 0.000052017 30 1 -0.000051036 -0.000023930 -0.000048721 31 6 -0.000025115 -0.000028782 -0.000169457 32 1 0.000057793 0.000142341 0.000174677 33 6 -0.000129437 0.000053209 0.000063875 34 6 -0.000250134 -0.000110259 0.000449209 35 1 0.000109818 0.000056688 -0.000290101 36 1 -0.000104311 -0.000102105 0.000011637 37 1 0.000271859 0.000066650 -0.000062960 38 6 0.000073386 0.000115341 0.000017844 39 1 0.000010448 -0.000045095 0.000002391 40 1 -0.000001974 -0.000028475 -0.000038972 41 6 0.000037147 0.000009871 -0.000031662 42 1 -0.000019549 0.000027951 -0.000005214 43 1 -0.000020279 0.000000078 0.000035720 44 6 -0.000025573 -0.000028913 -0.000010528 45 6 0.000248036 -0.000045099 -0.000075977 46 1 0.000004339 -0.000029407 -0.000086544 47 6 -0.000057899 -0.000236996 -0.000091457 48 1 0.000057927 0.000138605 0.000004637 49 1 -0.000085958 0.000065225 0.000068655 50 1 0.000073629 -0.000029021 0.000041386 51 6 0.000285039 0.000143108 0.000137738 52 1 -0.000320225 -0.000144322 0.000318980 53 1 -0.000153178 -0.000083980 -0.000483862 54 17 0.000067268 0.000115067 -0.000033010 55 7 0.000350384 0.001041379 0.000810661 56 1 -0.000264086 0.000259086 0.000114080 57 1 -0.000116223 -0.000453800 0.000201134 58 1 0.000013370 -0.000229686 -0.000996057 59 1 -0.000006842 -0.000414107 0.000022159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468632 RMS 0.000565096 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 = 0.15555 NET REACTION COORDINATE UP TO THIS POINT = 26.15137 # 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 -0.522413 -2.636930 -0.998157 2 6 0 -3.084891 0.455149 0.624434 3 6 0 -3.328782 -0.854555 0.798757 4 6 0 -2.587883 -1.616679 1.870652 5 6 0 -1.664370 -2.719817 1.306455 6 6 0 -0.746358 -2.168015 0.251984 7 1 0 -2.384746 0.927592 1.312302 8 1 0 -1.988331 -0.917120 2.462868 9 1 0 -3.293861 -2.091275 2.563223 10 1 0 -1.094498 -3.138727 2.148227 11 1 0 -2.263531 -3.542600 0.910369 12 1 0 -0.308656 -1.196913 0.493554 13 6 0 0.313484 -1.853904 -1.974445 14 1 0 1.119353 -2.460106 -2.404131 15 1 0 -0.306820 -1.539047 -2.820292 16 1 0 0.748381 -0.956666 -1.528679 17 6 0 -1.110171 -3.902908 -1.551705 18 1 0 -1.781197 -3.668262 -2.384231 19 1 0 -0.325958 -4.547843 -1.969045 20 1 0 -1.670580 -4.482397 -0.819087 21 6 0 -4.308793 -1.657929 -0.008213 22 1 0 -5.033179 -2.149994 0.651596 23 1 0 -4.870825 -1.052058 -0.717786 24 1 0 -3.810139 -2.453474 -0.575023 25 6 0 -3.641416 1.372361 -0.420422 26 1 0 -4.143557 0.808742 -1.210565 27 1 0 -4.405827 2.023138 0.022978 28 6 0 -2.544861 2.251911 -1.063189 29 1 0 -1.731311 1.605311 -1.404952 30 1 0 -2.967069 2.719916 -1.960096 31 6 0 -0.861033 3.322829 0.494415 32 1 0 -0.619642 4.189422 1.110680 33 6 0 -2.031803 3.348471 -0.161876 34 6 0 -2.947438 4.534803 -0.021586 35 1 0 -3.911093 4.248882 0.410570 36 1 0 -2.515976 5.307373 0.615798 37 1 0 -3.162707 4.979349 -0.997584 38 6 0 0.185574 2.248342 0.516234 39 1 0 0.247062 1.845133 1.536666 40 1 0 -0.087074 1.409993 -0.131060 41 6 0 1.571230 2.786157 0.103108 42 1 0 1.558359 3.016296 -0.965621 43 1 0 1.742845 3.736366 0.624391 44 6 0 2.716614 1.860288 0.425446 45 6 0 3.346687 1.193026 -0.561765 46 1 0 2.995642 1.323028 -1.582791 47 6 0 3.113085 1.811687 1.873295 48 1 0 3.599438 2.750905 2.158490 49 1 0 2.230779 1.717428 2.512505 50 1 0 3.794073 0.996554 2.121106 51 6 0 4.564702 0.376672 -0.407467 52 1 0 5.322104 0.609605 -1.153955 53 1 0 5.007813 0.399067 0.584056 54 17 0 4.278276 -1.441691 -0.745365 55 7 0 2.092321 -3.211400 0.738696 56 1 0 2.342363 -4.151010 0.433704 57 1 0 2.766598 -2.529595 0.330864 58 1 0 2.136558 -3.169002 1.755511 59 1 0 1.110748 -2.976943 0.414604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2304351 0.1677495 0.1114795 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.7319815049 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000063 -0.000067 0.000069 Rot= 1.000000 0.000002 0.000018 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97792612 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12334063D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274307 0.001252846 0.001632675 2 6 -0.000470544 -0.002041690 -0.000384931 3 6 0.000094213 0.001716628 0.000038040 4 6 -0.000100488 -0.000040989 0.000013212 5 6 -0.000078475 0.000219303 -0.000069478 6 6 0.000221497 -0.001568525 -0.001850191 7 1 0.000313787 0.000281502 0.000424988 8 1 -0.000001464 0.000001069 -0.000005460 9 1 -0.000009656 0.000017955 0.000028063 10 1 0.000045993 -0.000002098 0.000014391 11 1 0.000023695 -0.000007767 -0.000012269 12 1 0.000178523 0.000389823 0.000064791 13 6 0.000011634 -0.000109383 0.000146356 14 1 0.000090648 -0.000046349 -0.000033293 15 1 -0.000096382 0.000084362 -0.000106050 16 1 -0.000025411 -0.000098414 0.000008238 17 6 0.001384794 -0.001370855 0.000049279 18 1 -0.000076738 0.000098332 -0.000284092 19 1 -0.001044681 0.000714657 0.000238264 20 1 -0.000120623 -0.000014739 0.000061653 21 6 0.000139513 -0.000582845 -0.000153128 22 1 0.000280545 0.000261113 -0.000225638 23 1 -0.000152328 0.000087302 -0.000038139 24 1 -0.000202788 0.000163458 0.000258858 25 6 -0.000174872 0.000253447 0.000071412 26 1 0.000049274 -0.000053172 0.000062634 27 1 -0.000014395 0.000060117 -0.000088917 28 6 -0.000131276 0.000170769 0.000162863 29 1 0.000077062 -0.000068457 -0.000061937 30 1 -0.000030699 -0.000015549 -0.000010902 31 6 0.000023157 0.000027115 0.000033427 32 1 -0.000017800 0.000004500 0.000024464 33 6 -0.000046356 0.000155194 0.000138226 34 6 0.000540968 -0.000484550 0.000375637 35 1 -0.000832801 -0.000339292 0.000152328 36 1 0.000306005 0.000393976 0.000484315 37 1 0.000020009 0.000375723 -0.001012245 38 6 0.000058197 -0.000002907 -0.000063499 39 1 0.000005009 -0.000035223 -0.000009732 40 1 0.000019749 -0.000028580 -0.000021296 41 6 0.000044673 0.000017146 0.000025615 42 1 -0.000001655 0.000009717 -0.000039210 43 1 -0.000031824 0.000038808 0.000023448 44 6 0.000051140 -0.000076388 -0.000103464 45 6 -0.000089352 0.000126589 0.000007918 46 1 0.000024998 0.000007302 0.000074210 47 6 -0.000066875 -0.000201221 -0.000094682 48 1 -0.000003634 0.000075943 -0.000025978 49 1 -0.000008135 0.000057684 0.000029945 50 1 0.000040026 0.000013385 0.000033124 51 6 -0.000018955 -0.000083544 0.000067255 52 1 0.000086631 0.000101629 -0.000105110 53 1 0.000002591 -0.000029031 -0.000017806 54 17 0.000034229 -0.000087456 -0.000091015 55 7 -0.000049781 0.000360135 -0.000058208 56 1 0.000145962 -0.000072938 0.000038291 57 1 -0.000255336 -0.000219287 0.000280382 58 1 0.000176479 -0.000000359 0.000012353 59 1 -0.000063368 0.000144082 -0.000109986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041690 RMS 0.000403303 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 = 0.16037 NET REACTION COORDINATE UP TO THIS POINT = 26.31174 # 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 -0.523542 -2.634873 -0.996952 2 6 0 -3.084056 0.452916 0.623036 3 6 0 -3.329707 -0.852731 0.799471 4 6 0 -2.588415 -1.616292 1.870554 5 6 0 -1.664504 -2.719320 1.306056 6 6 0 -0.745175 -2.171464 0.250253 7 1 0 -2.385475 0.927905 1.314430 8 1 0 -1.988922 -0.917057 2.463144 9 1 0 -3.294403 -2.091257 2.562966 10 1 0 -1.093870 -3.137138 2.148060 11 1 0 -2.263164 -3.543218 0.911278 12 1 0 -0.309819 -1.196724 0.491859 13 6 0 0.313143 -1.854223 -1.974082 14 1 0 1.118074 -2.462486 -2.404493 15 1 0 -0.307337 -1.537834 -2.820203 16 1 0 0.750019 -0.959273 -1.527389 17 6 0 -1.107809 -3.905599 -1.549963 18 1 0 -1.779921 -3.671185 -2.384184 19 1 0 -0.329360 -4.546799 -1.969865 20 1 0 -1.669562 -4.484644 -0.817081 21 6 0 -4.308333 -1.658285 -0.008793 22 1 0 -5.030802 -2.148340 0.650523 23 1 0 -4.873480 -1.051806 -0.717053 24 1 0 -3.810727 -2.452874 -0.574083 25 6 0 -3.641626 1.372809 -0.419867 26 1 0 -4.143305 0.808863 -1.209655 27 1 0 -4.406182 2.023424 0.023274 28 6 0 -2.545941 2.253411 -1.062632 29 1 0 -1.732755 1.607779 -1.407872 30 1 0 -2.970828 2.722891 -1.957661 31 6 0 -0.861216 3.322526 0.495725 32 1 0 -0.620246 4.187424 1.114871 33 6 0 -2.032333 3.348698 -0.160083 34 6 0 -2.947075 4.535372 -0.021890 35 1 0 -3.929443 4.244429 0.365386 36 1 0 -2.534382 5.289771 0.650739 37 1 0 -3.121894 5.005318 -0.996565 38 6 0 0.185756 2.247955 0.514516 39 1 0 0.247173 1.840162 1.533114 40 1 0 -0.086233 1.412047 -0.136352 41 6 0 1.571588 2.786937 0.103367 42 1 0 1.559693 3.019819 -0.964923 43 1 0 1.742588 3.735965 0.627299 44 6 0 2.716396 1.860059 0.425029 45 6 0 3.346727 1.193283 -0.562100 46 1 0 2.998002 1.325195 -1.583638 47 6 0 3.112704 1.811208 1.872882 48 1 0 3.612075 2.745055 2.153086 49 1 0 2.229869 1.732621 2.513188 50 1 0 3.782787 0.987986 2.123739 51 6 0 4.564583 0.376257 -0.407852 52 1 0 5.322904 0.611568 -1.153778 53 1 0 5.007157 0.397207 0.583934 54 17 0 4.278335 -1.441739 -0.745898 55 7 0 2.091979 -3.210186 0.739468 56 1 0 2.345142 -4.150375 0.434577 57 1 0 2.765686 -2.528418 0.335839 58 1 0 2.139102 -3.168637 1.757121 59 1 0 1.110100 -2.973909 0.414707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2304247 0.1677505 0.1114706 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.7488483816 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000015 0.000063 0.000003 Rot= 1.000000 -0.000004 0.000020 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) = -1298.97793230 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11846116D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610449 -0.002894908 -0.003318310 2 6 0.000583801 0.002825900 0.000606583 3 6 -0.000224956 -0.002380797 -0.000242900 4 6 0.000002353 0.000119862 -0.000137722 5 6 0.000060503 -0.000378441 -0.000057978 6 6 -0.000506047 0.002783239 0.003196702 7 1 -0.000450646 -0.000447186 -0.000625083 8 1 0.000026442 0.000012684 0.000020599 9 1 0.000068263 -0.000015246 -0.000033033 10 1 -0.000069827 0.000013066 -0.000022986 11 1 -0.000029445 0.000034945 0.000067685 12 1 -0.000232236 -0.000843037 -0.000144597 13 6 -0.000090406 -0.000385577 -0.000448153 14 1 -0.000304058 0.000194992 0.000190640 15 1 0.000202801 -0.000011298 0.000314187 16 1 0.000163957 0.000403912 0.000019974 17 6 -0.002153012 0.001728475 0.000304647 18 1 0.000340926 -0.000040930 0.000765758 19 1 0.001716198 -0.001127134 -0.000500965 20 1 0.000230314 0.000151534 -0.000245553 21 6 -0.000044638 0.001665874 -0.000334526 22 1 -0.000753837 -0.000564327 0.000745041 23 1 0.000406122 -0.000354516 0.000219929 24 1 0.000415350 -0.000527897 -0.000438131 25 6 0.000238982 -0.000206052 0.000065489 26 1 -0.000082961 -0.000015754 -0.000204880 27 1 -0.000000687 -0.000087309 0.000141334 28 6 -0.000104041 0.000120295 -0.000092365 29 1 -0.000042222 0.000033675 0.000026337 30 1 0.000055321 -0.000001656 -0.000001135 31 6 -0.000026876 -0.000132709 0.000260511 32 1 -0.000060071 -0.000074632 -0.000084304 33 6 0.000020902 -0.000126927 0.000263972 34 6 0.000130643 0.000450427 -0.000168623 35 1 0.000008271 -0.000066517 -0.000080174 36 1 -0.000136240 -0.000042016 -0.000078819 37 1 0.000081061 -0.000056932 0.000256822 38 6 0.000018495 -0.000022224 -0.000314512 39 1 -0.000017958 0.000038879 0.000023404 40 1 -0.000021824 0.000008947 0.000029667 41 6 0.000073979 0.000146488 0.000056406 42 1 -0.000012370 -0.000034647 0.000053203 43 1 -0.000002649 -0.000025461 -0.000027928 44 6 -0.000083279 -0.000020090 -0.000065936 45 6 0.000090897 0.000020102 -0.000155724 46 1 -0.000097691 -0.000008471 0.000080270 47 6 -0.000009304 -0.000107603 -0.000105477 48 1 0.000056307 0.000091361 0.000048574 49 1 -0.000061077 -0.000024433 0.000046862 50 1 0.000061545 -0.000003949 0.000015207 51 6 0.000274767 0.000107539 -0.000078876 52 1 -0.000250615 -0.000163904 0.000208499 53 1 0.000000864 0.000090920 0.000015058 54 17 0.000048598 0.000000919 -0.000187158 55 7 -0.000305541 -0.000985352 0.001159616 56 1 -0.000368436 0.000958635 0.000115605 57 1 0.000560326 0.000528514 -0.000637697 58 1 -0.000345823 -0.000084838 -0.000687377 59 1 0.000340333 -0.000268412 0.000202338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318310 RMS 0.000672408 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 = 0.17444 NET REACTION COORDINATE UP TO THIS POINT = 26.48618 # 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 -0.520979 -2.640018 -0.998145 2 6 0 -3.085109 0.454913 0.624456 3 6 0 -3.329235 -0.854104 0.798405 4 6 0 -2.588435 -1.616256 1.870333 5 6 0 -1.664610 -2.719349 1.306588 6 6 0 -0.747158 -2.168005 0.251543 7 1 0 -2.385621 0.928143 1.313920 8 1 0 -1.988904 -0.916579 2.462463 9 1 0 -3.294285 -2.090692 2.563065 10 1 0 -1.093805 -3.136562 2.148623 11 1 0 -2.263205 -3.543206 0.911909 12 1 0 -0.309470 -1.196563 0.491714 13 6 0 0.313573 -1.855882 -1.974314 14 1 0 1.117826 -2.462513 -2.406688 15 1 0 -0.308633 -1.537572 -2.818093 16 1 0 0.750552 -0.958735 -1.527812 17 6 0 -1.108665 -3.905693 -1.551067 18 1 0 -1.778612 -3.667878 -2.382358 19 1 0 -0.324402 -4.550328 -1.969098 20 1 0 -1.669714 -4.484822 -0.818654 21 6 0 -4.309078 -1.657435 -0.008044 22 1 0 -5.030786 -2.154372 0.653484 23 1 0 -4.873612 -1.053500 -0.715595 24 1 0 -3.808143 -2.451170 -0.577365 25 6 0 -3.641870 1.372779 -0.419797 26 1 0 -4.144025 0.809012 -1.210005 27 1 0 -4.406500 2.023046 0.024328 28 6 0 -2.546628 2.254226 -1.062693 29 1 0 -1.733903 1.608215 -1.409025 30 1 0 -2.971387 2.725111 -1.956910 31 6 0 -0.862219 3.320630 0.498088 32 1 0 -0.623608 4.183803 1.119453 33 6 0 -2.032801 3.347883 -0.158331 34 6 0 -2.945642 4.536835 -0.023638 35 1 0 -3.944729 4.241868 0.321604 36 1 0 -2.552099 5.275001 0.680139 37 1 0 -3.082532 5.029179 -0.995276 38 6 0 0.185793 2.247378 0.513781 39 1 0 0.247637 1.837963 1.531663 40 1 0 -0.085947 1.412422 -0.138246 41 6 0 1.571591 2.787524 0.103548 42 1 0 1.560025 3.021046 -0.964590 43 1 0 1.742037 3.736262 0.628243 44 6 0 2.716350 1.860340 0.424760 45 6 0 3.346178 1.193364 -0.562479 46 1 0 2.994963 1.323935 -1.582828 47 6 0 3.113636 1.812238 1.872331 48 1 0 3.615131 2.746020 2.150975 49 1 0 2.230850 1.736423 2.513574 50 1 0 3.782829 0.988267 2.124127 51 6 0 4.564530 0.376968 -0.407388 52 1 0 5.323108 0.611297 -1.152415 53 1 0 5.005496 0.398926 0.585469 54 17 0 4.278983 -1.441567 -0.746780 55 7 0 2.091645 -3.210812 0.741250 56 1 0 2.338652 -4.147444 0.430235 57 1 0 2.766252 -2.528455 0.331582 58 1 0 2.141251 -3.173414 1.757341 59 1 0 1.110869 -2.972302 0.420200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2303640 0.1677259 0.1114524 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.5477214675 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000025 0.000032 -0.000039 Rot= 1.000000 -0.000007 0.000020 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97794030 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11713592D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567752 0.002188826 0.002948842 2 6 -0.000001704 -0.000913578 -0.000093260 3 6 0.000053016 0.001210574 0.000284594 4 6 -0.000065146 -0.000036015 0.000060280 5 6 -0.000041994 0.000266486 0.000001593 6 6 0.000540340 -0.002151972 -0.002751501 7 1 -0.000014656 -0.000023469 -0.000019082 8 1 -0.000009465 -0.000004106 -0.000020555 9 1 -0.000041840 -0.000000694 0.000034910 10 1 0.000008047 -0.000033367 0.000012167 11 1 0.000019453 -0.000005275 -0.000050092 12 1 0.000091221 0.000417482 0.000045882 13 6 0.000274156 0.000435718 0.000046133 14 1 0.000046147 0.000096344 -0.000084812 15 1 0.000094339 -0.000110121 0.000057838 16 1 -0.000262626 -0.000719834 -0.000198856 17 6 0.001803543 -0.001393594 0.000358972 18 1 -0.000496881 -0.000053135 -0.000800944 19 1 -0.001192070 0.000702188 0.000259346 20 1 -0.000096301 -0.000031926 0.000028182 21 6 0.000300365 -0.002133867 0.000372407 22 1 0.000826421 0.000737519 -0.000845969 23 1 -0.000550302 0.000570544 -0.000405915 24 1 -0.000548854 0.000544642 0.000563714 25 6 -0.000189749 0.000231648 0.000022427 26 1 0.000074664 0.000047265 0.000076652 27 1 0.000027761 -0.000049206 -0.000076251 28 6 0.000049816 -0.000059312 -0.000027135 29 1 -0.000101890 0.000167191 0.000062473 30 1 -0.000055541 -0.000013742 -0.000051827 31 6 -0.000183948 -0.000255835 0.000091617 32 1 0.000166271 0.000221656 0.000156143 33 6 -0.000136349 0.000017233 0.000127103 34 6 -0.000724981 0.000769619 -0.000143894 35 1 0.001362517 0.000502912 -0.000437874 36 1 -0.000517581 -0.000686080 -0.000755948 37 1 0.000031312 -0.000492225 0.001220658 38 6 0.000060727 -0.000100732 -0.000092141 39 1 0.000044039 -0.000029743 0.000052000 40 1 -0.000021756 -0.000021430 -0.000028838 41 6 -0.000053139 0.000091794 0.000030945 42 1 -0.000018387 -0.000010583 0.000044670 43 1 0.000009940 -0.000068989 -0.000034844 44 6 -0.000064832 0.000089204 0.000064118 45 6 0.000171848 -0.000125616 0.000168208 46 1 0.000006821 0.000001620 -0.000286722 47 6 0.000082498 0.000155174 0.000155197 48 1 -0.000096474 -0.000177973 -0.000011723 49 1 0.000117379 -0.000037416 -0.000074886 50 1 -0.000077891 0.000088604 -0.000030383 51 6 -0.000195042 0.000014567 0.000240945 52 1 0.000039588 0.000016246 -0.000051678 53 1 -0.000031030 -0.000043741 -0.000252230 54 17 0.000005962 0.000007133 -0.000058606 55 7 0.000882754 0.002248117 -0.000825987 56 1 0.000371116 -0.001468551 -0.000313522 57 1 -0.000725633 -0.000711647 0.000824487 58 1 0.000112106 0.000105441 0.000528751 59 1 -0.000590351 0.000018024 -0.000115779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948842 RMS 0.000607183 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 = 0.16246 NET REACTION COORDINATE UP TO THIS POINT = 26.64864 # 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 -0.522851 -2.637887 -0.996599 2 6 0 -3.084236 0.454352 0.623097 3 6 0 -3.329400 -0.852953 0.798696 4 6 0 -2.588195 -1.615769 1.870109 5 6 0 -1.665229 -2.719584 1.305783 6 6 0 -0.746193 -2.171943 0.249717 7 1 0 -2.383136 0.926316 1.310456 8 1 0 -1.987943 -0.916252 2.461623 9 1 0 -3.293921 -2.089655 2.563503 10 1 0 -1.095094 -3.137677 2.147789 11 1 0 -2.264722 -3.542896 0.911268 12 1 0 -0.310849 -1.197761 0.490214 13 6 0 0.313036 -1.856500 -1.974305 14 1 0 1.114923 -2.463876 -2.409378 15 1 0 -0.309302 -1.535691 -2.816242 16 1 0 0.752967 -0.964299 -1.526599 17 6 0 -1.106861 -3.908517 -1.548731 18 1 0 -1.781121 -3.675300 -2.382420 19 1 0 -0.327635 -4.550183 -1.969460 20 1 0 -1.667041 -4.488254 -0.816119 21 6 0 -4.307768 -1.658828 -0.009810 22 1 0 -5.029814 -2.148822 0.648815 23 1 0 -4.873426 -1.051381 -0.717641 24 1 0 -3.811021 -2.452819 -0.575340 25 6 0 -3.641863 1.373535 -0.419883 26 1 0 -4.143117 0.810397 -1.210911 27 1 0 -4.407368 2.021744 0.024914 28 6 0 -2.547898 2.256796 -1.062138 29 1 0 -1.734989 1.613701 -1.410365 30 1 0 -2.974372 2.729134 -1.954940 31 6 0 -0.862836 3.319203 0.501031 32 1 0 -0.621753 4.181676 1.124524 33 6 0 -2.033152 3.349032 -0.156020 34 6 0 -2.944532 4.539098 -0.024485 35 1 0 -3.953735 4.238763 0.279746 36 1 0 -2.574529 5.261299 0.706431 37 1 0 -3.047975 5.051143 -0.989426 38 6 0 0.185513 2.245607 0.513025 39 1 0 0.248543 1.833085 1.529685 40 1 0 -0.086345 1.412476 -0.141484 41 6 0 1.570984 2.787400 0.103715 42 1 0 1.559435 3.022216 -0.964026 43 1 0 1.740771 3.735383 0.629666 44 6 0 2.716236 1.860520 0.424431 45 6 0 3.345994 1.193194 -0.562881 46 1 0 2.995009 1.323481 -1.584052 47 6 0 3.113977 1.812269 1.871927 48 1 0 3.607968 2.749341 2.152921 49 1 0 2.232015 1.727210 2.513269 50 1 0 3.789929 0.993049 2.121153 51 6 0 4.564006 0.376539 -0.409195 52 1 0 5.320072 0.610510 -1.156470 53 1 0 5.008649 0.398961 0.580980 54 17 0 4.278420 -1.441747 -0.746802 55 7 0 2.093476 -3.207872 0.742554 56 1 0 2.345261 -4.148672 0.434293 57 1 0 2.766492 -2.525550 0.341053 58 1 0 2.140598 -3.169986 1.760338 59 1 0 1.110018 -2.972569 0.419409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2303401 0.1677427 0.1114476 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.6026995148 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000003 -0.000008 -0.000058 Rot= 1.000000 0.000001 0.000018 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) = -1298.97792932 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11100034D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627867 -0.002362172 -0.003125628 2 6 -0.000104270 0.000213101 -0.000483223 3 6 -0.000102005 -0.000917840 -0.000407932 4 6 0.000077448 0.000088529 -0.000150258 5 6 -0.000066778 -0.000237028 -0.000042513 6 6 -0.000387652 0.001967188 0.002873110 7 1 0.000235645 0.000317709 0.000422580 8 1 0.000022246 -0.000000029 0.000034727 9 1 0.000042787 -0.000018866 -0.000037626 10 1 0.000023701 -0.000023733 0.000021010 11 1 -0.000035459 -0.000015958 0.000025664 12 1 -0.000106998 -0.000406579 -0.000046856 13 6 -0.000330105 -0.000535470 0.000045692 14 1 0.000033501 -0.000200938 0.000048870 15 1 -0.000143964 0.000108565 -0.000160258 16 1 0.000310694 0.000751773 0.000228524 17 6 -0.001760782 0.001244993 -0.000532315 18 1 0.000703626 -0.000062644 0.001013616 19 1 0.001171121 -0.000647071 -0.000306285 20 1 0.000020950 -0.000013589 0.000137252 21 6 -0.000213458 0.002528542 -0.000486618 22 1 -0.001075214 -0.000765439 0.001054360 23 1 0.000586379 -0.000573938 0.000397153 24 1 0.000698563 -0.000785578 -0.000667117 25 6 0.000110115 -0.000074192 -0.000074065 26 1 -0.000005689 -0.000019051 0.000008791 27 1 -0.000064905 0.000097479 0.000053541 28 6 -0.000185004 0.000531805 0.000152869 29 1 0.000248656 -0.000326952 -0.000171304 30 1 -0.000000356 0.000001866 0.000015860 31 6 0.000061866 0.000227083 0.000413011 32 1 -0.000179606 -0.000360269 -0.000282863 33 6 0.000145494 -0.000075204 0.000162835 34 6 -0.000498510 0.000262135 -0.000481412 35 1 0.000538934 0.000490682 -0.000050677 36 1 -0.000016616 -0.000300866 -0.000364478 37 1 -0.000086253 -0.000333495 0.000830966 38 6 -0.000099380 -0.000052104 -0.000020112 39 1 -0.000010518 -0.000002432 -0.000002943 40 1 -0.000002872 0.000037547 0.000025923 41 6 -0.000035237 -0.000031537 0.000063062 42 1 0.000005900 -0.000006249 -0.000025551 43 1 -0.000003567 0.000013310 -0.000004606 44 6 0.000042128 -0.000019724 -0.000080701 45 6 -0.000233130 0.000094441 -0.000093473 46 1 0.000036232 0.000003924 0.000169454 47 6 0.000110535 0.000068237 0.000099885 48 1 -0.000115442 -0.000191927 -0.000020420 49 1 0.000115312 0.000010423 -0.000100923 50 1 -0.000082294 0.000105403 -0.000006348 51 6 -0.000135170 -0.000062190 -0.000334464 52 1 0.000208585 0.000079647 -0.000180038 53 1 0.000092269 0.000024704 0.000408067 54 17 -0.000021459 0.000014820 -0.000034780 55 7 -0.001217799 -0.002459029 0.001137240 56 1 -0.000413932 0.001958419 0.000439252 57 1 0.000897695 0.000862233 -0.001016456 58 1 -0.000269441 -0.000087659 -0.000659402 59 1 0.000835613 -0.000134807 0.000168326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125628 RMS 0.000638521 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 = 0.16163 NET REACTION COORDINATE UP TO THIS POINT = 26.81027 # 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 -0.520338 -2.643225 -0.997964 2 6 0 -3.083077 0.454601 0.621649 3 6 0 -3.328911 -0.853128 0.796929 4 6 0 -2.588094 -1.615362 1.869095 5 6 0 -1.666024 -2.720013 1.305474 6 6 0 -0.747387 -2.170554 0.250493 7 1 0 -2.384532 0.929039 1.313345 8 1 0 -1.987203 -0.915872 2.460143 9 1 0 -3.293950 -2.088374 2.562794 10 1 0 -1.096455 -3.139196 2.147386 11 1 0 -2.266306 -3.542385 0.910253 12 1 0 -0.310195 -1.198738 0.489607 13 6 0 0.313720 -1.859646 -1.974896 14 1 0 1.115560 -2.468092 -2.409905 15 1 0 -0.309893 -1.538830 -2.817082 16 1 0 0.753661 -0.964468 -1.528093 17 6 0 -1.106686 -3.911008 -1.548800 18 1 0 -1.779693 -3.676194 -2.378332 19 1 0 -0.323467 -4.554290 -1.968211 20 1 0 -1.664934 -4.490213 -0.813965 21 6 0 -4.309066 -1.656001 -0.008918 22 1 0 -5.032305 -2.150969 0.651716 23 1 0 -4.872509 -1.052728 -0.718095 24 1 0 -3.807982 -2.451024 -0.576155 25 6 0 -3.641068 1.374378 -0.420627 26 1 0 -4.141797 0.811372 -1.211941 27 1 0 -4.406932 2.022360 0.024883 28 6 0 -2.548029 2.259457 -1.062758 29 1 0 -1.735944 1.615725 -1.415836 30 1 0 -2.977246 2.734169 -1.953084 31 6 0 -0.863924 3.317255 0.504573 32 1 0 -0.625058 4.176833 1.130630 33 6 0 -2.032900 3.349009 -0.154340 34 6 0 -2.942849 4.540687 -0.024427 35 1 0 -3.959611 4.243021 0.255367 36 1 0 -2.583503 5.251163 0.723253 37 1 0 -3.025102 5.066876 -0.982672 38 6 0 0.184505 2.243776 0.513332 39 1 0 0.248113 1.827332 1.528416 40 1 0 -0.087746 1.413074 -0.144180 41 6 0 1.569837 2.786947 0.104932 42 1 0 1.558075 3.022613 -0.962655 43 1 0 1.738614 3.734704 0.631529 44 6 0 2.716306 1.860927 0.424528 45 6 0 3.344934 1.193646 -0.563464 46 1 0 2.992387 1.324075 -1.583797 47 6 0 3.114812 1.812917 1.871499 48 1 0 3.583297 2.761639 2.159219 49 1 0 2.234397 1.699987 2.511993 50 1 0 3.812624 1.009876 2.115343 51 6 0 4.564117 0.377582 -0.412437 52 1 0 5.318831 0.612487 -1.161916 53 1 0 5.010674 0.400537 0.577782 54 17 0 4.278554 -1.441124 -0.747734 55 7 0 2.092085 -3.207391 0.747651 56 1 0 2.347286 -4.140753 0.433309 57 1 0 2.763979 -2.520046 0.343532 58 1 0 2.137935 -3.173244 1.764031 59 1 0 1.111410 -2.971985 0.423070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302564 0.1677443 0.1114376 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.4489355887 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000005 0.000057 0.000030 Rot= 1.000000 -0.000003 0.000007 -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) = -1298.97793394 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 0.10681321D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528906 0.001513901 0.002174675 2 6 0.000450907 0.000632695 0.000603509 3 6 0.000140006 0.000528164 0.000429295 4 6 -0.000057194 -0.000028741 0.000020567 5 6 -0.000100700 0.000149545 -0.000002197 6 6 0.000456955 -0.001740808 -0.002063544 7 1 -0.000434196 -0.000478672 -0.000661095 8 1 -0.000038159 -0.000011160 -0.000035831 9 1 -0.000042368 -0.000008002 0.000021360 10 1 0.000006699 0.000017444 0.000024899 11 1 0.000018076 -0.000021038 -0.000031576 12 1 0.000097031 0.000523752 0.000094727 13 6 0.000250397 0.000131081 -0.000243254 14 1 -0.000073684 0.000250127 -0.000004542 15 1 0.000203612 -0.000156350 0.000210025 16 1 -0.000196968 -0.000527154 -0.000163301 17 6 0.001274929 -0.000989478 0.000736654 18 1 -0.000541719 0.000069009 -0.000851344 19 1 -0.000674867 0.000388554 0.000105982 20 1 0.000000461 0.000015982 -0.000075040 21 6 0.000277390 -0.002119212 0.000057021 22 1 0.000717356 0.000603046 -0.000611280 23 1 -0.000432818 0.000572946 -0.000388867 24 1 -0.000606334 0.000491687 0.000480811 25 6 0.000076100 0.000098251 0.000042059 26 1 -0.000069898 -0.000009809 -0.000058582 27 1 0.000080489 -0.000087634 -0.000023525 28 6 0.000121655 -0.000209944 -0.000296825 29 1 -0.000261831 0.000263704 0.000175167 30 1 0.000069478 -0.000027217 0.000023074 31 6 -0.000060922 -0.000425165 0.000073141 32 1 0.000126564 0.000298652 0.000194709 33 6 -0.000215566 0.000016559 -0.000043679 34 6 -0.000229377 0.000303654 0.000247415 35 1 0.000532801 0.000225564 0.000094340 36 1 -0.000057173 -0.000260788 -0.000401548 37 1 -0.000052456 -0.000162925 0.000161821 38 6 -0.000062052 -0.000172713 -0.000009563 39 1 -0.000030208 0.000072199 -0.000019664 40 1 0.000013799 0.000045764 0.000069475 41 6 -0.000073634 -0.000044734 0.000019913 42 1 0.000003388 -0.000000722 -0.000007419 43 1 0.000016101 0.000001160 -0.000003035 44 6 -0.000022343 0.000022359 -0.000021865 45 6 0.000058975 0.000010326 -0.000048817 46 1 -0.000022388 0.000002566 -0.000014697 47 6 0.000176384 0.000094560 0.000493095 48 1 -0.000230427 -0.000595217 -0.000087789 49 1 0.000462048 0.000077061 -0.000314366 50 1 -0.000399690 0.000419217 -0.000011913 51 6 0.000162572 0.000155513 -0.000057007 52 1 -0.000146226 -0.000117717 0.000186315 53 1 -0.000059362 0.000029242 -0.000193078 54 17 -0.000118205 0.000005500 -0.000007666 55 7 0.000733680 0.002373576 -0.000781853 56 1 0.000210856 -0.001480714 -0.000260088 57 1 -0.000426832 -0.000562911 0.000530566 58 1 0.000020474 0.000008600 0.000535630 59 1 -0.000492685 -0.000173137 -0.000011396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373576 RMS 0.000497632 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 = 0.15799 NET REACTION COORDINATE UP TO THIS POINT = 26.96826 # 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 -0.521507 -2.642844 -0.996501 2 6 0 -3.083069 0.456409 0.621421 3 6 0 -3.328513 -0.851688 0.796583 4 6 0 -2.588318 -1.614859 1.868409 5 6 0 -1.666912 -2.720277 1.305116 6 6 0 -0.746694 -2.173412 0.249545 7 1 0 -2.382351 0.927984 1.308748 8 1 0 -1.987225 -0.915745 2.459561 9 1 0 -3.294854 -2.087283 2.561940 10 1 0 -1.097982 -3.139362 2.147493 11 1 0 -2.267537 -3.542623 0.910174 12 1 0 -0.312779 -1.197927 0.488392 13 6 0 0.313562 -1.861950 -1.975224 14 1 0 1.115857 -2.469626 -2.409556 15 1 0 -0.309422 -1.542891 -2.817714 16 1 0 0.752986 -0.967676 -1.529088 17 6 0 -1.104495 -3.914460 -1.546158 18 1 0 -1.778727 -3.682966 -2.379210 19 1 0 -0.322754 -4.556479 -1.965343 20 1 0 -1.663012 -4.493254 -0.811385 21 6 0 -4.307488 -1.656707 -0.012012 22 1 0 -5.031156 -2.145938 0.647516 23 1 0 -4.870137 -1.049447 -0.721617 24 1 0 -3.810695 -2.452354 -0.576581 25 6 0 -3.640935 1.375530 -0.421404 26 1 0 -4.142306 0.812605 -1.212717 27 1 0 -4.406677 2.023085 0.024311 28 6 0 -2.548535 2.260953 -1.063703 29 1 0 -1.736372 1.618922 -1.416353 30 1 0 -2.977244 2.736484 -1.953600 31 6 0 -0.864958 3.314796 0.506569 32 1 0 -0.624965 4.173839 1.134108 33 6 0 -2.033127 3.349545 -0.154093 34 6 0 -2.939873 4.544050 -0.022762 35 1 0 -3.950781 4.253557 0.274962 36 1 0 -2.568705 5.259458 0.711208 37 1 0 -3.034617 5.061519 -0.981907 38 6 0 0.183100 2.241103 0.514779 39 1 0 0.246711 1.825282 1.529933 40 1 0 -0.089304 1.410439 -0.142400 41 6 0 1.568069 2.785060 0.105819 42 1 0 1.555438 3.020536 -0.961759 43 1 0 1.736035 3.733075 0.632083 44 6 0 2.716238 1.860704 0.424704 45 6 0 3.344474 1.193968 -0.564081 46 1 0 2.989200 1.323683 -1.583449 47 6 0 3.115057 1.813343 1.871302 48 1 0 3.551233 2.776094 2.167396 49 1 0 2.237050 1.665523 2.510121 50 1 0 3.839919 1.031384 2.109254 51 6 0 4.564048 0.378260 -0.415312 52 1 0 5.315721 0.610686 -1.167421 53 1 0 5.014130 0.403032 0.572729 54 17 0 4.277642 -1.441128 -0.747136 55 7 0 2.093849 -3.203593 0.747036 56 1 0 2.347013 -4.143019 0.438699 57 1 0 2.766551 -2.520054 0.342452 58 1 0 2.139624 -3.165985 1.764621 59 1 0 1.110852 -2.971514 0.424336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302392 0.1677849 0.1114438 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.5367874028 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000026 0.000018 -0.000014 Rot= 1.000000 0.000009 -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) = -1298.97794470 A.U. after 10 cycles NFock= 10 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 0.10443864D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000415056 -0.001357197 -0.001760341 2 6 -0.000333961 -0.000767720 -0.000655490 3 6 -0.000026148 -0.000109310 -0.000481827 4 6 0.000015745 0.000110702 -0.000089756 5 6 0.000013301 -0.000136954 -0.000065993 6 6 -0.000211938 0.001392812 0.001640872 7 1 0.000398912 0.000415928 0.000597088 8 1 0.000019083 -0.000004007 0.000042155 9 1 0.000024330 -0.000013838 -0.000008256 10 1 0.000005189 -0.000006365 0.000014525 11 1 -0.000000928 0.000012814 0.000026003 12 1 -0.000154265 -0.000588320 -0.000116103 13 6 -0.000129762 -0.000190515 0.000050077 14 1 -0.000013785 -0.000087292 0.000074150 15 1 -0.000040387 0.000045146 -0.000043381 16 1 0.000089976 0.000252433 0.000043681 17 6 -0.000711275 0.000528778 -0.000263471 18 1 0.000405440 -0.000088769 0.000571930 19 1 0.000404273 -0.000174766 -0.000082135 20 1 -0.000004776 -0.000021456 -0.000000804 21 6 -0.000107061 0.001668669 -0.000097978 22 1 -0.000607462 -0.000346413 0.000467165 23 1 0.000283145 -0.000418724 0.000297851 24 1 0.000477025 -0.000510972 -0.000391117 25 6 -0.000086841 0.000053234 -0.000117650 26 1 0.000044408 0.000023899 0.000085796 27 1 -0.000039514 0.000079484 -0.000001007 28 6 -0.000192536 0.000340435 0.000165185 29 1 0.000190837 -0.000223084 -0.000078083 30 1 -0.000033181 -0.000033211 -0.000038353 31 6 -0.000080087 0.000062990 0.000095451 32 1 -0.000012009 -0.000030244 -0.000084085 33 6 -0.000029280 0.000224943 0.000141007 34 6 0.000958235 -0.000733218 0.000197853 35 1 -0.001063704 -0.000481716 0.000442803 36 1 0.000485797 0.000587919 0.000654558 37 1 -0.000133385 0.000414866 -0.001240664 38 6 -0.000061197 -0.000099598 0.000064432 39 1 0.000035562 0.000005528 0.000056499 40 1 -0.000008851 -0.000049588 -0.000020864 41 6 -0.000105853 -0.000103515 0.000038523 42 1 -0.000001855 -0.000002060 -0.000037199 43 1 0.000011506 0.000014869 -0.000017611 44 6 0.000006150 0.000003920 -0.000091675 45 6 -0.000044761 0.000059064 0.000143775 46 1 0.000033386 -0.000001995 -0.000109927 47 6 0.000389472 0.000165025 0.001118569 48 1 -0.000468842 -0.001348527 -0.000215304 49 1 0.001056290 0.000227680 -0.000662189 50 1 -0.000979092 0.000951678 -0.000084119 51 6 -0.000210510 0.000020032 -0.000141881 52 1 0.000210677 0.000088451 -0.000187306 53 1 0.000022948 -0.000015348 0.000104010 54 17 -0.000029751 0.000038331 -0.000021150 55 7 -0.000230006 -0.001444926 0.000654521 56 1 -0.000236108 0.001180786 0.000308510 57 1 0.000126120 0.000236130 -0.000248687 58 1 0.000013799 0.000066870 -0.000487658 59 1 0.000252452 0.000116232 -0.000154925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760341 RMS 0.000454407 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 = 0.16137 NET REACTION COORDINATE UP TO THIS POINT = 27.12964 # 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 -0.519960 -2.646329 -0.997713 2 6 0 -3.082960 0.455661 0.619334 3 6 0 -3.328488 -0.851796 0.794221 4 6 0 -2.588809 -1.614471 1.866987 5 6 0 -1.667126 -2.720229 1.304878 6 6 0 -0.747834 -2.172309 0.249728 7 1 0 -2.384407 0.929698 1.311302 8 1 0 -1.988058 -0.915470 2.458742 9 1 0 -3.295858 -2.086726 2.559981 10 1 0 -1.098364 -3.138531 2.147691 11 1 0 -2.267529 -3.542888 0.910396 12 1 0 -0.312117 -1.199904 0.487751 13 6 0 0.314430 -1.864228 -1.975333 14 1 0 1.118947 -2.471827 -2.406102 15 1 0 -0.307437 -1.548074 -2.820005 16 1 0 0.751203 -0.967335 -1.530406 17 6 0 -1.103739 -3.916311 -1.546328 18 1 0 -1.775330 -3.684820 -2.378582 19 1 0 -0.319397 -4.559008 -1.962592 20 1 0 -1.663288 -4.494651 -0.812170 21 6 0 -4.308320 -1.654377 -0.011896 22 1 0 -5.032932 -2.146811 0.647456 23 1 0 -4.870446 -1.051369 -0.722416 24 1 0 -3.807493 -2.450147 -0.577568 25 6 0 -3.641766 1.376713 -0.421762 26 1 0 -4.143070 0.814632 -1.213270 27 1 0 -4.407033 2.024815 0.024298 28 6 0 -2.548413 2.261476 -1.062738 29 1 0 -1.736114 1.617057 -1.413755 30 1 0 -2.975625 2.735751 -1.954096 31 6 0 -0.864592 3.314980 0.506922 32 1 0 -0.622651 4.175531 1.131729 33 6 0 -2.032697 3.350441 -0.153761 34 6 0 -2.938530 4.544932 -0.020936 35 1 0 -3.938260 4.258913 0.322875 36 1 0 -2.541602 5.279895 0.681989 37 1 0 -3.070335 5.037966 -0.990493 38 6 0 0.182306 2.239880 0.517038 39 1 0 0.246678 1.826634 1.533339 40 1 0 -0.090957 1.407593 -0.138122 41 6 0 1.566534 2.783542 0.106149 42 1 0 1.552491 3.017547 -0.961778 43 1 0 1.734482 3.732319 0.630988 44 6 0 2.715509 1.860431 0.424789 45 6 0 3.344055 1.194690 -0.564380 46 1 0 2.989351 1.324894 -1.584098 47 6 0 3.115764 1.813288 1.871031 48 1 0 3.558344 2.771008 2.164264 49 1 0 2.240884 1.672591 2.511324 50 1 0 3.834494 1.028836 2.109188 51 6 0 4.563870 0.379237 -0.416760 52 1 0 5.315305 0.612238 -1.169489 53 1 0 5.014562 0.403593 0.570982 54 17 0 4.277611 -1.440308 -0.747485 55 7 0 2.093625 -3.203533 0.749846 56 1 0 2.348942 -4.140259 0.443830 57 1 0 2.765567 -2.519353 0.343050 58 1 0 2.138504 -3.161671 1.766447 59 1 0 1.112052 -2.971478 0.422281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302095 0.1677902 0.1114361 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.5268893489 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000076 -0.000014 0.000075 Rot= 1.000000 0.000027 -0.000020 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97798038 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10928291D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000447570 0.001145312 0.001947080 2 6 0.000402533 0.001119645 0.000652638 3 6 0.000084690 0.000188179 0.000496667 4 6 -0.000079348 -0.000019174 -0.000015053 5 6 -0.000135549 0.000121625 0.000002283 6 6 0.000285920 -0.001677883 -0.001791062 7 1 -0.000440591 -0.000452580 -0.000663481 8 1 -0.000027603 0.000010400 -0.000056952 9 1 -0.000039677 -0.000007152 0.000034155 10 1 0.000049323 -0.000014049 0.000027268 11 1 0.000016477 -0.000007072 -0.000036658 12 1 0.000209391 0.000701361 0.000109298 13 6 0.000241085 -0.000127322 -0.000177095 14 1 -0.000010833 0.000122210 -0.000061274 15 1 0.000045793 -0.000045123 0.000027653 16 1 -0.000068740 -0.000151670 -0.000022240 17 6 0.000773084 -0.000594637 0.000399742 18 1 -0.000363610 0.000076735 -0.000606652 19 1 -0.000312126 0.000090701 -0.000029746 20 1 -0.000029834 -0.000023939 0.000114649 21 6 0.000375337 -0.001706581 -0.000309297 22 1 0.000356464 0.000244584 -0.000192766 23 1 -0.000356869 0.000601169 -0.000410843 24 1 -0.000515889 0.000300848 0.000374399 25 6 0.000057448 -0.000039075 0.000158612 26 1 -0.000072507 -0.000047987 -0.000098890 27 1 0.000017798 -0.000079779 0.000052585 28 6 0.000183190 -0.000170536 -0.000144819 29 1 -0.000189960 0.000249028 0.000098182 30 1 0.000048320 0.000025268 0.000039161 31 6 0.000061092 -0.000000872 0.000018787 32 1 -0.000024433 -0.000104328 -0.000054798 33 6 0.000044425 0.000030264 0.000008290 34 6 0.000214647 0.000154819 0.000256797 35 1 0.000043927 -0.000111226 -0.000040854 36 1 -0.000087026 -0.000050344 -0.000051807 37 1 -0.000069106 -0.000019345 -0.000078593 38 6 -0.000169573 -0.000027639 0.000127894 39 1 -0.000018037 0.000016411 -0.000029433 40 1 0.000024757 0.000098460 0.000074118 41 6 -0.000012304 -0.000081717 -0.000058881 42 1 0.000024252 0.000018236 -0.000007731 43 1 0.000023552 0.000041934 -0.000006812 44 6 -0.000010628 -0.000062645 -0.000121455 45 6 -0.000030225 0.000009069 -0.000130681 46 1 -0.000027529 0.000000182 0.000049969 47 6 0.000210713 -0.000073178 -0.000249584 48 1 0.000165286 0.000219372 0.000136461 49 1 -0.000405689 0.000020681 0.000141712 50 1 0.000061208 -0.000177282 0.000103933 51 6 0.000005501 0.000056558 -0.000133075 52 1 0.000022374 -0.000010037 -0.000020053 53 1 0.000051366 0.000050370 0.000134718 54 17 -0.000074342 0.000008632 -0.000071186 55 7 -0.000175986 0.001406196 -0.000259550 56 1 0.000205481 -0.000960783 -0.000196094 57 1 -0.000050525 -0.000135650 0.000127121 58 1 -0.000117753 -0.000001332 0.000170257 59 1 0.000058429 -0.000147309 0.000242986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947080 RMS 0.000381085 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 = 0.16924 NET REACTION COORDINATE UP TO THIS POINT = 27.29888 # 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 -0.521048 -2.645421 -0.996701 2 6 0 -3.084860 0.458151 0.621906 3 6 0 -3.328729 -0.850862 0.794571 4 6 0 -2.589331 -1.614286 1.866730 5 6 0 -1.667464 -2.719936 1.304563 6 6 0 -0.747547 -2.173665 0.248474 7 1 0 -2.385128 0.929372 1.310538 8 1 0 -1.988733 -0.915239 2.458412 9 1 0 -3.296477 -2.086628 2.559697 10 1 0 -1.098066 -3.137769 2.147313 11 1 0 -2.267448 -3.543077 0.910468 12 1 0 -0.315639 -1.196441 0.485138 13 6 0 0.314313 -1.865572 -1.976094 14 1 0 1.121418 -2.471875 -2.403584 15 1 0 -0.306537 -1.553964 -2.823337 16 1 0 0.747599 -0.966062 -1.532986 17 6 0 -1.101614 -3.919157 -1.544081 18 1 0 -1.771962 -3.690940 -2.380607 19 1 0 -0.317473 -4.563153 -1.957488 20 1 0 -1.662441 -4.495613 -0.808629 21 6 0 -4.305833 -1.655967 -0.016863 22 1 0 -5.028942 -2.149381 0.641563 23 1 0 -4.869689 -1.047145 -0.724626 24 1 0 -3.807723 -2.449201 -0.583811 25 6 0 -3.641790 1.377634 -0.420892 26 1 0 -4.143430 0.815218 -1.212334 27 1 0 -4.406904 2.026024 0.024510 28 6 0 -2.547549 2.261372 -1.062239 29 1 0 -1.735142 1.617628 -1.411921 30 1 0 -2.973965 2.735236 -1.954186 31 6 0 -0.863907 3.315513 0.507077 32 1 0 -0.623499 4.175774 1.131440 33 6 0 -2.031619 3.350920 -0.153916 34 6 0 -2.939211 4.543754 -0.019343 35 1 0 -3.929848 4.255044 0.350991 36 1 0 -2.531754 5.291579 0.664670 37 1 0 -3.096356 5.020846 -0.994299 38 6 0 0.182798 2.240847 0.519207 39 1 0 0.247847 1.830257 1.536461 40 1 0 -0.090616 1.407028 -0.133552 41 6 0 1.566893 2.783321 0.105482 42 1 0 1.551611 3.015987 -0.962753 43 1 0 1.736322 3.732990 0.628686 44 6 0 2.715748 1.860019 0.423746 45 6 0 3.344083 1.194726 -0.565511 46 1 0 2.988878 1.325065 -1.584619 47 6 0 3.114253 1.811724 1.870993 48 1 0 3.586895 2.757497 2.160034 49 1 0 2.231722 1.703916 2.509322 50 1 0 3.806548 1.005313 2.117397 51 6 0 4.563986 0.379615 -0.416614 52 1 0 5.316824 0.612970 -1.167812 53 1 0 5.012437 0.404352 0.572398 54 17 0 4.277732 -1.440128 -0.748148 55 7 0 2.092313 -3.200907 0.749981 56 1 0 2.341899 -4.144069 0.452400 57 1 0 2.767656 -2.523606 0.337133 58 1 0 2.138222 -3.151878 1.766427 59 1 0 1.111581 -2.967959 0.425454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2302112 0.1678114 0.1114426 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.5325152425 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000072 -0.000070 0.000051 Rot= 1.000000 0.000023 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) = -1298.97798749 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 0.11551634D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423485 -0.001163972 -0.001530229 2 6 -0.000382788 -0.001166861 -0.000642839 3 6 -0.000067113 0.000033562 -0.000564394 4 6 0.000001573 0.000037817 -0.000065207 5 6 0.000078917 -0.000043241 -0.000044178 6 6 -0.000209713 0.001489056 0.001328963 7 1 0.000355163 0.000410708 0.000606429 8 1 0.000028864 0.000006475 0.000050358 9 1 0.000015663 -0.000011446 -0.000002189 10 1 -0.000040013 -0.000009089 0.000012587 11 1 -0.000038301 -0.000005629 0.000015877 12 1 -0.000205140 -0.000784128 -0.000124401 13 6 -0.000130393 0.000141847 0.000008858 14 1 -0.000026271 -0.000039677 0.000053297 15 1 0.000071512 -0.000031660 0.000115669 16 1 -0.000037995 -0.000130978 -0.000077335 17 6 -0.000282382 0.000120910 0.000032105 18 1 0.000216976 -0.000083679 0.000418837 19 1 0.000114278 0.000086956 0.000035142 20 1 0.000068626 0.000127379 -0.000239139 21 6 -0.000426175 0.001610793 0.000217963 22 1 -0.000281059 -0.000046959 0.000147534 23 1 0.000353844 -0.000592850 0.000421413 24 1 0.000526596 -0.000419663 -0.000374099 25 6 -0.000089870 0.000101729 -0.000044077 26 1 0.000058310 0.000018676 0.000069147 27 1 -0.000074602 0.000107476 -0.000025571 28 6 -0.000108966 0.000147213 0.000119596 29 1 0.000082547 -0.000142765 -0.000049305 30 1 0.000032240 -0.000011077 0.000049828 31 6 -0.000035630 -0.000113218 -0.000125237 32 1 0.000200492 0.000341560 0.000226547 33 6 -0.000085670 0.000016088 -0.000106898 34 6 -0.000472414 0.000206670 0.000027482 35 1 0.000520552 0.000304307 -0.000271387 36 1 -0.000232005 -0.000380037 -0.000322928 37 1 0.000104596 -0.000190821 0.000675833 38 6 0.000067898 -0.000027882 0.000025692 39 1 -0.000008491 -0.000014345 -0.000008906 40 1 -0.000030706 -0.000029716 -0.000021194 41 6 0.000011332 0.000084021 -0.000011112 42 1 -0.000003911 0.000009429 0.000016069 43 1 -0.000009973 -0.000057530 -0.000017622 44 6 -0.000094454 0.000088858 0.000234785 45 6 0.000152490 -0.000127709 0.000026638 46 1 -0.000012731 -0.000008870 -0.000223090 47 6 -0.000290566 0.000007154 0.000361186 48 1 -0.000135312 -0.000312790 -0.000196030 49 1 0.000503082 0.000045663 -0.000168112 50 1 -0.000131809 0.000148023 -0.000102427 51 6 -0.000130250 0.000072113 0.000083234 52 1 0.000018323 -0.000051262 -0.000038239 53 1 0.000025287 0.000005606 0.000017817 54 17 0.000042744 0.000030847 -0.000123051 55 7 0.000780708 -0.000681532 0.000158753 56 1 -0.000182353 0.000691298 0.000119740 57 1 -0.000207969 -0.000026474 0.000169890 58 1 0.000104707 0.000119211 0.000048741 59 1 -0.000495777 0.000094417 -0.000376816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610793 RMS 0.000345650 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 = 0.16937 NET REACTION COORDINATE UP TO THIS POINT = 27.46825 # 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 -0.519148 -2.650296 -0.998368 2 6 0 -3.085068 0.457478 0.620069 3 6 0 -3.329112 -0.850447 0.792466 4 6 0 -2.589689 -1.613695 1.864999 5 6 0 -1.668641 -2.719846 1.302979 6 6 0 -0.749219 -2.173820 0.246821 7 1 0 -2.387542 0.930231 1.312691 8 1 0 -1.988681 -0.914840 2.456656 9 1 0 -3.296892 -2.085638 2.558064 10 1 0 -1.099864 -3.138105 2.145755 11 1 0 -2.269574 -3.542484 0.909151 12 1 0 -0.315563 -1.199916 0.482299 13 6 0 0.315550 -1.870341 -1.977905 14 1 0 1.123145 -2.476857 -2.403750 15 1 0 -0.304880 -1.560256 -2.825411 16 1 0 0.748154 -0.970585 -1.536133 17 6 0 -1.099457 -3.922935 -1.543429 18 1 0 -1.768044 -3.696528 -2.380469 19 1 0 -0.313378 -4.565903 -1.953985 20 1 0 -1.661598 -4.498965 -0.809898 21 6 0 -4.306626 -1.653532 -0.016247 22 1 0 -5.028852 -2.149442 0.641227 23 1 0 -4.871151 -1.049458 -0.724300 24 1 0 -3.803560 -2.445334 -0.584480 25 6 0 -3.642487 1.379493 -0.420732 26 1 0 -4.144087 0.818412 -1.213040 27 1 0 -4.407412 2.028055 0.025422 28 6 0 -2.547366 2.263134 -1.060136 29 1 0 -1.734944 1.618566 -1.408881 30 1 0 -2.972144 2.737542 -1.952473 31 6 0 -0.862973 3.317678 0.507720 32 1 0 -0.618819 4.179432 1.131191 33 6 0 -2.031750 3.352720 -0.151775 34 6 0 -2.941257 4.543995 -0.015799 35 1 0 -3.930705 4.252009 0.348823 36 1 0 -2.540188 5.289420 0.671508 37 1 0 -3.096539 5.024346 -0.987153 38 6 0 0.183005 2.241736 0.518834 39 1 0 0.248041 1.830372 1.535826 40 1 0 -0.091104 1.408319 -0.134342 41 6 0 1.567039 2.783773 0.105460 42 1 0 1.551938 3.017996 -0.962354 43 1 0 1.737568 3.732278 0.630159 44 6 0 2.714275 1.858776 0.422873 45 6 0 3.343641 1.194628 -0.566844 46 1 0 2.990327 1.325749 -1.586860 47 6 0 3.114400 1.809081 1.869449 48 1 0 3.619168 2.741316 2.147696 49 1 0 2.232432 1.735344 2.512035 50 1 0 3.781614 0.982099 2.119034 51 6 0 4.563220 0.379689 -0.415882 52 1 0 5.317352 0.612627 -1.165340 53 1 0 5.009720 0.404128 0.573870 54 17 0 4.277456 -1.439803 -0.749208 55 7 0 2.094361 -3.196988 0.756074 56 1 0 2.352650 -4.137551 0.461876 57 1 0 2.765617 -2.515643 0.347017 58 1 0 2.135661 -3.142803 1.772727 59 1 0 1.111442 -2.970504 0.422627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2301695 0.1677862 0.1114140 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.4783520468 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000103 -0.000006 0.000125 Rot= 1.000000 0.000017 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) = -1298.97799540 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11749750D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197795 0.000770072 0.001071977 2 6 0.000220811 0.000924872 0.000293246 3 6 0.000041782 -0.000014646 0.000445561 4 6 -0.000054949 0.000037796 -0.000028410 5 6 -0.000152523 -0.000016549 -0.000086872 6 6 0.000218946 -0.001106294 -0.000943997 7 1 -0.000135575 -0.000167213 -0.000306040 8 1 -0.000019183 -0.000001336 -0.000032476 9 1 -0.000033096 -0.000013332 0.000028893 10 1 0.000067949 -0.000029419 0.000041228 11 1 0.000015570 -0.000005852 -0.000012581 12 1 0.000230640 0.000735258 0.000166903 13 6 0.000042046 -0.000330576 0.000040602 14 1 0.000071437 -0.000041444 -0.000085506 15 1 -0.000100516 0.000024607 -0.000120761 16 1 0.000082394 0.000179557 0.000129174 17 6 0.000158106 -0.000401906 -0.000183238 18 1 -0.000101088 0.000081744 -0.000211560 19 1 0.000065805 -0.000235782 -0.000160206 20 1 -0.000093629 -0.000101578 0.000308411 21 6 0.000586137 -0.000965907 -0.000546281 22 1 -0.000116039 -0.000126648 0.000223835 23 1 -0.000246325 0.000508451 -0.000361341 24 1 -0.000382965 0.000077107 0.000192564 25 6 -0.000077843 -0.000046705 0.000098290 26 1 0.000005410 0.000007217 0.000003315 27 1 0.000052928 -0.000104770 -0.000008103 28 6 0.000040719 0.000063876 -0.000020969 29 1 0.000004958 0.000002684 -0.000043969 30 1 -0.000012642 -0.000003537 -0.000023105 31 6 0.000170063 0.000414034 0.000250496 32 1 -0.000237240 -0.000432558 -0.000289387 33 6 0.000153266 0.000101204 0.000147419 34 6 0.000212109 -0.000681866 -0.000072994 35 1 -0.000720183 -0.000092362 0.000229649 36 1 0.000472967 0.000368931 0.000517493 37 1 0.000015193 0.000278979 -0.000599030 38 6 -0.000115031 0.000133350 0.000004786 39 1 -0.000023507 -0.000011336 -0.000016645 40 1 -0.000013447 0.000059302 0.000021840 41 6 0.000020590 -0.000011160 -0.000034483 42 1 0.000008067 0.000016466 -0.000030259 43 1 -0.000001889 0.000045717 0.000032104 44 6 0.000042216 -0.000090779 -0.000276023 45 6 -0.000098136 0.000022177 0.000050434 46 1 0.000014740 0.000003868 0.000029029 47 6 0.000290095 -0.000159235 0.000243232 48 1 -0.000100886 -0.000253249 -0.000010680 49 1 0.000152446 -0.000035656 -0.000029657 50 1 -0.000230308 0.000407959 -0.000059004 51 6 -0.000237009 -0.000139954 0.000040333 52 1 0.000199156 0.000117847 -0.000190642 53 1 0.000064411 0.000003371 0.000123403 54 17 -0.000019109 0.000049074 -0.000012557 55 7 -0.001648622 0.000526999 0.000279487 56 1 0.000157036 -0.000240873 -0.000028185 57 1 0.000522409 0.000326723 -0.000598554 58 1 -0.000285572 -0.000214181 -0.000182759 59 1 0.001054706 -0.000212539 0.000592572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648622 RMS 0.000320324 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 = 0.16517 NET REACTION COORDINATE UP TO THIS POINT = 27.63342 # 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 -0.519367 -2.651208 -0.997599 2 6 0 -3.086513 0.459842 0.621987 3 6 0 -3.329178 -0.849614 0.792542 4 6 0 -2.590343 -1.613700 1.864618 5 6 0 -1.669417 -2.719913 1.302011 6 6 0 -0.749466 -2.174185 0.245527 7 1 0 -2.389554 0.932160 1.314054 8 1 0 -1.989201 -0.915195 2.456431 9 1 0 -3.297845 -2.085779 2.557424 10 1 0 -1.100430 -3.138943 2.144441 11 1 0 -2.270457 -3.542229 0.907783 12 1 0 -0.320516 -1.194979 0.479186 13 6 0 0.315521 -1.872999 -1.978224 14 1 0 1.124969 -2.479606 -2.401631 15 1 0 -0.304484 -1.566454 -2.828249 16 1 0 0.746068 -0.970883 -1.537729 17 6 0 -1.095201 -3.929861 -1.540941 18 1 0 -1.762950 -3.707694 -2.380712 19 1 0 -0.307598 -4.575248 -1.947586 20 1 0 -1.657100 -4.503224 -0.803533 21 6 0 -4.304110 -1.654499 -0.021395 22 1 0 -5.025156 -2.153983 0.635678 23 1 0 -4.870336 -1.045176 -0.726464 24 1 0 -3.803158 -2.443542 -0.592247 25 6 0 -3.642639 1.380105 -0.420631 26 1 0 -4.142241 0.818186 -1.213075 27 1 0 -4.408555 2.027667 0.023697 28 6 0 -2.547811 2.264361 -1.060378 29 1 0 -1.735863 1.620066 -1.411251 30 1 0 -2.974022 2.739660 -1.951695 31 6 0 -0.863637 3.318101 0.508868 32 1 0 -0.623886 4.176989 1.134831 33 6 0 -2.032282 3.352591 -0.150533 34 6 0 -2.941365 4.544497 -0.012436 35 1 0 -3.939835 4.254201 0.332991 36 1 0 -2.544783 5.278562 0.692719 37 1 0 -3.078159 5.040912 -0.979099 38 6 0 0.182829 2.243127 0.517841 39 1 0 0.247398 1.827847 1.533406 40 1 0 -0.091480 1.412137 -0.138435 41 6 0 1.567503 2.785250 0.106725 42 1 0 1.553204 3.023021 -0.960306 43 1 0 1.738645 3.731794 0.634812 44 6 0 2.713764 1.858318 0.422235 45 6 0 3.342251 1.194080 -0.567506 46 1 0 2.989696 1.325949 -1.587607 47 6 0 3.118004 1.808238 1.867805 48 1 0 3.647734 2.729526 2.136704 49 1 0 2.238501 1.760018 2.515949 50 1 0 3.766775 0.967146 2.118343 51 6 0 4.561998 0.379216 -0.416195 52 1 0 5.317149 0.614241 -1.165003 53 1 0 5.007915 0.403445 0.573802 54 17 0 4.277390 -1.439974 -0.749657 55 7 0 2.091291 -3.191984 0.757323 56 1 0 2.343789 -4.137001 0.468571 57 1 0 2.767075 -2.516886 0.338194 58 1 0 2.134356 -3.133804 1.773265 59 1 0 1.112363 -2.963316 0.430085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2300997 0.1678092 0.1113950 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.3616268422 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000098 0.000010 0.000009 Rot= 1.000000 0.000003 0.000011 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97799372 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11633133D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179670 -0.001176956 -0.001071308 2 6 -0.000134687 -0.000727135 -0.000211443 3 6 -0.000017605 0.000080364 -0.000484663 4 6 -0.000000174 -0.000014829 -0.000035390 5 6 0.000031029 0.000070508 -0.000032640 6 6 -0.000245029 0.000975598 0.000755452 7 1 0.000090207 0.000096144 0.000187267 8 1 0.000010395 0.000001941 0.000043881 9 1 0.000014628 -0.000001571 0.000000957 10 1 -0.000025111 0.000006295 0.000033042 11 1 -0.000019729 -0.000010068 -0.000000245 12 1 -0.000224041 -0.000777104 -0.000161108 13 6 0.000023956 -0.000001346 -0.000290649 14 1 -0.000138620 0.000112502 0.000080187 15 1 0.000178598 -0.000043679 0.000241728 16 1 -0.000064492 -0.000118482 -0.000109325 17 6 0.000217190 0.000146639 0.000487945 18 1 0.000115251 -0.000064702 0.000261882 19 1 -0.000219432 0.000444798 0.000186777 20 1 0.000108658 0.000177728 -0.000398168 21 6 -0.000455738 0.001109147 0.000312652 22 1 -0.000044551 0.000158905 -0.000079560 23 1 0.000250938 -0.000476872 0.000369054 24 1 0.000433988 -0.000328063 -0.000281158 25 6 0.000228338 0.000032651 -0.000020936 26 1 -0.000116335 -0.000143282 -0.000134748 27 1 -0.000197456 0.000227153 0.000108959 28 6 -0.000041306 0.000035804 -0.000027803 29 1 -0.000053171 0.000072058 0.000045491 30 1 0.000019013 -0.000003320 0.000033927 31 6 -0.000162705 -0.000465924 -0.000130064 32 1 0.000256902 0.000474318 0.000353290 33 6 -0.000413317 0.000195099 -0.000016861 34 6 0.000195010 0.000214996 0.000851607 35 1 0.000357967 -0.000042543 -0.000069019 36 1 -0.000262813 -0.000348537 -0.000356646 37 1 0.000029493 0.000026003 -0.000364966 38 6 -0.000005164 -0.000178552 -0.000071192 39 1 -0.000019255 0.000037851 -0.000041538 40 1 0.000062144 0.000029512 0.000073112 41 6 0.000052666 0.000057651 0.000020451 42 1 0.000014440 0.000001388 -0.000037308 43 1 0.000006810 0.000057895 0.000007587 44 6 -0.000145795 0.000093869 0.000001382 45 6 0.000033805 -0.000132796 -0.000262324 46 1 -0.000035183 -0.000022680 -0.000015956 47 6 0.000386958 0.000037758 0.000221866 48 1 -0.000224604 -0.000289657 0.000058332 49 1 0.000103201 -0.000054335 -0.000125359 50 1 -0.000170857 0.000312461 0.000071025 51 6 -0.000004133 0.000161757 -0.000143326 52 1 -0.000128426 -0.000134788 0.000063539 53 1 0.000060491 0.000027012 0.000154534 54 17 0.000030748 -0.000099899 -0.000171546 55 7 0.002172087 -0.000246716 -0.000037835 56 1 -0.000305709 0.000561357 0.000116549 57 1 -0.000717687 -0.000478518 0.000694086 58 1 0.000296496 0.000168538 0.000151288 59 1 -0.001367951 0.000176653 -0.000804766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172087 RMS 0.000349958 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 = 0.16606 NET REACTION COORDINATE UP TO THIS POINT = 27.79948 # 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 -0.518161 -2.656663 -0.997924 2 6 0 -3.085800 0.459581 0.619737 3 6 0 -3.328884 -0.849264 0.789640 4 6 0 -2.591584 -1.613565 1.862728 5 6 0 -1.671300 -2.720436 1.301238 6 6 0 -0.751890 -2.175592 0.244259 7 1 0 -2.389265 0.931531 1.312800 8 1 0 -1.990707 -0.915474 2.455401 9 1 0 -3.300264 -2.084940 2.554677 10 1 0 -1.102450 -3.138940 2.144043 11 1 0 -2.272849 -3.542903 0.907852 12 1 0 -0.323081 -1.197871 0.476018 13 6 0 0.316972 -1.879930 -1.979901 14 1 0 1.126391 -2.486656 -2.402023 15 1 0 -0.302925 -1.574993 -2.829782 16 1 0 0.746807 -0.976767 -1.541285 17 6 0 -1.092939 -3.934317 -1.537310 18 1 0 -1.760403 -3.714867 -2.377432 19 1 0 -0.304335 -4.577303 -1.942473 20 1 0 -1.654823 -4.508012 -0.801734 21 6 0 -4.303557 -1.652466 -0.023818 22 1 0 -5.025071 -2.152439 0.631314 23 1 0 -4.868973 -1.045464 -0.729570 24 1 0 -3.799505 -2.440736 -0.595347 25 6 0 -3.643458 1.382131 -0.420441 26 1 0 -4.145765 0.821830 -1.213434 27 1 0 -4.408510 2.029854 0.027453 28 6 0 -2.549916 2.267887 -1.059764 29 1 0 -1.738329 1.625282 -1.413738 30 1 0 -2.978111 2.745602 -1.948913 31 6 0 -0.864145 3.315805 0.512230 32 1 0 -0.622125 4.173371 1.141424 33 6 0 -2.033118 3.353606 -0.147140 34 6 0 -2.939219 4.547290 -0.008531 35 1 0 -3.943851 4.256463 0.315206 36 1 0 -2.552923 5.270305 0.712015 37 1 0 -3.055904 5.055828 -0.972475 38 6 0 0.183054 2.241281 0.516449 39 1 0 0.248176 1.822175 1.530366 40 1 0 -0.089963 1.412801 -0.143082 41 6 0 1.567388 2.786155 0.107574 42 1 0 1.553578 3.026911 -0.958820 43 1 0 1.737593 3.731334 0.638437 44 6 0 2.714084 1.859042 0.421257 45 6 0 3.340733 1.193934 -0.568976 46 1 0 2.986017 1.324492 -1.588196 47 6 0 3.119389 1.808434 1.866954 48 1 0 3.646355 2.729312 2.138145 49 1 0 2.240057 1.757292 2.514135 50 1 0 3.769254 0.969560 2.117930 51 6 0 4.560920 0.379724 -0.417467 52 1 0 5.315692 0.613584 -1.166212 53 1 0 5.006420 0.404825 0.572982 54 17 0 4.277427 -1.440199 -0.751058 55 7 0 2.092510 -3.184670 0.762518 56 1 0 2.350323 -4.127682 0.476260 57 1 0 2.764254 -2.506936 0.347340 58 1 0 2.133637 -3.123223 1.778876 59 1 0 1.108854 -2.962926 0.428036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2300198 0.1678103 0.1113674 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.3187558037 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000028 0.000076 0.000107 Rot= 1.000000 0.000005 0.000021 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) = -1298.97801431 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11352299D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057439 0.000389253 0.000518708 2 6 -0.000064239 0.000182336 -0.000131148 3 6 -0.000015644 0.000084432 0.000068100 4 6 -0.000043343 0.000035955 -0.000033920 5 6 -0.000102741 -0.000050452 -0.000055583 6 6 0.000194468 -0.000417808 -0.000426894 7 1 0.000065841 0.000046754 0.000043927 8 1 -0.000004751 -0.000001722 -0.000022320 9 1 -0.000025709 -0.000010315 0.000036602 10 1 0.000014002 0.000004675 -0.000019198 11 1 0.000028748 0.000021890 0.000008835 12 1 0.000125221 0.000293736 0.000083489 13 6 -0.000068658 -0.000005488 0.000176617 14 1 0.000052525 -0.000047205 0.000000119 15 1 -0.000058649 0.000028126 -0.000085606 16 1 0.000003106 -0.000055053 -0.000020171 17 6 -0.000057296 -0.000332555 -0.000270973 18 1 -0.000020893 0.000059366 -0.000070121 19 1 0.000195803 -0.000262209 -0.000186141 20 1 -0.000118070 -0.000088119 0.000279275 21 6 0.000330710 -0.000233915 -0.000362142 22 1 -0.000174418 -0.000119916 0.000197523 23 1 -0.000098322 0.000187645 -0.000117207 24 1 -0.000124123 -0.000003422 0.000131315 25 6 -0.000291663 -0.000033009 0.000015915 26 1 0.000154271 0.000137371 0.000227325 27 1 0.000164671 -0.000178996 -0.000112176 28 6 -0.000079464 0.000305692 0.000003781 29 1 0.000046282 -0.000054404 -0.000016691 30 1 0.000076113 0.000015617 0.000058744 31 6 -0.000125563 0.000168581 0.000100973 32 1 -0.000079493 -0.000160486 -0.000155993 33 6 0.000187853 -0.000005254 0.000144933 34 6 0.000237439 0.000066331 -0.000125481 35 1 -0.000151212 -0.000087985 0.000021888 36 1 0.000072636 0.000101181 -0.000004138 37 1 -0.000073520 -0.000134562 0.000132722 38 6 -0.000037275 -0.000014681 0.000057860 39 1 -0.000010493 -0.000006367 -0.000017853 40 1 -0.000049572 -0.000091179 -0.000025954 41 6 0.000074393 0.000043181 0.000024581 42 1 0.000004167 -0.000009405 -0.000022469 43 1 -0.000014516 0.000033626 -0.000009261 44 6 -0.000076800 0.000102801 0.000280961 45 6 0.000138955 -0.000181404 0.000003699 46 1 0.000006635 0.000005002 -0.000221876 47 6 -0.000102455 -0.000019757 -0.000246108 48 1 0.000077209 0.000379122 0.000075938 49 1 -0.000250440 -0.000046773 0.000126099 50 1 0.000191812 -0.000252224 0.000039034 51 6 -0.000178639 -0.000147146 0.000005100 52 1 0.000127457 0.000091664 -0.000134587 53 1 0.000022470 -0.000018246 -0.000053180 54 17 -0.000011514 0.000150293 -0.000014293 55 7 -0.001645278 0.000330940 0.000438326 56 1 0.000268004 -0.000339404 -0.000083442 57 1 0.000319480 0.000255906 -0.000456581 58 1 -0.000204719 -0.000095725 -0.000289147 59 1 0.001121762 -0.000016288 0.000488267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645278 RMS 0.000221151 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 = 0.16206 NET REACTION COORDINATE UP TO THIS POINT = 27.96155 # 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 -0.517318 -2.659438 -0.998255 2 6 0 -3.086719 0.461395 0.619560 3 6 0 -3.329392 -0.847935 0.788302 4 6 0 -2.592271 -1.612716 1.861241 5 6 0 -1.671851 -2.719778 1.299937 6 6 0 -0.751706 -2.176065 0.242486 7 1 0 -2.391060 0.933234 1.314128 8 1 0 -1.991502 -0.914750 2.454050 9 1 0 -3.301245 -2.084129 2.553069 10 1 0 -1.103279 -3.138134 2.142931 11 1 0 -2.273420 -3.542335 0.906980 12 1 0 -0.325352 -1.195920 0.472349 13 6 0 0.316846 -1.883636 -1.981228 14 1 0 1.127090 -2.491529 -2.401044 15 1 0 -0.302486 -1.581046 -2.832902 16 1 0 0.746430 -0.979788 -1.544392 17 6 0 -1.088466 -3.942240 -1.535452 18 1 0 -1.755799 -3.726817 -2.377058 19 1 0 -0.297677 -4.586600 -1.937432 20 1 0 -1.649488 -4.513816 -0.796166 21 6 0 -4.302691 -1.652417 -0.026592 22 1 0 -5.025432 -2.152491 0.628066 23 1 0 -4.867871 -1.044959 -0.733113 24 1 0 -3.798022 -2.440879 -0.596024 25 6 0 -3.643646 1.384357 -0.420352 26 1 0 -4.143953 0.824456 -1.213541 27 1 0 -4.409180 2.030613 0.026578 28 6 0 -2.549972 2.271035 -1.058602 29 1 0 -1.739041 1.628022 -1.414338 30 1 0 -2.978100 2.751147 -1.946377 31 6 0 -0.863980 3.315239 0.515094 32 1 0 -0.622041 4.171411 1.145480 33 6 0 -2.032415 3.354487 -0.144425 34 6 0 -2.937096 4.548798 -0.005847 35 1 0 -3.943881 4.259533 0.312651 36 1 0 -2.551884 5.269308 0.718062 37 1 0 -3.048559 5.060171 -0.968476 38 6 0 0.182751 2.240063 0.516992 39 1 0 0.248749 1.819481 1.530182 40 1 0 -0.091661 1.412292 -0.143480 41 6 0 1.566872 2.785385 0.107239 42 1 0 1.552508 3.025009 -0.959522 43 1 0 1.736155 3.731413 0.637012 44 6 0 2.714443 1.859219 0.421256 45 6 0 3.341118 1.194524 -0.569691 46 1 0 2.986201 1.326149 -1.589284 47 6 0 3.117278 1.808463 1.867229 48 1 0 3.610585 2.744224 2.149056 49 1 0 2.237864 1.721816 2.510271 50 1 0 3.793758 0.989755 2.113341 51 6 0 4.561270 0.379805 -0.421870 52 1 0 5.313097 0.614213 -1.174015 53 1 0 5.011283 0.405338 0.566011 54 17 0 4.276694 -1.439718 -0.752123 55 7 0 2.090230 -3.181754 0.767832 56 1 0 2.349843 -4.126917 0.485637 57 1 0 2.764266 -2.506388 0.349196 58 1 0 2.128110 -3.117320 1.783616 59 1 0 1.111945 -2.958013 0.432737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2298971 0.1678413 0.1113522 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.1664559337 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000023 -0.000044 0.000049 Rot= 1.000000 0.000021 0.000011 -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) = -1298.97802748 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10930867D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085804 -0.000582320 -0.000156809 2 6 0.000053916 -0.000058551 0.000103854 3 6 -0.000013042 -0.000002394 -0.000091378 4 6 -0.000043687 0.000015730 -0.000036813 5 6 0.000020339 0.000034428 -0.000059429 6 6 -0.000220344 0.000058964 -0.000025093 7 1 -0.000072852 -0.000073124 -0.000104231 8 1 0.000024385 0.000016303 0.000020531 9 1 0.000036826 0.000009595 -0.000013897 10 1 0.000017043 -0.000014999 0.000047430 11 1 0.000005157 -0.000007672 -0.000025997 12 1 -0.000047653 -0.000183702 -0.000076748 13 6 0.000112588 -0.000325662 -0.000310721 14 1 -0.000083003 0.000142277 -0.000010998 15 1 0.000081950 -0.000043073 0.000156211 16 1 -0.000003225 0.000116238 0.000036275 17 6 0.000293908 0.000018684 0.000434202 18 1 0.000072076 -0.000036712 0.000129478 19 1 -0.000272688 0.000369814 0.000138166 20 1 0.000098698 0.000152144 -0.000309205 21 6 -0.000183878 0.000408908 0.000020452 22 1 0.000057397 0.000091619 0.000029429 23 1 0.000136008 -0.000125887 0.000064945 24 1 0.000081962 -0.000192962 -0.000162086 25 6 0.000297047 -0.000001263 0.000053772 26 1 -0.000168154 -0.000186019 -0.000249931 27 1 -0.000207044 0.000201217 0.000142138 28 6 0.000042484 -0.000052067 -0.000053558 29 1 -0.000079736 0.000102419 0.000039810 30 1 0.000013954 -0.000048685 -0.000013690 31 6 0.000130530 -0.000190719 0.000098354 32 1 0.000039880 0.000036035 0.000004675 33 6 -0.000036657 0.000015210 0.000018719 34 6 0.000223220 0.000283743 0.000201558 35 1 -0.000093314 -0.000126187 0.000058981 36 1 -0.000026318 0.000037634 -0.000051491 37 1 -0.000111429 -0.000018174 -0.000106389 38 6 -0.000099170 -0.000076641 -0.000068605 39 1 -0.000021135 0.000032322 -0.000000011 40 1 0.000035325 0.000109077 0.000104366 41 6 -0.000019304 0.000002344 -0.000012671 42 1 0.000001236 -0.000019810 0.000057931 43 1 0.000015451 -0.000042875 -0.000034221 44 6 0.000037040 0.000007423 -0.000061861 45 6 -0.000131002 0.000072017 -0.000151575 46 1 -0.000002460 -0.000003188 0.000155045 47 6 -0.000123226 -0.000167551 -0.000377329 48 1 0.000265282 0.000495465 0.000088969 49 1 -0.000421310 -0.000057391 0.000274845 50 1 0.000274513 -0.000304308 0.000025792 51 6 0.000077327 0.000092754 -0.000266752 52 1 -0.000045466 -0.000082822 0.000030801 53 1 0.000096725 0.000045385 0.000276194 54 17 -0.000099371 -0.000069853 -0.000078356 55 7 0.001619276 -0.000384739 0.000037041 56 1 -0.000439436 0.000618388 0.000117776 57 1 -0.000125597 -0.000122421 0.000283668 58 1 0.000129203 0.000122720 0.000136651 59 1 -0.001114444 -0.000107084 -0.000478218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619276 RMS 0.000221882 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 = 0.17273 NET REACTION COORDINATE UP TO THIS POINT = 28.13428 # 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 -0.516999 -2.662524 -0.997843 2 6 0 -3.086400 0.461735 0.618782 3 6 0 -3.328878 -0.847726 0.786706 4 6 0 -2.592581 -1.612561 1.860072 5 6 0 -1.672913 -2.720640 1.299803 6 6 0 -0.753025 -2.177797 0.242186 7 1 0 -2.390153 0.932722 1.312418 8 1 0 -1.991233 -0.914756 2.452636 9 1 0 -3.301876 -2.082896 2.552061 10 1 0 -1.104481 -3.138626 2.143209 11 1 0 -2.274620 -3.543193 0.907019 12 1 0 -0.326808 -1.197869 0.470664 13 6 0 0.317318 -1.887324 -1.981796 14 1 0 1.129331 -2.492555 -2.400721 15 1 0 -0.302790 -1.587868 -2.833611 16 1 0 0.743486 -0.980366 -1.546227 17 6 0 -1.087942 -3.943383 -1.533455 18 1 0 -1.754971 -3.728471 -2.374747 19 1 0 -0.297324 -4.585307 -1.935684 20 1 0 -1.649226 -4.516053 -0.796793 21 6 0 -4.302549 -1.649997 -0.029159 22 1 0 -5.025970 -2.148190 0.625494 23 1 0 -4.864961 -1.041801 -0.736678 24 1 0 -3.799514 -2.439621 -0.599230 25 6 0 -3.643989 1.385618 -0.420119 26 1 0 -4.146983 0.826741 -1.213717 27 1 0 -4.408443 2.033327 0.029026 28 6 0 -2.550013 2.271714 -1.058315 29 1 0 -1.738806 1.629167 -1.412842 30 1 0 -2.977225 2.750922 -1.946937 31 6 0 -0.863517 3.315368 0.515086 32 1 0 -0.620775 4.172041 1.144322 33 6 0 -2.032147 3.355573 -0.144418 34 6 0 -2.936673 4.550031 -0.002987 35 1 0 -3.934271 4.263177 0.346001 36 1 0 -2.535222 5.282475 0.700039 37 1 0 -3.075043 5.045846 -0.970184 38 6 0 0.182301 2.239916 0.519089 39 1 0 0.248510 1.823524 1.533863 40 1 0 -0.092784 1.410054 -0.137788 41 6 0 1.566134 2.783712 0.106301 42 1 0 1.550218 3.019946 -0.961095 43 1 0 1.736150 3.731417 0.632623 44 6 0 2.714783 1.859028 0.420921 45 6 0 3.341917 1.195232 -0.570169 46 1 0 2.986092 1.327058 -1.588999 47 6 0 3.115164 1.807019 1.867251 48 1 0 3.577699 2.757046 2.160003 49 1 0 2.235114 1.685697 2.506804 50 1 0 3.817334 1.006915 2.107456 51 6 0 4.562460 0.380574 -0.422876 52 1 0 5.314018 0.613238 -1.175686 53 1 0 5.012844 0.406622 0.565600 54 17 0 4.276296 -1.439675 -0.752728 55 7 0 2.092733 -3.178208 0.770077 56 1 0 2.349786 -4.122643 0.489899 57 1 0 2.765291 -2.502815 0.350634 58 1 0 2.131668 -3.110483 1.786117 59 1 0 1.109137 -2.960164 0.432465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2298889 0.1678366 0.1113439 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2033.1612765146 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000070 0.000045 0.000070 Rot= 1.000000 0.000007 -0.000006 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97803326 A.U. after 10 cycles NFock= 10 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 0.10970696D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224983 0.000293143 0.000274159 2 6 -0.000161465 -0.000174205 -0.000204124 3 6 0.000080785 0.000282605 -0.000145872 4 6 0.000013252 -0.000015164 -0.000067903 5 6 -0.000070043 -0.000015678 -0.000028739 6 6 0.000178448 -0.000080803 -0.000179197 7 1 0.000118379 0.000128394 0.000181271 8 1 -0.000022081 -0.000004105 -0.000016417 9 1 -0.000046207 -0.000022121 0.000043817 10 1 -0.000009193 0.000004667 -0.000034261 11 1 -0.000025332 -0.000008458 0.000017383 12 1 0.000068614 0.000118172 0.000078029 13 6 -0.000112103 0.000382119 0.000258275 14 1 0.000093501 -0.000128702 0.000013401 15 1 -0.000003906 0.000026723 -0.000048416 16 1 -0.000108282 -0.000333481 -0.000136189 17 6 -0.000074625 -0.000264650 -0.000174830 18 1 -0.000122989 0.000097225 -0.000215025 19 1 0.000297088 -0.000378652 -0.000233584 20 1 -0.000134511 -0.000133638 0.000355565 21 6 0.000143498 -0.000031718 -0.000141578 22 1 -0.000220530 -0.000073406 0.000035746 23 1 -0.000090809 0.000038568 0.000045961 24 1 0.000053313 -0.000070095 0.000103244 25 6 -0.000344472 0.000080902 -0.000001422 26 1 0.000177524 0.000148582 0.000247632 27 1 0.000183859 -0.000214762 -0.000150368 28 6 -0.000090152 0.000190857 0.000077919 29 1 0.000112972 -0.000136727 -0.000052318 30 1 -0.000002681 0.000025347 0.000009479 31 6 -0.000159773 0.000070314 -0.000091533 32 1 0.000051601 0.000089478 0.000048289 33 6 0.000028946 0.000050350 0.000044408 34 6 0.000181461 0.000122259 0.000244947 35 1 -0.000024183 -0.000132617 0.000011725 36 1 -0.000119105 -0.000028708 -0.000102443 37 1 0.000022709 0.000010860 -0.000075146 38 6 0.000062287 0.000010928 0.000095256 39 1 0.000024637 -0.000023661 0.000029884 40 1 -0.000049207 -0.000081083 -0.000081385 41 6 -0.000031965 -0.000048293 -0.000017594 42 1 0.000001118 0.000011266 -0.000009957 43 1 -0.000007707 -0.000006846 0.000001226 44 6 -0.000108559 0.000040452 0.000098658 45 6 0.000238080 -0.000076774 0.000019928 46 1 0.000000692 -0.000009754 -0.000126417 47 6 -0.000005386 0.000106847 0.000485913 48 1 -0.000205306 -0.000574116 -0.000140298 49 1 0.000510690 0.000099490 -0.000240351 50 1 -0.000304108 0.000350434 -0.000017753 51 6 0.000012700 -0.000038050 0.000051191 52 1 -0.000038675 0.000015183 0.000018677 53 1 -0.000050353 -0.000053045 -0.000244656 54 17 -0.000002113 0.000183196 -0.000005676 55 7 -0.001822822 0.000869213 0.000159549 56 1 0.000557012 -0.000797530 -0.000124881 57 1 -0.000012820 -0.000000583 -0.000185402 58 1 -0.000118238 -0.000067092 -0.000317758 59 1 0.001261554 0.000176941 0.000559959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822822 RMS 0.000248921 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 = 0.17331 NET REACTION COORDINATE UP TO THIS POINT = 28.30759 # 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 -0.515826 -2.665263 -0.998780 2 6 0 -3.088668 0.463135 0.618546 3 6 0 -3.330210 -0.846491 0.784984 4 6 0 -2.594041 -1.611783 1.858293 5 6 0 -1.674535 -2.719941 1.297882 6 6 0 -0.754181 -2.177429 0.240159 7 1 0 -2.394637 0.935182 1.315411 8 1 0 -1.992960 -0.914139 2.451268 9 1 0 -3.303725 -2.082267 2.550063 10 1 0 -1.106314 -3.138172 2.141245 11 1 0 -2.276798 -3.542375 0.905562 12 1 0 -0.330090 -1.196276 0.467806 13 6 0 0.318291 -1.890605 -1.982535 14 1 0 1.133103 -2.496736 -2.396545 15 1 0 -0.299202 -1.594648 -2.837627 16 1 0 0.741854 -0.983199 -1.547824 17 6 0 -1.082926 -3.951220 -1.531986 18 1 0 -1.748116 -3.740565 -2.376925 19 1 0 -0.290036 -4.595760 -1.929120 20 1 0 -1.645151 -4.520681 -0.792133 21 6 0 -4.302199 -1.650853 -0.031114 22 1 0 -5.027157 -2.150123 0.621471 23 1 0 -4.865185 -1.044761 -0.739539 24 1 0 -3.795451 -2.439929 -0.598866 25 6 0 -3.645069 1.387525 -0.420378 26 1 0 -4.145211 0.828610 -1.214571 27 1 0 -4.410527 2.034023 0.026473 28 6 0 -2.549768 2.273406 -1.056397 29 1 0 -1.738759 1.629136 -1.410012 30 1 0 -2.975315 2.752975 -1.945654 31 6 0 -0.862558 3.317369 0.515934 32 1 0 -0.617290 4.175353 1.143378 33 6 0 -2.031599 3.357423 -0.142711 34 6 0 -2.937082 4.550441 0.000497 35 1 0 -3.924384 4.264023 0.380703 36 1 0 -2.521886 5.297004 0.680766 37 1 0 -3.102318 5.028685 -0.972482 38 6 0 0.181759 2.239877 0.521329 39 1 0 0.248087 1.825084 1.536871 40 1 0 -0.095441 1.409186 -0.134177 41 6 0 1.565737 2.781764 0.106920 42 1 0 1.548998 3.017321 -0.960647 43 1 0 1.736676 3.729828 0.632322 44 6 0 2.714755 1.857427 0.421009 45 6 0 3.342678 1.195583 -0.571140 46 1 0 2.985895 1.327761 -1.589733 47 6 0 3.118127 1.805904 1.866482 48 1 0 3.585042 2.752737 2.155201 49 1 0 2.242421 1.689306 2.509367 50 1 0 3.817852 1.005049 2.105548 51 6 0 4.563345 0.381131 -0.426538 52 1 0 5.311622 0.613032 -1.182181 53 1 0 5.017633 0.407650 0.559258 54 17 0 4.276106 -1.438715 -0.752756 55 7 0 2.088789 -3.173897 0.773196 56 1 0 2.350813 -4.121553 0.500613 57 1 0 2.762776 -2.501351 0.351883 58 1 0 2.125222 -3.100306 1.788546 59 1 0 1.109916 -2.954654 0.434102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2298093 0.1678205 0.1113050 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.9929187741 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000098 -0.000107 0.000061 Rot= 1.000000 0.000043 -0.000012 -0.000010 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97803640 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11254872D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242887 -0.000242855 0.000484932 2 6 0.000134570 0.000363656 0.000347674 3 6 -0.000074327 -0.000128426 0.000161184 4 6 -0.000068719 0.000007877 0.000040168 5 6 -0.000030405 0.000029899 -0.000015752 6 6 -0.000104143 -0.000519538 -0.000645636 7 1 -0.000220226 -0.000264006 -0.000339255 8 1 0.000017878 -0.000005339 -0.000007281 9 1 0.000030770 0.000013851 -0.000027316 10 1 0.000005191 -0.000011307 0.000021140 11 1 0.000040621 0.000017554 -0.000025519 12 1 0.000026278 0.000081356 -0.000078892 13 6 0.000226612 -0.000519937 -0.000284940 14 1 -0.000188184 0.000204554 0.000017713 15 1 0.000028948 -0.000014243 0.000067452 16 1 0.000099965 0.000260430 0.000037671 17 6 0.000103824 0.000067982 0.000169396 18 1 0.000170871 -0.000068568 0.000308980 19 1 -0.000183427 0.000310024 0.000125270 20 1 0.000070342 0.000122599 -0.000259119 21 6 0.000229458 -0.000097371 -0.000165607 22 1 0.000093447 0.000023704 0.000153058 23 1 -0.000041507 0.000201842 -0.000222199 24 1 -0.000154076 -0.000016812 0.000008528 25 6 0.000204990 -0.000049032 0.000063446 26 1 -0.000115033 -0.000135473 -0.000186800 27 1 -0.000177343 0.000149829 0.000139293 28 6 0.000145987 -0.000081294 -0.000030039 29 1 -0.000099894 0.000165344 0.000058594 30 1 0.000019853 -0.000008209 0.000018796 31 6 0.000176297 0.000100710 0.000108630 32 1 -0.000112803 -0.000207242 -0.000148586 33 6 0.000121800 -0.000096353 0.000024203 34 6 -0.000384335 0.000430881 -0.000096844 35 1 0.000386991 0.000129257 -0.000305753 36 1 -0.000190671 -0.000215888 -0.000180461 37 1 0.000052025 -0.000198016 0.000645271 38 6 -0.000061229 0.000039620 0.000030442 39 1 -0.000003030 0.000007042 -0.000026530 40 1 0.000051315 0.000088743 0.000053250 41 6 -0.000011982 -0.000032956 -0.000018609 42 1 0.000005973 0.000001775 0.000010971 43 1 0.000002182 0.000007692 0.000004448 44 6 0.000047886 -0.000045998 -0.000159900 45 6 -0.000162069 0.000041819 0.000037953 46 1 -0.000007300 0.000004668 -0.000033129 47 6 0.000142854 -0.000187658 -0.000547687 48 1 0.000309435 0.000609664 0.000196110 49 1 -0.000681482 -0.000051547 0.000353525 50 1 0.000251708 -0.000359385 0.000083386 51 6 -0.000169904 -0.000061180 -0.000155987 52 1 0.000206069 0.000079771 -0.000184494 53 1 0.000104132 0.000069368 0.000311880 54 17 -0.000078755 -0.000128801 -0.000065364 55 7 0.001146681 -0.000878216 0.000388192 56 1 -0.000496730 0.000899706 0.000092161 57 1 0.000131989 0.000164018 -0.000105028 58 1 -0.000034751 0.000077054 0.000061987 59 1 -0.000691732 -0.000146634 -0.000308979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146681 RMS 0.000242513 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 = 0.16800 NET REACTION COORDINATE UP TO THIS POINT = 28.47559 # 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 -0.514712 -2.669982 -0.998634 2 6 0 -3.089586 0.464460 0.618730 3 6 0 -3.330802 -0.845705 0.783225 4 6 0 -2.595501 -1.612298 1.856217 5 6 0 -1.676638 -2.721023 1.295851 6 6 0 -0.755170 -2.180255 0.238262 7 1 0 -2.394590 0.934053 1.314096 8 1 0 -1.994072 -0.915348 2.449680 9 1 0 -3.305734 -2.082542 2.547505 10 1 0 -1.109580 -3.140250 2.139441 11 1 0 -2.279230 -3.542667 0.902721 12 1 0 -0.333456 -1.197168 0.463291 13 6 0 0.319535 -1.897449 -1.984816 14 1 0 1.134637 -2.502923 -2.397137 15 1 0 -0.298506 -1.605309 -2.840821 16 1 0 0.741596 -0.986511 -1.554015 17 6 0 -1.079996 -3.955935 -1.529368 18 1 0 -1.744023 -3.748054 -2.374287 19 1 0 -0.285416 -4.598500 -1.924143 20 1 0 -1.642536 -4.525399 -0.790856 21 6 0 -4.302159 -1.647533 -0.035957 22 1 0 -5.025575 -2.148754 0.616965 23 1 0 -4.865314 -1.037867 -0.742449 24 1 0 -3.797398 -2.435038 -0.607150 25 6 0 -3.645502 1.389702 -0.419660 26 1 0 -4.146513 0.831574 -1.214492 27 1 0 -4.410693 2.036879 0.028248 28 6 0 -2.549633 2.275771 -1.054926 29 1 0 -1.738482 1.632723 -1.408520 30 1 0 -2.974581 2.756508 -1.943727 31 6 0 -0.862376 3.318558 0.517871 32 1 0 -0.618712 4.175336 1.146422 33 6 0 -2.031674 3.358637 -0.140141 34 6 0 -2.937860 4.550906 0.005182 35 1 0 -3.926594 4.262794 0.376625 36 1 0 -2.527028 5.292440 0.692350 37 1 0 -3.097410 5.035331 -0.964276 38 6 0 0.182192 2.241705 0.522173 39 1 0 0.248982 1.826892 1.537494 40 1 0 -0.095046 1.411032 -0.132906 41 6 0 1.566283 2.782952 0.106465 42 1 0 1.548938 3.018845 -0.961095 43 1 0 1.738508 3.730860 0.632164 44 6 0 2.714706 1.857414 0.419345 45 6 0 3.341950 1.195918 -0.573386 46 1 0 2.985805 1.329265 -1.592226 47 6 0 3.117140 1.803586 1.865582 48 1 0 3.600441 2.743953 2.153301 49 1 0 2.237066 1.703602 2.507681 50 1 0 3.802739 0.990587 2.107893 51 6 0 4.563048 0.381746 -0.428846 52 1 0 5.312249 0.614928 -1.184246 53 1 0 5.016623 0.408955 0.557945 54 17 0 4.276068 -1.438419 -0.755098 55 7 0 2.091435 -3.169751 0.783653 56 1 0 2.352250 -4.117030 0.515977 57 1 0 2.765068 -2.498281 0.357951 58 1 0 2.123839 -3.089097 1.798751 59 1 0 1.111434 -2.955129 0.438425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2296797 0.1677776 0.1112595 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.6858523245 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000011 0.000029 0.000134 Rot= 1.000000 0.000011 0.000024 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) = -1298.97805615 A.U. after 10 cycles NFock= 10 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 0.11253067D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224699 0.000085541 -0.000133295 2 6 -0.000196028 -0.000369428 -0.000268450 3 6 0.000111272 0.000177915 -0.000155549 4 6 -0.000006513 0.000014614 -0.000106633 5 6 -0.000065892 -0.000013422 -0.000042338 6 6 0.000012464 0.000354165 0.000118276 7 1 0.000226191 0.000247572 0.000328120 8 1 0.000001715 -0.000008394 -0.000000644 9 1 0.000007951 0.000002071 -0.000005935 10 1 0.000037179 -0.000017937 0.000033602 11 1 -0.000061127 -0.000052889 -0.000000315 12 1 0.000034257 -0.000111560 -0.000001697 13 6 -0.000148488 0.000279062 0.000174908 14 1 0.000163922 -0.000113519 -0.000044985 15 1 -0.000010996 -0.000023949 0.000052487 16 1 -0.000081587 -0.000251689 -0.000037373 17 6 0.000284546 -0.000350672 0.000204768 18 1 -0.000246810 0.000125322 -0.000399131 19 1 0.000042463 -0.000163567 -0.000127555 20 1 -0.000075193 -0.000103186 0.000209343 21 6 -0.000230096 0.000174407 -0.000093764 22 1 -0.000102219 0.000041333 -0.000094298 23 1 0.000105018 -0.000208102 0.000241321 24 1 0.000104500 -0.000081524 0.000008624 25 6 -0.000086699 0.000136962 0.000014981 26 1 0.000044667 0.000055108 0.000044274 27 1 0.000079071 -0.000106359 -0.000059200 28 6 -0.000113071 0.000089979 0.000106588 29 1 0.000115240 -0.000153886 -0.000088115 30 1 -0.000043771 -0.000017019 -0.000041443 31 6 0.000008829 -0.000091297 -0.000039612 32 1 0.000080830 0.000125677 0.000102184 33 6 -0.000002049 -0.000014704 0.000032321 34 6 0.000162017 0.000058465 0.000039998 35 1 -0.000301023 -0.000126918 0.000051715 36 1 0.000016521 0.000132753 0.000129950 37 1 0.000020111 0.000104400 -0.000140374 38 6 0.000134158 0.000066146 -0.000054683 39 1 0.000046966 -0.000030894 0.000066501 40 1 -0.000027296 -0.000035368 -0.000061488 41 6 -0.000035468 0.000077807 0.000051643 42 1 -0.000018733 -0.000004547 0.000069124 43 1 -0.000010383 -0.000092580 -0.000047189 44 6 0.000006587 0.000009264 0.000077740 45 6 0.000017483 0.000035265 -0.000088569 46 1 -0.000015097 -0.000010420 0.000095480 47 6 -0.000168608 0.000017669 0.000022275 48 1 -0.000067260 -0.000083004 -0.000084227 49 1 0.000194290 0.000028316 -0.000093501 50 1 0.000009913 -0.000010647 -0.000041523 51 6 0.000124951 0.000072118 -0.000011086 52 1 -0.000148298 -0.000107655 0.000136570 53 1 -0.000023228 -0.000000850 -0.000065727 54 17 -0.000068181 -0.000005485 -0.000021157 55 7 -0.000637731 0.001190092 -0.000385861 56 1 0.000296645 -0.000659062 -0.000019068 57 1 -0.000179118 -0.000247709 0.000255184 58 1 0.000049702 -0.000039137 -0.000159105 59 1 0.000406810 0.000005356 0.000345913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190092 RMS 0.000176155 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 = 0.16764 NET REACTION COORDINATE UP TO THIS POINT = 28.64323 # 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 -0.513794 -2.672405 -0.998788 2 6 0 -3.088836 0.464307 0.618257 3 6 0 -3.330591 -0.845422 0.782103 4 6 0 -2.596006 -1.612286 1.855329 5 6 0 -1.677410 -2.721137 1.295146 6 6 0 -0.756241 -2.179447 0.237411 7 1 0 -2.396547 0.936148 1.318157 8 1 0 -1.994477 -0.915853 2.449245 9 1 0 -3.306797 -2.082403 2.546065 10 1 0 -1.110062 -3.140717 2.138568 11 1 0 -2.280428 -3.542802 0.902155 12 1 0 -0.334776 -1.196854 0.461297 13 6 0 0.319404 -1.899854 -1.984521 14 1 0 1.136355 -2.505730 -2.395358 15 1 0 -0.298530 -1.609574 -2.841117 16 1 0 0.740843 -0.990136 -1.553209 17 6 0 -1.076528 -3.962310 -1.526427 18 1 0 -1.739813 -3.758098 -2.375350 19 1 0 -0.281098 -4.607067 -1.917871 20 1 0 -1.639548 -4.529234 -0.784833 21 6 0 -4.301455 -1.647615 -0.037159 22 1 0 -5.026036 -2.150621 0.612575 23 1 0 -4.864037 -1.040289 -0.743633 24 1 0 -3.793034 -2.433384 -0.608698 25 6 0 -3.645166 1.390671 -0.419015 26 1 0 -4.146422 0.833598 -1.214102 27 1 0 -4.410196 2.036372 0.030078 28 6 0 -2.550421 2.277698 -1.054592 29 1 0 -1.740091 1.634143 -1.411807 30 1 0 -2.977589 2.759927 -1.941697 31 6 0 -0.862283 3.317676 0.519824 32 1 0 -0.617993 4.173306 1.151077 33 6 0 -2.031746 3.358929 -0.138088 34 6 0 -2.936822 4.552323 0.007501 35 1 0 -3.938181 4.262180 0.343733 36 1 0 -2.542165 5.276946 0.722438 37 1 0 -3.065171 5.058948 -0.955845 38 6 0 0.183014 2.241302 0.520866 39 1 0 0.250613 1.823736 1.535109 40 1 0 -0.094224 1.412315 -0.136576 41 6 0 1.566658 2.784017 0.106436 42 1 0 1.549416 3.022390 -0.960455 43 1 0 1.738813 3.730581 0.634288 44 6 0 2.714377 1.857464 0.418209 45 6 0 3.341759 1.196098 -0.574777 46 1 0 2.985414 1.329402 -1.593301 47 6 0 3.116809 1.802185 1.864115 48 1 0 3.618895 2.734180 2.146838 49 1 0 2.235909 1.722354 2.507182 50 1 0 3.786492 0.976204 2.108678 51 6 0 4.562240 0.381548 -0.428685 52 1 0 5.311441 0.612473 -1.183264 53 1 0 5.014826 0.409194 0.558281 54 17 0 4.275231 -1.438590 -0.754514 55 7 0 2.089417 -3.162564 0.781532 56 1 0 2.353239 -4.113358 0.518963 57 1 0 2.763070 -2.493023 0.356945 58 1 0 2.124400 -3.080135 1.796577 59 1 0 1.109980 -2.949822 0.440927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2296672 0.1678471 0.1112619 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.8234798394 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000071 -0.000028 0.000049 Rot= 1.000000 0.000002 0.000015 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97805041 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10997785D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365354 -0.000194793 0.000727034 2 6 0.000373740 0.000842716 0.000632354 3 6 -0.000044514 -0.000169476 0.000215035 4 6 -0.000064377 -0.000061454 0.000045716 5 6 0.000002679 0.000075010 -0.000053504 6 6 -0.000135180 -0.000983414 -0.000751887 7 1 -0.000453728 -0.000503173 -0.000714014 8 1 -0.000010391 0.000025641 -0.000004963 9 1 -0.000006280 -0.000001512 0.000031265 10 1 -0.000025729 0.000035828 -0.000015378 11 1 0.000061341 0.000070136 -0.000003711 12 1 0.000054763 0.000381824 0.000057471 13 6 0.000419233 -0.000805448 -0.000439773 14 1 -0.000336555 0.000264042 0.000056459 15 1 0.000072936 0.000088239 -0.000003399 16 1 0.000078932 0.000440227 0.000076946 17 6 -0.000238760 -0.000015195 -0.000160611 18 1 0.000393895 -0.000128446 0.000692709 19 1 -0.000131357 0.000256505 0.000125298 20 1 0.000153105 0.000224125 -0.000423327 21 6 0.000717638 -0.000618053 -0.000225621 22 1 0.000031710 -0.000041549 0.000246648 23 1 -0.000347732 0.000562891 -0.000478685 24 1 -0.000245656 0.000043827 0.000197520 25 6 0.000127224 -0.000106967 -0.000022921 26 1 -0.000033009 -0.000087697 -0.000061047 27 1 -0.000099975 0.000126254 0.000081167 28 6 0.000170009 -0.000095530 -0.000122419 29 1 -0.000200319 0.000272413 0.000153935 30 1 0.000021420 -0.000002183 0.000016080 31 6 0.000076605 0.000182437 0.000238981 32 1 -0.000131497 -0.000255355 -0.000208615 33 6 0.000073152 -0.000004526 0.000108379 34 6 -0.000016933 0.000266231 0.000166470 35 1 0.000185598 -0.000056719 -0.000080630 36 1 -0.000079209 -0.000030967 -0.000154877 37 1 -0.000022057 -0.000104171 0.000087563 38 6 -0.000068399 0.000017261 -0.000066662 39 1 -0.000004977 -0.000036705 0.000010630 40 1 0.000006306 0.000018811 0.000009677 41 6 -0.000004666 0.000017485 0.000005759 42 1 0.000013994 -0.000012028 -0.000010711 43 1 -0.000000412 -0.000007132 0.000011132 44 6 0.000049978 -0.000091504 -0.000260098 45 6 -0.000199170 0.000138186 0.000252482 46 1 0.000027418 0.000012584 -0.000070058 47 6 0.000155264 -0.000129881 0.000033041 48 1 -0.000028910 -0.000089063 -0.000005622 49 1 0.000044896 -0.000016319 0.000042581 50 1 -0.000050791 0.000209486 -0.000013838 51 6 -0.000321162 -0.000123999 0.000164141 52 1 0.000343294 0.000194496 -0.000296330 53 1 0.000050156 0.000019667 0.000090031 54 17 -0.000056220 -0.000087632 -0.000030082 55 7 0.000945515 -0.002114139 0.001334853 56 1 -0.000555024 0.001547067 0.000110707 57 1 0.000398539 0.000495567 -0.000619292 58 1 -0.000066968 0.000058737 -0.000143143 59 1 -0.000704027 0.000087340 -0.000580845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114139 RMS 0.000352271 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 = 0.17604 NET REACTION COORDINATE UP TO THIS POINT = 28.81927 # 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 -0.514030 -2.675099 -0.998404 2 6 0 -3.089299 0.465733 0.618060 3 6 0 -3.330344 -0.844937 0.781001 4 6 0 -2.596436 -1.612243 1.854297 5 6 0 -1.678892 -2.721930 1.294275 6 6 0 -0.757071 -2.182308 0.236348 7 1 0 -2.394101 0.934147 1.313129 8 1 0 -1.994571 -0.915895 2.448010 9 1 0 -3.307585 -2.081455 2.545362 10 1 0 -1.112119 -3.141553 2.137973 11 1 0 -2.282632 -3.543014 0.901422 12 1 0 -0.338917 -1.196327 0.459104 13 6 0 0.320455 -1.904123 -1.985493 14 1 0 1.136003 -2.509825 -2.396782 15 1 0 -0.297407 -1.613541 -2.842091 16 1 0 0.741321 -0.991794 -1.555694 17 6 0 -1.075566 -3.964466 -1.526436 18 1 0 -1.739100 -3.760308 -2.372344 19 1 0 -0.279441 -4.606517 -1.918392 20 1 0 -1.637728 -4.532818 -0.787068 21 6 0 -4.300200 -1.647523 -0.040169 22 1 0 -5.022739 -2.151610 0.611423 23 1 0 -4.865828 -1.036108 -0.744362 24 1 0 -3.793934 -2.432340 -0.612318 25 6 0 -3.645005 1.391777 -0.419654 26 1 0 -4.145524 0.834436 -1.215076 27 1 0 -4.410545 2.037543 0.029380 28 6 0 -2.550953 2.280521 -1.054278 29 1 0 -1.740309 1.639686 -1.412340 30 1 0 -2.978802 2.764323 -1.940139 31 6 0 -0.863404 3.316281 0.523336 32 1 0 -0.620419 4.169373 1.157273 33 6 0 -2.032243 3.359924 -0.135553 34 6 0 -2.936057 4.554487 0.008127 35 1 0 -3.946340 4.260967 0.314208 36 1 0 -2.557137 5.267402 0.743280 37 1 0 -3.038724 5.075703 -0.951440 38 6 0 0.182068 2.239695 0.519955 39 1 0 0.249980 1.815700 1.531846 40 1 0 -0.094832 1.414327 -0.142558 41 6 0 1.565841 2.784551 0.108875 42 1 0 1.549482 3.027008 -0.957037 43 1 0 1.737194 3.728883 0.640646 44 6 0 2.713701 1.857469 0.418189 45 6 0 3.339130 1.195582 -0.575151 46 1 0 2.982258 1.328588 -1.593606 47 6 0 3.121611 1.803876 1.862365 48 1 0 3.635792 2.730802 2.137269 49 1 0 2.244515 1.737663 2.510724 50 1 0 3.783516 0.972552 2.107234 51 6 0 4.560563 0.381813 -0.429961 52 1 0 5.310747 0.615739 -1.184361 53 1 0 5.013021 0.409261 0.557199 54 17 0 4.275115 -1.438443 -0.756765 55 7 0 2.091228 -3.160606 0.790621 56 1 0 2.354346 -4.106750 0.525236 57 1 0 2.763809 -2.488859 0.360910 58 1 0 2.124241 -3.077418 1.804837 59 1 0 1.110689 -2.949478 0.443696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2295449 0.1678271 0.1112347 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.6388286730 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000083 0.000118 -0.000024 Rot= 1.000000 0.000004 0.000019 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97804536 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11118060D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386489 -0.000365087 -0.000585153 2 6 -0.000302949 -0.000903588 -0.000637100 3 6 -0.000019445 0.000245946 -0.000266121 4 6 0.000004545 0.000067570 -0.000053691 5 6 -0.000054554 -0.000099803 0.000003398 6 6 -0.000007301 0.000911192 0.000559129 7 1 0.000379726 0.000420743 0.000622608 8 1 0.000025987 -0.000008151 0.000009054 9 1 0.000008676 -0.000000156 -0.000015498 10 1 0.000005652 -0.000026190 -0.000016489 11 1 0.000007992 -0.000024008 0.000018324 12 1 -0.000073990 -0.000589477 -0.000131891 13 6 -0.000123229 0.000494820 0.000211550 14 1 0.000137458 -0.000066794 0.000033210 15 1 -0.000032218 -0.000020399 0.000001617 16 1 -0.000095628 -0.000421646 -0.000149718 17 6 0.000348852 -0.000008033 0.000427562 18 1 -0.000326194 0.000153090 -0.000532777 19 1 0.000155850 -0.000173672 -0.000148648 20 1 -0.000141679 -0.000173575 0.000315024 21 6 -0.000660903 0.001096877 0.000071913 22 1 -0.000088805 0.000028462 -0.000003497 23 1 0.000447969 -0.000596238 0.000415124 24 1 0.000279623 -0.000304096 -0.000338403 25 6 -0.000039271 0.000164769 0.000076441 26 1 -0.000034523 -0.000012362 -0.000044169 27 1 -0.000014660 -0.000050242 -0.000029750 28 6 -0.000137806 0.000297067 0.000116055 29 1 0.000202511 -0.000241582 -0.000136111 30 1 -0.000010027 -0.000002453 -0.000012771 31 6 -0.000077811 -0.000234572 0.000038197 32 1 0.000085562 0.000090000 0.000065720 33 6 0.000095051 -0.000017376 0.000089605 34 6 -0.000234134 0.000235537 -0.000195923 35 1 0.000367853 0.000214747 -0.000051454 36 1 -0.000064622 -0.000128834 -0.000248070 37 1 -0.000085978 -0.000288466 0.000538384 38 6 -0.000127583 -0.000132866 0.000020911 39 1 -0.000060931 0.000086336 -0.000104228 40 1 0.000060835 0.000120553 0.000131834 41 6 -0.000001109 -0.000008719 -0.000019327 42 1 0.000008121 0.000005534 -0.000054460 43 1 0.000007437 0.000086620 0.000030375 44 6 -0.000075122 0.000019847 -0.000121201 45 6 0.000079556 -0.000097355 -0.000187128 46 1 -0.000021426 -0.000008627 -0.000012412 47 6 0.000193232 -0.000032344 -0.000189504 48 1 0.000170968 0.000341693 0.000154073 49 1 -0.000453225 -0.000096730 0.000252696 50 1 0.000158625 -0.000161663 0.000089403 51 6 0.000121804 0.000117832 -0.000201725 52 1 -0.000232980 -0.000123452 0.000170634 53 1 0.000020819 -0.000007563 0.000016044 54 17 -0.000090063 0.000020817 -0.000014600 55 7 -0.000554422 0.002373331 -0.001342041 56 1 0.000481380 -0.001563991 -0.000208421 57 1 -0.000587236 -0.000662813 0.000685278 58 1 0.000019343 0.000106614 0.000345358 59 1 0.000567910 -0.000047072 0.000542760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373331 RMS 0.000360838 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 = 0.16350 NET REACTION COORDINATE UP TO THIS POINT = 28.98277 # 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 -0.511593 -2.680658 -0.998753 2 6 0 -3.087924 0.465862 0.615557 3 6 0 -3.330395 -0.843543 0.778491 4 6 0 -2.597278 -1.611478 1.852077 5 6 0 -1.680575 -2.722206 1.292723 6 6 0 -0.757951 -2.183200 0.234894 7 1 0 -2.394844 0.935877 1.314779 8 1 0 -1.994700 -0.915688 2.445726 9 1 0 -3.309149 -2.079803 2.542885 10 1 0 -1.114850 -3.142845 2.136554 11 1 0 -2.284983 -3.542661 0.899593 12 1 0 -0.339314 -1.198902 0.455541 13 6 0 0.321254 -1.910415 -1.987620 14 1 0 1.138132 -2.516480 -2.396458 15 1 0 -0.297132 -1.623591 -2.845316 16 1 0 0.741388 -0.997891 -1.560276 17 6 0 -1.070801 -3.972931 -1.522388 18 1 0 -1.733378 -3.773084 -2.371957 19 1 0 -0.272801 -4.616187 -1.910540 20 1 0 -1.633350 -4.539210 -0.780564 21 6 0 -4.301004 -1.643577 -0.042573 22 1 0 -5.024428 -2.148513 0.607313 23 1 0 -4.863278 -1.034473 -0.747712 24 1 0 -3.793117 -2.428080 -0.617079 25 6 0 -3.644725 1.394157 -0.419922 26 1 0 -4.146183 0.838555 -1.216342 27 1 0 -4.410228 2.038369 0.031255 28 6 0 -2.551357 2.284298 -1.054031 29 1 0 -1.741442 1.643195 -1.416106 30 1 0 -2.981101 2.770731 -1.937709 31 6 0 -0.863914 3.313921 0.527832 32 1 0 -0.621079 4.164411 1.165529 33 6 0 -2.031752 3.360715 -0.132463 34 6 0 -2.934857 4.555923 0.012041 35 1 0 -3.948297 4.262273 0.306322 36 1 0 -2.561810 5.263355 0.755211 37 1 0 -3.028267 5.083644 -0.943970 38 6 0 0.181987 2.238153 0.520454 39 1 0 0.250454 1.810867 1.530757 40 1 0 -0.094040 1.415106 -0.144603 41 6 0 1.565259 2.785456 0.110417 42 1 0 1.548410 3.030603 -0.954889 43 1 0 1.735889 3.728634 0.644628 44 6 0 2.714019 1.858512 0.417433 45 6 0 3.337102 1.195971 -0.576860 46 1 0 2.977183 1.328069 -1.594206 47 6 0 3.123599 1.805168 1.861806 48 1 0 3.645432 2.729529 2.135612 49 1 0 2.244407 1.746533 2.510430 50 1 0 3.779603 0.968632 2.108536 51 6 0 4.559000 0.382698 -0.433852 52 1 0 5.305869 0.615210 -1.190820 53 1 0 5.014442 0.411769 0.551755 54 17 0 4.273505 -1.438229 -0.756849 55 7 0 2.090946 -3.155246 0.793301 56 1 0 2.356139 -4.108203 0.538388 57 1 0 2.764509 -2.488166 0.364784 58 1 0 2.121487 -3.063886 1.808693 59 1 0 1.112063 -2.946629 0.447658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2294261 0.1678730 0.1112151 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.5141655851 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000057 -0.000040 0.000100 Rot= 1.000000 0.000020 0.000010 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97804962 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11167184D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237730 0.000249946 0.000630765 2 6 0.000313927 0.001015663 0.000322364 3 6 0.000040547 -0.000342849 0.000115689 4 6 -0.000036576 -0.000017060 -0.000071815 5 6 -0.000056347 0.000051846 -0.000095594 6 6 0.000011217 -0.000922458 -0.000835240 7 1 -0.000233965 -0.000231479 -0.000380799 8 1 -0.000017740 0.000012529 0.000001665 9 1 -0.000010274 -0.000016800 0.000034749 10 1 0.000034395 0.000006295 0.000034761 11 1 0.000002835 0.000006302 -0.000016049 12 1 0.000130725 0.000519393 0.000080294 13 6 -0.000053841 -0.000430696 -0.000098686 14 1 -0.000002906 0.000037977 -0.000029049 15 1 0.000071535 0.000001255 0.000113533 16 1 0.000041769 0.000237966 0.000096307 17 6 0.000013805 -0.000222638 -0.000083133 18 1 0.000164750 -0.000052610 0.000264706 19 1 -0.000138180 0.000101090 0.000024872 20 1 0.000060378 0.000107433 -0.000141423 21 6 0.000680172 -0.001047746 -0.000204938 22 1 -0.000023014 0.000016596 -0.000003300 23 1 -0.000473018 0.000550390 -0.000375845 24 1 -0.000269675 0.000191030 0.000405152 25 6 0.000025153 -0.000120233 -0.000099134 26 1 0.000071181 0.000032293 0.000078150 27 1 0.000017521 0.000013748 0.000012862 28 6 0.000101317 -0.000059169 -0.000165164 29 1 -0.000177767 0.000165876 0.000112261 30 1 0.000072596 -0.000036919 0.000047171 31 6 -0.000062602 0.000020473 0.000076624 32 1 0.000027684 0.000077673 -0.000014658 33 6 -0.000007103 0.000023474 0.000034519 34 6 -0.000105278 -0.000016017 0.000168748 35 1 0.000239521 0.000128134 0.000073878 36 1 0.000026879 -0.000092983 -0.000158494 37 1 -0.000074829 -0.000061793 0.000031893 38 6 0.000017665 -0.000058150 0.000069735 39 1 -0.000006727 0.000033255 -0.000010819 40 1 -0.000055568 -0.000081792 -0.000026860 41 6 0.000045504 0.000026315 0.000050455 42 1 0.000006883 -0.000006551 -0.000041150 43 1 0.000001934 0.000042145 -0.000008602 44 6 -0.000087846 0.000104967 0.000216844 45 6 0.000027985 -0.000092123 -0.000028334 46 1 0.000011762 0.000002940 -0.000126641 47 6 -0.000007704 0.000076955 0.000289171 48 1 -0.000245917 -0.000282784 -0.000090489 49 1 0.000386011 -0.000035258 -0.000182515 50 1 -0.000147572 0.000229696 -0.000074915 51 6 -0.000226363 -0.000042650 0.000005589 52 1 0.000178684 0.000022758 -0.000145267 53 1 0.000044886 0.000040217 0.000109384 54 17 -0.000055563 0.000021784 -0.000035196 55 7 0.000529946 -0.002212479 0.001772913 56 1 -0.000568506 0.001883118 0.000341371 57 1 0.000460510 0.000488604 -0.000580870 58 1 0.000035593 -0.000113392 -0.000988653 59 1 -0.000512655 0.000056490 -0.000502794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212479 RMS 0.000358544 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 = 0.16170 NET REACTION COORDINATE UP TO THIS POINT = 29.14447 # 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 -0.511581 -2.684867 -0.999126 2 6 0 -3.089102 0.468847 0.615847 3 6 0 -3.329875 -0.842341 0.776073 4 6 0 -2.597654 -1.610782 1.849793 5 6 0 -1.681835 -2.722405 1.290851 6 6 0 -0.758991 -2.185413 0.232055 7 1 0 -2.396619 0.937684 1.314622 8 1 0 -1.994862 -0.915243 2.443494 9 1 0 -3.310170 -2.078377 2.540496 10 1 0 -1.116098 -3.143131 2.134771 11 1 0 -2.287200 -3.542462 0.898166 12 1 0 -0.343598 -1.197168 0.449206 13 6 0 0.321689 -1.916467 -1.988631 14 1 0 1.142054 -2.521464 -2.392922 15 1 0 -0.295330 -1.635389 -2.849217 16 1 0 0.737295 -0.999762 -1.563626 17 6 0 -1.066576 -3.981144 -1.518770 18 1 0 -1.728332 -3.786942 -2.369792 19 1 0 -0.267268 -4.624873 -1.902790 20 1 0 -1.628098 -4.545738 -0.775174 21 6 0 -4.298483 -1.643785 -0.047573 22 1 0 -5.022896 -2.148636 0.600924 23 1 0 -4.862841 -1.031893 -0.752249 24 1 0 -3.790852 -2.427455 -0.619616 25 6 0 -3.644568 1.396353 -0.420607 26 1 0 -4.144507 0.840749 -1.217450 27 1 0 -4.410537 2.040658 0.029701 28 6 0 -2.551364 2.287297 -1.053505 29 1 0 -1.741476 1.648050 -1.416337 30 1 0 -2.981119 2.775351 -1.936176 31 6 0 -0.863310 3.313908 0.529700 32 1 0 -0.619031 4.163692 1.168071 33 6 0 -2.031215 3.362351 -0.130531 34 6 0 -2.933656 4.557626 0.018233 35 1 0 -3.939678 4.266239 0.335202 36 1 0 -2.548046 5.271806 0.747278 37 1 0 -3.046565 5.076415 -0.939400 38 6 0 0.181854 2.237322 0.521401 39 1 0 0.250972 1.809437 1.531524 40 1 0 -0.095078 1.414597 -0.144127 41 6 0 1.564592 2.785347 0.111227 42 1 0 1.547016 3.031172 -0.953880 43 1 0 1.734827 3.728234 0.645890 44 6 0 2.713512 1.858559 0.417281 45 6 0 3.335440 1.196147 -0.577945 46 1 0 2.974228 1.328484 -1.595039 47 6 0 3.124416 1.804890 1.860926 48 1 0 3.641854 2.730557 2.135231 49 1 0 2.247349 1.741576 2.510304 50 1 0 3.783805 0.971206 2.105469 51 6 0 4.557835 0.383225 -0.437072 52 1 0 5.302538 0.614896 -1.196924 53 1 0 5.016406 0.414409 0.547164 54 17 0 4.272539 -1.438381 -0.757233 55 7 0 2.090103 -3.148657 0.798521 56 1 0 2.354937 -4.096943 0.545387 57 1 0 2.762399 -2.480613 0.363139 58 1 0 2.121947 -3.053732 1.811355 59 1 0 1.109351 -2.943504 0.448643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2293088 0.1679359 0.1111997 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.5209822851 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000052 0.000058 0.000040 Rot= 1.000000 0.000016 -0.000011 -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) = -1298.97807037 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 0.11281618D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241900 -0.000771895 -0.000525802 2 6 -0.000143655 -0.000787611 -0.000302650 3 6 0.000016430 0.000411502 -0.000145185 4 6 0.000012093 0.000037860 -0.000056641 5 6 -0.000013395 -0.000018856 -0.000050338 6 6 -0.000113447 0.000754340 0.000573131 7 1 0.000134070 0.000106932 0.000196032 8 1 0.000013286 -0.000004302 0.000027816 9 1 0.000013853 -0.000021804 0.000018777 10 1 -0.000022430 0.000014334 -0.000024274 11 1 0.000041275 0.000007853 0.000036342 12 1 -0.000194940 -0.000480875 -0.000019880 13 6 0.000180179 0.000036179 -0.000186182 14 1 -0.000161015 0.000151498 0.000076682 15 1 0.000110172 0.000016460 0.000081704 16 1 -0.000125907 -0.000258697 -0.000130740 17 6 0.000106935 -0.000045003 0.000126509 18 1 0.000005953 0.000022848 0.000105848 19 1 0.000074985 0.000153742 -0.000036317 20 1 -0.000084367 0.000081490 -0.000056916 21 6 -0.000591289 0.001187773 -0.000090332 22 1 -0.000092791 -0.000040124 0.000204535 23 1 0.000478057 -0.000503933 0.000366956 24 1 0.000317161 -0.000454101 -0.000434759 25 6 -0.000028657 0.000212273 0.000087959 26 1 -0.000071324 -0.000100715 -0.000058346 27 1 -0.000037938 -0.000000037 -0.000047520 28 6 -0.000117831 0.000356628 0.000124501 29 1 0.000172948 -0.000238338 -0.000075491 30 1 0.000033889 -0.000053446 0.000009869 31 6 -0.000044891 0.000001774 0.000083365 32 1 -0.000052621 0.000002745 -0.000089614 33 6 0.000028383 0.000148315 0.000113319 34 6 0.000386402 -0.000331911 0.000269907 35 1 -0.000490164 -0.000185464 0.000199579 36 1 0.000219647 0.000236471 0.000209614 37 1 -0.000042313 0.000161153 -0.000545070 38 6 -0.000130765 -0.000091073 0.000039373 39 1 -0.000056278 0.000065777 -0.000072762 40 1 0.000031856 0.000048519 0.000065957 41 6 0.000027701 -0.000044253 0.000006212 42 1 0.000034268 -0.000008722 -0.000059419 43 1 0.000025411 0.000076511 0.000022248 44 6 -0.000046222 0.000044983 -0.000032443 45 6 0.000003737 -0.000078271 -0.000133216 46 1 0.000042067 -0.000008001 0.000023912 47 6 0.000097853 -0.000042664 -0.000136108 48 1 0.000067352 0.000163572 0.000045491 49 1 -0.000217167 -0.000071908 0.000143664 50 1 0.000133904 -0.000064777 0.000024742 51 6 -0.000038452 0.000094981 -0.000131365 52 1 0.000025411 -0.000009964 0.000033278 53 1 -0.000006061 -0.000048652 0.000041244 54 17 -0.000069987 0.000036691 -0.000002952 55 7 -0.000807281 0.002625764 -0.001139718 56 1 0.000659841 -0.002080198 -0.000433035 57 1 -0.000508386 -0.000555646 0.000494717 58 1 -0.000029733 0.000142066 0.000708417 59 1 0.000602283 0.000000208 0.000455375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625764 RMS 0.000367291 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 = 0.16957 NET REACTION COORDINATE UP TO THIS POINT = 29.31404 # 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 -0.510719 -2.686731 -0.998830 2 6 0 -3.088870 0.467404 0.614097 3 6 0 -3.330203 -0.842005 0.775728 4 6 0 -2.598145 -1.610619 1.849485 5 6 0 -1.682600 -2.722389 1.290641 6 6 0 -0.760540 -2.184431 0.232279 7 1 0 -2.396551 0.936768 1.313618 8 1 0 -1.995115 -0.915385 2.443340 9 1 0 -3.310861 -2.078071 2.539972 10 1 0 -1.116997 -3.142807 2.134655 11 1 0 -2.287674 -3.542665 0.898177 12 1 0 -0.346223 -1.197755 0.450086 13 6 0 0.322254 -1.918362 -1.989488 14 1 0 1.143247 -2.521950 -2.392241 15 1 0 -0.294194 -1.639817 -2.850978 16 1 0 0.735527 -1.000789 -1.565773 17 6 0 -1.065222 -3.981873 -1.518609 18 1 0 -1.726827 -3.788971 -2.368768 19 1 0 -0.263016 -4.622724 -1.901396 20 1 0 -1.627808 -4.547237 -0.777342 21 6 0 -4.298839 -1.642130 -0.047899 22 1 0 -5.023790 -2.147537 0.600465 23 1 0 -4.857740 -1.033425 -0.754741 24 1 0 -3.788691 -2.426774 -0.621936 25 6 0 -3.645263 1.396887 -0.420910 26 1 0 -4.145721 0.841630 -1.218299 27 1 0 -4.411281 2.041294 0.029113 28 6 0 -2.550829 2.287122 -1.052722 29 1 0 -1.740811 1.645047 -1.413374 30 1 0 -2.978076 2.773980 -1.937070 31 6 0 -0.863068 3.314916 0.528967 32 1 0 -0.618921 4.166378 1.164319 33 6 0 -2.031190 3.362752 -0.130671 34 6 0 -2.933576 4.557456 0.020843 35 1 0 -3.928185 4.270378 0.382612 36 1 0 -2.522781 5.289311 0.720339 37 1 0 -3.082843 5.054622 -0.945176 38 6 0 0.181493 2.238017 0.522534 39 1 0 0.250327 1.813023 1.533814 40 1 0 -0.096138 1.413818 -0.140689 41 6 0 1.564509 2.784600 0.110879 42 1 0 1.546556 3.028077 -0.954812 43 1 0 1.735509 3.728591 0.643360 44 6 0 2.713814 1.858341 0.417219 45 6 0 3.335851 1.196116 -0.578007 46 1 0 2.975030 1.328666 -1.595082 47 6 0 3.124522 1.804259 1.860724 48 1 0 3.623156 2.738435 2.141023 49 1 0 2.247710 1.719623 2.508794 50 1 0 3.799923 0.982253 2.101270 51 6 0 4.558353 0.383344 -0.437338 52 1 0 5.303751 0.615152 -1.197062 53 1 0 5.016870 0.413918 0.547114 54 17 0 4.272476 -1.438275 -0.757163 55 7 0 2.089167 -3.146527 0.797704 56 1 0 2.355904 -4.105320 0.555960 57 1 0 2.763248 -2.483567 0.363242 58 1 0 2.117016 -3.041736 1.813467 59 1 0 1.111265 -2.942052 0.448593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2293154 0.1679344 0.1111959 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.5202065235 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000041 -0.000049 0.000087 Rot= 1.000000 0.000018 -0.000008 -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) = -1298.97804728 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 0.11226344D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198708 0.000863157 0.000682803 2 6 0.000124180 0.001392904 0.000101348 3 6 -0.000143189 -0.000801445 -0.000047063 4 6 -0.000087928 -0.000021467 -0.000033722 5 6 -0.000187657 0.000057711 0.000003328 6 6 0.000038008 -0.001060124 -0.001076361 7 1 -0.000013109 -0.000036980 -0.000092415 8 1 -0.000015429 0.000013079 0.000008863 9 1 -0.000024282 -0.000006936 0.000061165 10 1 0.000051841 -0.000020121 0.000030532 11 1 -0.000002027 -0.000008423 -0.000003720 12 1 0.000264884 0.000508039 -0.000000740 13 6 -0.000347974 -0.000099804 0.000222820 14 1 0.000282894 -0.000188657 -0.000059939 15 1 -0.000059422 0.000061676 0.000004450 16 1 0.000066906 0.000099192 0.000025200 17 6 0.000603580 -0.000414474 0.000296993 18 1 -0.000159905 0.000247078 -0.000548016 19 1 -0.000199107 -0.000138557 -0.000147534 20 1 -0.000080269 -0.000184322 0.000423977 21 6 0.001236342 -0.001767993 -0.000011039 22 1 0.000071989 0.000125294 -0.000213849 23 1 -0.000884087 0.000860949 -0.000650195 24 1 -0.000517841 0.000541288 0.000775084 25 6 -0.000041158 -0.000209379 -0.000124041 26 1 0.000093909 0.000084039 0.000087715 27 1 0.000020273 -0.000068740 0.000085893 28 6 0.000167904 -0.000353954 -0.000114267 29 1 -0.000209164 0.000276621 0.000129876 30 1 -0.000018826 -0.000010048 -0.000030909 31 6 -0.000002793 -0.000054894 -0.000187419 32 1 0.000146673 0.000157406 0.000167018 33 6 -0.000024690 0.000036212 -0.000011293 34 6 -0.000419826 0.000499501 0.000453975 35 1 0.000774783 0.000158221 -0.000396423 36 1 -0.000413893 -0.000331212 -0.000434588 37 1 0.000076211 -0.000312200 0.000553647 38 6 0.000008795 -0.000001466 0.000167555 39 1 -0.000022039 0.000015448 -0.000047756 40 1 0.000030606 0.000011127 0.000017600 41 6 -0.000004804 -0.000067246 -0.000077531 42 1 0.000001438 0.000022826 -0.000027307 43 1 -0.000005896 0.000053657 0.000024372 44 6 -0.000037769 0.000013413 0.000021965 45 6 0.000152889 -0.000052856 -0.000121856 46 1 -0.000019601 -0.000011542 -0.000045013 47 6 -0.000104562 -0.000084136 0.000040346 48 1 0.000048461 0.000112900 0.000050485 49 1 -0.000014859 -0.000001999 0.000039406 50 1 0.000047160 0.000000775 0.000028227 51 6 0.000221028 0.000033525 -0.000166603 52 1 -0.000205874 -0.000085178 0.000189984 53 1 -0.000042719 -0.000011559 -0.000095004 54 17 0.000007501 0.000094320 -0.000066195 55 7 0.001339723 -0.003957752 0.002915009 56 1 -0.001128071 0.004038295 0.000746056 57 1 0.000495916 0.000331111 -0.000580492 58 1 0.000058142 -0.000324291 -0.002281029 59 1 -0.000794557 -0.000022009 -0.000663373 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038295 RMS 0.000630336 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 = 0.17362 NET REACTION COORDINATE UP TO THIS POINT = 29.48766 # 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 -0.510796 -2.686357 -1.000275 2 6 0 -3.090369 0.469808 0.615478 3 6 0 -3.330296 -0.841948 0.774073 4 6 0 -2.598989 -1.610499 1.848404 5 6 0 -1.682949 -2.722045 1.290037 6 6 0 -0.759928 -2.185829 0.230695 7 1 0 -2.398872 0.938838 1.316280 8 1 0 -1.996694 -0.915199 2.443026 9 1 0 -3.311825 -2.078422 2.538757 10 1 0 -1.116663 -3.141503 2.134229 11 1 0 -2.287714 -3.543242 0.898907 12 1 0 -0.345922 -1.197366 0.447610 13 6 0 0.322729 -1.918741 -1.989973 14 1 0 1.145647 -2.523903 -2.389833 15 1 0 -0.291502 -1.640274 -2.853221 16 1 0 0.736019 -1.001665 -1.566072 17 6 0 -1.064179 -3.984377 -1.517542 18 1 0 -1.723538 -3.790857 -2.372278 19 1 0 -0.265024 -4.629266 -1.899344 20 1 0 -1.627881 -4.545928 -0.771321 21 6 0 -4.297773 -1.643727 -0.049906 22 1 0 -5.023991 -2.145778 0.598511 23 1 0 -4.860742 -1.033015 -0.757293 24 1 0 -3.789877 -2.429549 -0.618364 25 6 0 -3.645457 1.397457 -0.420864 26 1 0 -4.144255 0.841494 -1.218367 27 1 0 -4.412330 2.041105 0.028207 28 6 0 -2.550317 2.287265 -1.051370 29 1 0 -1.739675 1.645826 -1.409133 30 1 0 -2.975659 2.773150 -1.937170 31 6 0 -0.861768 3.316642 0.528447 32 1 0 -0.615147 4.169398 1.162146 33 6 0 -2.030721 3.363963 -0.129907 34 6 0 -2.934523 4.556994 0.022415 35 1 0 -3.917481 4.268604 0.412036 36 1 0 -2.513401 5.304087 0.698078 37 1 0 -3.109807 5.034146 -0.949561 38 6 0 0.182182 2.239174 0.524419 39 1 0 0.251049 1.818433 1.537235 40 1 0 -0.095436 1.412484 -0.135270 41 6 0 1.565033 2.784209 0.109920 42 1 0 1.545964 3.025027 -0.956406 43 1 0 1.736819 3.729797 0.639612 44 6 0 2.714894 1.858593 0.416937 45 6 0 3.337127 1.196613 -0.578539 46 1 0 2.975354 1.328943 -1.595207 47 6 0 3.123438 1.804389 1.861201 48 1 0 3.597626 2.749764 2.150322 49 1 0 2.245728 1.693317 2.505867 50 1 0 3.819007 0.997598 2.098845 51 6 0 4.558987 0.383080 -0.438735 52 1 0 5.302741 0.612646 -1.199187 53 1 0 5.018594 0.413223 0.544927 54 17 0 4.271441 -1.438068 -0.757864 55 7 0 2.088509 -3.147874 0.802218 56 1 0 2.355876 -4.093759 0.549138 57 1 0 2.761331 -2.481078 0.369580 58 1 0 2.117698 -3.053678 1.812786 59 1 0 1.109132 -2.943145 0.449878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2292315 0.1679347 0.1111788 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.3810460774 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000045 -0.000062 0.000050 Rot= 1.000000 0.000016 -0.000007 -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) = -1298.97804658 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 0.11232319D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065385 -0.000782412 -0.000015237 2 6 -0.000061473 -0.000900844 0.000113247 3 6 0.000144815 0.000745584 0.000104909 4 6 0.000013119 0.000043013 -0.000008335 5 6 0.000198834 -0.000137769 -0.000074552 6 6 -0.000142286 0.000486323 0.000158131 7 1 -0.000158117 -0.000109931 -0.000150089 8 1 -0.000001773 -0.000011606 -0.000039153 9 1 0.000022493 0.000024343 -0.000061591 10 1 -0.000021812 -0.000003062 -0.000000442 11 1 0.000007763 0.000030163 -0.000014447 12 1 -0.000090809 -0.000238853 -0.000060782 13 6 0.000386401 -0.000620645 -0.000313495 14 1 -0.000346593 0.000289785 0.000058065 15 1 -0.000000295 -0.000043273 0.000075752 16 1 0.000098110 0.000322935 0.000108106 17 6 -0.000849934 0.000107814 0.000032726 18 1 0.000282420 -0.000264445 0.000904270 19 1 0.000234887 0.000059230 0.000104304 20 1 0.000310926 0.000392246 -0.000938735 21 6 -0.000832346 0.001360733 -0.000286622 22 1 -0.000164367 -0.000120006 0.000258066 23 1 0.000669956 -0.000619754 0.000493294 24 1 0.000337107 -0.000516640 -0.000546320 25 6 -0.000025722 0.000090410 0.000022712 26 1 0.000003871 -0.000040277 -0.000024225 27 1 -0.000107521 0.000135395 0.000013181 28 6 0.000033486 0.000092721 0.000180983 29 1 0.000123368 -0.000124207 -0.000097387 30 1 -0.000017523 0.000012784 0.000003304 31 6 0.000078293 0.000275995 -0.000052209 32 1 -0.000086554 -0.000093276 -0.000077165 33 6 0.000273432 -0.000096973 -0.000004363 34 6 -0.000500745 0.000199434 -0.000413603 35 1 0.000263621 0.000273713 -0.000267448 36 1 -0.000147195 -0.000183026 -0.000050887 37 1 0.000073803 -0.000173035 0.000827024 38 6 0.000102594 0.000175336 0.000159437 39 1 0.000032164 -0.000052640 0.000038874 40 1 -0.000093267 -0.000083757 -0.000109829 41 6 0.000017359 -0.000030789 -0.000030715 42 1 -0.000014749 0.000002273 -0.000004275 43 1 -0.000021106 -0.000049353 -0.000009972 44 6 0.000033906 0.000039522 0.000096235 45 6 0.000022754 0.000037491 0.000144833 46 1 -0.000000460 0.000013071 -0.000115400 47 6 -0.000041408 0.000096085 0.000466024 48 1 -0.000244056 -0.000512253 -0.000175019 49 1 0.000543932 0.000064853 -0.000252857 50 1 -0.000339574 0.000342836 -0.000095591 51 6 -0.000181536 -0.000189438 0.000078697 52 1 0.000314928 0.000196923 -0.000257563 53 1 0.000034630 0.000042679 0.000040806 54 17 -0.000162239 -0.000122148 0.000024458 55 7 -0.001169669 0.002975520 -0.002344595 56 1 0.000811879 -0.003480785 -0.000729618 57 1 0.000003226 0.000304720 0.000024673 58 1 -0.000000811 0.000326799 0.002796007 59 1 0.000284479 0.000040464 0.000294401 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480785 RMS 0.000539590 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 = 0.15953 NET REACTION COORDINATE UP TO THIS POINT = 29.64719 # 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 -0.510540 -2.689072 -0.999324 2 6 0 -3.091073 0.469136 0.614770 3 6 0 -3.331248 -0.841305 0.774270 4 6 0 -2.599235 -1.610436 1.847803 5 6 0 -1.683125 -2.722472 1.289672 6 6 0 -0.760870 -2.185955 0.230439 7 1 0 -2.399592 0.938096 1.314759 8 1 0 -1.996745 -0.914922 2.441738 9 1 0 -3.312204 -2.077879 2.538078 10 1 0 -1.117275 -3.141767 2.134097 11 1 0 -2.287916 -3.543331 0.898125 12 1 0 -0.346568 -1.197975 0.445967 13 6 0 0.322506 -1.920684 -1.989496 14 1 0 1.145759 -2.522489 -2.390370 15 1 0 -0.293801 -1.644371 -2.852188 16 1 0 0.733059 -0.999798 -1.566799 17 6 0 -1.063888 -3.985589 -1.517820 18 1 0 -1.725358 -3.793068 -2.367129 19 1 0 -0.261880 -4.627398 -1.900321 20 1 0 -1.625426 -4.550697 -0.776938 21 6 0 -4.298770 -1.642435 -0.050719 22 1 0 -5.027441 -2.143538 0.596768 23 1 0 -4.855459 -1.034409 -0.761195 24 1 0 -3.789688 -2.430518 -0.618753 25 6 0 -3.645605 1.398028 -0.421196 26 1 0 -4.143072 0.842271 -1.219362 27 1 0 -4.412820 2.042702 0.026727 28 6 0 -2.548941 2.287377 -1.050383 29 1 0 -1.738036 1.645360 -1.407352 30 1 0 -2.973003 2.773356 -1.936783 31 6 0 -0.860881 3.319163 0.527992 32 1 0 -0.614555 4.172787 1.160094 33 6 0 -2.029928 3.364774 -0.129725 34 6 0 -2.935949 4.556121 0.023438 35 1 0 -3.912940 4.267912 0.426678 36 1 0 -2.510259 5.309683 0.688482 37 1 0 -3.125355 5.025560 -0.948406 38 6 0 0.182078 2.240518 0.526536 39 1 0 0.250996 1.822867 1.540628 40 1 0 -0.098058 1.411961 -0.130564 41 6 0 1.565118 2.782927 0.109337 42 1 0 1.545209 3.020268 -0.957854 43 1 0 1.737460 3.730252 0.635739 44 6 0 2.715175 1.858038 0.417961 45 6 0 3.337967 1.196574 -0.577791 46 1 0 2.976042 1.329785 -1.594631 47 6 0 3.123475 1.804930 1.861762 48 1 0 3.561152 2.765384 2.158542 49 1 0 2.251223 1.654932 2.505860 50 1 0 3.849503 1.022807 2.091809 51 6 0 4.560270 0.382765 -0.441216 52 1 0 5.302184 0.614289 -1.204616 53 1 0 5.023773 0.413392 0.540377 54 17 0 4.271734 -1.438407 -0.757630 55 7 0 2.087861 -3.145506 0.801025 56 1 0 2.357240 -4.101634 0.557269 57 1 0 2.760248 -2.478802 0.365130 58 1 0 2.116114 -3.041250 1.817170 59 1 0 1.108980 -2.943811 0.449033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2292001 0.1679109 0.1111545 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.2666764513 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000021 0.000035 -0.000045 Rot= 1.000000 0.000010 -0.000007 -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) = -1298.97804002 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 0.11096860D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070289 0.000243539 0.000144424 2 6 -0.000083238 0.000469804 -0.000047017 3 6 -0.000099912 -0.000580114 -0.000211559 4 6 -0.000080738 -0.000007645 -0.000060284 5 6 -0.000157736 0.000192849 -0.000031021 6 6 -0.000072238 -0.000233139 -0.000150396 7 1 0.000125345 0.000047928 0.000131587 8 1 0.000039243 0.000000507 0.000060769 9 1 0.000004903 -0.000027248 0.000057431 10 1 0.000026861 -0.000017597 0.000023452 11 1 -0.000013781 -0.000040908 -0.000013854 12 1 0.000021915 0.000078332 0.000061742 13 6 -0.000166348 0.000752873 0.000117157 14 1 0.000235019 -0.000190363 -0.000057020 15 1 0.000091243 -0.000029669 0.000086444 16 1 -0.000245035 -0.000712636 -0.000224621 17 6 0.001321797 -0.000203095 0.000132885 18 1 -0.000474188 0.000251725 -0.000986684 19 1 -0.000258355 0.000126851 -0.000115305 20 1 -0.000442923 -0.000407701 0.000924621 21 6 0.000631532 -0.000767470 0.000254396 22 1 0.000072867 0.000126368 -0.000083486 23 1 -0.000465530 0.000535254 -0.000397872 24 1 -0.000141751 0.000193372 0.000304203 25 6 0.000099098 0.000160033 0.000097280 26 1 -0.000133059 -0.000044557 -0.000148711 27 1 0.000065669 -0.000122327 -0.000010274 28 6 0.000025385 -0.000113467 0.000032672 29 1 -0.000011354 -0.000024721 -0.000023630 30 1 -0.000020300 -0.000043905 -0.000010644 31 6 0.000263699 -0.000008699 0.000034231 32 1 0.000005302 0.000045224 0.000045357 33 6 -0.000103935 -0.000005339 -0.000098463 34 6 -0.000308654 0.000045009 -0.000036474 35 1 -0.000005243 0.000088510 -0.000109647 36 1 -0.000014594 -0.000084830 0.000116925 37 1 0.000119782 0.000069057 0.000160302 38 6 -0.000039810 0.000061474 -0.000001328 39 1 0.000027634 -0.000014200 0.000022790 40 1 0.000081289 0.000140859 0.000071483 41 6 -0.000111099 -0.000064931 -0.000060825 42 1 -0.000008730 -0.000004466 0.000060593 43 1 0.000003498 -0.000072360 -0.000028700 44 6 0.000097553 -0.000052909 -0.000237837 45 6 -0.000025215 0.000072653 -0.000014712 46 1 -0.000010979 -0.000012494 0.000100314 47 6 0.000411976 0.000002983 0.000466336 48 1 -0.000142858 -0.000633704 -0.000030999 49 1 0.000335968 0.000120541 -0.000285957 50 1 -0.000558970 0.000526723 -0.000041077 51 6 0.000279260 0.000203387 -0.000439435 52 1 -0.000248201 -0.000200064 0.000228200 53 1 0.000033060 0.000032306 0.000188898 54 17 -0.000062277 0.000010235 -0.000083329 55 7 0.001275357 -0.001905807 0.002060778 56 1 -0.000750395 0.002980728 0.000656410 57 1 -0.000215722 -0.000563526 0.000101523 58 1 -0.000091311 -0.000353429 -0.002645067 59 1 -0.000201067 -0.000035804 -0.000056973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980728 RMS 0.000464253 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 = 0.15893 NET REACTION COORDINATE UP TO THIS POINT = 29.80612 # 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 -0.509770 -2.690834 -0.999481 2 6 0 -3.091066 0.469683 0.614267 3 6 0 -3.331443 -0.841545 0.772479 4 6 0 -2.600614 -1.610635 1.846696 5 6 0 -1.685426 -2.722929 1.288328 6 6 0 -0.761915 -2.187183 0.229780 7 1 0 -2.399165 0.937598 1.314861 8 1 0 -1.997578 -0.915696 2.441015 9 1 0 -3.313815 -2.077697 2.537188 10 1 0 -1.120414 -3.143595 2.132662 11 1 0 -2.290787 -3.543095 0.896128 12 1 0 -0.349967 -1.197813 0.445628 13 6 0 0.323751 -1.924175 -1.990358 14 1 0 1.145930 -2.528996 -2.390669 15 1 0 -0.291220 -1.646343 -2.852746 16 1 0 0.736945 -1.007812 -1.566931 17 6 0 -1.060727 -3.989528 -1.516295 18 1 0 -1.722307 -3.798960 -2.369426 19 1 0 -0.259334 -4.631289 -1.898203 20 1 0 -1.623538 -4.552550 -0.771308 21 6 0 -4.298941 -1.641599 -0.052819 22 1 0 -5.028420 -2.141071 0.594340 23 1 0 -4.856068 -1.030840 -0.763152 24 1 0 -3.791234 -2.429908 -0.620162 25 6 0 -3.645577 1.399205 -0.420927 26 1 0 -4.144898 0.844766 -1.219548 27 1 0 -4.412270 2.042950 0.028508 28 6 0 -2.549200 2.288863 -1.049974 29 1 0 -1.738691 1.646836 -1.407990 30 1 0 -2.973387 2.775747 -1.935667 31 6 0 -0.861057 3.319947 0.529134 32 1 0 -0.615660 4.173059 1.162439 33 6 0 -2.030429 3.365361 -0.128230 34 6 0 -2.936131 4.556884 0.026967 35 1 0 -3.922610 4.267167 0.400616 36 1 0 -2.523359 5.294038 0.716643 37 1 0 -3.100197 5.046904 -0.937718 38 6 0 0.181945 2.241551 0.527757 39 1 0 0.250969 1.825617 1.542276 40 1 0 -0.098654 1.412282 -0.127614 41 6 0 1.565276 2.782322 0.108351 42 1 0 1.544420 3.018079 -0.959196 43 1 0 1.738563 3.730566 0.633075 44 6 0 2.716321 1.858187 0.416757 45 6 0 3.339061 1.196967 -0.579353 46 1 0 2.975303 1.329225 -1.595471 47 6 0 3.124731 1.804939 1.860651 48 1 0 3.543543 2.772149 2.163768 49 1 0 2.254269 1.633813 2.503142 50 1 0 3.865697 1.035773 2.086987 51 6 0 4.561516 0.383137 -0.444025 52 1 0 5.301233 0.611221 -1.209051 53 1 0 5.026707 0.414583 0.537153 54 17 0 4.270412 -1.437983 -0.758102 55 7 0 2.087927 -3.142942 0.806755 56 1 0 2.355739 -4.092738 0.557480 57 1 0 2.761292 -2.477476 0.373045 58 1 0 2.114923 -3.045928 1.818567 59 1 0 1.109584 -2.939815 0.454538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2291087 0.1678935 0.1111227 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.1095330801 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000007 -0.000030 0.000085 Rot= 1.000000 -0.000007 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) = -1298.97806789 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10242636D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010830 -0.000267021 -0.000081683 2 6 -0.000070107 -0.000334401 -0.000008439 3 6 0.000078915 0.000350593 0.000010273 4 6 0.000002668 -0.000031292 -0.000037343 5 6 -0.000048540 -0.000109994 0.000030287 6 6 0.000012558 0.000207088 -0.000161509 7 1 -0.000017380 0.000033480 0.000029723 8 1 -0.000020525 -0.000013982 -0.000024476 9 1 0.000015765 0.000003353 -0.000039233 10 1 0.000029975 -0.000018049 0.000034493 11 1 -0.000033279 -0.000018911 0.000002661 12 1 0.000011085 -0.000154906 -0.000116309 13 6 0.000023852 -0.000876443 0.000000518 14 1 -0.000095200 0.000042635 -0.000000252 15 1 -0.000138895 0.000075600 -0.000140808 16 1 0.000308266 0.000831080 0.000235211 17 6 -0.000805380 -0.000050291 0.000150011 18 1 0.000336634 -0.000033833 0.000532859 19 1 0.000149703 -0.000126009 0.000019405 20 1 0.000314326 0.000170360 -0.000483675 21 6 -0.000186227 0.000324763 -0.000267019 22 1 -0.000099987 -0.000039194 0.000075912 23 1 0.000153976 -0.000211033 0.000188893 24 1 0.000055073 -0.000102199 -0.000048173 25 6 -0.000034936 -0.000012292 -0.000156313 26 1 0.000107911 0.000036049 0.000099082 27 1 -0.000031335 0.000079509 0.000044102 28 6 0.000025300 -0.000074769 0.000045436 29 1 0.000003927 0.000044479 0.000010637 30 1 -0.000089205 0.000001115 -0.000089938 31 6 0.000128795 0.000030398 0.000075983 32 1 0.000008396 -0.000022552 0.000026629 33 6 -0.000071899 -0.000000181 0.000074074 34 6 0.000481816 -0.000288703 0.000138336 35 1 -0.000805107 -0.000378737 0.000251970 36 1 0.000255981 0.000408594 0.000397720 37 1 0.000008571 0.000359388 -0.000784256 38 6 0.000198112 0.000147977 -0.000056962 39 1 0.000113330 -0.000066014 0.000158322 40 1 -0.000026775 -0.000042751 -0.000093665 41 6 -0.000133923 0.000035949 0.000032094 42 1 -0.000035340 -0.000010514 0.000072064 43 1 -0.000014431 -0.000145724 -0.000083545 44 6 0.000107142 -0.000051407 -0.000159415 45 6 -0.000050806 0.000167660 0.000186489 46 1 0.000010746 0.000011307 -0.000039197 47 6 0.000202841 0.000062907 0.000649686 48 1 -0.000250864 -0.000841332 -0.000112187 49 1 0.000673255 0.000247824 -0.000489595 50 1 -0.000663167 0.000543061 -0.000044546 51 6 -0.000188360 -0.000035437 0.000172790 52 1 0.000241197 0.000135345 -0.000190735 53 1 -0.000027817 0.000026180 -0.000090537 54 17 -0.000105389 -0.000155014 0.000007668 55 7 -0.000138483 0.000643368 -0.001145305 56 1 0.000205362 -0.001145759 -0.000232384 57 1 0.000041099 0.000273115 0.000008077 58 1 0.000144473 0.000271297 0.001582345 59 1 -0.000278522 0.000094269 -0.000166250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582345 RMS 0.000296657 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 = 0.16004 NET REACTION COORDINATE UP TO THIS POINT = 29.96616 # 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 -0.509185 -2.692737 -0.999462 2 6 0 -3.091084 0.469858 0.614214 3 6 0 -3.331813 -0.841057 0.772354 4 6 0 -2.600942 -1.611149 1.846075 5 6 0 -1.685659 -2.723617 1.288032 6 6 0 -0.761881 -2.187915 0.229097 7 1 0 -2.399948 0.938351 1.315454 8 1 0 -1.998358 -0.916371 2.440849 9 1 0 -3.314593 -2.078495 2.535854 10 1 0 -1.120693 -3.144361 2.132456 11 1 0 -2.291424 -3.543612 0.895858 12 1 0 -0.349129 -1.198881 0.443534 13 6 0 0.324144 -1.926079 -1.990251 14 1 0 1.146241 -2.530417 -2.391190 15 1 0 -0.292319 -1.649596 -2.853299 16 1 0 0.736570 -1.004254 -1.569273 17 6 0 -1.060669 -3.991664 -1.514819 18 1 0 -1.721288 -3.800637 -2.365229 19 1 0 -0.258224 -4.634462 -1.895865 20 1 0 -1.620579 -4.555416 -0.770664 21 6 0 -4.299436 -1.641479 -0.053351 22 1 0 -5.028304 -2.142247 0.593295 23 1 0 -4.857426 -1.031469 -0.762608 24 1 0 -3.791030 -2.428588 -0.621399 25 6 0 -3.645280 1.399474 -0.421071 26 1 0 -4.143771 0.844928 -1.219051 27 1 0 -4.411525 2.043868 0.028849 28 6 0 -2.549512 2.290010 -1.050131 29 1 0 -1.739031 1.649595 -1.409827 30 1 0 -2.975332 2.778262 -1.934522 31 6 0 -0.861566 3.319091 0.531158 32 1 0 -0.617146 4.170509 1.167253 33 6 0 -2.030858 3.365050 -0.126542 34 6 0 -2.934965 4.557728 0.027336 35 1 0 -3.936961 4.265403 0.361125 36 1 0 -2.539267 5.276570 0.748308 37 1 0 -3.061914 5.072180 -0.933160 38 6 0 0.182439 2.241490 0.527926 39 1 0 0.252912 1.824680 1.542081 40 1 0 -0.098390 1.412588 -0.128062 41 6 0 1.565132 2.782954 0.107832 42 1 0 1.543728 3.019082 -0.959627 43 1 0 1.738466 3.731015 0.632796 44 6 0 2.716151 1.858731 0.416014 45 6 0 3.338976 1.197757 -0.580107 46 1 0 2.975940 1.330557 -1.596654 47 6 0 3.124846 1.804986 1.859987 48 1 0 3.567497 2.760959 2.156770 49 1 0 2.253673 1.660043 2.503609 50 1 0 3.845481 1.020566 2.090374 51 6 0 4.561112 0.383687 -0.444865 52 1 0 5.301318 0.612717 -1.210412 53 1 0 5.026869 0.415692 0.535638 54 17 0 4.270535 -1.437850 -0.757893 55 7 0 2.087277 -3.141114 0.806753 56 1 0 2.355890 -4.095586 0.563785 57 1 0 2.760117 -2.475658 0.370202 58 1 0 2.114503 -3.035701 1.822207 59 1 0 1.108018 -2.939436 0.451827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2290506 0.1679059 0.1111080 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.0052173949 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000047 0.000057 -0.000019 Rot= 1.000000 0.000000 0.000014 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) = -1298.97808056 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10013696D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070338 -0.000081697 0.000278625 2 6 0.000058276 0.000035302 0.000073398 3 6 -0.000023038 -0.000204668 -0.000116499 4 6 -0.000092868 0.000047746 -0.000010222 5 6 -0.000000103 0.000083561 -0.000145573 6 6 -0.000122925 -0.000054591 0.000041292 7 1 -0.000034025 -0.000083184 -0.000053148 8 1 0.000034444 -0.000001568 0.000029965 9 1 0.000020426 0.000006286 0.000010308 10 1 -0.000003491 0.000022539 -0.000014899 11 1 0.000044491 0.000014731 -0.000007901 12 1 -0.000041567 0.000013976 0.000042764 13 6 0.000174849 0.001049559 -0.000174281 14 1 0.000018910 0.000102019 0.000069543 15 1 0.000214118 -0.000125328 0.000276966 16 1 -0.000444359 -0.001216275 -0.000352718 17 6 0.001439654 -0.000291833 0.000332278 18 1 -0.000620870 0.000037690 -0.000829896 19 1 -0.000353430 0.000370295 -0.000005252 20 1 -0.000393202 -0.000161292 0.000390661 21 6 0.000155405 0.000303285 0.000066924 22 1 -0.000090988 -0.000065788 0.000181675 23 1 -0.000031654 0.000107705 -0.000111019 24 1 0.000098078 -0.000196198 -0.000104577 25 6 0.000158471 0.000298154 0.000265223 26 1 -0.000203923 -0.000136351 -0.000274688 27 1 0.000002669 -0.000105400 -0.000054648 28 6 -0.000141709 0.000167533 0.000099663 29 1 0.000160388 -0.000149412 -0.000091067 30 1 -0.000017775 -0.000029840 -0.000017807 31 6 0.000072606 -0.000083386 0.000212168 32 1 -0.000033462 -0.000022054 -0.000041425 33 6 0.000061901 -0.000076591 0.000113085 34 6 -0.000157366 0.000755125 -0.000094816 35 1 0.000424047 0.000098435 -0.000195840 36 1 -0.000295147 -0.000203510 -0.000395235 37 1 -0.000038955 -0.000378176 0.000664666 38 6 0.000054235 0.000037171 -0.000122202 39 1 0.000060086 -0.000065600 0.000099397 40 1 0.000010295 0.000006643 -0.000022868 41 6 -0.000048625 0.000095381 0.000034877 42 1 -0.000007154 -0.000019369 0.000079335 43 1 -0.000007201 -0.000098231 -0.000050754 44 6 0.000021214 -0.000050783 -0.000171337 45 6 -0.000182778 0.000131762 -0.000070383 46 1 0.000003141 0.000002268 0.000122240 47 6 0.000091404 -0.000095722 -0.000651163 48 1 0.000290680 0.000560522 0.000132829 49 1 -0.000658333 -0.000040733 0.000347692 50 1 0.000298412 -0.000448266 0.000090965 51 6 0.000252731 0.000123142 -0.000326205 52 1 -0.000174874 -0.000090093 0.000180037 53 1 0.000027284 0.000021573 0.000205026 54 17 -0.000071593 -0.000018893 -0.000043293 55 7 0.000180141 -0.000420925 0.001484467 56 1 -0.000318020 0.001424240 0.000385856 57 1 -0.000139684 -0.000418385 0.000113740 58 1 -0.000119824 -0.000311966 -0.002193224 59 1 0.000370248 -0.000170534 0.000317280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193224 RMS 0.000353010 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 = 0.17370 NET REACTION COORDINATE UP TO THIS POINT = 30.13986 # 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 -0.509410 -2.693444 -0.998384 2 6 0 -3.090093 0.468915 0.613368 3 6 0 -3.331718 -0.841656 0.771659 4 6 0 -2.601842 -1.611314 1.845941 5 6 0 -1.687016 -2.723945 1.287685 6 6 0 -0.763388 -2.187881 0.229741 7 1 0 -2.397623 0.935789 1.313522 8 1 0 -1.998794 -0.916895 2.440783 9 1 0 -3.315795 -2.078110 2.535692 10 1 0 -1.122570 -3.145206 2.132088 11 1 0 -2.292665 -3.543463 0.894690 12 1 0 -0.352804 -1.197823 0.444710 13 6 0 0.324688 -1.927435 -1.989425 14 1 0 1.146752 -2.531955 -2.389280 15 1 0 -0.289686 -1.649828 -2.851606 16 1 0 0.738063 -1.012118 -1.565864 17 6 0 -1.057792 -3.993257 -1.514451 18 1 0 -1.720254 -3.806705 -2.368258 19 1 0 -0.254621 -4.632247 -1.894809 20 1 0 -1.620497 -4.557396 -0.771919 21 6 0 -4.299227 -1.640835 -0.054548 22 1 0 -5.025943 -2.146273 0.592744 23 1 0 -4.858547 -1.029819 -0.761406 24 1 0 -3.789746 -2.425606 -0.626958 25 6 0 -3.644892 1.400117 -0.420477 26 1 0 -4.144982 0.846969 -1.219800 27 1 0 -4.411426 2.042885 0.030538 28 6 0 -2.549798 2.291663 -1.049042 29 1 0 -1.739914 1.650685 -1.411473 30 1 0 -2.976989 2.781077 -1.932165 31 6 0 -0.861544 3.317593 0.534468 32 1 0 -0.617346 4.167845 1.171812 33 6 0 -2.030073 3.365558 -0.124323 34 6 0 -2.933975 4.558919 0.026372 35 1 0 -3.936987 4.264560 0.352035 36 1 0 -2.545852 5.278195 0.748655 37 1 0 -3.055213 5.071794 -0.934278 38 6 0 0.182784 2.239986 0.526816 39 1 0 0.254749 1.817640 1.538908 40 1 0 -0.098148 1.414151 -0.133465 41 6 0 1.565014 2.783753 0.108196 42 1 0 1.543587 3.022998 -0.958437 43 1 0 1.738071 3.730091 0.636137 44 6 0 2.715592 1.858683 0.414324 45 6 0 3.338242 1.198050 -0.581982 46 1 0 2.975887 1.331056 -1.598501 47 6 0 3.124229 1.803758 1.858569 48 1 0 3.607705 2.745129 2.145640 49 1 0 2.245459 1.702574 2.503636 50 1 0 3.811731 0.990209 2.097591 51 6 0 4.560650 0.384524 -0.444052 52 1 0 5.303249 0.613594 -1.206741 53 1 0 5.022215 0.416396 0.539187 54 17 0 4.270448 -1.437343 -0.759061 55 7 0 2.087010 -3.138624 0.808987 56 1 0 2.354568 -4.090587 0.564906 57 1 0 2.760842 -2.475077 0.372403 58 1 0 2.115946 -3.037373 1.820053 59 1 0 1.109094 -2.936861 0.457753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2290527 0.1679366 0.1111153 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.1389164427 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000006 -0.000068 -0.000004 Rot= 1.000000 0.000009 0.000022 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) = -1298.97809104 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10562028D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058482 -0.000043177 -0.000131989 2 6 -0.000124471 0.000129795 -0.000208800 3 6 -0.000076253 -0.000003927 -0.000079150 4 6 0.000010756 -0.000108588 -0.000041594 5 6 -0.000157533 -0.000013892 0.000107026 6 6 0.000069922 0.000005909 -0.000321499 7 1 0.000121500 0.000159499 0.000195861 8 1 -0.000007521 -0.000002045 -0.000011983 9 1 -0.000010360 -0.000009794 0.000014755 10 1 0.000035314 -0.000029712 0.000032406 11 1 -0.000041384 -0.000052601 0.000001335 12 1 0.000038209 -0.000132935 -0.000116510 13 6 -0.000119757 -0.001198040 0.000231521 14 1 0.000073409 -0.000174984 -0.000076333 15 1 -0.000333612 0.000200795 -0.000411875 16 1 0.000450770 0.001318275 0.000377961 17 6 -0.001093914 0.000337496 -0.000415585 18 1 0.000641267 0.000185059 0.000603765 19 1 0.000483545 -0.000532643 -0.000205523 20 1 0.000077732 -0.000154649 0.000288425 21 6 0.000120880 -0.000795272 0.000167686 22 1 0.000278616 0.000302959 -0.000349466 23 1 -0.000255273 0.000204245 -0.000130958 24 1 -0.000190622 0.000229280 0.000298266 25 6 -0.000047414 -0.000213003 -0.000187589 26 1 0.000188004 0.000089063 0.000183502 27 1 -0.000055157 0.000084189 0.000095195 28 6 0.000189149 -0.000112531 -0.000144307 29 1 -0.000151569 0.000209418 0.000113131 30 1 0.000036594 -0.000016670 -0.000006245 31 6 0.000088676 -0.000175884 0.000067246 32 1 0.000068817 0.000070635 0.000053734 33 6 0.000032321 -0.000114302 -0.000001395 34 6 -0.000131634 -0.000308396 -0.000370074 35 1 -0.000195077 0.000063729 0.000076978 36 1 0.000307640 0.000265833 0.000336616 37 1 -0.000118317 0.000078468 -0.000029725 38 6 -0.000067210 -0.000065811 -0.000098803 39 1 -0.000043970 0.000035780 -0.000053225 40 1 0.000062573 0.000137290 0.000133590 41 6 -0.000039095 0.000061344 -0.000001064 42 1 0.000001435 0.000011262 0.000006507 43 1 0.000006936 -0.000019697 -0.000003344 44 6 0.000028470 -0.000040015 -0.000057487 45 6 0.000019334 0.000059354 0.000061827 46 1 0.000000423 0.000001792 -0.000019192 47 6 -0.000058497 -0.000016830 0.000533228 48 1 -0.000250748 -0.000554185 -0.000181490 49 1 0.000665332 0.000058451 -0.000300364 50 1 -0.000333548 0.000457647 -0.000128640 51 6 -0.000058771 0.000022968 0.000264511 52 1 -0.000013574 -0.000014773 0.000040241 53 1 -0.000061278 -0.000020142 -0.000245302 54 17 -0.000034278 0.000026440 0.000002939 55 7 0.000789174 0.000026861 -0.001076045 56 1 0.000029209 -0.000546278 -0.000273596 57 1 -0.000086988 0.000116050 -0.000050421 58 1 0.000052188 0.000371425 0.001866223 59 1 -0.000751887 0.000149463 -0.000424902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001866223 RMS 0.000318301 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 = 0.16767 NET REACTION COORDINATE UP TO THIS POINT = 30.30753 # 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 -0.508267 -2.696070 -1.000225 2 6 0 -3.090796 0.470434 0.613968 3 6 0 -3.331807 -0.840983 0.770610 4 6 0 -2.601969 -1.611631 1.844651 5 6 0 -1.687364 -2.724347 1.286516 6 6 0 -0.763243 -2.189559 0.227213 7 1 0 -2.400261 0.938138 1.316706 8 1 0 -1.998952 -0.917485 2.439851 9 1 0 -3.316027 -2.078634 2.534317 10 1 0 -1.122297 -3.145233 2.130891 11 1 0 -2.293363 -3.544449 0.894791 12 1 0 -0.352426 -1.199414 0.440370 13 6 0 0.325366 -1.929992 -1.991241 14 1 0 1.150673 -2.533590 -2.387950 15 1 0 -0.289710 -1.657641 -2.857081 16 1 0 0.733949 -1.005921 -1.571309 17 6 0 -1.057475 -3.996704 -1.513220 18 1 0 -1.712918 -3.806570 -2.367883 19 1 0 -0.253811 -4.642354 -1.888865 20 1 0 -1.621918 -4.555722 -0.765484 21 6 0 -4.299271 -1.640887 -0.055105 22 1 0 -5.023902 -2.144286 0.592042 23 1 0 -4.862569 -1.028522 -0.760250 24 1 0 -3.791052 -2.424417 -0.626977 25 6 0 -3.644318 1.400779 -0.420899 26 1 0 -4.142372 0.846691 -1.219889 27 1 0 -4.411255 2.044277 0.029454 28 6 0 -2.548373 2.292241 -1.048818 29 1 0 -1.737738 1.652479 -1.408465 30 1 0 -2.973352 2.781249 -1.932892 31 6 0 -0.861985 3.317274 0.535552 32 1 0 -0.617007 4.167151 1.173642 33 6 0 -2.030201 3.365884 -0.123780 34 6 0 -2.934104 4.559455 0.028393 35 1 0 -3.934167 4.268110 0.365737 36 1 0 -2.537081 5.282405 0.743607 37 1 0 -3.066148 5.067894 -0.932582 38 6 0 0.182606 2.240500 0.526741 39 1 0 0.253916 1.816602 1.537969 40 1 0 -0.096456 1.415514 -0.134196 41 6 0 1.564921 2.785634 0.109681 42 1 0 1.543976 3.028384 -0.956193 43 1 0 1.738442 3.730181 0.640933 44 6 0 2.714321 1.858746 0.413940 45 6 0 3.336864 1.198489 -0.582754 46 1 0 2.975317 1.331844 -1.599639 47 6 0 3.126801 1.803692 1.857118 48 1 0 3.647555 2.729950 2.129792 49 1 0 2.249666 1.742012 2.508889 50 1 0 3.786323 0.967465 2.099492 51 6 0 4.558653 0.384696 -0.443232 52 1 0 5.302131 0.613137 -1.204809 53 1 0 5.019318 0.416498 0.539869 54 17 0 4.269313 -1.436938 -0.758876 55 7 0 2.088225 -3.137240 0.811604 56 1 0 2.355896 -4.092433 0.575829 57 1 0 2.761554 -2.475735 0.370860 58 1 0 2.112801 -3.023275 1.825817 59 1 0 1.108185 -2.938477 0.453060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2289587 0.1679670 0.1111019 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2032.0025983946 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000127 0.000075 0.000105 Rot= 1.000000 0.000023 -0.000009 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) = -1298.97808233 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11274917D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285851 -0.000097542 0.000300862 2 6 0.000099490 -0.000357686 0.000176432 3 6 0.000187156 0.000339606 0.000099380 4 6 -0.000030107 0.000102471 -0.000006776 5 6 0.000126619 -0.000077262 -0.000145861 6 6 -0.000093933 0.000073460 0.000129605 7 1 -0.000132347 -0.000136308 -0.000194708 8 1 0.000003851 -0.000006643 -0.000010390 9 1 0.000022805 0.000013943 -0.000034006 10 1 -0.000022001 0.000021290 -0.000042246 11 1 0.000027305 0.000053789 0.000005889 12 1 -0.000041201 0.000002224 0.000020246 13 6 0.000246128 0.000967035 -0.000338135 14 1 -0.000208405 0.000289896 0.000131025 15 1 0.000375373 -0.000192220 0.000482534 16 1 -0.000421057 -0.001241572 -0.000421169 17 6 0.000985196 -0.000934647 0.001269335 18 1 -0.000805809 -0.000218962 -0.000674211 19 1 -0.000670191 0.000604791 0.000292975 20 1 0.000330279 0.000383406 -0.001054042 21 6 -0.000161875 0.001485860 -0.000712482 22 1 -0.000664384 -0.000530917 0.000629473 23 1 0.000520965 -0.000460458 0.000358741 24 1 0.000250366 -0.000452560 -0.000390277 25 6 0.000008887 0.000302732 0.000113787 26 1 -0.000105395 -0.000055820 -0.000127911 27 1 0.000078551 -0.000092799 -0.000126028 28 6 -0.000254117 0.000075382 0.000215971 29 1 0.000252202 -0.000295521 -0.000161474 30 1 -0.000124144 0.000006810 -0.000119783 31 6 0.000109200 0.000206958 0.000102942 32 1 -0.000065795 -0.000057529 -0.000075735 33 6 -0.000082943 0.000195507 0.000102096 34 6 0.000261385 -0.000023539 0.000395616 35 1 -0.000116430 -0.000101451 0.000180366 36 1 -0.000102129 -0.000063320 -0.000065998 37 1 0.000051882 0.000166966 -0.000372933 38 6 0.000217188 0.000136925 0.000019165 39 1 0.000070931 -0.000026699 0.000131636 40 1 -0.000113810 -0.000167764 -0.000183446 41 6 -0.000037795 0.000061987 0.000098311 42 1 -0.000017968 -0.000025666 0.000020964 43 1 -0.000016950 -0.000062774 -0.000038109 44 6 0.000004375 -0.000031222 -0.000256931 45 6 -0.000241876 0.000103383 0.000053989 46 1 0.000018142 0.000002289 0.000074363 47 6 0.000507504 0.000049119 0.000569995 48 1 -0.000441322 -0.000790186 -0.000053344 49 1 0.000600379 -0.000026793 -0.000382846 50 1 -0.000498762 0.000765535 -0.000047373 51 6 -0.000131402 -0.000084292 0.000001109 52 1 0.000123609 0.000110694 -0.000112886 53 1 0.000034093 0.000012479 0.000118613 54 17 -0.000045024 -0.000068418 -0.000041223 55 7 -0.001271373 0.000413948 0.001048994 56 1 0.000040940 0.000403594 0.000318304 57 1 -0.000000222 -0.000120828 0.000036003 58 1 -0.000017992 -0.000406022 -0.001898547 59 1 0.001096106 -0.000144660 0.000590146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898547 RMS 0.000403281 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 = 0.16501 NET REACTION COORDINATE UP TO THIS POINT = 30.47254 # 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 -0.507901 -2.698752 -0.998959 2 6 0 -3.090793 0.470217 0.612549 3 6 0 -3.332309 -0.840403 0.769650 4 6 0 -2.602959 -1.611668 1.843372 5 6 0 -1.688948 -2.724995 1.284949 6 6 0 -0.764687 -2.189761 0.226913 7 1 0 -2.399374 0.937151 1.313714 8 1 0 -1.999350 -0.917967 2.438434 9 1 0 -3.317473 -2.078103 2.532790 10 1 0 -1.125055 -3.147269 2.129187 11 1 0 -2.295458 -3.543717 0.891647 12 1 0 -0.356027 -1.198663 0.438999 13 6 0 0.325075 -1.933555 -1.991898 14 1 0 1.150609 -2.535815 -2.386803 15 1 0 -0.288592 -1.663221 -2.856961 16 1 0 0.733136 -1.013094 -1.572608 17 6 0 -1.053285 -4.001984 -1.510485 18 1 0 -1.714036 -3.821109 -2.366975 19 1 0 -0.248533 -4.641401 -1.885877 20 1 0 -1.615212 -4.565747 -0.770307 21 6 0 -4.299323 -1.638249 -0.058927 22 1 0 -5.026099 -2.146888 0.586812 23 1 0 -4.858150 -1.026525 -0.764353 24 1 0 -3.789754 -2.421242 -0.633664 25 6 0 -3.644645 1.401220 -0.421985 26 1 0 -4.141315 0.847508 -1.222332 27 1 0 -4.412790 2.043307 0.026932 28 6 0 -2.549178 2.293531 -1.048503 29 1 0 -1.738515 1.652978 -1.409551 30 1 0 -2.974716 2.782972 -1.932404 31 6 0 -0.861367 3.318223 0.535729 32 1 0 -0.616386 4.167965 1.173483 33 6 0 -2.030125 3.367025 -0.122796 34 6 0 -2.934178 4.559838 0.033926 35 1 0 -3.926138 4.269740 0.396435 36 1 0 -2.524993 5.290482 0.734160 37 1 0 -3.087446 5.058807 -0.929547 38 6 0 0.182606 2.240644 0.526601 39 1 0 0.253287 1.815288 1.537463 40 1 0 -0.097327 1.416694 -0.136240 41 6 0 1.564857 2.786506 0.111398 42 1 0 1.544149 3.032316 -0.953759 43 1 0 1.738166 3.729405 0.645524 44 6 0 2.713824 1.858807 0.413612 45 6 0 3.334104 1.197614 -0.583348 46 1 0 2.971520 1.330246 -1.599783 47 6 0 3.131809 1.804645 1.855498 48 1 0 3.673216 2.720460 2.119163 49 1 0 2.258920 1.764965 2.512870 50 1 0 3.775439 0.958029 2.099398 51 6 0 4.556922 0.384987 -0.443572 52 1 0 5.301245 0.615519 -1.204634 53 1 0 5.016585 0.417573 0.540345 54 17 0 4.269690 -1.437161 -0.759384 55 7 0 2.086691 -3.132687 0.814124 56 1 0 2.355557 -4.087301 0.580690 57 1 0 2.760496 -2.472634 0.372018 58 1 0 2.114228 -3.020475 1.824314 59 1 0 1.109583 -2.935105 0.459946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2288871 0.1679738 0.1110713 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.9657616994 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000094 -0.000054 -0.000003 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) = -1298.97808216 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 0.11623158D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232685 -0.000191430 -0.000246929 2 6 -0.000094720 0.000262992 -0.000157742 3 6 -0.000128302 -0.000323025 -0.000212491 4 6 -0.000024428 -0.000053224 -0.000064299 5 6 -0.000181735 0.000109712 0.000057617 6 6 -0.000061680 -0.000125155 -0.000191399 7 1 0.000146434 0.000135253 0.000192524 8 1 -0.000006573 0.000005516 0.000024197 9 1 0.000003334 -0.000008490 0.000023804 10 1 0.000025103 -0.000015879 0.000065593 11 1 -0.000028117 -0.000060258 -0.000025029 12 1 0.000048839 0.000077234 -0.000004440 13 6 -0.000247987 -0.000833267 0.000381238 14 1 0.000295443 -0.000322724 -0.000171529 15 1 -0.000340437 0.000158293 -0.000382693 16 1 0.000275735 0.000870422 0.000321593 17 6 -0.000379324 0.000962032 -0.001667382 18 1 0.000729172 0.000279399 0.000628917 19 1 0.000754775 -0.000531791 -0.000412763 20 1 -0.000718652 -0.000585175 0.001568148 21 6 0.000224842 -0.001337274 0.000686711 22 1 0.000514046 0.000568270 -0.000535055 23 1 -0.000581781 0.000538481 -0.000375317 24 1 -0.000069268 0.000208236 0.000341519 25 6 0.000127303 -0.000065064 -0.000063158 26 1 -0.000039018 -0.000046433 -0.000033308 27 1 -0.000119783 0.000108468 0.000128811 28 6 0.000215633 0.000030944 -0.000034654 29 1 -0.000106860 0.000148488 0.000063083 30 1 0.000005539 -0.000008648 0.000040924 31 6 -0.000010808 -0.000094052 -0.000054520 32 1 0.000040375 0.000061127 0.000046676 33 6 -0.000101045 -0.000026911 -0.000018441 34 6 -0.000023225 0.000094025 0.000191407 35 1 -0.000032681 -0.000118614 -0.000076239 36 1 -0.000034496 0.000020334 -0.000057685 37 1 0.000093185 -0.000055602 0.000034068 38 6 -0.000027703 0.000001227 -0.000121015 39 1 0.000050955 -0.000018503 0.000040171 40 1 0.000082908 0.000088616 0.000077489 41 6 0.000003738 0.000053692 0.000071425 42 1 -0.000001200 -0.000032913 0.000006843 43 1 0.000007749 -0.000018647 -0.000042900 44 6 -0.000060227 0.000083727 0.000067818 45 6 0.000076394 -0.000147479 -0.000134829 46 1 -0.000001003 -0.000016326 -0.000032736 47 6 0.000345002 0.000200752 0.000050719 48 1 -0.000211868 -0.000148636 0.000082479 49 1 -0.000023020 -0.000076135 -0.000147868 50 1 -0.000043165 0.000098465 0.000093992 51 6 0.000066683 0.000078724 -0.000094883 52 1 -0.000178748 -0.000094212 0.000152607 53 1 -0.000023818 -0.000041013 -0.000114276 54 17 -0.000020484 0.000035931 -0.000025344 55 7 0.001119981 -0.000208891 -0.000786651 56 1 -0.000046080 -0.000261360 -0.000237521 57 1 -0.000068106 0.000078920 -0.000062999 58 1 0.000022770 0.000334172 0.001669271 59 1 -0.001006912 0.000173683 -0.000523550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669271 RMS 0.000363135 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 = 0.16137 NET REACTION COORDINATE UP TO THIS POINT = 30.63390 # 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 -0.507758 -2.701982 -1.000107 2 6 0 -3.091314 0.471108 0.611883 3 6 0 -3.332257 -0.840387 0.767326 4 6 0 -2.604206 -1.611429 1.841946 5 6 0 -1.691714 -2.725643 1.283802 6 6 0 -0.767215 -2.191683 0.224951 7 1 0 -2.400720 0.938031 1.314684 8 1 0 -2.000276 -0.918137 2.437218 9 1 0 -3.319486 -2.076944 2.531204 10 1 0 -1.128241 -3.148896 2.127920 11 1 0 -2.299308 -3.543807 0.890546 12 1 0 -0.360739 -1.198630 0.435505 13 6 0 0.327040 -1.938003 -1.991270 14 1 0 1.156966 -2.540440 -2.381246 15 1 0 -0.285075 -1.672912 -2.861000 16 1 0 0.729837 -1.012139 -1.573363 17 6 0 -1.050477 -4.005886 -1.511641 18 1 0 -1.704704 -3.822851 -2.368988 19 1 0 -0.242339 -4.649111 -1.881326 20 1 0 -1.617392 -4.563293 -0.762922 21 6 0 -4.298423 -1.639383 -0.060852 22 1 0 -5.025288 -2.143565 0.583505 23 1 0 -4.859450 -1.025778 -0.766677 24 1 0 -3.788405 -2.422377 -0.633033 25 6 0 -3.644831 1.402720 -0.422187 26 1 0 -4.142454 0.849725 -1.223190 27 1 0 -4.412960 2.045114 0.027947 28 6 0 -2.548834 2.295198 -1.047697 29 1 0 -1.738384 1.655261 -1.409608 30 1 0 -2.974768 2.785609 -1.930854 31 6 0 -0.860354 3.318891 0.536271 32 1 0 -0.614674 4.168634 1.173906 33 6 0 -2.029759 3.367692 -0.121187 34 6 0 -2.935094 4.558735 0.038848 35 1 0 -3.915915 4.269474 0.433209 36 1 0 -2.510875 5.303220 0.715568 37 1 0 -3.115709 5.040324 -0.929059 38 6 0 0.183760 2.241512 0.526420 39 1 0 0.254730 1.814721 1.536842 40 1 0 -0.095433 1.418481 -0.137539 41 6 0 1.566080 2.787899 0.112299 42 1 0 1.545481 3.034776 -0.952604 43 1 0 1.739232 3.730264 0.647374 44 6 0 2.715300 1.860029 0.413521 45 6 0 3.332756 1.196754 -0.583819 46 1 0 2.967158 1.327337 -1.599409 47 6 0 3.135445 1.807664 1.855090 48 1 0 3.674946 2.723181 2.118693 49 1 0 2.263071 1.767342 2.511977 50 1 0 3.779492 0.962864 2.100590 51 6 0 4.555686 0.384495 -0.445668 52 1 0 5.297800 0.614099 -1.208348 53 1 0 5.017343 0.417765 0.537072 54 17 0 4.268743 -1.437578 -0.759712 55 7 0 2.085420 -3.128183 0.817925 56 1 0 2.354699 -4.085046 0.591673 57 1 0 2.758417 -2.469570 0.371305 58 1 0 2.110301 -3.005213 1.830512 59 1 0 1.105427 -2.933964 0.457955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2287667 0.1679901 0.1110419 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.8203419066 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000001 0.000098 0.000142 Rot= 1.000000 0.000029 -0.000009 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97807931 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11697711D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250526 -0.000068546 0.000105022 2 6 -0.000102833 -0.000277309 -0.000033132 3 6 0.000004257 0.000388389 0.000074980 4 6 -0.000023645 -0.000035728 -0.000032484 5 6 -0.000069928 -0.000105260 -0.000108236 6 6 0.000130320 0.000266432 -0.000083308 7 1 -0.000060349 -0.000043031 -0.000047102 8 1 0.000008441 -0.000009470 -0.000011972 9 1 -0.000002528 -0.000008881 0.000020316 10 1 0.000052079 0.000009286 -0.000014716 11 1 -0.000007154 0.000000840 0.000062275 12 1 -0.000057598 -0.000343055 -0.000087002 13 6 0.000338977 0.000254048 -0.000501198 14 1 -0.000431331 0.000388889 0.000212777 15 1 0.000301909 -0.000054989 0.000321063 16 1 -0.000077341 -0.000376523 -0.000237857 17 6 0.000216277 -0.001243767 0.002185065 18 1 -0.000569558 -0.000027041 -0.000654470 19 1 -0.000745881 0.000412236 0.000301579 20 1 0.000871373 0.000509840 -0.001557638 21 6 -0.000029314 0.001208787 -0.000871746 22 1 -0.000518315 -0.000471095 0.000594885 23 1 0.000489108 -0.000481276 0.000342859 24 1 0.000030937 -0.000202981 -0.000176958 25 6 -0.000249931 0.000012279 -0.000045738 26 1 0.000157018 0.000109310 0.000234788 27 1 0.000161316 -0.000114478 -0.000100830 28 6 -0.000049935 0.000002628 -0.000017007 29 1 -0.000022487 0.000018593 0.000045789 30 1 0.000064916 -0.000006303 0.000023955 31 6 0.000047574 -0.000017349 -0.000036042 32 1 -0.000003074 0.000027645 0.000012171 33 6 0.000091215 -0.000060985 -0.000000302 34 6 -0.000295375 0.000270362 0.000208631 35 1 0.000299509 0.000090603 -0.000326032 36 1 -0.000185641 -0.000140529 -0.000073747 37 1 0.000051105 -0.000080508 0.000328572 38 6 0.000083487 -0.000003197 0.000002346 39 1 -0.000019917 0.000032665 -0.000031816 40 1 0.000012409 -0.000028452 0.000017868 41 6 0.000043233 0.000080799 0.000034729 42 1 0.000006234 -0.000022191 0.000000067 43 1 0.000005574 -0.000015237 -0.000045912 44 6 0.000014465 0.000075624 0.000144730 45 6 -0.000073300 -0.000047528 -0.000019293 46 1 0.000036073 0.000014522 -0.000067485 47 6 -0.000093684 0.000001203 -0.000410607 48 1 0.000152712 0.000545408 0.000126405 49 1 -0.000414410 -0.000086780 0.000173540 50 1 0.000285351 -0.000383556 0.000031784 51 6 -0.000077536 -0.000101552 -0.000017172 52 1 0.000119901 0.000055018 -0.000074679 53 1 0.000022270 0.000015906 0.000017099 54 17 -0.000062073 -0.000072298 -0.000046591 55 7 -0.000837327 0.000574646 0.000719268 56 1 0.000038559 0.000281855 0.000170819 57 1 -0.000163583 -0.000306296 0.000144898 58 1 -0.000057113 -0.000294092 -0.001409405 59 1 0.000914037 -0.000117529 0.000482196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185065 RMS 0.000366430 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 = 0.16144 NET REACTION COORDINATE UP TO THIS POINT = 30.79534 # 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 -0.506765 -2.703580 -1.000284 2 6 0 -3.092629 0.471396 0.611931 3 6 0 -3.333727 -0.839800 0.766499 4 6 0 -2.605933 -1.612224 1.840499 5 6 0 -1.692260 -2.725538 1.281990 6 6 0 -0.767841 -2.190637 0.223269 7 1 0 -2.402893 0.938010 1.315722 8 1 0 -2.002793 -0.919170 2.436874 9 1 0 -3.321479 -2.078804 2.528952 10 1 0 -1.127727 -3.147638 2.126205 11 1 0 -2.299263 -3.544611 0.889769 12 1 0 -0.362391 -1.198038 0.433105 13 6 0 0.326795 -1.940569 -1.994444 14 1 0 1.155699 -2.542608 -2.383592 15 1 0 -0.285287 -1.677139 -2.863606 16 1 0 0.729650 -1.014121 -1.579153 17 6 0 -1.048609 -4.010398 -1.506646 18 1 0 -1.706304 -3.832037 -2.365236 19 1 0 -0.242321 -4.651474 -1.877877 20 1 0 -1.609991 -4.571275 -0.763066 21 6 0 -4.298990 -1.638132 -0.063565 22 1 0 -5.028012 -2.143524 0.580932 23 1 0 -4.856448 -1.026596 -0.771501 24 1 0 -3.788274 -2.422524 -0.634030 25 6 0 -3.644801 1.403443 -0.422323 26 1 0 -4.140499 0.850457 -1.223342 27 1 0 -4.413121 2.045813 0.026327 28 6 0 -2.547787 2.295764 -1.046218 29 1 0 -1.736977 1.655884 -1.406015 30 1 0 -2.971084 2.786855 -1.930003 31 6 0 -0.858985 3.319682 0.536561 32 1 0 -0.613061 4.169360 1.174349 33 6 0 -2.029260 3.367883 -0.119388 34 6 0 -2.936018 4.557667 0.043413 35 1 0 -3.915152 4.266614 0.438216 36 1 0 -2.512035 5.301733 0.720103 37 1 0 -3.119641 5.039961 -0.923119 38 6 0 0.185407 2.242741 0.526667 39 1 0 0.256798 1.818337 1.537815 40 1 0 -0.093983 1.418291 -0.135174 41 6 0 1.567487 2.788302 0.110571 42 1 0 1.546524 3.032176 -0.955077 43 1 0 1.740987 3.732242 0.642723 44 6 0 2.716922 1.860907 0.413318 45 6 0 3.334025 1.196919 -0.584001 46 1 0 2.968460 1.328162 -1.599806 47 6 0 3.133243 1.808160 1.855701 48 1 0 3.638028 2.739135 2.131905 49 1 0 2.259407 1.730631 2.507051 50 1 0 3.804353 0.983820 2.096380 51 6 0 4.556951 0.384043 -0.448175 52 1 0 5.297406 0.613430 -1.213268 53 1 0 5.021670 0.417963 0.533274 54 17 0 4.268793 -1.438170 -0.760471 55 7 0 2.083034 -3.123812 0.821629 56 1 0 2.354013 -4.079968 0.595768 57 1 0 2.757114 -2.466243 0.376764 58 1 0 2.105795 -3.003143 1.832011 59 1 0 1.106134 -2.929567 0.460972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2287058 0.1679813 0.1110183 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.7078348918 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000047 -0.000061 0.000033 Rot= 1.000000 0.000001 0.000008 -0.000018 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97810868 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11315890D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129956 -0.000183705 0.000099832 2 6 0.000014204 0.000135243 0.000070608 3 6 -0.000065087 -0.000153854 -0.000067018 4 6 -0.000063585 0.000026522 0.000039878 5 6 0.000011858 0.000063171 0.000072993 6 6 -0.000147193 -0.000396583 -0.000242007 7 1 -0.000008888 -0.000033879 -0.000025287 8 1 0.000005432 -0.000020049 -0.000003118 9 1 0.000049477 0.000018389 -0.000034102 10 1 -0.000055760 0.000019520 -0.000037267 11 1 0.000072551 0.000027547 -0.000046176 12 1 0.000075579 0.000240933 -0.000009976 13 6 -0.000157461 -0.000030294 0.000268871 14 1 0.000184970 -0.000082718 -0.000049828 15 1 -0.000118889 0.000013687 -0.000059407 16 1 -0.000014905 -0.000128951 -0.000009875 17 6 0.000191373 0.000752789 -0.001326547 18 1 0.000293668 0.000022207 0.000446444 19 1 0.000512599 -0.000185820 -0.000258832 20 1 -0.000725779 -0.000390583 0.001070965 21 6 -0.000018557 -0.000374841 0.000371256 22 1 0.000245172 0.000266728 -0.000231299 23 1 -0.000182040 0.000202812 -0.000158011 24 1 0.000008119 -0.000042887 0.000011514 25 6 0.000136493 0.000144379 0.000092891 26 1 -0.000141646 -0.000107810 -0.000203575 27 1 -0.000066319 0.000009968 0.000046425 28 6 -0.000055601 0.000056692 0.000155055 29 1 0.000162363 -0.000169778 -0.000117299 30 1 -0.000090276 -0.000033414 -0.000095211 31 6 0.000016455 0.000111478 0.000006767 32 1 -0.000035784 -0.000007442 -0.000024070 33 6 0.000077205 0.000067357 0.000145636 34 6 0.000084770 0.000087718 -0.000000443 35 1 -0.000173331 -0.000075243 -0.000034048 36 1 -0.000082183 0.000027432 0.000082143 37 1 0.000111106 0.000036802 0.000059789 38 6 0.000109063 0.000102358 0.000011631 39 1 0.000019869 -0.000035290 0.000061792 40 1 -0.000047877 -0.000081802 -0.000073160 41 6 0.000030574 0.000033415 -0.000004141 42 1 -0.000017418 -0.000022872 0.000038795 43 1 -0.000014931 -0.000047202 -0.000025920 44 6 0.000043127 0.000008508 0.000008194 45 6 0.000001823 0.000060190 -0.000097158 46 1 0.000022244 0.000005749 0.000118180 47 6 -0.000216963 -0.000092163 -0.000623376 48 1 0.000323147 0.000690809 0.000117614 49 1 -0.000567152 -0.000069661 0.000353901 50 1 0.000433546 -0.000513179 0.000025732 51 6 0.000210011 0.000024855 -0.000111154 52 1 -0.000124172 -0.000049190 0.000158973 53 1 -0.000055360 -0.000023915 -0.000069430 54 17 -0.000107372 -0.000008506 0.000025094 55 7 0.000407162 -0.000130437 -0.000430286 56 1 -0.000093580 -0.000024135 -0.000042134 57 1 0.000096418 0.000120229 -0.000036283 58 1 0.000039329 0.000152117 0.000736707 59 1 -0.000411647 -0.000013402 -0.000151241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326547 RMS 0.000234298 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 = 0.16456 NET REACTION COORDINATE UP TO THIS POINT = 30.95990 # 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 -0.507227 -2.705532 -1.000193 2 6 0 -3.092683 0.471593 0.612084 3 6 0 -3.333549 -0.840117 0.766044 4 6 0 -2.606199 -1.611915 1.840557 5 6 0 -1.692434 -2.725209 1.282536 6 6 0 -0.768354 -2.192048 0.223014 7 1 0 -2.402694 0.937547 1.315628 8 1 0 -2.003242 -0.918964 2.437163 9 1 0 -3.321693 -2.078805 2.528644 10 1 0 -1.128519 -3.147279 2.126835 11 1 0 -2.298639 -3.544362 0.889684 12 1 0 -0.363483 -1.197070 0.430775 13 6 0 0.326274 -1.942293 -1.993153 14 1 0 1.155631 -2.544413 -2.383864 15 1 0 -0.286913 -1.677454 -2.861592 16 1 0 0.730724 -1.018141 -1.576348 17 6 0 -1.047385 -4.011567 -1.508997 18 1 0 -1.704593 -3.832212 -2.364980 19 1 0 -0.238100 -4.652630 -1.879032 20 1 0 -1.613233 -4.569059 -0.758963 21 6 0 -4.298880 -1.638164 -0.064012 22 1 0 -5.028330 -2.140495 0.579579 23 1 0 -4.855996 -1.024962 -0.772455 24 1 0 -3.789199 -2.423167 -0.634415 25 6 0 -3.644984 1.404158 -0.421684 26 1 0 -4.143264 0.852209 -1.223249 27 1 0 -4.412664 2.046443 0.028687 28 6 0 -2.547923 2.296259 -1.045914 29 1 0 -1.737913 1.654778 -1.408178 30 1 0 -2.972828 2.787418 -1.929229 31 6 0 -0.858575 3.320546 0.537390 32 1 0 -0.613722 4.169868 1.175863 33 6 0 -2.029006 3.367995 -0.118115 34 6 0 -2.935662 4.557941 0.043717 35 1 0 -3.928341 4.263874 0.401194 36 1 0 -2.530075 5.285072 0.749371 37 1 0 -3.086225 5.062539 -0.917060 38 6 0 0.185905 2.243435 0.526916 39 1 0 0.258116 1.819664 1.538451 40 1 0 -0.095525 1.418539 -0.134379 41 6 0 1.567747 2.788021 0.109047 42 1 0 1.545806 3.029078 -0.957174 43 1 0 1.741241 3.733267 0.638547 44 6 0 2.717813 1.861566 0.412637 45 6 0 3.335415 1.197901 -0.584451 46 1 0 2.969934 1.329824 -1.599896 47 6 0 3.131792 1.807889 1.855157 48 1 0 3.607538 2.752855 2.141984 49 1 0 2.256847 1.697660 2.503340 50 1 0 3.827196 1.000523 2.089874 51 6 0 4.557803 0.384113 -0.448981 52 1 0 5.297979 0.611748 -1.214454 53 1 0 5.023114 0.417789 0.532222 54 17 0 4.267824 -1.438279 -0.760435 55 7 0 2.083993 -3.122775 0.822937 56 1 0 2.352774 -4.079540 0.596777 57 1 0 2.758057 -2.464745 0.376911 58 1 0 2.107389 -3.000810 1.835185 59 1 0 1.104768 -2.929450 0.461638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2286543 0.1679838 0.1110076 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.6039281574 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000053 0.000036 0.000013 Rot= 1.000000 -0.000006 0.000018 -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) = -1298.97811536 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 0.10550913D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236997 -0.000008623 -0.000159738 2 6 -0.000157721 -0.000437732 -0.000176958 3 6 0.000029486 0.000401528 -0.000036595 4 6 0.000005909 -0.000090444 -0.000081792 5 6 -0.000020958 -0.000060948 -0.000086596 6 6 0.000236786 0.000684339 0.000088743 7 1 0.000059283 0.000077916 0.000097094 8 1 0.000004270 0.000011481 -0.000009658 9 1 -0.000023240 0.000015806 0.000026716 10 1 0.000075848 -0.000029627 0.000047273 11 1 -0.000125966 -0.000065367 0.000062490 12 1 -0.000223627 -0.000718040 -0.000129933 13 6 0.000256367 -0.000409608 -0.000437735 14 1 -0.000348841 0.000155118 0.000114450 15 1 0.000146047 0.000048850 0.000087708 16 1 0.000082385 0.000423752 0.000056007 17 6 -0.000259190 -0.001254758 0.002407258 18 1 -0.000395559 0.000083676 -0.000711598 19 1 -0.000701018 0.000237491 0.000275152 20 1 0.001173449 0.000564771 -0.001628530 21 6 0.000119050 0.000673837 -0.000627382 22 1 -0.000405510 -0.000330941 0.000372628 23 1 0.000228076 -0.000245067 0.000219850 24 1 0.000013658 -0.000066444 0.000023059 25 6 -0.000237527 -0.000094698 -0.000152208 26 1 0.000260740 0.000158952 0.000303307 27 1 0.000048993 0.000000221 -0.000024607 28 6 0.000211724 -0.000226372 -0.000177554 29 1 -0.000269326 0.000385986 0.000215020 30 1 0.000051211 0.000030221 0.000049114 31 6 0.000040845 -0.000168382 0.000083985 32 1 0.000020642 0.000009880 0.000041066 33 6 -0.000112182 -0.000120896 -0.000053394 34 6 -0.000042768 0.000129747 0.000086948 35 1 0.000049109 -0.000090370 -0.000093433 36 1 0.000030906 0.000082425 0.000045274 37 1 -0.000018400 0.000009006 -0.000071073 38 6 -0.000092714 -0.000097672 -0.000032952 39 1 -0.000023312 0.000021502 -0.000060249 40 1 0.000115666 0.000154616 0.000132971 41 6 -0.000031065 -0.000048747 -0.000113920 42 1 0.000010508 0.000022151 0.000006314 43 1 0.000010226 0.000008077 0.000023630 44 6 -0.000051067 0.000092065 0.000062642 45 6 0.000180834 -0.000011123 -0.000051029 46 1 -0.000010503 -0.000015022 -0.000081366 47 6 -0.000118983 0.000078338 0.000378315 48 1 -0.000133609 -0.000384531 -0.000116588 49 1 0.000385577 0.000065093 -0.000183739 50 1 -0.000160115 0.000234473 -0.000002486 51 6 0.000109010 -0.000066227 -0.000014122 52 1 -0.000022387 0.000040561 0.000025312 53 1 -0.000055648 -0.000035882 -0.000132517 54 17 -0.000095915 0.000057933 0.000026955 55 7 -0.000689130 0.000498870 0.000435947 56 1 0.000162801 0.000072651 0.000119765 57 1 -0.000227809 -0.000307081 0.000154717 58 1 -0.000023511 -0.000160654 -0.001008937 59 1 0.000721195 0.000013924 0.000386979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407258 RMS 0.000348378 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 = 0.17598 NET REACTION COORDINATE UP TO THIS POINT = 31.13588 # 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 -0.506179 -2.706939 -0.999904 2 6 0 -3.091645 0.471190 0.610271 3 6 0 -3.333680 -0.839609 0.764627 4 6 0 -2.606586 -1.612138 1.839022 5 6 0 -1.693075 -2.725979 1.281519 6 6 0 -0.768668 -2.191743 0.222451 7 1 0 -2.401854 0.937188 1.314707 8 1 0 -2.003204 -0.919252 2.435324 9 1 0 -3.322464 -2.077907 2.527446 10 1 0 -1.128608 -3.147299 2.126219 11 1 0 -2.300071 -3.545498 0.889964 12 1 0 -0.363985 -1.199277 0.431231 13 6 0 0.326455 -1.945026 -1.995589 14 1 0 1.153679 -2.548083 -2.387117 15 1 0 -0.288211 -1.680420 -2.863243 16 1 0 0.730752 -1.017504 -1.581018 17 6 0 -1.047049 -4.015410 -1.503100 18 1 0 -1.707104 -3.838600 -2.360197 19 1 0 -0.240854 -4.655802 -1.875828 20 1 0 -1.605070 -4.576456 -0.756810 21 6 0 -4.299364 -1.637311 -0.065003 22 1 0 -5.029009 -2.140955 0.579283 23 1 0 -4.856749 -1.025061 -0.773231 24 1 0 -3.789091 -2.422419 -0.634500 25 6 0 -3.643640 1.404573 -0.422973 26 1 0 -4.139566 0.852916 -1.224761 27 1 0 -4.411846 2.046143 0.027404 28 6 0 -2.547576 2.298633 -1.045877 29 1 0 -1.736513 1.661343 -1.407866 30 1 0 -2.972682 2.791633 -1.928034 31 6 0 -0.860110 3.317863 0.541638 32 1 0 -0.616472 4.164495 1.183977 33 6 0 -2.029849 3.368048 -0.115458 34 6 0 -2.934779 4.559707 0.044083 35 1 0 -3.940892 4.262373 0.361744 36 1 0 -2.547614 5.270270 0.778308 37 1 0 -3.050664 5.085383 -0.912013 38 6 0 0.185470 2.241900 0.528000 39 1 0 0.259190 1.816603 1.538707 40 1 0 -0.094860 1.418045 -0.133979 41 6 0 1.566966 2.787393 0.109481 42 1 0 1.544389 3.029584 -0.956399 43 1 0 1.740654 3.732104 0.639837 44 6 0 2.717874 1.861312 0.412021 45 6 0 3.336629 1.198961 -0.585632 46 1 0 2.971042 1.331032 -1.601191 47 6 0 3.133387 1.807901 1.854220 48 1 0 3.606327 2.753300 2.139588 49 1 0 2.261722 1.694624 2.504200 50 1 0 3.832317 1.004106 2.087352 51 6 0 4.558791 0.384545 -0.451060 52 1 0 5.297968 0.611526 -1.217595 53 1 0 5.025335 0.418168 0.529296 54 17 0 4.267043 -1.437576 -0.760570 55 7 0 2.081984 -3.118705 0.824358 56 1 0 2.352743 -4.074771 0.597293 57 1 0 2.756307 -2.460810 0.380498 58 1 0 2.105835 -2.999753 1.835224 59 1 0 1.104544 -2.924989 0.464463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2286238 0.1680098 0.1110031 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.6414287897 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000074 -0.000011 -0.000022 Rot= 1.000000 -0.000000 0.000012 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97812107 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98688098D+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 -0.000153069 -0.000206649 0.000236755 2 6 0.000164023 0.000487510 0.000096706 3 6 -0.000019222 -0.000290819 0.000069232 4 6 -0.000006711 0.000048326 0.000044488 5 6 -0.000034524 0.000021014 0.000067516 6 6 -0.000176700 -0.000816724 -0.000311963 7 1 -0.000079142 -0.000074942 -0.000136358 8 1 -0.000004566 0.000005158 -0.000000605 9 1 -0.000013764 -0.000029946 0.000018446 10 1 -0.000064240 0.000016184 -0.000060893 11 1 0.000104120 0.000086330 -0.000027519 12 1 0.000174671 0.000639661 0.000014997 13 6 -0.000155260 0.000648558 0.000234597 14 1 0.000119727 0.000041494 0.000033021 15 1 0.000103545 -0.000096110 0.000148174 16 1 -0.000217158 -0.000819613 -0.000285893 17 6 0.000226780 0.000718145 -0.001296335 18 1 0.000234055 -0.000062456 0.000466455 19 1 0.000513930 -0.000130003 -0.000251642 20 1 -0.000716718 -0.000291262 0.000911989 21 6 -0.000170867 0.000026800 -0.000007569 22 1 0.000061667 0.000066399 -0.000019431 23 1 0.000069624 -0.000028956 -0.000005033 24 1 -0.000004334 -0.000118915 -0.000105161 25 6 0.000121166 0.000081336 0.000162438 26 1 -0.000166667 -0.000128265 -0.000187936 27 1 -0.000025101 -0.000060145 -0.000012958 28 6 -0.000313107 0.000455573 0.000158334 29 1 0.000379655 -0.000448926 -0.000269306 30 1 -0.000004568 -0.000015429 0.000007969 31 6 -0.000217047 -0.000003423 0.000013197 32 1 0.000044499 0.000105947 0.000049417 33 6 0.000264790 0.000044279 0.000195725 34 6 -0.000255534 0.000596966 -0.000061504 35 1 0.000642127 0.000301953 -0.000153475 36 1 -0.000328552 -0.000414170 -0.000558027 37 1 -0.000033920 -0.000416660 0.000801557 38 6 0.000084918 0.000007183 0.000171404 39 1 -0.000005667 -0.000002748 -0.000013928 40 1 -0.000093899 -0.000155027 -0.000114238 41 6 0.000007647 -0.000012834 0.000026793 42 1 0.000006520 -0.000003298 -0.000043018 43 1 -0.000009186 0.000039830 0.000012758 44 6 0.000080831 -0.000036874 -0.000113176 45 6 -0.000126653 0.000092778 0.000039044 46 1 -0.000001955 -0.000000178 0.000025431 47 6 0.000055300 -0.000093501 -0.000336137 48 1 0.000175487 0.000340373 0.000122515 49 1 -0.000344376 -0.000014667 0.000171803 50 1 0.000101213 -0.000192044 0.000053102 51 6 0.000015043 0.000007931 -0.000075701 52 1 0.000018985 0.000027106 0.000001224 53 1 0.000008492 0.000018356 0.000013629 54 17 -0.000097529 0.000006715 -0.000000328 55 7 0.000453870 -0.000337361 0.000000412 56 1 -0.000078064 0.000079554 -0.000053823 57 1 0.000048918 0.000125918 -0.000168178 58 1 -0.000034863 0.000139643 0.000491993 59 1 -0.000328642 0.000024925 -0.000190985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296335 RMS 0.000264252 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 = 0.16656 NET REACTION COORDINATE UP TO THIS POINT = 31.30244 # 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 -0.505458 -2.713199 -1.000716 2 6 0 -3.092414 0.473101 0.610297 3 6 0 -3.333826 -0.838626 0.762780 4 6 0 -2.607378 -1.611815 1.837180 5 6 0 -1.695134 -2.726655 1.279678 6 6 0 -0.769662 -2.195380 0.219877 7 1 0 -2.403015 0.938242 1.315033 8 1 0 -2.003468 -0.919430 2.433524 9 1 0 -3.323609 -2.077248 2.525613 10 1 0 -1.131903 -3.149326 2.124335 11 1 0 -2.303081 -3.545023 0.887518 12 1 0 -0.367534 -1.199147 0.424696 13 6 0 0.325870 -1.950725 -1.996382 14 1 0 1.155279 -2.552123 -2.385753 15 1 0 -0.287971 -1.689069 -2.864636 16 1 0 0.728911 -1.024287 -1.583114 17 6 0 -1.042069 -4.023183 -1.503316 18 1 0 -1.700280 -3.849814 -2.361190 19 1 0 -0.231732 -4.662450 -1.871622 20 1 0 -1.603336 -4.581949 -0.754849 21 6 0 -4.298478 -1.635793 -0.069373 22 1 0 -5.029588 -2.139538 0.572997 23 1 0 -4.853596 -1.022623 -0.778255 24 1 0 -3.788087 -2.420724 -0.639227 25 6 0 -3.643772 1.407175 -0.422554 26 1 0 -4.140033 0.856106 -1.225225 27 1 0 -4.412303 2.048145 0.027860 28 6 0 -2.546909 2.301536 -1.044335 29 1 0 -1.736760 1.662034 -1.408808 30 1 0 -2.972083 2.796012 -1.925586 31 6 0 -0.859420 3.317578 0.545920 32 1 0 -0.614429 4.164121 1.188556 33 6 0 -2.027969 3.369825 -0.112616 34 6 0 -2.931943 4.562545 0.046530 35 1 0 -3.934086 4.267269 0.374409 36 1 0 -2.540933 5.278024 0.771490 37 1 0 -3.056446 5.080947 -0.910414 38 6 0 0.185479 2.240723 0.530698 39 1 0 0.260981 1.814978 1.541027 40 1 0 -0.096601 1.417127 -0.131593 41 6 0 1.565767 2.787278 0.109624 42 1 0 1.541133 3.028786 -0.956447 43 1 0 1.739192 3.732556 0.639233 44 6 0 2.717858 1.862494 0.410683 45 6 0 3.335175 1.200266 -0.587831 46 1 0 2.967702 1.331904 -1.602728 47 6 0 3.134221 1.808981 1.852739 48 1 0 3.612624 2.752195 2.137548 49 1 0 2.261431 1.701539 2.502703 50 1 0 3.828246 1.001191 2.087174 51 6 0 4.557707 0.386159 -0.455029 52 1 0 5.295112 0.612096 -1.223615 53 1 0 5.026543 0.421282 0.524354 54 17 0 4.264548 -1.436207 -0.761073 55 7 0 2.083573 -3.116966 0.832820 56 1 0 2.354651 -4.074534 0.613008 57 1 0 2.758151 -2.461454 0.384616 58 1 0 2.103370 -2.989292 1.843625 59 1 0 1.106597 -2.925719 0.467655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2283776 0.1680704 0.1109744 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.3659558145 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000084 -0.000035 0.000034 Rot= 1.000000 0.000031 0.000013 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97814462 A.U. after 10 cycles NFock= 10 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 0.10103107D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013229 0.000024383 -0.000011162 2 6 -0.000057655 -0.000318406 -0.000098744 3 6 -0.000008386 0.000151521 -0.000119348 4 6 -0.000010047 0.000004224 -0.000063241 5 6 0.000043884 -0.000065734 -0.000057438 6 6 -0.000016538 0.000440453 0.000231564 7 1 0.000045773 0.000039955 0.000080437 8 1 0.000001150 -0.000001430 0.000001664 9 1 0.000010557 0.000010017 -0.000020372 10 1 -0.000003096 -0.000005712 0.000006373 11 1 -0.000005897 -0.000017515 0.000009965 12 1 -0.000163850 -0.000446370 -0.000101187 13 6 0.000112016 -0.000389936 -0.000050178 14 1 0.000070108 -0.000091500 -0.000077859 15 1 -0.000117726 0.000059830 -0.000186564 16 1 0.000048419 0.000324835 0.000164642 17 6 0.000108461 -0.000244894 0.000330563 18 1 -0.000024017 0.000043201 -0.000134987 19 1 -0.000143189 0.000027015 -0.000013140 20 1 0.000124813 0.000046133 -0.000106692 21 6 0.000083147 0.000086938 0.000086658 22 1 0.000013613 0.000058175 0.000017940 23 1 -0.000066173 0.000055297 -0.000050542 24 1 0.000055271 -0.000062658 0.000010083 25 6 0.000026004 0.000013378 -0.000047809 26 1 0.000047124 0.000029981 0.000023119 27 1 -0.000036396 0.000044935 0.000026813 28 6 0.000146099 -0.000111721 -0.000052031 29 1 -0.000165233 0.000215202 0.000125981 30 1 0.000011405 -0.000006355 -0.000002365 31 6 0.000116978 0.000081175 0.000131591 32 1 -0.000048552 -0.000122030 -0.000094273 33 6 -0.000055581 0.000016509 0.000009750 34 6 0.000008628 -0.000343522 -0.000043799 35 1 -0.000108271 0.000002561 0.000044115 36 1 0.000219956 0.000142624 0.000217814 37 1 -0.000089637 0.000082936 -0.000215162 38 6 -0.000082801 0.000006689 -0.000019826 39 1 -0.000015734 -0.000001358 -0.000004148 40 1 0.000015628 0.000060930 0.000071513 41 6 0.000015253 0.000025048 -0.000011405 42 1 0.000001555 0.000008726 0.000020333 43 1 0.000003053 -0.000007843 -0.000011939 44 6 0.000050528 -0.000057909 -0.000036068 45 6 -0.000044852 0.000088523 0.000057464 46 1 0.000001118 0.000003304 0.000005255 47 6 -0.000035189 -0.000014281 -0.000169028 48 1 0.000083562 0.000162530 0.000000051 49 1 -0.000139518 -0.000004895 0.000100296 50 1 0.000114386 -0.000151142 -0.000006251 51 6 0.000019270 0.000040481 0.000051192 52 1 0.000007004 0.000001001 0.000013689 53 1 -0.000037485 0.000014017 -0.000058765 54 17 -0.000073434 -0.000078871 -0.000021797 55 7 -0.000177351 0.000333174 -0.000021105 56 1 0.000005533 0.000008832 0.000090383 57 1 -0.000088399 -0.000084427 0.000161390 58 1 0.000056851 -0.000034199 -0.000326168 59 1 0.000134633 -0.000091825 0.000142756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446370 RMS 0.000116091 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 = 0.16301 NET REACTION COORDINATE UP TO THIS POINT = 31.46544 # 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 -0.504836 -2.714886 -1.000493 2 6 0 -3.091407 0.472333 0.608721 3 6 0 -3.333586 -0.838286 0.761007 4 6 0 -2.608247 -1.612357 1.835494 5 6 0 -1.696840 -2.727941 1.278199 6 6 0 -0.771917 -2.195349 0.218980 7 1 0 -2.402662 0.937219 1.315018 8 1 0 -2.003831 -0.920793 2.432299 9 1 0 -3.325485 -2.076882 2.523238 10 1 0 -1.133877 -3.151115 2.122872 11 1 0 -2.305301 -3.546031 0.885983 12 1 0 -0.370363 -1.201653 0.423712 13 6 0 0.328252 -1.955318 -1.997757 14 1 0 1.161359 -2.556585 -2.381341 15 1 0 -0.284409 -1.700890 -2.870945 16 1 0 0.724727 -1.022145 -1.587020 17 6 0 -1.039787 -4.026915 -1.500000 18 1 0 -1.695706 -3.856055 -2.361518 19 1 0 -0.229910 -4.667094 -1.865643 20 1 0 -1.600840 -4.584983 -0.752638 21 6 0 -4.298149 -1.634309 -0.070546 22 1 0 -5.028687 -2.137833 0.572167 23 1 0 -4.854319 -1.021175 -0.779374 24 1 0 -3.786637 -2.418942 -0.640156 25 6 0 -3.642796 1.408123 -0.422905 26 1 0 -4.138840 0.858371 -1.226152 27 1 0 -4.410908 2.049691 0.028333 28 6 0 -2.545560 2.302180 -1.043574 29 1 0 -1.734564 1.665138 -1.404915 30 1 0 -2.968961 2.796397 -1.925693 31 6 0 -0.858959 3.318448 0.546126 32 1 0 -0.615006 4.164727 1.187920 33 6 0 -2.027793 3.370358 -0.112153 34 6 0 -2.932126 4.561807 0.050917 35 1 0 -3.921496 4.270586 0.420537 36 1 0 -2.516969 5.293044 0.748552 37 1 0 -3.092421 5.060922 -0.911678 38 6 0 0.185549 2.241839 0.532445 39 1 0 0.261098 1.818093 1.543547 40 1 0 -0.096506 1.416977 -0.127554 41 6 0 1.565818 2.787622 0.109803 42 1 0 1.540112 3.028690 -0.956295 43 1 0 1.740086 3.733167 0.638714 44 6 0 2.717556 1.862372 0.410300 45 6 0 3.334646 1.200435 -0.588696 46 1 0 2.967180 1.332409 -1.603738 47 6 0 3.134206 1.808074 1.852217 48 1 0 3.622659 2.747452 2.134484 49 1 0 2.259996 1.711160 2.502597 50 1 0 3.820032 0.992952 2.087735 51 6 0 4.557097 0.386444 -0.455855 52 1 0 5.294243 0.611953 -1.224881 53 1 0 5.026151 0.422499 0.523276 54 17 0 4.264395 -1.436575 -0.761316 55 7 0 2.080633 -3.109726 0.833183 56 1 0 2.352729 -4.068478 0.618853 57 1 0 2.754635 -2.455724 0.383672 58 1 0 2.103053 -2.978823 1.842279 59 1 0 1.103439 -2.922666 0.470409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2283675 0.1681267 0.1109789 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.5436884603 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000025 0.000016 0.000116 Rot= 1.000000 0.000017 -0.000015 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97813345 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11030529D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023884 -0.000234539 -0.000008352 2 6 0.000176534 0.001042881 0.000182127 3 6 0.000032617 -0.000462951 0.000188907 4 6 -0.000012520 -0.000014788 0.000026320 5 6 -0.000171920 0.000055112 0.000032331 6 6 -0.000115215 -0.001221458 -0.000502762 7 1 -0.000067186 -0.000072586 -0.000184460 8 1 -0.000012392 0.000006758 -0.000004176 9 1 -0.000036490 -0.000034453 0.000069459 10 1 0.000003093 0.000026546 -0.000037496 11 1 0.000057508 0.000061964 -0.000004739 12 1 0.000314159 0.001129703 0.000179938 13 6 -0.000161612 0.000861900 -0.000025798 14 1 -0.000186289 0.000290401 0.000207002 15 1 0.000449321 -0.000153494 0.000610317 16 1 -0.000264149 -0.001091170 -0.000519512 17 6 -0.000071750 0.000386842 -0.000921896 18 1 0.000213370 -0.000068546 0.000522168 19 1 0.000393476 -0.000115245 -0.000131698 20 1 -0.000432245 -0.000164736 0.000473128 21 6 -0.000139925 -0.000057245 -0.000474525 22 1 -0.000104280 -0.000107374 0.000072677 23 1 0.000170182 -0.000117944 0.000117976 24 1 -0.000168080 -0.000034514 -0.000015144 25 6 -0.000010391 0.000053673 0.000157019 26 1 -0.000118243 -0.000096426 -0.000093670 27 1 0.000115032 -0.000176789 -0.000080090 28 6 -0.000480420 0.000505600 0.000260737 29 1 0.000550748 -0.000647559 -0.000366332 30 1 -0.000039402 -0.000029036 -0.000044872 31 6 -0.000229743 -0.000153293 -0.000242729 32 1 0.000182970 0.000349578 0.000251388 33 6 0.000076485 0.000107814 0.000097293 34 6 0.000156815 0.000637812 0.000494247 35 1 0.000175648 0.000002060 -0.000112513 36 1 -0.000465587 -0.000365698 -0.000416188 37 1 0.000104969 -0.000125915 0.000235026 38 6 0.000158752 0.000080074 0.000083639 39 1 0.000025189 -0.000009162 0.000041105 40 1 -0.000057494 -0.000133772 -0.000142550 41 6 -0.000052303 0.000023116 0.000033429 42 1 0.000015662 -0.000001854 -0.000011056 43 1 0.000005516 -0.000023382 0.000004353 44 6 0.000063057 -0.000078984 -0.000208498 45 6 -0.000167835 0.000117998 0.000027179 46 1 0.000027349 -0.000002550 0.000131662 47 6 -0.000000815 -0.000037405 0.000044952 48 1 -0.000038434 -0.000124954 -0.000032715 49 1 0.000158197 0.000004494 -0.000013174 50 1 -0.000051759 0.000131424 -0.000007771 51 6 0.000065621 0.000000917 -0.000097828 52 1 -0.000009588 0.000007283 0.000049119 53 1 -0.000001530 -0.000048964 0.000015909 54 17 -0.000049647 0.000056781 0.000030128 55 7 0.000458707 -0.000759335 0.000127321 56 1 0.000005901 0.000225001 -0.000147597 57 1 0.000133178 0.000188983 -0.000387941 58 1 -0.000093877 0.000197868 0.000806063 59 1 -0.000455052 0.000213538 -0.000336835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221458 RMS 0.000298422 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 = 0.17874 NET REACTION COORDINATE UP TO THIS POINT = 31.64418 # 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 -0.505954 -2.719285 -1.001603 2 6 0 -3.093055 0.473658 0.610386 3 6 0 -3.334575 -0.838715 0.759748 4 6 0 -2.611055 -1.613611 1.834661 5 6 0 -1.699586 -2.728555 1.276521 6 6 0 -0.775430 -2.196476 0.215957 7 1 0 -2.405271 0.938243 1.317616 8 1 0 -2.007288 -0.922509 2.432685 9 1 0 -3.329028 -2.078920 2.521441 10 1 0 -1.135493 -3.151860 2.120499 11 1 0 -2.308082 -3.546713 0.884649 12 1 0 -0.378514 -1.197230 0.417128 13 6 0 0.326883 -1.959372 -1.997992 14 1 0 1.160973 -2.559641 -2.379617 15 1 0 -0.283057 -1.705504 -2.870872 16 1 0 0.723522 -1.029197 -1.587713 17 6 0 -1.036672 -4.033725 -1.499795 18 1 0 -1.691512 -3.866241 -2.361265 19 1 0 -0.223460 -4.673137 -1.861697 20 1 0 -1.599447 -4.589919 -0.750478 21 6 0 -4.297350 -1.634385 -0.076329 22 1 0 -5.029990 -2.138944 0.563660 23 1 0 -4.850475 -1.019778 -0.785465 24 1 0 -3.786207 -2.418462 -0.646488 25 6 0 -3.642746 1.408491 -0.422450 26 1 0 -4.137498 0.858129 -1.226479 27 1 0 -4.412118 2.048897 0.027064 28 6 0 -2.544982 2.303220 -1.041637 29 1 0 -1.734541 1.663521 -1.405268 30 1 0 -2.968297 2.798315 -1.923339 31 6 0 -0.857304 3.319563 0.547773 32 1 0 -0.611496 4.166382 1.189768 33 6 0 -2.026783 3.370864 -0.109131 34 6 0 -2.932132 4.561165 0.055541 35 1 0 -3.921877 4.267639 0.420946 36 1 0 -2.521674 5.290441 0.755927 37 1 0 -3.089856 5.062408 -0.906176 38 6 0 0.187293 2.242835 0.532456 39 1 0 0.263526 1.818221 1.543223 40 1 0 -0.095599 1.418504 -0.128306 41 6 0 1.567297 2.788835 0.109654 42 1 0 1.541407 3.031131 -0.956189 43 1 0 1.742128 3.733678 0.639656 44 6 0 2.718938 1.863015 0.408730 45 6 0 3.334806 1.200983 -0.590550 46 1 0 2.966579 1.332727 -1.605137 47 6 0 3.138305 1.808672 1.850003 48 1 0 3.639528 2.742342 2.127583 49 1 0 2.265440 1.725071 2.503438 50 1 0 3.814568 0.986296 2.086635 51 6 0 4.557475 0.387124 -0.457908 52 1 0 5.294416 0.612084 -1.227230 53 1 0 5.026827 0.423613 0.521141 54 17 0 4.264032 -1.435924 -0.761594 55 7 0 2.078923 -3.102655 0.840518 56 1 0 2.354095 -4.061768 0.632287 57 1 0 2.752687 -2.449800 0.387394 58 1 0 2.096704 -2.963456 1.850065 59 1 0 1.101751 -2.918302 0.470905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2282063 0.1681238 0.1109340 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.2735233732 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000052 0.000010 0.000033 Rot= 1.000000 0.000021 0.000020 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97815428 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 0.10914990D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060828 -0.000078448 0.000032074 2 6 -0.000047402 -0.000608145 0.000006996 3 6 -0.000046691 0.000484694 -0.000142461 4 6 -0.000051775 -0.000076080 0.000001405 5 6 0.000034687 0.000024366 0.000028053 6 6 0.000143202 0.000218682 -0.000004603 7 1 -0.000101718 -0.000087597 -0.000056050 8 1 -0.000003227 -0.000017757 -0.000010328 9 1 0.000036032 0.000029608 -0.000034004 10 1 -0.000047520 0.000028694 -0.000070037 11 1 0.000024323 0.000007800 0.000000821 12 1 -0.000169743 -0.000598054 -0.000120086 13 6 0.000156860 -0.000577477 0.000036744 14 1 -0.000015591 -0.000027358 0.000000525 15 1 -0.000256119 0.000112481 -0.000335999 16 1 0.000164731 0.000508968 0.000165124 17 6 0.000196357 -0.000142822 0.000507090 18 1 -0.000107076 0.000039745 -0.000160973 19 1 -0.000129321 0.000109392 0.000042646 20 1 0.000113193 0.000043979 -0.000168730 21 6 0.000099119 0.000176168 0.000195862 22 1 -0.000007141 0.000064011 -0.000003283 23 1 -0.000103613 0.000056247 -0.000040007 24 1 0.000134405 -0.000095201 0.000008171 25 6 -0.000005759 0.000090189 -0.000080268 26 1 0.000042657 0.000011421 0.000024103 27 1 -0.000086340 0.000095642 0.000043720 28 6 0.000199503 -0.000255903 -0.000073726 29 1 -0.000166169 0.000251135 0.000139374 30 1 -0.000027208 0.000002666 -0.000022626 31 6 0.000153330 0.000105702 0.000123740 32 1 -0.000092440 -0.000127390 -0.000104874 33 6 0.000050287 -0.000050712 0.000004877 34 6 -0.000090658 0.000138063 -0.000143631 35 1 -0.000112974 -0.000079805 -0.000054395 36 1 0.000040968 0.000133398 0.000109720 37 1 0.000030082 -0.000026385 0.000144724 38 6 0.000067362 0.000021709 0.000020163 39 1 0.000014259 -0.000014718 0.000006307 40 1 0.000016870 -0.000004407 -0.000027391 41 6 0.000010812 0.000013734 0.000024317 42 1 -0.000003155 -0.000006234 0.000008299 43 1 -0.000003331 -0.000015067 -0.000002109 44 6 -0.000051532 0.000041181 0.000035753 45 6 0.000031762 -0.000014097 -0.000057925 46 1 0.000005076 -0.000003372 0.000000759 47 6 -0.000033200 0.000005466 -0.000072558 48 1 0.000025509 0.000102685 0.000006155 49 1 -0.000046666 -0.000023017 0.000035490 50 1 0.000086547 -0.000056416 0.000004303 51 6 0.000002497 -0.000056172 -0.000031801 52 1 -0.000002758 0.000016898 0.000018132 53 1 -0.000013680 -0.000013879 -0.000031780 54 17 -0.000069666 0.000018756 0.000016878 55 7 -0.000280215 0.000334345 0.000175475 56 1 -0.000044637 0.000115902 0.000067361 57 1 -0.000024765 -0.000123788 0.000037843 58 1 -0.000062714 -0.000099511 -0.000501228 59 1 0.000363545 -0.000123914 0.000277869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608145 RMS 0.000147627 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 = 0.15805 NET REACTION COORDINATE UP TO THIS POINT = 31.80223 # 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 -0.504120 -2.723077 -1.001251 2 6 0 -3.093100 0.472836 0.608074 3 6 0 -3.335860 -0.837796 0.757918 4 6 0 -2.612728 -1.614154 1.832391 5 6 0 -1.701784 -2.729581 1.274360 6 6 0 -0.776424 -2.198713 0.214553 7 1 0 -2.405224 0.936081 1.315530 8 1 0 -2.008996 -0.923868 2.431325 9 1 0 -3.331496 -2.079399 2.518170 10 1 0 -1.139440 -3.154058 2.118521 11 1 0 -2.310715 -3.546901 0.881634 12 1 0 -0.380330 -1.201574 0.414750 13 6 0 0.327589 -1.964545 -2.000026 14 1 0 1.163642 -2.564599 -2.379523 15 1 0 -0.285098 -1.716545 -2.875909 16 1 0 0.720734 -1.028521 -1.592896 17 6 0 -1.032175 -4.039429 -1.496139 18 1 0 -1.687862 -3.876124 -2.358808 19 1 0 -0.217892 -4.677486 -1.856828 20 1 0 -1.593352 -4.595718 -0.745851 21 6 0 -4.298202 -1.632953 -0.077500 22 1 0 -5.030985 -2.137782 0.561620 23 1 0 -4.852717 -1.018712 -0.786585 24 1 0 -3.784461 -2.416508 -0.647437 25 6 0 -3.643081 1.410628 -0.422584 26 1 0 -4.138349 0.862123 -1.227583 27 1 0 -4.412145 2.051122 0.028891 28 6 0 -2.545216 2.306113 -1.040581 29 1 0 -1.734555 1.669470 -1.404908 30 1 0 -2.969228 2.803439 -1.920811 31 6 0 -0.857018 3.319561 0.550631 32 1 0 -0.613289 4.163985 1.195279 33 6 0 -2.026863 3.371847 -0.105903 34 6 0 -2.932368 4.562312 0.059401 35 1 0 -3.932961 4.264872 0.390286 36 1 0 -2.538278 5.276010 0.785869 37 1 0 -3.061513 5.084009 -0.895506 38 6 0 0.188187 2.243224 0.532029 39 1 0 0.265311 1.815169 1.541383 40 1 0 -0.094941 1.420888 -0.131304 41 6 0 1.568128 2.789935 0.109957 42 1 0 1.542281 3.033608 -0.955592 43 1 0 1.743047 3.734039 0.641198 44 6 0 2.719601 1.863528 0.407939 45 6 0 3.334403 1.201188 -0.591807 46 1 0 2.965530 1.333019 -1.606270 47 6 0 3.140456 1.809304 1.848858 48 1 0 3.645731 2.741604 2.124805 49 1 0 2.267681 1.729853 2.503279 50 1 0 3.814060 0.984573 2.085665 51 6 0 4.557056 0.387042 -0.460329 52 1 0 5.293158 0.612190 -1.230858 53 1 0 5.027972 0.424375 0.517870 54 17 0 4.263151 -1.436206 -0.762215 55 7 0 2.078133 -3.096259 0.844943 56 1 0 2.351787 -4.056614 0.640408 57 1 0 2.752550 -2.445759 0.390062 58 1 0 2.096291 -2.955169 1.852864 59 1 0 1.101957 -2.914190 0.477420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2280839 0.1681187 0.1108893 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2031.0935537619 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000029 0.000025 0.000048 Rot= 1.000000 -0.000000 0.000015 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) = -1298.97815486 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10779347D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023275 -0.000201836 -0.000348849 2 6 0.000024552 0.001091560 -0.000058690 3 6 -0.000084091 -0.000835336 0.000136787 4 6 -0.000035792 0.000050227 -0.000068306 5 6 -0.000172438 -0.000034463 -0.000048624 6 6 -0.000171368 -0.000709364 -0.000024775 7 1 0.000119505 0.000085408 0.000058216 8 1 0.000025463 0.000000132 0.000001437 9 1 0.000004307 0.000002140 0.000037910 10 1 0.000077949 -0.000020024 0.000081789 11 1 -0.000038272 -0.000027740 0.000003741 12 1 0.000289039 0.000940549 0.000150244 13 6 -0.000160100 0.000788691 -0.000544686 14 1 -0.000273258 0.000335873 0.000193571 15 1 0.000734825 -0.000185389 0.000962570 16 1 -0.000335593 -0.000992812 -0.000497585 17 6 -0.000259248 -0.000174492 -0.000089468 18 1 0.000175562 0.000020479 0.000267940 19 1 0.000082357 -0.000061546 -0.000035093 20 1 0.000071582 0.000057800 -0.000091897 21 6 -0.000033075 -0.000111042 -0.000570936 22 1 -0.000021585 -0.000126462 0.000145059 23 1 0.000190161 -0.000091689 0.000048083 24 1 -0.000314829 0.000170784 0.000135580 25 6 -0.000025820 -0.000013708 0.000042696 26 1 -0.000008920 0.000024527 0.000031023 27 1 0.000206608 -0.000219710 -0.000091449 28 6 -0.000312086 0.000497231 0.000208053 29 1 0.000317116 -0.000416064 -0.000229441 30 1 0.000012139 -0.000041525 -0.000025474 31 6 -0.000223688 -0.000301124 -0.000088047 32 1 0.000142297 0.000238935 0.000180140 33 6 -0.000001915 0.000020719 0.000086640 34 6 0.000241450 0.000245768 0.000263563 35 1 -0.000033100 0.000008606 0.000068633 36 1 -0.000151518 -0.000156303 -0.000214135 37 1 -0.000013216 -0.000026326 -0.000036281 38 6 -0.000007746 -0.000048565 -0.000042733 39 1 -0.000039645 0.000044862 -0.000030510 40 1 0.000038223 0.000023180 0.000044775 41 6 0.000004642 0.000052374 0.000002002 42 1 0.000000795 -0.000005888 0.000022394 43 1 -0.000000505 -0.000005162 0.000004887 44 6 0.000001203 0.000068175 0.000032635 45 6 -0.000008265 -0.000030503 -0.000147501 46 1 0.000003195 -0.000007761 0.000081444 47 6 -0.000027191 0.000060968 0.000019553 48 1 -0.000072694 -0.000043653 -0.000035142 49 1 0.000091561 -0.000021456 -0.000022351 50 1 0.000014717 0.000014538 -0.000010219 51 6 0.000140938 0.000072811 -0.000176035 52 1 -0.000151948 -0.000099636 0.000141783 53 1 -0.000016263 -0.000036484 0.000032875 54 17 -0.000041494 0.000071421 0.000006930 55 7 0.000462786 -0.000483042 -0.000017109 56 1 0.000041570 0.000144042 -0.000073087 57 1 0.000022110 0.000044588 -0.000167580 58 1 0.000039547 0.000176003 0.000682568 59 1 -0.000517256 0.000176710 -0.000389517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091560 RMS 0.000255323 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 = 0.17588 NET REACTION COORDINATE UP TO THIS POINT = 31.97811 # 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 -0.503772 -2.728006 -1.002365 2 6 0 -3.092861 0.475679 0.609016 3 6 0 -3.335082 -0.836911 0.756825 4 6 0 -2.612260 -1.613226 1.831386 5 6 0 -1.702420 -2.729764 1.273759 6 6 0 -0.777075 -2.200397 0.212661 7 1 0 -2.405773 0.939072 1.317743 8 1 0 -2.007169 -0.923134 2.429218 9 1 0 -3.330641 -2.077200 2.518443 10 1 0 -1.139213 -3.153620 2.118014 11 1 0 -2.312287 -3.547211 0.882259 12 1 0 -0.382533 -1.199077 0.409405 13 6 0 0.327918 -1.970139 -2.001857 14 1 0 1.160849 -2.570669 -2.383302 15 1 0 -0.282366 -1.716672 -2.872903 16 1 0 0.725138 -1.039996 -1.594447 17 6 0 -1.030430 -4.046335 -1.493780 18 1 0 -1.686659 -3.884481 -2.355378 19 1 0 -0.215745 -4.684313 -1.853980 20 1 0 -1.589130 -4.602118 -0.742075 21 6 0 -4.298259 -1.630027 -0.080008 22 1 0 -5.031447 -2.133619 0.560056 23 1 0 -4.849670 -1.014655 -0.789730 24 1 0 -3.788351 -2.414690 -0.649423 25 6 0 -3.641371 1.411730 -0.423269 26 1 0 -4.134682 0.862423 -1.228465 27 1 0 -4.411636 2.050185 0.026658 28 6 0 -2.544772 2.309142 -1.040684 29 1 0 -1.734365 1.671822 -1.408098 30 1 0 -2.970031 2.807405 -1.919756 31 6 0 -0.858069 3.317672 0.554228 32 1 0 -0.613959 4.160340 1.202071 33 6 0 -2.026850 3.372528 -0.103648 34 6 0 -2.931182 4.564058 0.061628 35 1 0 -3.941538 4.265289 0.364841 36 1 0 -2.550681 5.264503 0.808917 37 1 0 -3.036370 5.101972 -0.888418 38 6 0 0.187895 2.242242 0.532507 39 1 0 0.265923 1.813315 1.541258 40 1 0 -0.094493 1.420581 -0.131469 41 6 0 1.567184 2.790564 0.110080 42 1 0 1.540574 3.034547 -0.955278 43 1 0 1.741532 3.734530 0.641561 44 6 0 2.719671 1.864996 0.407201 45 6 0 3.334135 1.202529 -0.592990 46 1 0 2.964088 1.333960 -1.606962 47 6 0 3.140187 1.810780 1.847963 48 1 0 3.624879 2.752104 2.129815 49 1 0 2.268525 1.709080 2.500933 50 1 0 3.830681 0.998959 2.080940 51 6 0 4.556657 0.387944 -0.462512 52 1 0 5.290892 0.610265 -1.234627 53 1 0 5.029317 0.425858 0.514872 54 17 0 4.261342 -1.435578 -0.761495 55 7 0 2.079395 -3.095767 0.846596 56 1 0 2.354796 -4.055793 0.643704 57 1 0 2.753415 -2.445170 0.390559 58 1 0 2.096148 -2.951214 1.855805 59 1 0 1.102221 -2.913956 0.475311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2279229 0.1681651 0.1108675 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.9126881851 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000074 -0.000015 -0.000012 Rot= 1.000000 0.000003 0.000014 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97815106 A.U. after 10 cycles NFock= 10 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 0.95223658D+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 -0.000029041 0.000076583 0.000424114 2 6 0.000159089 -0.000777258 0.000055050 3 6 0.000237211 0.000899812 -0.000052994 4 6 -0.000006757 -0.000011479 -0.000054873 5 6 0.000013798 -0.000020547 -0.000072853 6 6 0.000382357 0.000424353 -0.000370802 7 1 -0.000088100 -0.000069165 -0.000119179 8 1 -0.000024378 0.000019225 -0.000010207 9 1 -0.000020640 -0.000024877 0.000010742 10 1 -0.000052462 0.000017490 -0.000047845 11 1 0.000057189 0.000044084 0.000009719 12 1 -0.000290480 -0.000706761 -0.000069777 13 6 0.000052744 -0.000971099 0.000830302 14 1 0.000317684 -0.000333107 -0.000161143 15 1 -0.000819062 0.000171925 -0.001049304 16 1 0.000378722 0.001013308 0.000487237 17 6 0.000341191 0.000033278 0.000004653 18 1 -0.000136668 -0.000045371 -0.000112804 19 1 0.000060692 0.000047194 -0.000080358 20 1 -0.000212041 -0.000037405 0.000163612 21 6 -0.000086586 0.000056241 0.000277503 22 1 -0.000129351 0.000067491 -0.000070205 23 1 -0.000163364 0.000082099 0.000007762 24 1 0.000299795 -0.000370105 -0.000195151 25 6 0.000126221 0.000028027 -0.000042990 26 1 -0.000073931 -0.000102272 -0.000126837 27 1 -0.000245733 0.000260251 0.000114383 28 6 0.000135071 -0.000216891 -0.000139119 29 1 -0.000121973 0.000165881 0.000112463 30 1 -0.000013793 0.000021116 -0.000003288 31 6 0.000076996 0.000105180 0.000152511 32 1 -0.000036812 -0.000042503 -0.000055218 33 6 -0.000016898 0.000106438 0.000092863 34 6 -0.000435951 0.000429928 0.000238461 35 1 0.000805394 0.000270579 -0.000145282 36 1 -0.000259606 -0.000386141 -0.000593380 37 1 -0.000013789 -0.000326977 0.000533557 38 6 0.000045128 0.000032360 0.000096644 39 1 0.000017983 -0.000023918 0.000030847 40 1 -0.000083260 -0.000093794 -0.000083096 41 6 -0.000004223 -0.000021204 0.000033345 42 1 -0.000001525 0.000005546 -0.000043554 43 1 -0.000006972 0.000030665 0.000015147 44 6 0.000062661 -0.000057722 -0.000112728 45 6 -0.000060319 0.000080228 0.000115681 46 1 0.000005563 0.000008082 0.000003344 47 6 0.000048505 -0.000015480 0.000051009 48 1 -0.000007632 -0.000065359 -0.000001911 49 1 0.000065176 0.000013801 -0.000022852 50 1 -0.000052787 0.000089771 -0.000017420 51 6 -0.000179513 -0.000056643 0.000114764 52 1 0.000172761 0.000116583 -0.000142912 53 1 -0.000016804 0.000005917 -0.000037834 54 17 -0.000052060 -0.000003491 -0.000027678 55 7 -0.000499615 0.000455729 0.000559257 56 1 -0.000004821 -0.000009461 0.000052644 57 1 -0.000039089 -0.000076679 0.000047683 58 1 -0.000040188 -0.000148742 -0.000834726 59 1 0.000464297 -0.000164716 0.000263024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049304 RMS 0.000272024 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 = 0.16599 NET REACTION COORDINATE UP TO THIS POINT = 32.14410 # 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 -0.503216 -2.731325 -1.001953 2 6 0 -3.091985 0.475359 0.606307 3 6 0 -3.334932 -0.835690 0.754867 4 6 0 -2.612254 -1.612704 1.829189 5 6 0 -1.703626 -2.730688 1.272186 6 6 0 -0.777321 -2.202656 0.211351 7 1 0 -2.404390 0.938097 1.314243 8 1 0 -2.006375 -0.922823 2.426441 9 1 0 -3.331011 -2.075475 2.516644 10 1 0 -1.141777 -3.154872 2.116961 11 1 0 -2.314100 -3.547511 0.880733 12 1 0 -0.384199 -1.202897 0.407963 13 6 0 0.326911 -1.973607 -2.001967 14 1 0 1.163987 -2.573074 -2.380161 15 1 0 -0.286484 -1.728687 -2.878393 16 1 0 0.719136 -1.036192 -1.597468 17 6 0 -1.027194 -4.051349 -1.492154 18 1 0 -1.684501 -3.893114 -2.354397 19 1 0 -0.210755 -4.687735 -1.851364 20 1 0 -1.586101 -4.607034 -0.739707 21 6 0 -4.297456 -1.630140 -0.082139 22 1 0 -5.033521 -2.132120 0.555935 23 1 0 -4.847590 -1.015378 -0.793883 24 1 0 -3.785093 -2.416255 -0.649756 25 6 0 -3.641591 1.413842 -0.423851 26 1 0 -4.136177 0.866158 -1.230059 27 1 0 -4.411270 2.053214 0.028127 28 6 0 -2.543978 2.311226 -1.039696 29 1 0 -1.733583 1.674528 -1.406774 30 1 0 -2.968309 2.811033 -1.918418 31 6 0 -0.857444 3.317964 0.557404 32 1 0 -0.613144 4.160104 1.205628 33 6 0 -2.025718 3.374050 -0.101293 34 6 0 -2.930109 4.565393 0.063512 35 1 0 -3.934247 4.266950 0.378593 36 1 0 -2.546327 5.272599 0.798973 37 1 0 -3.045965 5.093735 -0.888211 38 6 0 0.187801 2.241535 0.535131 39 1 0 0.266966 1.812553 1.543876 40 1 0 -0.096461 1.419880 -0.128840 41 6 0 1.566525 2.789875 0.110918 42 1 0 1.538409 3.032674 -0.954714 43 1 0 1.740488 3.734678 0.640964 44 6 0 2.720417 1.865727 0.407418 45 6 0 3.333051 1.202664 -0.593257 46 1 0 2.960438 1.333478 -1.606346 47 6 0 3.141814 1.812803 1.847535 48 1 0 3.595865 2.768139 2.137671 49 1 0 2.271968 1.678058 2.498916 50 1 0 3.858336 1.020907 2.074674 51 6 0 4.556093 0.388171 -0.466139 52 1 0 5.288237 0.611169 -1.241079 53 1 0 5.032210 0.427050 0.509461 54 17 0 4.260147 -1.435626 -0.762394 55 7 0 2.077226 -3.091708 0.851089 56 1 0 2.353350 -4.052119 0.650273 57 1 0 2.751373 -2.441804 0.394999 58 1 0 2.093089 -2.946950 1.858516 59 1 0 1.101476 -2.912215 0.479837 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2277886 0.1682250 0.1108551 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.8649435220 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000027 0.000003 0.000014 Rot= 1.000000 0.000019 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) = -1298.97815692 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94503967D+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 0.000020014 -0.000264481 -0.000311800 2 6 -0.000060495 0.000686365 -0.000174027 3 6 -0.000127662 -0.000810595 -0.000112175 4 6 0.000015179 0.000019159 -0.000056535 5 6 -0.000070309 0.000049561 -0.000022916 6 6 -0.000404086 -0.000362306 0.000390099 7 1 0.000130944 0.000079332 0.000100831 8 1 0.000006175 0.000003070 0.000030660 9 1 -0.000019456 -0.000019191 0.000015416 10 1 0.000026726 -0.000024402 0.000033518 11 1 -0.000018600 -0.000015027 -0.000009419 12 1 0.000170932 0.000510210 0.000030440 13 6 -0.000020074 0.000677697 -0.000967608 14 1 -0.000290521 0.000327470 0.000145767 15 1 0.000812032 -0.000183194 0.001001593 16 1 -0.000401321 -0.000926617 -0.000421456 17 6 -0.000169243 -0.000069449 -0.000004664 18 1 0.000186295 0.000036882 0.000167436 19 1 -0.000021263 0.000002959 -0.000013805 20 1 0.000113942 0.000073090 -0.000042164 21 6 0.000112746 -0.000078003 -0.000256122 22 1 0.000071698 0.000009586 0.000046980 23 1 0.000046175 -0.000029845 0.000023709 24 1 -0.000204288 0.000196607 0.000193683 25 6 -0.000097204 0.000044268 0.000020453 26 1 0.000057872 0.000078911 0.000116193 27 1 0.000167531 -0.000201471 -0.000100266 28 6 -0.000023893 0.000190212 0.000058439 29 1 0.000046861 -0.000049719 -0.000024424 30 1 0.000023315 -0.000040281 0.000013715 31 6 0.000041189 -0.000058627 0.000070003 32 1 0.000012412 0.000020237 -0.000015756 33 6 -0.000004464 -0.000067013 -0.000010687 34 6 0.000289359 -0.000673464 -0.000206892 35 1 -0.000735285 -0.000164180 0.000264874 36 1 0.000534830 0.000503379 0.000634727 37 1 -0.000138851 0.000321478 -0.000667809 38 6 -0.000113227 -0.000066901 0.000008328 39 1 -0.000029354 0.000036754 -0.000036828 40 1 0.000059803 0.000119298 0.000112973 41 6 -0.000042858 -0.000036871 -0.000022889 42 1 0.000010761 -0.000001529 -0.000023451 43 1 0.000007816 0.000015264 0.000012303 44 6 -0.000034516 0.000029085 -0.000038463 45 6 0.000083583 -0.000034797 -0.000062717 46 1 0.000007375 -0.000003746 -0.000029243 47 6 0.000249138 0.000130625 0.000716298 48 1 -0.000279081 -0.000823339 -0.000158996 49 1 0.000644849 0.000121227 -0.000330387 50 1 -0.000567857 0.000583256 -0.000073542 51 6 0.000151907 0.000114845 -0.000221363 52 1 -0.000170099 -0.000091092 0.000161800 53 1 -0.000016811 -0.000021873 -0.000010585 54 17 -0.000061848 0.000089728 0.000002517 55 7 0.000321726 -0.000368459 -0.000260817 56 1 -0.000003326 0.000107567 -0.000046753 57 1 0.000051259 0.000061865 -0.000117506 58 1 -0.000004201 0.000184612 0.000669809 59 1 -0.000344248 0.000061872 -0.000190498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001593 RMS 0.000278045 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 = 0.16511 NET REACTION COORDINATE UP TO THIS POINT = 32.30920 # 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 -0.502342 -2.734160 -1.002635 2 6 0 -3.092716 0.476627 0.606155 3 6 0 -3.334854 -0.835842 0.752902 4 6 0 -2.613196 -1.612785 1.827955 5 6 0 -1.705200 -2.730824 1.271192 6 6 0 -0.778829 -2.203643 0.210343 7 1 0 -2.405045 0.938517 1.314799 8 1 0 -2.007424 -0.923223 2.425736 9 1 0 -3.332767 -2.075203 2.514851 10 1 0 -1.143653 -3.156107 2.115594 11 1 0 -2.316213 -3.547145 0.879308 12 1 0 -0.386727 -1.201297 0.404435 13 6 0 0.328980 -1.978040 -2.004269 14 1 0 1.165061 -2.576710 -2.380700 15 1 0 -0.279941 -1.730999 -2.877529 16 1 0 0.721291 -1.044797 -1.599932 17 6 0 -1.025908 -4.054437 -1.490320 18 1 0 -1.680206 -3.896449 -2.354280 19 1 0 -0.209537 -4.692060 -1.846955 20 1 0 -1.585498 -4.608681 -0.738032 21 6 0 -4.297746 -1.628317 -0.083712 22 1 0 -5.033599 -2.128550 0.555394 23 1 0 -4.846686 -1.013990 -0.796344 24 1 0 -3.787141 -2.415236 -0.649443 25 6 0 -3.641594 1.415001 -0.424013 26 1 0 -4.135330 0.867562 -1.230217 27 1 0 -4.411450 2.053224 0.027086 28 6 0 -2.543850 2.312100 -1.039310 29 1 0 -1.732863 1.675412 -1.404602 30 1 0 -2.966889 2.810743 -1.919100 31 6 0 -0.857483 3.318992 0.556664 32 1 0 -0.612325 4.162306 1.202941 33 6 0 -2.026144 3.375058 -0.101750 34 6 0 -2.929905 4.566880 0.067607 35 1 0 -3.923195 4.274418 0.427542 36 1 0 -2.517263 5.289927 0.776078 37 1 0 -3.083220 5.076724 -0.890581 38 6 0 0.187009 2.242197 0.537128 39 1 0 0.265936 1.816797 1.547268 40 1 0 -0.097216 1.418593 -0.123597 41 6 0 1.565700 2.789116 0.110839 42 1 0 1.536635 3.030083 -0.955209 43 1 0 1.740566 3.734734 0.639193 44 6 0 2.719936 1.865451 0.407319 45 6 0 3.333338 1.203451 -0.594073 46 1 0 2.960308 1.334152 -1.607122 47 6 0 3.142767 1.812439 1.847249 48 1 0 3.595382 2.766658 2.136812 49 1 0 2.276241 1.675425 2.500130 50 1 0 3.860453 1.022888 2.072421 51 6 0 4.556419 0.389119 -0.467776 52 1 0 5.286584 0.609744 -1.244007 53 1 0 5.034059 0.428374 0.507002 54 17 0 4.259243 -1.434824 -0.761836 55 7 0 2.079283 -3.091724 0.853175 56 1 0 2.354714 -4.052984 0.657405 57 1 0 2.753658 -2.443843 0.392879 58 1 0 2.094013 -2.939550 1.861681 59 1 0 1.102725 -2.913667 0.480538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2276881 0.1682088 0.1108199 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.6805344423 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000105 -0.000021 0.000104 Rot= 1.000000 0.000016 -0.000022 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) = -1298.97815960 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 0.97791975D+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 -0.000001249 0.000203172 0.000328906 2 6 0.000038901 -0.000544390 0.000015970 3 6 0.000216471 0.000875344 0.000193394 4 6 -0.000060708 0.000065740 -0.000077517 5 6 -0.000071718 -0.000179607 -0.000087150 6 6 0.000540716 0.000482836 -0.000549501 7 1 0.000029956 0.000066342 0.000040870 8 1 -0.000017850 0.000007697 -0.000011658 9 1 -0.000001113 -0.000018731 0.000014188 10 1 0.000033852 -0.000000830 0.000050050 11 1 -0.000005294 -0.000001386 0.000017377 12 1 -0.000174173 -0.000451717 -0.000008877 13 6 -0.000065863 -0.001016305 0.001351368 14 1 0.000469709 -0.000487136 -0.000215953 15 1 -0.001001520 0.000218975 -0.001264087 16 1 0.000471654 0.001182864 0.000514484 17 6 0.000161610 -0.000187729 -0.000191083 18 1 -0.000134152 -0.000070515 -0.000024951 19 1 0.000114576 -0.000055099 -0.000074137 20 1 -0.000176571 -0.000025249 0.000117564 21 6 -0.000140099 -0.000023538 -0.000055656 22 1 -0.000214338 -0.000084875 0.000080937 23 1 -0.000060753 0.000104129 -0.000013638 24 1 0.000157713 -0.000382746 -0.000249348 25 6 0.000145174 -0.000113145 -0.000031627 26 1 -0.000082272 -0.000133039 -0.000126281 27 1 -0.000190439 0.000230591 0.000109374 28 6 -0.000098315 0.000076838 0.000079362 29 1 0.000113580 -0.000154992 -0.000074349 30 1 -0.000028568 0.000026667 -0.000028019 31 6 -0.000118838 0.000092434 -0.000091616 32 1 0.000019132 0.000028464 0.000029247 33 6 -0.000040571 0.000287170 0.000107785 34 6 0.000083114 0.000560706 0.000791092 35 1 0.000628302 0.000025246 -0.000185119 36 1 -0.000640082 -0.000566626 -0.000694691 37 1 0.000189598 -0.000187939 0.000235826 38 6 0.000086839 0.000096527 0.000124611 39 1 0.000027022 -0.000005866 0.000033397 40 1 -0.000057984 -0.000105576 -0.000116567 41 6 -0.000020973 -0.000051379 -0.000000691 42 1 0.000000387 0.000015132 -0.000001645 43 1 -0.000005239 0.000011522 -0.000000584 44 6 0.000151734 -0.000126890 -0.000229596 45 6 -0.000151704 0.000142926 0.000167589 46 1 0.000012397 0.000016004 0.000043770 47 6 0.000098237 -0.000110033 -0.000244172 48 1 0.000134199 0.000191820 0.000098405 49 1 -0.000228114 0.000045810 0.000085179 50 1 0.000031241 -0.000104907 0.000053884 51 6 -0.000249920 -0.000059494 0.000139300 52 1 0.000245393 0.000133150 -0.000203869 53 1 0.000004843 0.000024819 0.000011532 54 17 -0.000049697 -0.000082315 -0.000046683 55 7 -0.000292911 0.000713116 0.000906051 56 1 0.000110660 -0.000188767 0.000085880 57 1 -0.000248677 -0.000166718 0.000216638 58 1 0.000102816 -0.000237257 -0.001147735 59 1 0.000209878 -0.000001244 0.000002768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351368 RMS 0.000315776 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 = 0.17014 NET REACTION COORDINATE UP TO THIS POINT = 32.47934 # 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 -0.502040 -2.736580 -1.003357 2 6 0 -3.093362 0.476673 0.606779 3 6 0 -3.335749 -0.835054 0.753072 4 6 0 -2.613821 -1.613513 1.827002 5 6 0 -1.705643 -2.731986 1.270037 6 6 0 -0.778773 -2.205038 0.208630 7 1 0 -2.406815 0.939080 1.316551 8 1 0 -2.007971 -0.924493 2.425283 9 1 0 -3.333203 -2.076436 2.513766 10 1 0 -1.143740 -3.156450 2.114792 11 1 0 -2.316847 -3.548611 0.878893 12 1 0 -0.387620 -1.203575 0.402608 13 6 0 0.328572 -1.979563 -2.003131 14 1 0 1.169721 -2.577490 -2.375110 15 1 0 -0.281700 -1.740612 -2.883351 16 1 0 0.715588 -1.038627 -1.601371 17 6 0 -1.022734 -4.059257 -1.491292 18 1 0 -1.676296 -3.904279 -2.356548 19 1 0 -0.204169 -4.696310 -1.844879 20 1 0 -1.583811 -4.612899 -0.739310 21 6 0 -4.297291 -1.628361 -0.086805 22 1 0 -5.034074 -2.131019 0.550180 23 1 0 -4.845791 -1.011709 -0.798330 24 1 0 -3.785760 -2.413991 -0.655201 25 6 0 -3.641491 1.415419 -0.423671 26 1 0 -4.134553 0.867697 -1.230434 27 1 0 -4.411689 2.054740 0.026727 28 6 0 -2.542433 2.312206 -1.037464 29 1 0 -1.731665 1.673654 -1.402178 30 1 0 -2.964187 2.810785 -1.918019 31 6 0 -0.855972 3.321406 0.557528 32 1 0 -0.610487 4.165722 1.202369 33 6 0 -2.024802 3.376141 -0.100140 34 6 0 -2.930463 4.565464 0.069086 35 1 0 -3.915736 4.269830 0.445692 36 1 0 -2.516233 5.298712 0.762186 37 1 0 -3.098575 5.062178 -0.893312 38 6 0 0.188443 2.244464 0.539039 39 1 0 0.268194 1.820857 1.549872 40 1 0 -0.096555 1.419712 -0.120354 41 6 0 1.566687 2.790612 0.110799 42 1 0 1.536546 3.031557 -0.955240 43 1 0 1.742715 3.736306 0.638865 44 6 0 2.720372 1.866182 0.406352 45 6 0 3.331896 1.203201 -0.594725 46 1 0 2.958583 1.333867 -1.607497 47 6 0 3.145067 1.813675 1.845934 48 1 0 3.629620 2.755113 2.126117 49 1 0 2.275856 1.711784 2.501397 50 1 0 3.836859 1.003315 2.077655 51 6 0 4.554801 0.388807 -0.467643 52 1 0 5.286891 0.610997 -1.242772 53 1 0 5.030932 0.428350 0.508023 54 17 0 4.257923 -1.435072 -0.762361 55 7 0 2.076203 -3.087807 0.855845 56 1 0 2.356095 -4.049254 0.663735 57 1 0 2.749463 -2.439910 0.396772 58 1 0 2.090255 -2.934879 1.861839 59 1 0 1.100245 -2.912263 0.480571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2275641 0.1682681 0.1108088 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.5898403364 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000041 -0.000022 -0.000003 Rot= 1.000000 0.000024 0.000010 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97817099 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10726745D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158512 -0.000230134 0.000157694 2 6 0.000043932 0.000383897 0.000072358 3 6 -0.000006179 -0.000695856 -0.000282004 4 6 -0.000022318 0.000010838 -0.000040021 5 6 0.000000357 0.000062728 -0.000151555 6 6 -0.000401349 -0.000409931 0.000122202 7 1 -0.000021823 -0.000040746 -0.000057950 8 1 0.000009922 0.000014668 0.000012818 9 1 -0.000012495 -0.000009648 0.000004459 10 1 -0.000040525 0.000005645 -0.000011985 11 1 0.000059834 0.000036416 -0.000010831 12 1 0.000064920 0.000256307 0.000020726 13 6 0.000192525 0.000708595 -0.001120345 14 1 -0.000341651 0.000396444 0.000117765 15 1 0.000769281 -0.000222599 0.001010548 16 1 -0.000428518 -0.001057100 -0.000394935 17 6 0.000177798 0.000176645 0.000119095 18 1 0.000051629 0.000033788 0.000023330 19 1 -0.000058928 0.000096035 -0.000003653 20 1 0.000003092 0.000024388 0.000083170 21 6 0.000019184 0.000148703 0.000007404 22 1 0.000056975 0.000105525 -0.000063236 23 1 -0.000013922 -0.000126612 0.000118980 24 1 0.000024197 0.000093874 0.000139307 25 6 -0.000025759 0.000118243 0.000097351 26 1 -0.000004478 0.000036101 -0.000023987 27 1 0.000028180 -0.000083648 -0.000023206 28 6 0.000185040 -0.000213344 -0.000064988 29 1 -0.000137065 0.000230281 0.000113806 30 1 0.000005812 -0.000008371 0.000014850 31 6 0.000144315 0.000023157 0.000015086 32 1 0.000007612 0.000030136 0.000036225 33 6 0.000074821 -0.000171742 -0.000044775 34 6 -0.000486772 -0.000196618 -0.000441486 35 1 -0.000020485 0.000077258 -0.000202422 36 1 0.000290852 0.000269882 0.000391854 37 1 -0.000041194 -0.000022863 0.000254166 38 6 0.000027017 0.000057794 -0.000010922 39 1 0.000013936 -0.000047205 0.000020878 40 1 -0.000002164 0.000012245 0.000005462 41 6 0.000037643 0.000078578 0.000018255 42 1 0.000000833 0.000001104 0.000008221 43 1 -0.000003785 -0.000024254 -0.000008725 44 6 -0.000125825 0.000120487 0.000185289 45 6 0.000109267 -0.000121669 -0.000187912 46 1 -0.000005679 -0.000018153 -0.000070904 47 6 -0.000037359 0.000065492 -0.000139175 48 1 0.000084512 0.000195312 -0.000010314 49 1 -0.000188384 -0.000034571 0.000132173 50 1 0.000156080 -0.000213674 0.000020957 51 6 0.000178307 0.000039898 -0.000091403 52 1 -0.000142425 -0.000071318 0.000133727 53 1 -0.000022287 -0.000019992 -0.000041204 54 17 -0.000017016 0.000064421 -0.000030726 55 7 -0.000088446 -0.000667159 -0.000512513 56 1 -0.000202282 0.000367151 -0.000087555 57 1 0.000292414 0.000256262 -0.000291067 58 1 -0.000127301 0.000228626 0.000891074 59 1 0.000074637 -0.000119716 0.000070570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120345 RMS 0.000241226 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 = 0.16495 NET REACTION COORDINATE UP TO THIS POINT = 32.64430 # 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 -0.501920 -2.738440 -1.002827 2 6 0 -3.093497 0.476645 0.606089 3 6 0 -3.335720 -0.835789 0.750828 4 6 0 -2.615393 -1.613939 1.825647 5 6 0 -1.707750 -2.732227 1.268701 6 6 0 -0.781142 -2.205724 0.208011 7 1 0 -2.407186 0.938007 1.316262 8 1 0 -2.009807 -0.925240 2.424551 9 1 0 -3.335827 -2.076533 2.511476 10 1 0 -1.146615 -3.157397 2.113338 11 1 0 -2.318845 -3.548519 0.877023 12 1 0 -0.391654 -1.202906 0.400897 13 6 0 0.330387 -1.984331 -2.005589 14 1 0 1.169108 -2.582301 -2.377670 15 1 0 -0.277866 -1.742879 -2.882122 16 1 0 0.718696 -1.047550 -1.603777 17 6 0 -1.021891 -4.060946 -1.487994 18 1 0 -1.674850 -3.907700 -2.354226 19 1 0 -0.203486 -4.698078 -1.840443 20 1 0 -1.582640 -4.613952 -0.735086 21 6 0 -4.296969 -1.628563 -0.087721 22 1 0 -5.032855 -2.132282 0.548676 23 1 0 -4.847948 -1.014144 -0.798655 24 1 0 -3.782630 -2.412740 -0.655146 25 6 0 -3.641346 1.416629 -0.423420 26 1 0 -4.134586 0.870194 -1.231154 27 1 0 -4.411771 2.055049 0.027735 28 6 0 -2.542385 2.313780 -1.036415 29 1 0 -1.731009 1.677873 -1.400645 30 1 0 -2.964245 2.813346 -1.916350 31 6 0 -0.855648 3.322220 0.558694 32 1 0 -0.610278 4.165577 1.205174 33 6 0 -2.025305 3.376834 -0.098155 34 6 0 -2.932294 4.565813 0.072066 35 1 0 -3.923737 4.267537 0.426737 36 1 0 -2.526920 5.289157 0.781940 37 1 0 -3.084324 5.075636 -0.884709 38 6 0 0.189322 2.245552 0.537598 39 1 0 0.269519 1.818456 1.547163 40 1 0 -0.095497 1.422531 -0.124189 41 6 0 1.567769 2.792380 0.110897 42 1 0 1.538383 3.035660 -0.954607 43 1 0 1.744361 3.736642 0.641264 44 6 0 2.720097 1.866230 0.405545 45 6 0 3.332086 1.203539 -0.595986 46 1 0 2.959756 1.334375 -1.609224 47 6 0 3.145640 1.813127 1.845166 48 1 0 3.665301 2.740566 2.114320 49 1 0 2.273505 1.749029 2.503449 50 1 0 3.809210 0.979233 2.083115 51 6 0 4.554925 0.389229 -0.467541 52 1 0 5.287726 0.611275 -1.241463 53 1 0 5.029503 0.428318 0.508820 54 17 0 4.258291 -1.434669 -0.763293 55 7 0 2.076830 -3.086221 0.858981 56 1 0 2.352262 -4.048649 0.671078 57 1 0 2.751694 -2.441424 0.393552 58 1 0 2.089652 -2.925408 1.866382 59 1 0 1.101876 -2.911047 0.484228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2274760 0.1682412 0.1107663 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.4378064767 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000029 -0.000014 0.000099 Rot= 1.000000 0.000006 0.000014 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) = -1298.97817152 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11110357D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232029 0.000029218 -0.000280174 2 6 -0.000135474 -0.000217798 -0.000122109 3 6 -0.000010124 0.000561944 0.000270537 4 6 -0.000021317 0.000003408 -0.000042962 5 6 -0.000163296 -0.000185820 0.000027260 6 6 0.000330796 0.000368138 -0.000277832 7 1 0.000116712 0.000054301 0.000073066 8 1 0.000015643 0.000009587 -0.000001119 9 1 -0.000008860 -0.000018885 0.000031830 10 1 0.000078893 -0.000053773 0.000078453 11 1 -0.000043377 -0.000014878 0.000015332 12 1 0.000038336 -0.000009361 0.000011064 13 6 -0.000415853 -0.000541963 0.001134481 14 1 0.000400884 -0.000418174 -0.000135323 15 1 -0.000599945 0.000116458 -0.000752352 16 1 0.000356578 0.000799691 0.000294984 17 6 -0.000237236 -0.000376878 -0.000095746 18 1 0.000024885 -0.000015294 0.000132147 19 1 0.000165540 -0.000118363 -0.000092201 20 1 -0.000016006 0.000068411 -0.000053063 21 6 0.000034939 -0.000171141 -0.000310171 22 1 -0.000019455 -0.000112909 0.000213254 23 1 0.000072461 0.000161122 -0.000142952 24 1 -0.000179011 -0.000104667 -0.000104516 25 6 -0.000063474 -0.000131696 -0.000047969 26 1 0.000026547 -0.000010722 0.000078004 27 1 0.000051805 -0.000013925 -0.000015148 28 6 -0.000244807 0.000426377 0.000181023 29 1 0.000281881 -0.000382739 -0.000224313 30 1 0.000002425 -0.000019692 -0.000028813 31 6 -0.000093970 0.000048062 0.000040127 32 1 -0.000049163 -0.000062943 -0.000051726 33 6 0.000062642 0.000164856 0.000171788 34 6 0.000624645 -0.000203357 0.000378820 35 1 -0.000469227 -0.000121843 0.000250571 36 1 -0.000045696 -0.000047711 0.000043750 37 1 0.000021661 0.000284183 -0.000580746 38 6 -0.000040681 0.000009212 -0.000039528 39 1 -0.000048537 0.000039911 -0.000062436 40 1 0.000027159 0.000052366 0.000048733 41 6 0.000016082 0.000037544 -0.000026429 42 1 -0.000000619 0.000006032 -0.000000185 43 1 -0.000007018 0.000016282 0.000017945 44 6 0.000107771 -0.000038066 -0.000175769 45 6 -0.000114196 0.000050105 0.000081821 46 1 -0.000001679 0.000016657 0.000036885 47 6 0.000188391 -0.000008846 0.000474408 48 1 -0.000335375 -0.000563907 -0.000094452 49 1 0.000600445 -0.000019302 -0.000319946 50 1 -0.000349948 0.000574275 -0.000093209 51 6 -0.000158901 -0.000007961 0.000105023 52 1 0.000053042 0.000002804 -0.000043492 53 1 0.000008757 0.000014832 0.000036739 54 17 -0.000037677 -0.000068240 -0.000050404 55 7 0.000394532 0.001312212 0.001017163 56 1 0.000212349 -0.000489645 0.000091104 57 1 -0.000462503 -0.000422217 0.000505226 58 1 0.000208048 -0.000311534 -0.001327948 59 1 -0.000382453 0.000056260 -0.000248504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327948 RMS 0.000293088 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 = 0.17020 NET REACTION COORDINATE UP TO THIS POINT = 32.81450 # 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 -0.500982 -2.741921 -1.003598 2 6 0 -3.092740 0.476695 0.605804 3 6 0 -3.335891 -0.835029 0.751156 4 6 0 -2.614990 -1.614614 1.825038 5 6 0 -1.708080 -2.733816 1.267864 6 6 0 -0.780275 -2.207568 0.206858 7 1 0 -2.405510 0.937493 1.315452 8 1 0 -2.008408 -0.926383 2.423572 9 1 0 -3.335037 -2.076926 2.511583 10 1 0 -1.147311 -3.160059 2.112441 11 1 0 -2.320002 -3.549201 0.875598 12 1 0 -0.391351 -1.204203 0.398587 13 6 0 0.329038 -1.985562 -2.003969 14 1 0 1.169743 -2.583905 -2.376130 15 1 0 -0.281200 -1.746127 -2.882997 16 1 0 0.717029 -1.045847 -1.602713 17 6 0 -1.019101 -4.066407 -1.488439 18 1 0 -1.672710 -3.913978 -2.353668 19 1 0 -0.198936 -4.702299 -1.840644 20 1 0 -1.579108 -4.619252 -0.734827 21 6 0 -4.297829 -1.626331 -0.089469 22 1 0 -5.032750 -2.130205 0.548191 23 1 0 -4.847029 -1.008113 -0.799193 24 1 0 -3.787549 -2.410538 -0.659913 25 6 0 -3.640588 1.416734 -0.423703 26 1 0 -4.133202 0.870009 -1.231313 27 1 0 -4.411199 2.054624 0.027599 28 6 0 -2.542024 2.315115 -1.036751 29 1 0 -1.731249 1.677580 -1.403750 30 1 0 -2.964720 2.815375 -1.915869 31 6 0 -0.856417 3.321728 0.560756 32 1 0 -0.613565 4.163192 1.209750 33 6 0 -2.025219 3.376744 -0.096789 34 6 0 -2.931048 4.566467 0.073260 35 1 0 -3.936504 4.267163 0.390195 36 1 0 -2.543990 5.270558 0.812802 37 1 0 -3.049580 5.100328 -0.876919 38 6 0 0.189495 2.246492 0.537211 39 1 0 0.269427 1.817283 1.545647 40 1 0 -0.094330 1.424934 -0.126304 41 6 0 1.568026 2.794547 0.111861 42 1 0 1.538848 3.040298 -0.953082 43 1 0 1.744488 3.737577 0.644570 44 6 0 2.720150 1.867467 0.404857 45 6 0 3.330122 1.203278 -0.596512 46 1 0 2.957218 1.333662 -1.609550 47 6 0 3.149452 1.815241 1.843282 48 1 0 3.667926 2.741842 2.109651 49 1 0 2.282438 1.749978 2.504787 50 1 0 3.814755 0.984613 2.079112 51 6 0 4.552587 0.388508 -0.467238 52 1 0 5.286395 0.609992 -1.240441 53 1 0 5.026248 0.427958 0.509729 54 17 0 4.256105 -1.435236 -0.763137 55 7 0 2.076761 -3.081994 0.860656 56 1 0 2.357566 -4.044327 0.672378 57 1 0 2.749819 -2.435564 0.400737 58 1 0 2.090032 -2.926353 1.865573 59 1 0 1.099875 -2.909915 0.483631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2273630 0.1683059 0.1107588 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.3873318890 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000118 0.000063 -0.000015 Rot= 1.000000 -0.000012 0.000017 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97817309 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10845562D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224958 0.000008211 0.000576111 2 6 0.000094391 0.000263119 -0.000063196 3 6 0.000128550 -0.000468690 -0.000279135 4 6 -0.000029353 0.000029833 -0.000061692 5 6 0.000065987 0.000104611 -0.000156970 6 6 -0.000200531 -0.000218768 -0.000010769 7 1 0.000070159 0.000116361 0.000092393 8 1 -0.000015847 -0.000002709 0.000002676 9 1 -0.000000884 0.000011589 -0.000011316 10 1 -0.000018720 0.000022987 0.000005320 11 1 -0.000023613 -0.000020760 -0.000019175 12 1 -0.000052753 -0.000093764 -0.000020918 13 6 0.000448792 0.000174658 -0.000956154 14 1 -0.000347975 0.000359034 0.000069073 15 1 0.000464831 -0.000139823 0.000549148 16 1 -0.000272542 -0.000523029 -0.000177728 17 6 0.000310346 0.000060511 0.000314281 18 1 -0.000095244 -0.000014360 -0.000169887 19 1 -0.000154902 0.000075896 0.000005074 20 1 0.000064774 0.000045489 -0.000046282 21 6 -0.000115204 0.000298166 0.000088642 22 1 -0.000201408 0.000018318 -0.000080870 23 1 -0.000053348 -0.000176323 0.000206540 24 1 0.000234828 -0.000155033 -0.000025684 25 6 0.000148857 0.000034168 0.000003173 26 1 -0.000040687 0.000002195 -0.000054763 27 1 -0.000016145 0.000018576 0.000011052 28 6 0.000161327 -0.000304262 -0.000135286 29 1 -0.000226403 0.000304614 0.000173006 30 1 -0.000044046 0.000032637 -0.000017382 31 6 0.000041537 -0.000169777 0.000035758 32 1 0.000121564 0.000184455 0.000157958 33 6 -0.000267888 0.000035100 -0.000027520 34 6 -0.000338091 0.000250421 0.000166343 35 1 0.000499905 0.000068584 -0.000103597 36 1 -0.000093663 -0.000124012 -0.000298918 37 1 0.000041888 -0.000214960 0.000240407 38 6 0.000139051 0.000013076 -0.000009427 39 1 0.000057122 -0.000033933 0.000086987 40 1 -0.000054485 -0.000091154 -0.000075160 41 6 0.000001578 0.000064654 0.000079178 42 1 -0.000007312 -0.000016325 -0.000005635 43 1 -0.000008383 -0.000018007 -0.000024719 44 6 -0.000085090 0.000094293 0.000050846 45 6 0.000001199 -0.000049099 -0.000111579 46 1 0.000007856 -0.000019284 -0.000005139 47 6 0.000079488 0.000043896 -0.000540277 48 1 0.000246192 0.000568270 0.000191609 49 1 -0.000640820 -0.000081124 0.000313884 50 1 0.000360801 -0.000437428 0.000126439 51 6 0.000014554 -0.000059264 0.000034113 52 1 0.000012426 0.000062606 -0.000020432 53 1 -0.000011718 -0.000026368 -0.000111639 54 17 -0.000020173 0.000053912 -0.000019400 55 7 -0.000815430 -0.001504377 -0.000926192 56 1 -0.000210236 0.000675723 -0.000091189 57 1 0.000522975 0.000528815 -0.000630044 58 1 -0.000214031 0.000370034 0.001464955 59 1 0.000560909 -0.000032177 0.000243108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504377 RMS 0.000288337 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 = 0.16695 NET REACTION COORDINATE UP TO THIS POINT = 32.98145 # 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 -0.501012 -2.743679 -1.002467 2 6 0 -3.091678 0.477084 0.604326 3 6 0 -3.335428 -0.835163 0.748502 4 6 0 -2.616596 -1.614162 1.823707 5 6 0 -1.710272 -2.733744 1.267100 6 6 0 -0.782879 -2.208095 0.206416 7 1 0 -2.405840 0.938634 1.315941 8 1 0 -2.010229 -0.926133 2.422657 9 1 0 -3.337765 -2.075654 2.509540 10 1 0 -1.149749 -3.159872 2.111856 11 1 0 -2.322837 -3.549043 0.875298 12 1 0 -0.395026 -1.204955 0.397344 13 6 0 0.331088 -1.991322 -2.006625 14 1 0 1.169573 -2.590192 -2.378636 15 1 0 -0.278551 -1.751744 -2.884138 16 1 0 0.718866 -1.052181 -1.606600 17 6 0 -1.017351 -4.069353 -1.484501 18 1 0 -1.673175 -3.920839 -2.349934 19 1 0 -0.197601 -4.704457 -1.837250 20 1 0 -1.574570 -4.622755 -0.729859 21 6 0 -4.297078 -1.627178 -0.091405 22 1 0 -5.035208 -2.129610 0.543953 23 1 0 -4.845685 -1.011391 -0.803199 24 1 0 -3.783757 -2.412703 -0.658778 25 6 0 -3.639508 1.417621 -0.424516 26 1 0 -4.131971 0.871738 -1.232985 27 1 0 -4.410789 2.054188 0.027610 28 6 0 -2.542753 2.318151 -1.036171 29 1 0 -1.731672 1.684437 -1.405463 30 1 0 -2.967698 2.821033 -1.912989 31 6 0 -0.856210 3.320047 0.564292 32 1 0 -0.611355 4.160366 1.215538 33 6 0 -2.025348 3.377580 -0.093421 34 6 0 -2.929721 4.568335 0.075713 35 1 0 -3.938794 4.267809 0.376740 36 1 0 -2.550931 5.266424 0.824483 37 1 0 -3.033640 5.108609 -0.872276 38 6 0 0.190028 2.244659 0.537178 39 1 0 0.271629 1.813045 1.544693 40 1 0 -0.094479 1.424556 -0.128419 41 6 0 1.567744 2.794726 0.112019 42 1 0 1.538163 3.040349 -0.952961 43 1 0 1.742645 3.738010 0.644499 44 6 0 2.721470 1.869311 0.404854 45 6 0 3.329684 1.203877 -0.596755 46 1 0 2.954073 1.332914 -1.608906 47 6 0 3.149897 1.817889 1.843509 48 1 0 3.638733 2.757911 2.120690 49 1 0 2.281707 1.720363 2.501196 50 1 0 3.839216 1.005292 2.075273 51 6 0 4.552803 0.389388 -0.470944 52 1 0 5.283597 0.611563 -1.247211 53 1 0 5.030395 0.429341 0.503732 54 17 0 4.256603 -1.434883 -0.764439 55 7 0 2.073815 -3.081244 0.864318 56 1 0 2.350977 -4.043285 0.678067 57 1 0 2.748870 -2.436644 0.397860 58 1 0 2.085158 -2.918104 1.871874 59 1 0 1.099887 -2.907050 0.487275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2272116 0.1683197 0.1107284 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.1947226404 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000077 -0.000008 0.000021 Rot= 1.000000 0.000011 0.000015 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97817773 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95860918D+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 0.000214532 -0.000286168 -0.000492661 2 6 0.000070514 -0.000076430 0.000116736 3 6 -0.000066836 0.000314703 0.000163575 4 6 0.000009638 -0.000034679 -0.000000705 5 6 -0.000175456 -0.000162621 0.000045035 6 6 0.000147103 -0.000090164 -0.000312511 7 1 -0.000159006 -0.000211456 -0.000258105 8 1 0.000002226 0.000001467 -0.000009132 9 1 -0.000011985 -0.000014198 0.000010040 10 1 0.000020563 -0.000021247 0.000011681 11 1 0.000050506 0.000028102 0.000014197 12 1 0.000124228 0.000395575 0.000069805 13 6 -0.000563863 0.000155752 0.000736559 14 1 0.000301959 -0.000231603 0.000007784 15 1 -0.000184434 -0.000012222 -0.000183337 16 1 0.000150479 0.000096282 -0.000018139 17 6 -0.000323941 -0.000059485 -0.000341303 18 1 0.000228474 0.000045806 0.000325957 19 1 0.000227552 -0.000084979 -0.000092625 20 1 -0.000153265 -0.000050058 0.000191072 21 6 0.000129925 -0.000154775 -0.000306881 22 1 0.000144073 0.000009802 0.000126008 23 1 0.000071956 0.000076064 -0.000081313 24 1 -0.000239320 0.000136042 0.000106446 25 6 -0.000085156 -0.000051030 -0.000003267 26 1 0.000012720 -0.000019873 0.000026127 27 1 -0.000029380 0.000022824 0.000012483 28 6 -0.000093362 0.000495872 0.000106700 29 1 0.000234913 -0.000268081 -0.000150413 30 1 0.000082646 -0.000030028 0.000069701 31 6 -0.000117102 0.000158779 0.000126842 32 1 -0.000147839 -0.000230056 -0.000204329 33 6 0.000300605 -0.000046093 0.000119507 34 6 0.000055944 0.000008902 -0.000087134 35 1 -0.000000584 0.000117720 0.000051442 36 1 0.000066081 -0.000011409 -0.000053791 37 1 -0.000147101 -0.000086121 0.000124021 38 6 -0.000114466 -0.000048579 0.000027793 39 1 -0.000041360 0.000020932 -0.000060247 40 1 0.000028977 0.000055993 0.000083784 41 6 0.000029157 -0.000010097 -0.000007633 42 1 0.000003732 -0.000014834 0.000005023 43 1 0.000002832 0.000022138 0.000006446 44 6 -0.000014433 0.000059616 0.000167056 45 6 0.000082359 -0.000088511 -0.000094016 46 1 0.000003841 0.000012150 -0.000057786 47 6 -0.000117444 -0.000016610 -0.000127595 48 1 0.000085720 0.000241857 0.000009855 49 1 -0.000129271 0.000000325 0.000103314 50 1 0.000115590 -0.000174804 -0.000018014 51 6 0.000047667 0.000051939 -0.000230396 52 1 -0.000101952 -0.000085823 0.000092296 53 1 0.000027391 0.000014046 0.000100013 54 17 -0.000128057 0.000023643 0.000005309 55 7 0.000917969 0.001896817 0.001207760 56 1 0.000169879 -0.000679750 0.000136818 57 1 -0.000614425 -0.000614382 0.000708602 58 1 0.000214633 -0.000419618 -0.001769654 59 1 -0.000616348 -0.000077366 -0.000254798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896817 RMS 0.000296839 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 = 0.16449 NET REACTION COORDINATE UP TO THIS POINT = 33.14594 # 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 -0.500724 -2.747005 -1.003642 2 6 0 -3.091527 0.476980 0.602883 3 6 0 -3.335624 -0.834591 0.747751 4 6 0 -2.616677 -1.614588 1.822491 5 6 0 -1.710335 -2.734466 1.266283 6 6 0 -0.782529 -2.209178 0.204763 7 1 0 -2.403797 0.936413 1.312031 8 1 0 -2.010526 -0.926720 2.421823 9 1 0 -3.338370 -2.076084 2.507881 10 1 0 -1.149925 -3.160350 2.111201 11 1 0 -2.322459 -3.549944 0.874673 12 1 0 -0.396854 -1.202947 0.393518 13 6 0 0.329828 -1.993353 -2.006117 14 1 0 1.170848 -2.592792 -2.375535 15 1 0 -0.278914 -1.756348 -2.885809 16 1 0 0.717758 -1.053808 -1.607542 17 6 0 -1.017137 -4.073260 -1.483776 18 1 0 -1.671483 -3.923625 -2.347976 19 1 0 -0.196359 -4.709086 -1.835324 20 1 0 -1.574919 -4.624992 -0.727014 21 6 0 -4.297535 -1.625927 -0.092221 22 1 0 -5.036016 -2.125158 0.544830 23 1 0 -4.843512 -1.010277 -0.806148 24 1 0 -3.786666 -2.413670 -0.656479 25 6 0 -3.639144 1.418841 -0.425292 26 1 0 -4.131488 0.873704 -1.234318 27 1 0 -4.410085 2.056059 0.027118 28 6 0 -2.540943 2.319405 -1.036055 29 1 0 -1.729997 1.684016 -1.405709 30 1 0 -2.964553 2.822896 -1.912859 31 6 0 -0.856054 3.319782 0.565784 32 1 0 -0.613672 4.158638 1.217532 33 6 0 -2.023892 3.377884 -0.093059 34 6 0 -2.928356 4.568484 0.077878 35 1 0 -3.930539 4.271330 0.401991 36 1 0 -2.536478 5.275723 0.810569 37 1 0 -3.052909 5.097157 -0.872815 38 6 0 0.189817 2.244397 0.539086 39 1 0 0.271892 1.813731 1.546839 40 1 0 -0.095309 1.423703 -0.125286 41 6 0 1.567407 2.793758 0.111961 42 1 0 1.536690 3.037009 -0.953533 43 1 0 1.742272 3.738369 0.642136 44 6 0 2.722065 1.869419 0.405185 45 6 0 3.330569 1.204644 -0.597201 46 1 0 2.954122 1.334460 -1.609175 47 6 0 3.148762 1.818442 1.844053 48 1 0 3.602969 2.773956 2.131664 49 1 0 2.281515 1.684147 2.498505 50 1 0 3.866182 1.027559 2.069741 51 6 0 4.553578 0.389676 -0.474168 52 1 0 5.280898 0.609500 -1.253656 53 1 0 5.035068 0.430785 0.498738 54 17 0 4.255095 -1.434689 -0.764065 55 7 0 2.073742 -3.075926 0.866260 56 1 0 2.355454 -4.039467 0.681694 57 1 0 2.747101 -2.430778 0.406343 58 1 0 2.084980 -2.918444 1.870207 59 1 0 1.097024 -2.906376 0.487015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2271551 0.1683705 0.1107335 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.2469905235 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000004 -0.000008 0.000050 Rot= 1.000000 0.000012 -0.000009 -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) = -1298.97817751 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 0.95193830D+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 -0.000106912 0.000283302 0.000626487 2 6 -0.000120914 0.000213939 -0.000383345 3 6 -0.000010314 -0.000307211 -0.000127745 4 6 -0.000066513 0.000054002 -0.000042955 5 6 0.000102471 0.000148770 -0.000122794 6 6 0.000074484 0.000391757 -0.000014014 7 1 0.000284977 0.000284440 0.000378831 8 1 0.000021228 -0.000017683 0.000014140 9 1 0.000037104 0.000011877 0.000007684 10 1 0.000028286 -0.000001954 0.000022097 11 1 -0.000047873 -0.000030848 -0.000023782 12 1 -0.000196353 -0.000714754 -0.000115207 13 6 0.000433022 -0.000546173 -0.000620446 14 1 -0.000334716 0.000287377 0.000047249 15 1 0.000130282 -0.000062724 0.000156145 16 1 -0.000060029 0.000159651 0.000110282 17 6 0.000585266 -0.000436447 0.000766262 18 1 -0.000441238 -0.000056159 -0.000537847 19 1 -0.000263459 0.000151126 0.000029774 20 1 0.000161473 0.000192308 -0.000355550 21 6 -0.000170687 0.000256647 0.000189168 22 1 -0.000180749 -0.000039192 0.000033987 23 1 -0.000034359 0.000036163 0.000008190 24 1 0.000209087 -0.000339302 -0.000260535 25 6 0.000068057 0.000079548 0.000017519 26 1 -0.000017096 0.000017734 0.000013659 27 1 0.000083774 -0.000126480 -0.000050614 28 6 0.000045629 -0.000306886 -0.000130208 29 1 -0.000168810 0.000149664 0.000109741 30 1 -0.000025204 -0.000033691 -0.000057418 31 6 0.000068591 -0.000419514 -0.000116299 32 1 0.000245513 0.000437021 0.000304653 33 6 -0.000292406 0.000123584 -0.000045641 34 6 0.000358429 -0.000199361 0.000259379 35 1 -0.000389737 -0.000226728 0.000229586 36 1 0.000096631 0.000182329 0.000164374 37 1 -0.000004440 0.000229823 -0.000547419 38 6 0.000049099 -0.000067048 0.000062787 39 1 -0.000019965 0.000046226 0.000001296 40 1 -0.000002576 0.000001741 0.000005061 41 6 -0.000065286 -0.000039640 -0.000008540 42 1 -0.000000810 0.000002502 0.000006035 43 1 0.000010805 -0.000023362 -0.000008144 44 6 0.000102317 0.000003181 -0.000136353 45 6 -0.000112984 0.000144660 0.000074047 46 1 0.000010060 -0.000008937 0.000087284 47 6 0.000081794 0.000090104 0.000406374 48 1 -0.000151229 -0.000565927 -0.000136180 49 1 0.000458876 0.000081861 -0.000235649 50 1 -0.000359843 0.000350514 -0.000050899 51 6 -0.000037600 -0.000057708 0.000011007 52 1 0.000150680 0.000068077 -0.000074124 53 1 -0.000027670 -0.000000231 -0.000026422 54 17 -0.000096176 0.000087407 0.000051314 55 7 -0.000922379 -0.002526892 -0.001316963 56 1 -0.000311732 0.001260979 -0.000100112 57 1 0.000726039 0.000711970 -0.000850356 58 1 -0.000229536 0.000575183 0.002070252 59 1 0.000645623 0.000039387 0.000230896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526892 RMS 0.000382511 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 = 0.17003 NET REACTION COORDINATE UP TO THIS POINT = 33.31597 # 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 -0.500365 -2.747263 -1.002737 2 6 0 -3.091831 0.477917 0.603079 3 6 0 -3.335796 -0.834326 0.746723 4 6 0 -2.617164 -1.614192 1.821757 5 6 0 -1.710995 -2.734229 1.265463 6 6 0 -0.783265 -2.209311 0.204576 7 1 0 -2.405546 0.938467 1.315083 8 1 0 -2.010346 -0.926612 2.420808 9 1 0 -3.338388 -2.075438 2.507699 10 1 0 -1.150699 -3.160573 2.110321 11 1 0 -2.323475 -3.549415 0.873538 12 1 0 -0.396336 -1.206989 0.394019 13 6 0 0.329997 -1.994379 -2.006494 14 1 0 1.172773 -2.590220 -2.374214 15 1 0 -0.279465 -1.761906 -2.886789 16 1 0 0.712572 -1.051061 -1.608808 17 6 0 -1.013809 -4.075483 -1.482757 18 1 0 -1.669063 -3.930960 -2.350668 19 1 0 -0.192432 -4.709717 -1.832665 20 1 0 -1.572407 -4.627751 -0.728493 21 6 0 -4.297712 -1.624413 -0.094740 22 1 0 -5.037931 -2.123472 0.540690 23 1 0 -4.841641 -1.006355 -0.808761 24 1 0 -3.787050 -2.412557 -0.661624 25 6 0 -3.639316 1.419100 -0.425273 26 1 0 -4.130965 0.873604 -1.234365 27 1 0 -4.411043 2.054957 0.026072 28 6 0 -2.541249 2.318986 -1.035331 29 1 0 -1.729795 1.683724 -1.401887 30 1 0 -2.962871 2.820881 -1.913919 31 6 0 -0.855272 3.320846 0.564563 32 1 0 -0.607544 4.163185 1.213157 33 6 0 -2.024292 3.379104 -0.093290 34 6 0 -2.928603 4.569381 0.080300 35 1 0 -3.917868 4.274567 0.448875 36 1 0 -2.513877 5.295198 0.783112 37 1 0 -3.090063 5.076056 -0.878506 38 6 0 0.189403 2.244269 0.540974 39 1 0 0.271017 1.818401 1.550630 40 1 0 -0.096236 1.421052 -0.119682 41 6 0 1.566537 2.792488 0.111569 42 1 0 1.534568 3.033701 -0.954331 43 1 0 1.741989 3.738062 0.639707 44 6 0 2.721960 1.869319 0.404915 45 6 0 3.330497 1.205028 -0.597385 46 1 0 2.953556 1.334421 -1.609044 47 6 0 3.149864 1.818062 1.843259 48 1 0 3.594098 2.776060 2.132767 49 1 0 2.286898 1.671741 2.498814 50 1 0 3.875801 1.035271 2.064932 51 6 0 4.553584 0.390021 -0.474485 52 1 0 5.281844 0.609417 -1.253971 53 1 0 5.035000 0.431333 0.498538 54 17 0 4.254267 -1.434350 -0.763764 55 7 0 2.074480 -3.078086 0.867141 56 1 0 2.352118 -4.039420 0.684936 57 1 0 2.748725 -2.433999 0.397531 58 1 0 2.084802 -2.908918 1.874613 59 1 0 1.100288 -2.907021 0.488700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2271298 0.1683700 0.1107196 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.1624494973 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000061 -0.000004 -0.000005 Rot= 1.000000 0.000011 -0.000017 -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) = -1298.97816513 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 0.10139043D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007476 -0.000581505 -0.000439277 2 6 0.000153042 -0.000073759 0.000336457 3 6 0.000136209 0.000171957 -0.000023936 4 6 0.000018713 -0.000052033 -0.000069436 5 6 -0.000148110 -0.000086920 0.000049054 6 6 -0.000386306 -0.001032968 -0.000055028 7 1 -0.000238211 -0.000169506 -0.000300547 8 1 -0.000034430 0.000024795 -0.000013720 9 1 -0.000031790 -0.000006979 -0.000003327 10 1 -0.000015276 0.000007098 0.000016816 11 1 -0.000008626 -0.000005657 0.000006251 12 1 0.000365229 0.001207873 0.000173589 13 6 -0.000207633 0.000611159 0.000134332 14 1 0.000228202 -0.000157849 -0.000041918 15 1 0.000133090 0.000012523 0.000089216 16 1 -0.000126954 -0.000429211 -0.000243799 17 6 -0.000779138 0.000428227 -0.000868718 18 1 0.000685512 0.000095302 0.000852109 19 1 0.000320770 -0.000177151 -0.000067224 20 1 -0.000078323 -0.000102289 0.000332109 21 6 0.000197639 -0.000143383 -0.000507698 22 1 -0.000047813 -0.000005334 -0.000027483 23 1 0.000000416 -0.000171807 0.000212286 24 1 -0.000193964 0.000316750 0.000371389 25 6 0.000055411 -0.000130388 -0.000105864 26 1 0.000008476 -0.000046491 -0.000035364 27 1 -0.000162642 0.000227040 0.000122855 28 6 0.000010035 0.000220812 0.000222052 29 1 0.000167666 -0.000142668 -0.000083407 30 1 -0.000048446 0.000036686 -0.000020952 31 6 0.000062346 0.000666344 0.000190982 32 1 -0.000340352 -0.000543527 -0.000422452 33 6 0.000264719 0.000031955 0.000099735 34 6 -0.000267441 0.000296590 0.000169488 35 1 0.000446810 0.000083647 -0.000265878 36 1 -0.000253131 -0.000228718 -0.000231207 37 1 0.000104487 -0.000226651 0.000425180 38 6 0.000007415 0.000134353 0.000129962 39 1 0.000054211 -0.000052246 0.000060074 40 1 -0.000046140 -0.000084573 -0.000101329 41 6 0.000008878 -0.000077838 -0.000016142 42 1 0.000005750 0.000012013 -0.000009441 43 1 -0.000012072 0.000018892 0.000003011 44 6 -0.000074467 -0.000002036 0.000067327 45 6 0.000133276 -0.000055514 -0.000126098 46 1 0.000000916 -0.000002057 -0.000034366 47 6 0.000094636 -0.000088041 -0.000237550 48 1 0.000175402 0.000251213 0.000133820 49 1 -0.000288248 0.000062140 0.000099542 50 1 0.000055057 -0.000155675 0.000081865 51 6 0.000154164 0.000108151 -0.000100881 52 1 -0.000154477 -0.000031193 0.000121884 53 1 -0.000044502 -0.000047886 -0.000097812 54 17 -0.000064538 -0.000017576 -0.000020981 55 7 0.000451379 0.003360573 0.001712900 56 1 0.000557204 -0.001703189 0.000118381 57 1 -0.000806484 -0.000825016 0.000910261 58 1 0.000258913 -0.000705370 -0.002510627 59 1 -0.000448983 -0.000023090 -0.000160465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003360573 RMS 0.000463582 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 = 0.16771 NET REACTION COORDINATE UP TO THIS POINT = 33.48368 # 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 -0.500279 -2.750078 -1.003887 2 6 0 -3.092983 0.478068 0.602929 3 6 0 -3.336282 -0.834231 0.745417 4 6 0 -2.618297 -1.614248 1.820456 5 6 0 -1.712765 -2.734870 1.264874 6 6 0 -0.784603 -2.211074 0.203374 7 1 0 -2.407741 0.938779 1.315133 8 1 0 -2.011778 -0.926556 2.419593 9 1 0 -3.340395 -2.074858 2.505908 10 1 0 -1.152889 -3.160760 2.110107 11 1 0 -2.325712 -3.550108 0.873575 12 1 0 -0.400751 -1.202587 0.390065 13 6 0 0.332181 -1.998784 -2.008316 14 1 0 1.176191 -2.596452 -2.372287 15 1 0 -0.273621 -1.767331 -2.890890 16 1 0 0.714198 -1.056120 -1.612143 17 6 0 -1.014881 -4.076747 -1.482850 18 1 0 -1.665505 -3.928476 -2.349054 19 1 0 -0.192661 -4.713274 -1.830012 20 1 0 -1.574886 -4.626841 -0.727105 21 6 0 -4.297542 -1.625368 -0.095598 22 1 0 -5.038641 -2.123793 0.539448 23 1 0 -4.842588 -1.010423 -0.810642 24 1 0 -3.785695 -2.413809 -0.657741 25 6 0 -3.639534 1.420047 -0.425406 26 1 0 -4.131224 0.875213 -1.235074 27 1 0 -4.410598 2.058115 0.026287 28 6 0 -2.539550 2.319012 -1.034117 29 1 0 -1.727883 1.682315 -1.399460 30 1 0 -2.960077 2.820488 -1.913722 31 6 0 -0.854011 3.323224 0.564734 32 1 0 -0.610402 4.164937 1.211706 33 6 0 -2.022802 3.379706 -0.092765 34 6 0 -2.929772 4.567494 0.082981 35 1 0 -3.906241 4.271412 0.485030 36 1 0 -2.501273 5.309896 0.760481 37 1 0 -3.121882 5.053881 -0.881325 38 6 0 0.190146 2.246058 0.543504 39 1 0 0.272645 1.822263 1.554209 40 1 0 -0.097178 1.421313 -0.115368 41 6 0 1.567167 2.792354 0.111560 42 1 0 1.533975 3.032160 -0.954655 43 1 0 1.743560 3.738737 0.638072 44 6 0 2.722562 1.869212 0.404768 45 6 0 3.331062 1.205493 -0.597982 46 1 0 2.953422 1.334907 -1.609349 47 6 0 3.151254 1.818065 1.843132 48 1 0 3.611959 2.769047 2.128746 49 1 0 2.286682 1.689831 2.499450 50 1 0 3.863421 1.024621 2.068465 51 6 0 4.554157 0.390651 -0.475761 52 1 0 5.281098 0.609878 -1.255915 53 1 0 5.036332 0.431788 0.496527 54 17 0 4.254298 -1.433965 -0.764062 55 7 0 2.072195 -3.072276 0.869499 56 1 0 2.355562 -4.038044 0.692602 57 1 0 2.746118 -2.430308 0.405581 58 1 0 2.083198 -2.908398 1.872097 59 1 0 1.096544 -2.905171 0.489370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2270544 0.1683616 0.1106978 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2030.0674818260 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000030 -0.000062 0.000108 Rot= 1.000000 0.000028 -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) = -1298.97815163 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10260264D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202271 0.000413375 0.000143623 2 6 -0.000096115 0.000121435 0.000000245 3 6 -0.000101213 0.000135605 0.000077321 4 6 -0.000042936 0.000009554 0.000021371 5 6 -0.000038728 -0.000050293 -0.000113948 6 6 0.000564012 0.001423838 -0.000246557 7 1 0.000000397 -0.000115440 -0.000074127 8 1 0.000029016 -0.000017678 0.000018932 9 1 0.000008031 -0.000028026 0.000031075 10 1 0.000044308 -0.000034634 0.000017064 11 1 0.000026723 0.000011718 0.000016177 12 1 -0.000373229 -0.001364015 -0.000139119 13 6 -0.000124245 -0.000428839 0.000280611 14 1 -0.000115251 0.000071476 0.000088991 15 1 -0.000137665 -0.000064078 -0.000039444 16 1 0.000170241 0.000300924 0.000120644 17 6 0.000970747 -0.000728771 0.000980275 18 1 -0.000765082 -0.000054032 -0.000955837 19 1 -0.000322326 0.000149721 0.000003914 20 1 -0.000007387 0.000038461 -0.000187232 21 6 -0.000229196 0.000196418 0.000242779 22 1 0.000062534 0.000022260 0.000129671 23 1 0.000065142 0.000150695 -0.000129666 24 1 0.000162873 -0.000389243 -0.000376788 25 6 -0.000173446 0.000226034 0.000187714 26 1 -0.000004942 0.000025323 0.000049731 27 1 0.000179955 -0.000242918 -0.000163143 28 6 0.000106418 -0.000117952 -0.000090783 29 1 -0.000099561 0.000097623 0.000032505 30 1 0.000068152 -0.000026947 0.000065371 31 6 -0.000095572 -0.000560653 -0.000363038 32 1 0.000349955 0.000582865 0.000489176 33 6 -0.000174665 -0.000063252 -0.000163664 34 6 -0.000596996 0.000447736 -0.000014099 35 1 0.000673903 0.000344006 -0.000454360 36 1 -0.000414837 -0.000503409 -0.000368934 37 1 0.000180581 -0.000253621 0.000908849 38 6 -0.000018456 -0.000058292 -0.000001194 39 1 -0.000025972 0.000019370 -0.000073845 40 1 0.000093018 0.000144813 0.000117694 41 6 0.000018334 0.000036343 -0.000012739 42 1 0.000017267 0.000004626 0.000013150 43 1 0.000022020 0.000000075 0.000004908 44 6 0.000018269 0.000034510 0.000041752 45 6 -0.000015347 -0.000036915 -0.000008465 46 1 0.000009254 -0.000003720 -0.000053325 47 6 -0.000133565 0.000027891 -0.000485400 48 1 0.000246056 0.000532042 0.000051110 49 1 -0.000517479 -0.000029558 0.000302096 50 1 0.000387793 -0.000533429 0.000070946 51 6 -0.000072976 -0.000101359 -0.000129778 52 1 0.000080671 0.000023242 -0.000048873 53 1 0.000044278 0.000030075 0.000132419 54 17 -0.000049336 0.000084722 0.000009651 55 7 0.000121904 -0.003594034 -0.001450722 56 1 -0.000737203 0.002188967 -0.000085093 57 1 0.000633755 0.000732732 -0.000746624 58 1 -0.000234417 0.000754146 0.002354840 59 1 0.000160266 0.000018483 -0.000027805 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594034 RMS 0.000497491 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 = 0.16236 NET REACTION COORDINATE UP TO THIS POINT = 33.64604 # 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 -0.500426 -2.750300 -1.004760 2 6 0 -3.094144 0.478236 0.603323 3 6 0 -3.337508 -0.833803 0.745870 4 6 0 -2.618962 -1.614990 1.820111 5 6 0 -1.712965 -2.734829 1.262959 6 6 0 -0.785670 -2.209126 0.201304 7 1 0 -2.407010 0.936414 1.313722 8 1 0 -2.012568 -0.927883 2.420120 9 1 0 -3.340779 -2.076867 2.505193 10 1 0 -1.151960 -3.161180 2.107511 11 1 0 -2.325751 -3.550110 0.871750 12 1 0 -0.400115 -1.206674 0.389677 13 6 0 0.331621 -1.999340 -2.007826 14 1 0 1.177168 -2.596977 -2.368877 15 1 0 -0.273465 -1.771176 -2.892522 16 1 0 0.712187 -1.054792 -1.612849 17 6 0 -1.012590 -4.080684 -1.481477 18 1 0 -1.664563 -3.938252 -2.352472 19 1 0 -0.191144 -4.717488 -1.826711 20 1 0 -1.573272 -4.630212 -0.726105 21 6 0 -4.298179 -1.624397 -0.096706 22 1 0 -5.037716 -2.125009 0.538158 23 1 0 -4.842533 -1.006846 -0.810343 24 1 0 -3.785829 -2.411305 -0.663352 25 6 0 -3.639128 1.420330 -0.425711 26 1 0 -4.128869 0.874858 -1.235897 27 1 0 -4.411372 2.057330 0.022842 28 6 0 -2.537921 2.318649 -1.033157 29 1 0 -1.725791 1.682023 -1.396236 30 1 0 -2.956107 2.819720 -1.913863 31 6 0 -0.853288 3.324393 0.564886 32 1 0 -0.607012 4.167655 1.212088 33 6 0 -2.022682 3.379971 -0.092039 34 6 0 -2.932373 4.565491 0.084883 35 1 0 -3.904307 4.266854 0.491779 36 1 0 -2.505251 5.310632 0.757693 37 1 0 -3.131805 5.048063 -0.877800 38 6 0 0.191500 2.247911 0.544280 39 1 0 0.274327 1.825866 1.555558 40 1 0 -0.094521 1.422145 -0.112690 41 6 0 1.568534 2.793611 0.111420 42 1 0 1.535247 3.033577 -0.954746 43 1 0 1.746656 3.739720 0.638090 44 6 0 2.722825 1.869050 0.404128 45 6 0 3.331130 1.205402 -0.598836 46 1 0 2.954521 1.335673 -1.610590 47 6 0 3.151951 1.817814 1.842715 48 1 0 3.651798 2.753881 2.116309 49 1 0 2.282765 1.732389 2.501575 50 1 0 3.832831 0.997785 2.076259 51 6 0 4.554111 0.390448 -0.476101 52 1 0 5.281709 0.610090 -1.255787 53 1 0 5.035576 0.431906 0.496795 54 17 0 4.253889 -1.433839 -0.764193 55 7 0 2.071791 -3.072029 0.871399 56 1 0 2.355755 -4.032095 0.695138 57 1 0 2.743894 -2.427014 0.402996 58 1 0 2.077694 -2.896649 1.877742 59 1 0 1.097459 -2.905859 0.486914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2270224 0.1683578 0.1106813 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.9826536279 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000067 -0.000033 -0.000002 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) = -1298.97815619 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 0.11023159D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287484 -0.000437809 0.000327619 2 6 -0.000129432 -0.000035921 -0.000327643 3 6 -0.000052662 -0.000425453 -0.000127461 4 6 -0.000075366 -0.000009354 -0.000002679 5 6 -0.000022136 0.000189858 0.000007955 6 6 -0.000518289 -0.002010900 -0.000377216 7 1 0.000306094 0.000365664 0.000434165 8 1 0.000003893 -0.000006492 0.000004597 9 1 0.000041374 0.000033205 -0.000019284 10 1 -0.000039609 0.000036646 -0.000054706 11 1 0.000031103 0.000016351 -0.000049823 12 1 0.000448941 0.001524635 0.000166154 13 6 0.000262314 -0.000141090 -0.000538833 14 1 -0.000147020 0.000224905 -0.000005353 15 1 0.000165507 -0.000058108 0.000248496 16 1 -0.000057901 -0.000092412 -0.000040929 17 6 -0.000829539 0.000521713 -0.000798536 18 1 0.000654110 -0.000010943 0.001046900 19 1 0.000408254 -0.000033780 -0.000038736 20 1 -0.000029249 0.000109201 0.000031180 21 6 0.000275442 -0.000100708 -0.000260253 22 1 -0.000107192 -0.000021867 -0.000015228 23 1 -0.000101543 -0.000040728 0.000059855 24 1 -0.000159818 0.000229364 0.000257658 25 6 0.000209640 -0.000200271 -0.000174262 26 1 -0.000036768 -0.000034013 -0.000083949 27 1 -0.000188185 0.000195286 0.000195523 28 6 -0.000041942 -0.000047855 0.000097106 29 1 0.000078650 -0.000101582 -0.000055153 30 1 -0.000048973 -0.000003219 -0.000035426 31 6 0.000180043 0.000505691 0.000227772 32 1 -0.000200104 -0.000317120 -0.000270880 33 6 0.000151430 0.000030995 0.000118085 34 6 -0.000130631 -0.000352665 0.000014142 35 1 -0.000233935 0.000032864 -0.000045195 36 1 0.000154756 0.000109822 0.000285014 37 1 0.000097757 0.000215841 -0.000162321 38 6 0.000183734 0.000217227 0.000130563 39 1 -0.000001294 -0.000046851 0.000010603 40 1 -0.000105741 -0.000171323 -0.000184050 41 6 0.000070038 0.000099144 -0.000003963 42 1 -0.000012436 0.000014462 0.000015243 43 1 -0.000034428 -0.000027574 0.000002065 44 6 -0.000003190 0.000019742 -0.000011684 45 6 -0.000060071 0.000016329 -0.000064550 46 1 -0.000018920 -0.000011700 0.000040252 47 6 0.000036642 -0.000028941 0.000087233 48 1 -0.000097830 -0.000132193 -0.000084286 49 1 0.000224607 -0.000030681 -0.000081363 50 1 -0.000086400 0.000135777 -0.000074824 51 6 -0.000012855 0.000027590 0.000076987 52 1 0.000003820 -0.000038001 0.000036130 53 1 -0.000009966 0.000022419 0.000042951 54 17 -0.000064541 -0.000017228 -0.000022006 55 7 -0.000734255 0.003758038 0.001740609 56 1 0.000602255 -0.002094551 0.000067465 57 1 -0.000190138 -0.000473136 0.000340645 58 1 0.000086344 -0.000872727 -0.002388919 59 1 0.000193096 -0.000225575 0.000286542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758038 RMS 0.000495517 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 = 0.16336 NET REACTION COORDINATE UP TO THIS POINT = 33.80940 # 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 -0.500260 -2.752601 -1.003786 2 6 0 -3.093765 0.478174 0.603528 3 6 0 -3.336984 -0.834537 0.744720 4 6 0 -2.619435 -1.614945 1.819759 5 6 0 -1.713849 -2.734967 1.263163 6 6 0 -0.785410 -2.212375 0.201761 7 1 0 -2.410474 0.939931 1.319221 8 1 0 -2.012924 -0.927937 2.419721 9 1 0 -3.341329 -2.076582 2.504725 10 1 0 -1.154182 -3.162281 2.107685 11 1 0 -2.326765 -3.549545 0.870704 12 1 0 -0.403180 -1.202065 0.386462 13 6 0 0.331547 -2.001431 -2.008682 14 1 0 1.176607 -2.596307 -2.372125 15 1 0 -0.275880 -1.773476 -2.891155 16 1 0 0.711305 -1.055830 -1.614183 17 6 0 -1.012294 -4.080691 -1.481717 18 1 0 -1.662925 -3.936273 -2.348440 19 1 0 -0.187358 -4.715583 -1.826216 20 1 0 -1.572919 -4.630774 -0.726748 21 6 0 -4.297758 -1.624093 -0.097928 22 1 0 -5.036292 -2.126433 0.536918 23 1 0 -4.845144 -1.006284 -0.809467 24 1 0 -3.786169 -2.409306 -0.665541 25 6 0 -3.638990 1.420001 -0.425554 26 1 0 -4.129570 0.875193 -1.235969 27 1 0 -4.410846 2.057705 0.025062 28 6 0 -2.538031 2.318572 -1.032817 29 1 0 -1.725987 1.681687 -1.396472 30 1 0 -2.956590 2.820137 -1.913205 31 6 0 -0.852966 3.325249 0.565155 32 1 0 -0.608069 4.167763 1.212526 33 6 0 -2.022885 3.379722 -0.091044 34 6 0 -2.932703 4.565564 0.086300 35 1 0 -3.915448 4.266275 0.463917 36 1 0 -2.517700 5.295752 0.782823 37 1 0 -3.106741 5.068022 -0.870433 38 6 0 0.192062 2.248725 0.543113 39 1 0 0.274604 1.824061 1.553391 40 1 0 -0.094612 1.424157 -0.116202 41 6 0 1.569061 2.795021 0.111549 42 1 0 1.536159 3.037498 -0.954041 43 1 0 1.747202 3.739755 0.640628 44 6 0 2.722187 1.869121 0.403268 45 6 0 3.330368 1.205313 -0.599623 46 1 0 2.954370 1.335362 -1.611535 47 6 0 3.153195 1.817397 1.841340 48 1 0 3.684823 2.739967 2.103521 49 1 0 2.284123 1.765831 2.504313 50 1 0 3.808626 0.977168 2.079122 51 6 0 4.553282 0.390514 -0.474416 52 1 0 5.283347 0.610097 -1.251703 53 1 0 5.031682 0.432135 0.500180 54 17 0 4.253784 -1.433756 -0.764370 55 7 0 2.071470 -3.067902 0.872151 56 1 0 2.352650 -4.035624 0.700746 57 1 0 2.746877 -2.429045 0.402462 58 1 0 2.081795 -2.899150 1.873544 59 1 0 1.096492 -2.903338 0.492553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2269944 0.1683731 0.1106748 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.9909656346 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000010 0.000061 0.000053 Rot= 1.000000 -0.000011 0.000010 0.000018 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97815881 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 0.11195757D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423623 0.000137940 -0.000541426 2 6 0.000327890 0.000256969 0.000684191 3 6 0.000148492 0.000564173 0.000193297 4 6 0.000011289 -0.000090820 -0.000056208 5 6 -0.000097076 -0.000247092 -0.000077013 6 6 0.000447428 0.002428693 0.000467533 7 1 -0.000528037 -0.000564523 -0.000804225 8 1 -0.000007981 0.000016799 -0.000023868 9 1 -0.000023312 -0.000011566 0.000016632 10 1 0.000045966 -0.000042331 0.000116584 11 1 -0.000077839 -0.000059652 0.000061723 12 1 -0.000481409 -0.001838775 -0.000164509 13 6 -0.000423824 0.000557188 0.000462844 14 1 0.000277047 -0.000312974 -0.000031942 15 1 -0.000009653 0.000022490 -0.000074451 16 1 -0.000128216 -0.000360390 -0.000110338 17 6 0.001130769 -0.000828213 0.000963023 18 1 -0.000627947 0.000093887 -0.001104969 19 1 -0.000556953 0.000143849 -0.000005152 20 1 0.000052540 -0.000050727 0.000058519 21 6 -0.000281534 0.000165133 -0.000153521 22 1 -0.000015756 0.000004333 0.000059166 23 1 0.000147170 -0.000088731 0.000131883 24 1 0.000125932 -0.000239475 -0.000181028 25 6 -0.000168107 0.000197435 0.000142594 26 1 0.000032878 0.000021620 0.000077797 27 1 0.000168529 -0.000175227 -0.000146528 28 6 0.000095755 0.000057003 -0.000005705 29 1 -0.000030947 0.000062371 -0.000012030 30 1 -0.000019960 -0.000010375 -0.000000099 31 6 -0.000066911 -0.000119449 -0.000020313 32 1 -0.000012560 0.000027114 0.000060907 33 6 -0.000132269 0.000062205 0.000090639 34 6 0.000454853 -0.000237286 0.000324341 35 1 -0.000452446 -0.000272084 0.000140350 36 1 0.000122446 0.000149350 0.000223813 37 1 0.000072882 0.000256739 -0.000669355 38 6 -0.000076597 0.000014477 -0.000184862 39 1 -0.000004355 -0.000013793 -0.000011376 40 1 0.000067623 0.000138216 0.000104373 41 6 0.000046205 0.000105613 -0.000003588 42 1 0.000004621 0.000000628 0.000004287 43 1 0.000008516 0.000009896 0.000008246 44 6 -0.000049596 -0.000007387 -0.000105122 45 6 -0.000025068 -0.000022263 -0.000021880 46 1 0.000005125 -0.000001254 -0.000014794 47 6 0.000331126 0.000031343 0.000339155 48 1 -0.000329947 -0.000515959 -0.000020289 49 1 0.000462809 -0.000038593 -0.000297927 50 1 -0.000261978 0.000523607 -0.000033469 51 6 -0.000113809 0.000013056 0.000199928 52 1 0.000003281 0.000020456 -0.000016518 53 1 -0.000024700 -0.000039189 -0.000063113 54 17 0.000009489 -0.000032483 -0.000030779 55 7 0.001081743 -0.003740982 -0.002093882 56 1 -0.000688070 0.002436212 -0.000044784 57 1 -0.000061659 0.000205926 -0.000076589 58 1 -0.000008670 0.000967017 0.002653398 59 1 -0.000318841 0.000269855 -0.000383571 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740982 RMS 0.000563815 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 = 0.16786 NET REACTION COORDINATE UP TO THIS POINT = 33.97726 # 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 -0.499439 -2.752354 -1.004722 2 6 0 -3.093904 0.478184 0.603362 3 6 0 -3.337764 -0.833685 0.745817 4 6 0 -2.619416 -1.615485 1.819666 5 6 0 -1.714240 -2.735737 1.262473 6 6 0 -0.786334 -2.210045 0.201118 7 1 0 -2.405734 0.935448 1.311383 8 1 0 -2.012467 -0.928573 2.419278 9 1 0 -3.341284 -2.076577 2.505055 10 1 0 -1.153975 -3.162613 2.107241 11 1 0 -2.327682 -3.550556 0.870983 12 1 0 -0.401191 -1.207925 0.389442 13 6 0 0.331602 -2.001048 -2.008600 14 1 0 1.176583 -2.599469 -2.371690 15 1 0 -0.274541 -1.770319 -2.891406 16 1 0 0.713723 -1.059722 -1.611585 17 6 0 -1.010708 -4.082962 -1.479937 18 1 0 -1.662822 -3.940169 -2.350255 19 1 0 -0.189518 -4.718684 -1.826179 20 1 0 -1.570161 -4.632173 -0.722869 21 6 0 -4.298468 -1.624190 -0.097289 22 1 0 -5.036807 -2.127570 0.537024 23 1 0 -4.845276 -1.006746 -0.808508 24 1 0 -3.785426 -2.408832 -0.665552 25 6 0 -3.639187 1.420434 -0.425329 26 1 0 -4.130235 0.875657 -1.235366 27 1 0 -4.410682 2.057673 0.025339 28 6 0 -2.538552 2.319440 -1.033407 29 1 0 -1.726931 1.683420 -1.399513 30 1 0 -2.959102 2.821861 -1.912397 31 6 0 -0.854215 3.324465 0.566509 32 1 0 -0.613386 4.164527 1.217077 33 6 0 -2.023534 3.379041 -0.090163 34 6 0 -2.931613 4.565768 0.086034 35 1 0 -3.930777 4.264287 0.420493 36 1 0 -2.535189 5.275310 0.815971 37 1 0 -3.065959 5.093979 -0.865761 38 6 0 0.191875 2.249415 0.541620 39 1 0 0.274286 1.820594 1.550191 40 1 0 -0.094126 1.427453 -0.120894 41 6 0 1.569379 2.796679 0.112170 42 1 0 1.537283 3.041875 -0.952805 43 1 0 1.747540 3.739961 0.643917 44 6 0 2.721910 1.869571 0.402669 45 6 0 3.329552 1.205129 -0.600122 46 1 0 2.954023 1.334648 -1.612333 47 6 0 3.155518 1.817910 1.840095 48 1 0 3.692344 2.736489 2.099432 49 1 0 2.289713 1.772075 2.505221 50 1 0 3.806782 0.976399 2.077886 51 6 0 4.552184 0.390356 -0.473219 52 1 0 5.283855 0.610279 -1.248990 53 1 0 5.028696 0.431275 0.502186 54 17 0 4.253644 -1.433836 -0.764465 55 7 0 2.072041 -3.069970 0.872259 56 1 0 2.353956 -4.030839 0.696309 57 1 0 2.744891 -2.427259 0.404924 58 1 0 2.079698 -2.895051 1.878678 59 1 0 1.096937 -2.903498 0.488812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2269564 0.1683703 0.1106589 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.9319582318 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000092 -0.000031 -0.000026 Rot= 1.000000 -0.000009 0.000021 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) = -1298.97816629 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 0.11165683D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413787 -0.000007738 0.000860441 2 6 -0.000483697 -0.000392583 -0.001035016 3 6 -0.000217400 -0.000599081 -0.000239972 4 6 -0.000051236 0.000115203 -0.000012290 5 6 -0.000019300 0.000135932 -0.000053428 6 6 -0.000373588 -0.002566153 -0.000864306 7 1 0.000769439 0.000715429 0.001058911 8 1 0.000029179 -0.000005682 0.000042536 9 1 0.000002895 -0.000008556 0.000011940 10 1 -0.000008342 0.000022060 -0.000078453 11 1 0.000086787 0.000077849 -0.000042607 12 1 0.000504170 0.001839446 0.000171806 13 6 0.000475420 -0.001248829 -0.000441680 14 1 -0.000523544 0.000439845 0.000089518 15 1 0.000047644 -0.000022544 0.000059955 16 1 0.000283877 0.000853335 0.000153663 17 6 -0.001050086 0.000497704 -0.000453728 18 1 0.000381387 -0.000121992 0.000879675 19 1 0.000635763 -0.000264865 -0.000081339 20 1 0.000058564 0.000165880 -0.000277316 21 6 0.000176042 -0.000072345 0.000216240 22 1 0.000005307 0.000015518 0.000018169 23 1 -0.000141510 0.000164544 -0.000161923 24 1 -0.000035527 0.000038486 0.000065635 25 6 0.000086961 -0.000034384 -0.000062433 26 1 -0.000003875 0.000014478 0.000005522 27 1 -0.000012740 0.000025932 0.000002902 28 6 -0.000125315 0.000019340 -0.000049914 29 1 -0.000047036 0.000037245 0.000036321 30 1 0.000010027 0.000028729 -0.000006148 31 6 -0.000100958 -0.000564928 -0.000056165 32 1 0.000326035 0.000445579 0.000386137 33 6 -0.000249614 -0.000095337 -0.000029880 34 6 -0.000178580 0.000680964 0.000030246 35 1 0.000492320 0.000121548 -0.000194282 36 1 -0.000320790 -0.000260209 -0.000461935 37 1 0.000006008 -0.000331157 0.000583461 38 6 0.000098918 -0.000108695 -0.000163816 39 1 0.000020587 0.000031754 0.000010256 40 1 0.000046272 -0.000001998 0.000039390 41 6 -0.000003531 0.000140711 0.000104937 42 1 0.000003284 -0.000014286 -0.000005703 43 1 -0.000001432 -0.000008393 -0.000024300 44 6 0.000010270 0.000032278 -0.000062150 45 6 -0.000118332 0.000006846 -0.000020374 46 1 0.000008279 0.000003796 0.000028538 47 6 0.000114986 0.000092410 -0.000430378 48 1 0.000098065 0.000387656 0.000134783 49 1 -0.000439558 -0.000082097 0.000193709 50 1 0.000292646 -0.000328443 0.000101288 51 6 -0.000001739 -0.000100624 0.000007710 52 1 -0.000029072 0.000036213 0.000004996 53 1 0.000020078 -0.000000128 -0.000016441 54 17 -0.000050768 0.000010243 -0.000006990 55 7 -0.001352050 0.002874908 0.002374706 56 1 0.000618073 -0.001988402 0.000033289 57 1 0.000278689 0.000135789 -0.000275076 58 1 -0.000031117 -0.000856450 -0.002364721 59 1 0.000396549 -0.000121752 0.000266083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874908 RMS 0.000547622 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 = 0.16660 NET REACTION COORDINATE UP TO THIS POINT = 34.14386 # 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 -0.500542 -2.753777 -1.003494 2 6 0 -3.092120 0.477253 0.602060 3 6 0 -3.336901 -0.834981 0.744149 4 6 0 -2.619590 -1.615494 1.819304 5 6 0 -1.714623 -2.736198 1.262704 6 6 0 -0.786517 -2.212758 0.201308 7 1 0 -2.407173 0.937998 1.317279 8 1 0 -2.012361 -0.928734 2.418916 9 1 0 -3.341655 -2.076378 2.504729 10 1 0 -1.154651 -3.163579 2.107249 11 1 0 -2.327970 -3.550546 0.870492 12 1 0 -0.405064 -1.202412 0.385936 13 6 0 0.331317 -2.003455 -2.008678 14 1 0 1.172901 -2.600281 -2.375415 15 1 0 -0.276989 -1.771970 -2.889730 16 1 0 0.714058 -1.057401 -1.614728 17 6 0 -1.010694 -4.083965 -1.480244 18 1 0 -1.664771 -3.942439 -2.346455 19 1 0 -0.185331 -4.717837 -1.826770 20 1 0 -1.567393 -4.635217 -0.724065 21 6 0 -4.298524 -1.624183 -0.097567 22 1 0 -5.035954 -2.126715 0.538101 23 1 0 -4.846324 -1.005628 -0.808239 24 1 0 -3.786810 -2.409146 -0.666471 25 6 0 -3.637799 1.419974 -0.425909 26 1 0 -4.128109 0.875412 -1.236374 27 1 0 -4.410315 2.055291 0.025176 28 6 0 -2.539504 2.321747 -1.033112 29 1 0 -1.727817 1.688072 -1.402025 30 1 0 -2.961992 2.826448 -1.910017 31 6 0 -0.854385 3.321817 0.569307 32 1 0 -0.608899 4.161184 1.222811 33 6 0 -2.024167 3.379218 -0.087429 34 6 0 -2.930527 4.567796 0.085421 35 1 0 -3.941831 4.263928 0.381213 36 1 0 -2.554360 5.262198 0.840216 37 1 0 -3.031333 5.113562 -0.861477 38 6 0 0.192896 2.247779 0.540282 39 1 0 0.276269 1.817112 1.547853 40 1 0 -0.090994 1.427087 -0.123776 41 6 0 1.569793 2.797915 0.112482 42 1 0 1.538290 3.044467 -0.952243 43 1 0 1.746676 3.740649 0.645509 44 6 0 2.723026 1.871083 0.402398 45 6 0 3.328868 1.205089 -0.600214 46 1 0 2.952279 1.334088 -1.612014 47 6 0 3.156284 1.819589 1.839904 48 1 0 3.675146 2.746003 2.106205 49 1 0 2.289636 1.754482 2.502490 50 1 0 3.821660 0.988844 2.075669 51 6 0 4.551565 0.389995 -0.474477 52 1 0 5.281920 0.610614 -1.251254 53 1 0 5.029470 0.431028 0.500095 54 17 0 4.253325 -1.433985 -0.764925 55 7 0 2.070294 -3.065569 0.874441 56 1 0 2.353107 -4.031514 0.700482 57 1 0 2.745157 -2.424740 0.404847 58 1 0 2.079690 -2.897091 1.876896 59 1 0 1.096021 -2.899483 0.491854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2268795 0.1684058 0.1106580 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.8966807543 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= -0.000013 0.000108 -0.000035 Rot= 1.000000 -0.000010 0.000016 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97816733 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 0.10300738D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458378 -0.000321803 -0.000856250 2 6 0.000631638 0.000462270 0.000869957 3 6 0.000223391 0.000498006 0.000235223 4 6 0.000017787 -0.000162302 0.000017234 5 6 -0.000066592 -0.000073737 0.000049542 6 6 0.000343417 0.002113218 0.000599194 7 1 -0.000689783 -0.000594783 -0.000938998 8 1 -0.000035079 0.000006662 -0.000042852 9 1 0.000009188 0.000008027 -0.000023564 10 1 -0.000016247 0.000001338 0.000012544 11 1 -0.000050254 -0.000054364 0.000020999 12 1 -0.000456569 -0.001683990 -0.000179419 13 6 -0.000513780 0.001520007 0.000475697 14 1 0.000605069 -0.000392164 -0.000026516 15 1 -0.000093216 -0.000075062 -0.000053831 16 1 -0.000307535 -0.001143375 -0.000256093 17 6 0.001082098 -0.000473103 0.000157808 18 1 -0.000133813 0.000113904 -0.000431209 19 1 -0.000644372 0.000404239 0.000088039 20 1 -0.000202597 -0.000183275 0.000355809 21 6 -0.000068803 0.000061897 -0.000418550 22 1 -0.000113890 -0.000065625 0.000048176 23 1 0.000118340 -0.000168226 0.000151308 24 1 -0.000081497 -0.000020037 0.000001186 25 6 0.000079435 -0.000124014 -0.000043375 26 1 -0.000010740 -0.000042011 -0.000090247 27 1 -0.000127990 0.000113098 0.000125375 28 6 -0.000039522 0.000229637 -0.000022924 29 1 0.000130536 -0.000105514 -0.000063894 30 1 0.000023946 -0.000017578 0.000043478 31 6 -0.000021864 0.000592506 0.000427202 32 1 -0.000408244 -0.000550377 -0.000512072 33 6 0.000479124 -0.000076408 0.000277155 34 6 -0.000586166 0.000489231 -0.000295218 35 1 0.000953681 0.000453984 -0.000200031 36 1 -0.000222297 -0.000325403 -0.000511859 37 1 -0.000129728 -0.000479366 0.000991635 38 6 0.000091105 0.000140569 0.000107647 39 1 0.000023396 -0.000059632 0.000059764 40 1 -0.000167990 -0.000231600 -0.000193127 41 6 0.000072216 0.000065482 0.000045784 42 1 -0.000013665 -0.000025917 0.000015916 43 1 -0.000017925 -0.000015236 -0.000009522 44 6 -0.000013161 0.000102049 0.000165121 45 6 0.000035863 -0.000047919 -0.000064749 46 1 -0.000006804 -0.000001121 -0.000035654 47 6 -0.000182348 -0.000024433 -0.000400475 48 1 0.000219219 0.000586618 0.000076834 49 1 -0.000434185 -0.000062924 0.000264462 50 1 0.000328587 -0.000412136 0.000005354 51 6 -0.000049349 0.000015453 -0.000075601 52 1 0.000018932 -0.000032245 -0.000011771 53 1 0.000038760 0.000033297 0.000049647 54 17 -0.000084034 -0.000042003 -0.000038930 55 7 0.001076570 -0.002122237 -0.002069759 56 1 -0.000625336 0.001779002 0.000029676 57 1 -0.000230983 -0.000190380 0.000313181 58 1 -0.000068121 0.000694743 0.001745597 59 1 -0.000146199 -0.000084932 0.000039944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122237 RMS 0.000498104 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 = 0.16339 NET REACTION COORDINATE UP TO THIS POINT = 34.30725 # 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 -0.498936 -2.756035 -1.004612 2 6 0 -3.091999 0.478249 0.602385 3 6 0 -3.337294 -0.833620 0.744599 4 6 0 -2.620214 -1.615710 1.819057 5 6 0 -1.715504 -2.736240 1.261868 6 6 0 -0.787214 -2.211976 0.200068 7 1 0 -2.405672 0.936822 1.313090 8 1 0 -2.013297 -0.929054 2.419002 9 1 0 -3.342673 -2.076677 2.503949 10 1 0 -1.155404 -3.163648 2.106363 11 1 0 -2.329411 -3.550623 0.870306 12 1 0 -0.404367 -1.207344 0.385939 13 6 0 0.330324 -2.004358 -2.009930 14 1 0 1.175131 -2.602631 -2.374240 15 1 0 -0.278201 -1.774440 -2.891843 16 1 0 0.713534 -1.063350 -1.613887 17 6 0 -1.009030 -4.087417 -1.477572 18 1 0 -1.663979 -3.945784 -2.343674 19 1 0 -0.187226 -4.720893 -1.826047 20 1 0 -1.564798 -4.637887 -0.718685 21 6 0 -4.298653 -1.623275 -0.098739 22 1 0 -5.038866 -2.124290 0.535832 23 1 0 -4.843686 -1.005588 -0.811531 24 1 0 -3.787796 -2.410118 -0.665116 25 6 0 -3.637326 1.420488 -0.426220 26 1 0 -4.126784 0.875977 -1.237205 27 1 0 -4.410115 2.056095 0.025421 28 6 0 -2.539119 2.323406 -1.033243 29 1 0 -1.727863 1.690175 -1.405208 30 1 0 -2.963347 2.830114 -1.908098 31 6 0 -0.854589 3.320981 0.572071 32 1 0 -0.614203 4.157703 1.226578 33 6 0 -2.022646 3.379238 -0.086264 34 6 0 -2.928698 4.568486 0.085235 35 1 0 -3.939918 4.265671 0.374606 36 1 0 -2.557410 5.261244 0.841843 37 1 0 -3.025386 5.115298 -0.858948 38 6 0 0.192620 2.246632 0.540866 39 1 0 0.277198 1.812736 1.547212 40 1 0 -0.093717 1.427477 -0.125917 41 6 0 1.569310 2.797518 0.112837 42 1 0 1.537272 3.043353 -0.951999 43 1 0 1.744903 3.740718 0.645217 44 6 0 2.723741 1.872067 0.402842 45 6 0 3.328777 1.205513 -0.600210 46 1 0 2.950142 1.333931 -1.611390 47 6 0 3.155273 1.821323 1.840448 48 1 0 3.633974 2.766459 2.119584 49 1 0 2.288537 1.712921 2.498984 50 1 0 3.853639 1.015254 2.069137 51 6 0 4.551760 0.390364 -0.477478 52 1 0 5.279046 0.609836 -1.257395 53 1 0 5.033714 0.432469 0.495044 54 17 0 4.252669 -1.434120 -0.764889 55 7 0 2.070995 -3.065537 0.874905 56 1 0 2.352241 -4.028039 0.699104 57 1 0 2.744302 -2.423207 0.407765 58 1 0 2.079134 -2.893152 1.880312 59 1 0 1.096032 -2.900041 0.493319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2268061 0.1684267 0.1106510 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.8379398185 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000098 -0.000048 -0.000027 Rot= 1.000000 0.000009 0.000008 -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) = -1298.97818612 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 0.95144097D+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 -0.000466413 0.000351418 0.001019975 2 6 -0.000241299 -0.000270888 -0.000614534 3 6 -0.000100571 -0.000355212 -0.000206314 4 6 -0.000054826 0.000099048 -0.000062973 5 6 0.000046963 0.000024818 -0.000099630 6 6 -0.000201259 -0.001700629 -0.000742732 7 1 0.000385366 0.000289131 0.000489657 8 1 0.000027433 -0.000019809 0.000036902 9 1 0.000017309 0.000001418 0.000002059 10 1 -0.000006346 0.000000574 -0.000006441 11 1 0.000052856 0.000036885 -0.000029495 12 1 0.000308765 0.001161983 0.000091017 13 6 0.000409243 -0.001603444 -0.000676519 14 1 -0.000656805 0.000474215 0.000088330 15 1 0.000267843 -0.000019395 0.000261684 16 1 0.000214478 0.001027619 0.000208966 17 6 -0.000437637 0.000233562 0.000391956 18 1 -0.000229059 -0.000042258 -0.000117216 19 1 0.000604039 -0.000371803 -0.000182504 20 1 0.000100844 0.000188996 -0.000217872 21 6 -0.000147538 0.000095766 0.000355794 22 1 0.000117057 0.000153108 -0.000078552 23 1 -0.000048968 0.000068931 -0.000026609 24 1 0.000165076 -0.000102423 -0.000068368 25 6 0.000053345 0.000320966 0.000126455 26 1 -0.000075304 -0.000014269 -0.000036809 27 1 0.000070055 -0.000106795 -0.000117533 28 6 0.000064689 -0.000010292 -0.000059223 29 1 -0.000088527 0.000038609 0.000052623 30 1 0.000054136 -0.000069433 -0.000016120 31 6 0.000005428 -0.000786303 -0.000180590 32 1 0.000377909 0.000627832 0.000488560 33 6 -0.000402807 0.000006756 -0.000172689 34 6 0.000109724 -0.000291217 -0.000093694 35 1 -0.000273406 -0.000021770 0.000229870 36 1 0.000282731 0.000182071 0.000209445 37 1 -0.000118226 0.000163810 -0.000302643 38 6 -0.000165364 -0.000289912 -0.000143638 39 1 -0.000078810 0.000087739 -0.000081455 40 1 0.000157276 0.000272115 0.000279801 41 6 -0.000074127 -0.000029855 0.000007011 42 1 -0.000003102 -0.000005719 -0.000003578 43 1 0.000017682 0.000007049 -0.000000615 44 6 0.000069732 0.000024155 -0.000009257 45 6 -0.000018583 0.000058462 0.000072381 46 1 0.000012073 0.000010279 -0.000005491 47 6 -0.000080929 0.000060008 0.000068643 48 1 0.000014697 -0.000049227 -0.000057269 49 1 0.000058828 0.000010048 0.000024427 50 1 -0.000012285 0.000000545 -0.000027408 51 6 -0.000004445 0.000006225 -0.000128570 52 1 0.000038598 -0.000014930 -0.000020073 53 1 0.000001414 0.000017581 0.000046174 54 17 -0.000094872 0.000051534 0.000006843 55 7 -0.000645507 0.001155072 0.001631462 56 1 0.000377880 -0.000878498 0.000021418 57 1 0.000234505 0.000134017 -0.000334525 58 1 0.000023615 -0.000435566 -0.001166611 59 1 -0.000014573 0.000047300 -0.000123903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700629 RMS 0.000366942 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 = 0.16330 NET REACTION COORDINATE UP TO THIS POINT = 34.47055 # 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 -0.500594 -2.756414 -1.003543 2 6 0 -3.090810 0.477659 0.600078 3 6 0 -3.336579 -0.834089 0.742657 4 6 0 -2.620031 -1.615619 1.817753 5 6 0 -1.715573 -2.736894 1.261486 6 6 0 -0.787403 -2.213854 0.200029 7 1 0 -2.404194 0.936222 1.312854 8 1 0 -2.012715 -0.929496 2.418018 9 1 0 -3.342859 -2.076040 2.502610 10 1 0 -1.156180 -3.164456 2.106240 11 1 0 -2.329165 -3.551010 0.869246 12 1 0 -0.407100 -1.203467 0.383118 13 6 0 0.330593 -2.007095 -2.009893 14 1 0 1.173140 -2.602548 -2.375238 15 1 0 -0.277681 -1.778467 -2.891008 16 1 0 0.711066 -1.058977 -1.617778 17 6 0 -1.008398 -4.088622 -1.477958 18 1 0 -1.663694 -3.950609 -2.346110 19 1 0 -0.182029 -4.722239 -1.823639 20 1 0 -1.564418 -4.639034 -0.719891 21 6 0 -4.299077 -1.622540 -0.098362 22 1 0 -5.039917 -2.120089 0.536633 23 1 0 -4.842580 -1.005280 -0.812933 24 1 0 -3.787584 -2.411147 -0.663104 25 6 0 -3.636861 1.421778 -0.426717 26 1 0 -4.127854 0.878101 -1.237981 27 1 0 -4.409457 2.056675 0.025165 28 6 0 -2.538111 2.323730 -1.033290 29 1 0 -1.726520 1.689725 -1.402201 30 1 0 -2.959579 2.828832 -1.910059 31 6 0 -0.854491 3.320230 0.571834 32 1 0 -0.608524 4.159281 1.225581 33 6 0 -2.022914 3.380122 -0.086881 34 6 0 -2.927974 4.569755 0.087567 35 1 0 -3.929025 4.271621 0.413285 36 1 0 -2.535046 5.275440 0.821145 37 1 0 -3.054683 5.100792 -0.861378 38 6 0 0.192012 2.245707 0.542385 39 1 0 0.275760 1.815710 1.550061 40 1 0 -0.092753 1.424909 -0.120835 41 6 0 1.568379 2.796357 0.112944 42 1 0 1.535296 3.040186 -0.952339 43 1 0 1.743923 3.740673 0.643342 44 6 0 2.724032 1.872265 0.403235 45 6 0 3.329407 1.206351 -0.600122 46 1 0 2.950300 1.335254 -1.611156 47 6 0 3.154977 1.821694 1.840824 48 1 0 3.605591 2.778911 2.127885 49 1 0 2.290625 1.682291 2.498011 50 1 0 3.876948 1.034179 2.063277 51 6 0 4.552354 0.390750 -0.479213 52 1 0 5.278386 0.609023 -1.260788 53 1 0 5.036182 0.433393 0.492548 54 17 0 4.251955 -1.433805 -0.765042 55 7 0 2.070014 -3.063258 0.877312 56 1 0 2.354190 -4.028064 0.704597 57 1 0 2.744375 -2.422238 0.407500 58 1 0 2.077513 -2.892171 1.880069 59 1 0 1.095355 -2.899099 0.492621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2267610 0.1684597 0.1106535 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.8484401030 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000057 0.000047 0.000049 Rot= 1.000000 0.000001 -0.000018 -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) = -1298.97818969 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 0.98901472D+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 0.000612063 -0.000693149 -0.001290992 2 6 0.000207715 0.000354775 0.000275962 3 6 0.000081936 0.000247083 0.000228110 4 6 0.000025853 -0.000074646 -0.000007149 5 6 -0.000125063 -0.000005172 0.000076934 6 6 0.000183270 0.001820443 0.000783693 7 1 -0.000162121 -0.000105650 -0.000257631 8 1 -0.000021508 0.000012962 -0.000048221 9 1 -0.000004532 0.000003404 -0.000003310 10 1 0.000025456 -0.000009210 0.000027637 11 1 -0.000066456 -0.000053636 0.000025139 12 1 -0.000348483 -0.001319726 -0.000102956 13 6 -0.000515576 0.001930892 0.000856458 14 1 0.000826599 -0.000571950 -0.000073534 15 1 -0.000298417 -0.000011777 -0.000366319 16 1 -0.000332341 -0.001348273 -0.000314794 17 6 0.000373776 -0.000533148 -0.000474408 18 1 0.000529246 0.000049792 0.000537326 19 1 -0.000774297 0.000558422 0.000225426 20 1 -0.000027007 -0.000064800 0.000038246 21 6 0.000257328 -0.000184085 -0.000627092 22 1 -0.000231180 -0.000215318 0.000192934 23 1 0.000027596 0.000009302 0.000017674 24 1 -0.000273287 0.000091112 0.000112982 25 6 -0.000064385 -0.000296755 -0.000272748 26 1 0.000128014 0.000075089 0.000126978 27 1 -0.000021314 0.000091486 0.000101753 28 6 -0.000102686 -0.000039082 0.000059811 29 1 0.000093363 -0.000068760 -0.000017331 30 1 -0.000081058 0.000041899 -0.000081564 31 6 0.000083851 0.000790273 0.000304608 32 1 -0.000379168 -0.000586076 -0.000505944 33 6 0.000308307 0.000137560 0.000213215 34 6 0.000587375 -0.000157277 0.000347455 35 1 -0.000566626 -0.000315691 0.000252722 36 1 0.000107664 0.000210861 0.000181742 37 1 0.000003790 0.000208549 -0.000640117 38 6 0.000159544 0.000211992 0.000272573 39 1 0.000066057 -0.000046827 0.000111873 40 1 -0.000183772 -0.000313945 -0.000298245 41 6 -0.000018791 -0.000081206 -0.000001586 42 1 0.000003168 0.000000008 -0.000002326 43 1 -0.000008849 -0.000009792 -0.000007567 44 6 0.000014656 0.000008113 -0.000006427 45 6 0.000010506 0.000067925 -0.000026371 46 1 0.000004086 -0.000006941 0.000047312 47 6 0.000080597 0.000087112 0.000374327 48 1 -0.000133156 -0.000494814 -0.000081952 49 1 0.000405673 0.000120602 -0.000253464 50 1 -0.000345418 0.000309593 -0.000012776 51 6 0.000080009 0.000072238 -0.000048480 52 1 -0.000031627 0.000006426 0.000044458 53 1 -0.000030562 -0.000036048 -0.000092556 54 17 -0.000104784 0.000036934 0.000022795 55 7 0.000338643 -0.001176892 -0.001663593 56 1 -0.000402064 0.001038068 0.000061640 57 1 -0.000203131 -0.000129563 0.000288305 58 1 -0.000046156 0.000462737 0.001126397 59 1 0.000277674 -0.000105445 0.000242967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930892 RMS 0.000423840 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 = 0.16993 NET REACTION COORDINATE UP TO THIS POINT = 34.64048 # 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 -0.498337 -2.759094 -1.004671 2 6 0 -3.092105 0.478792 0.601009 3 6 0 -3.337186 -0.833404 0.742384 4 6 0 -2.620778 -1.615465 1.817213 5 6 0 -1.716749 -2.736925 1.260892 6 6 0 -0.787797 -2.213671 0.199169 7 1 0 -2.406400 0.937885 1.313969 8 1 0 -2.013305 -0.929106 2.416907 9 1 0 -3.343673 -2.075517 2.502216 10 1 0 -1.157302 -3.164640 2.105710 11 1 0 -2.330975 -3.551013 0.869160 12 1 0 -0.406649 -1.207794 0.383833 13 6 0 0.330350 -2.007218 -2.009952 14 1 0 1.180044 -2.603551 -2.368521 15 1 0 -0.276188 -1.783961 -2.895851 16 1 0 0.708140 -1.063960 -1.615300 17 6 0 -1.007400 -4.090732 -1.476529 18 1 0 -1.659217 -3.948944 -2.342650 19 1 0 -0.184568 -4.723729 -1.822188 20 1 0 -1.565121 -4.640307 -0.719448 21 6 0 -4.298667 -1.621991 -0.101701 22 1 0 -5.040971 -2.120188 0.532697 23 1 0 -4.840754 -1.002897 -0.816215 24 1 0 -3.789689 -2.410849 -0.666326 25 6 0 -3.637545 1.421843 -0.426876 26 1 0 -4.127315 0.878123 -1.237889 27 1 0 -4.409667 2.058106 0.024736 28 6 0 -2.537998 2.323031 -1.032767 29 1 0 -1.725962 1.688022 -1.399595 30 1 0 -2.958240 2.827286 -1.910969 31 6 0 -0.853480 3.322029 0.570900 32 1 0 -0.609845 4.161379 1.221758 33 6 0 -2.022047 3.380657 -0.087185 34 6 0 -2.927327 4.569638 0.090486 35 1 0 -3.915508 4.273476 0.462370 36 1 0 -2.510891 5.295038 0.793025 37 1 0 -3.092001 5.077555 -0.867465 38 6 0 0.191868 2.245987 0.544315 39 1 0 0.276251 1.818552 1.553339 40 1 0 -0.095721 1.423362 -0.117378 41 6 0 1.567784 2.795064 0.112337 42 1 0 1.533526 3.036884 -0.953371 43 1 0 1.743660 3.740408 0.640723 44 6 0 2.723840 1.872009 0.403058 45 6 0 3.329661 1.207011 -0.600511 46 1 0 2.950104 1.335888 -1.611251 47 6 0 3.155579 1.821551 1.840453 48 1 0 3.611422 2.774639 2.125405 49 1 0 2.293559 1.687788 2.498683 50 1 0 3.872720 1.031969 2.063335 51 6 0 4.552559 0.391533 -0.480157 52 1 0 5.277656 0.608719 -1.262604 53 1 0 5.037489 0.434036 0.490772 54 17 0 4.251194 -1.433395 -0.764408 55 7 0 2.070706 -3.062980 0.877225 56 1 0 2.351686 -4.027157 0.706950 57 1 0 2.744499 -2.423101 0.406084 58 1 0 2.079470 -2.886311 1.881249 59 1 0 1.096280 -2.899969 0.495749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2267359 0.1684679 0.1106432 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.8187309508 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000011 -0.000058 0.000067 Rot= 1.000000 0.000023 -0.000016 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97818782 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10055085D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000631750 0.000689581 0.001380397 2 6 0.000001983 -0.000057922 0.000062284 3 6 0.000021558 -0.000071137 -0.000228615 4 6 -0.000043545 -0.000001079 -0.000069704 5 6 0.000085007 -0.000030334 -0.000117214 6 6 -0.000203020 -0.001485611 -0.000750600 7 1 -0.000101829 -0.000091751 -0.000110671 8 1 0.000007227 0.000006686 0.000039554 9 1 0.000001277 -0.000009604 0.000018234 10 1 -0.000028302 0.000014458 -0.000012021 11 1 0.000041158 0.000036023 -0.000011656 12 1 0.000277500 0.000927628 0.000040669 13 6 0.000634935 -0.002163028 -0.001247687 14 1 -0.001045575 0.000751037 0.000140755 15 1 0.000570032 -0.000042672 0.000687553 16 1 0.000264244 0.001321740 0.000198630 17 6 0.000259189 0.000374016 0.000884146 18 1 -0.000904618 -0.000011464 -0.001122033 19 1 0.000722520 -0.000609117 -0.000310022 20 1 -0.000062021 -0.000015002 0.000192133 21 6 -0.000382862 0.000395661 0.000312398 22 1 0.000068897 0.000177456 -0.000133930 23 1 0.000032978 -0.000181216 0.000184021 24 1 0.000319223 -0.000214929 -0.000154781 25 6 0.000043196 0.000305570 0.000283374 26 1 -0.000127448 -0.000103771 -0.000142191 27 1 0.000023327 -0.000092046 -0.000083096 28 6 0.000126903 0.000119768 0.000062879 29 1 -0.000010156 0.000026446 -0.000034850 30 1 0.000037612 -0.000031290 0.000097463 31 6 -0.000095890 -0.000415603 -0.000293001 32 1 0.000202558 0.000334735 0.000294181 33 6 -0.000127943 -0.000012497 -0.000113587 34 6 -0.000503314 0.000386089 0.000167926 35 1 0.000724655 0.000167960 -0.000429133 36 1 -0.000323149 -0.000296319 -0.000312562 37 1 0.000087097 -0.000318918 0.000620112 38 6 -0.000165331 -0.000120723 -0.000047619 39 1 -0.000019288 0.000018069 -0.000076505 40 1 0.000146354 0.000215835 0.000203859 41 6 0.000013322 -0.000033988 -0.000026169 42 1 0.000014184 0.000008790 0.000006903 43 1 0.000017853 0.000027765 0.000006572 44 6 0.000006712 -0.000026709 0.000027064 45 6 0.000016266 -0.000008026 -0.000011655 46 1 -0.000003445 -0.000004073 -0.000032777 47 6 -0.000045914 -0.000124604 -0.000638434 48 1 0.000353112 0.000717203 0.000169150 49 1 -0.000675003 -0.000018567 0.000358362 50 1 0.000401304 -0.000539108 0.000092237 51 6 -0.000029759 -0.000044995 -0.000098451 52 1 0.000062455 0.000043302 -0.000051988 53 1 0.000017047 0.000027232 0.000087942 54 17 -0.000067277 0.000026479 -0.000022924 55 7 0.000161133 0.000502508 0.001134835 56 1 0.000266550 -0.000416452 -0.000006881 57 1 -0.000031170 -0.000022838 -0.000080742 58 1 0.000031764 -0.000199950 -0.000654962 59 1 -0.000432524 0.000193309 -0.000327172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163028 RMS 0.000412793 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 = 0.16741 NET REACTION COORDINATE UP TO THIS POINT = 34.80789 # 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 -0.500172 -2.759130 -1.004534 2 6 0 -3.092641 0.478661 0.600462 3 6 0 -3.337966 -0.833316 0.741328 4 6 0 -2.621719 -1.615786 1.816073 5 6 0 -1.717660 -2.737235 1.259713 6 6 0 -0.789586 -2.214389 0.197997 7 1 0 -2.406077 0.936292 1.312536 8 1 0 -2.014328 -0.929761 2.416374 9 1 0 -3.344779 -2.075938 2.500923 10 1 0 -1.158032 -3.164661 2.104471 11 1 0 -2.331771 -3.551370 0.868125 12 1 0 -0.409375 -1.204712 0.380282 13 6 0 0.332586 -2.011763 -2.011465 14 1 0 1.177254 -2.605761 -2.371796 15 1 0 -0.272555 -1.787638 -2.894631 16 1 0 0.708910 -1.060548 -1.622355 17 6 0 -1.005665 -4.093612 -1.476655 18 1 0 -1.657940 -3.959223 -2.349673 19 1 0 -0.178838 -4.729486 -1.817027 20 1 0 -1.564641 -4.641084 -0.717765 21 6 0 -4.299666 -1.621589 -0.101315 22 1 0 -5.041831 -2.119965 0.532104 23 1 0 -4.842331 -1.004777 -0.816247 24 1 0 -3.787169 -2.409926 -0.665708 25 6 0 -3.637050 1.422741 -0.426927 26 1 0 -4.126626 0.879065 -1.238756 27 1 0 -4.409804 2.058302 0.023460 28 6 0 -2.536568 2.323611 -1.031562 29 1 0 -1.724487 1.688566 -1.398493 30 1 0 -2.956516 2.827687 -1.909895 31 6 0 -0.852713 3.323267 0.571583 32 1 0 -0.608562 4.163559 1.222040 33 6 0 -2.021350 3.381329 -0.086218 34 6 0 -2.929123 4.567876 0.092044 35 1 0 -3.907093 4.268948 0.485480 36 1 0 -2.505562 5.306047 0.775787 37 1 0 -3.114917 5.059410 -0.869949 38 6 0 0.192740 2.247613 0.546270 39 1 0 0.277672 1.821985 1.555947 40 1 0 -0.094130 1.423899 -0.113241 41 6 0 1.568725 2.795613 0.112642 42 1 0 1.533718 3.036741 -0.953205 43 1 0 1.745968 3.741328 0.640154 44 6 0 2.724408 1.871930 0.402846 45 6 0 3.329742 1.207034 -0.600976 46 1 0 2.949922 1.335860 -1.611629 47 6 0 3.157366 1.821742 1.840135 48 1 0 3.643587 2.763339 2.116326 49 1 0 2.291675 1.721249 2.500413 50 1 0 3.850132 1.011715 2.069557 51 6 0 4.552839 0.391759 -0.480378 52 1 0 5.278852 0.610171 -1.262130 53 1 0 5.036608 0.434574 0.491399 54 17 0 4.251034 -1.432809 -0.765120 55 7 0 2.068697 -3.060225 0.879804 56 1 0 2.356708 -4.024459 0.713650 57 1 0 2.741668 -2.419821 0.409648 58 1 0 2.073177 -2.881262 1.882302 59 1 0 1.094088 -2.899741 0.491616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2266592 0.1684559 0.1106191 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.6710555152 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000032 -0.000042 -0.000004 Rot= 1.000000 0.000022 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) = -1298.97818325 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10830569D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000615291 -0.000842786 -0.001158365 2 6 -0.000052772 0.000020324 -0.000167021 3 6 -0.000058549 0.000024672 0.000228952 4 6 -0.000035697 0.000019051 0.000026358 5 6 -0.000167091 0.000028574 0.000071253 6 6 0.000279343 0.001032377 0.000245293 7 1 0.000162813 0.000127795 0.000193687 8 1 -0.000000889 -0.000013487 -0.000021588 9 1 0.000012892 0.000002966 -0.000022355 10 1 0.000010335 -0.000005398 -0.000013823 11 1 -0.000002580 -0.000018646 0.000001442 12 1 -0.000255013 -0.000804126 -0.000043566 13 6 -0.000667317 0.002328365 0.001607631 14 1 0.001234069 -0.000882616 -0.000182052 15 1 -0.000734115 0.000032001 -0.000884138 16 1 -0.000289790 -0.001494157 -0.000250439 17 6 -0.000412264 -0.000418689 -0.000870143 18 1 0.001038817 -0.000016281 0.001450824 19 1 -0.000635324 0.000675041 0.000294859 20 1 0.000097224 0.000106278 -0.000338879 21 6 0.000337802 -0.000441224 -0.000333059 22 1 -0.000023827 -0.000090023 0.000139131 23 1 -0.000080975 0.000231080 -0.000164920 24 1 -0.000290914 0.000136283 0.000145249 25 6 -0.000010277 -0.000178109 -0.000135583 26 1 0.000046956 0.000038313 0.000034900 27 1 -0.000104104 0.000115763 0.000093161 28 6 0.000012542 -0.000099950 -0.000074778 29 1 -0.000045835 0.000033516 0.000051520 30 1 0.000062092 0.000012545 0.000036784 31 6 0.000090541 0.000073318 -0.000008392 32 1 0.000061823 0.000063115 0.000053691 33 6 0.000103082 -0.000064452 -0.000060870 34 6 -0.000272117 0.000050017 -0.000197348 35 1 0.000105468 0.000224871 -0.000190220 36 1 -0.000130125 -0.000163523 0.000023996 37 1 0.000036594 -0.000002784 0.000428442 38 6 0.000146793 0.000071811 0.000116009 39 1 -0.000012334 -0.000000653 -0.000020288 40 1 -0.000041788 -0.000092406 -0.000092700 41 6 0.000018977 0.000062795 -0.000002315 42 1 0.000004328 0.000014655 0.000012948 43 1 -0.000004054 -0.000016237 0.000010060 44 6 -0.000018745 0.000043416 0.000037683 45 6 0.000016301 -0.000040071 -0.000058130 46 1 0.000001412 -0.000009703 -0.000026145 47 6 -0.000120539 0.000041775 -0.000217284 48 1 0.000118621 0.000280616 -0.000020204 49 1 -0.000216877 -0.000039033 0.000160861 50 1 0.000224898 -0.000292303 0.000003229 51 6 0.000067122 0.000042010 -0.000015893 52 1 -0.000091507 -0.000065788 0.000106930 53 1 -0.000014805 -0.000010237 -0.000040343 54 17 -0.000026604 0.000070086 -0.000009145 55 7 -0.000481490 -0.000581252 -0.000463071 56 1 -0.000346255 0.000605597 0.000053817 57 1 0.000274940 0.000228930 -0.000197669 58 1 -0.000124002 0.000071703 0.000262462 59 1 0.000587499 -0.000225723 0.000389552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002328365 RMS 0.000399345 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 = 0.16177 NET REACTION COORDINATE UP TO THIS POINT = 34.96966 # 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 -0.498430 -2.762299 -1.005961 2 6 0 -3.093376 0.478911 0.601033 3 6 0 -3.338334 -0.833257 0.741326 4 6 0 -2.622129 -1.616096 1.815651 5 6 0 -1.718359 -2.737417 1.258431 6 6 0 -0.789432 -2.214989 0.196049 7 1 0 -2.408144 0.937268 1.315253 8 1 0 -2.014827 -0.930384 2.416291 9 1 0 -3.345303 -2.076856 2.499953 10 1 0 -1.158629 -3.165520 2.102829 11 1 0 -2.332913 -3.551285 0.866818 12 1 0 -0.410450 -1.207000 0.378633 13 6 0 0.331368 -2.012217 -2.011716 14 1 0 1.183647 -2.609894 -2.364940 15 1 0 -0.273067 -1.794284 -2.901744 16 1 0 0.706969 -1.067216 -1.619947 17 6 0 -1.005101 -4.095702 -1.475626 18 1 0 -1.655123 -3.957727 -2.342759 19 1 0 -0.179632 -4.728477 -1.816818 20 1 0 -1.563361 -4.644407 -0.719125 21 6 0 -4.299320 -1.621615 -0.102936 22 1 0 -5.039358 -2.122202 0.531494 23 1 0 -4.844067 -1.002049 -0.815336 24 1 0 -3.788783 -2.408113 -0.669651 25 6 0 -3.637258 1.423025 -0.426813 26 1 0 -4.126205 0.879729 -1.239074 27 1 0 -4.410118 2.059348 0.023445 28 6 0 -2.535852 2.323655 -1.030672 29 1 0 -1.723399 1.688653 -1.395862 30 1 0 -2.953824 2.828311 -1.909433 31 6 0 -0.851719 3.324286 0.571557 32 1 0 -0.605203 4.165034 1.222224 33 6 0 -2.021206 3.381757 -0.085381 34 6 0 -2.931057 4.567099 0.093930 35 1 0 -3.911273 4.266062 0.476671 36 1 0 -2.514957 5.299781 0.786389 37 1 0 -3.110898 5.065972 -0.863571 38 6 0 0.194060 2.248644 0.545988 39 1 0 0.278992 1.823463 1.555785 40 1 0 -0.091876 1.424447 -0.113199 41 6 0 1.569729 2.797123 0.112674 42 1 0 1.534915 3.040091 -0.952697 43 1 0 1.747797 3.741704 0.641942 44 6 0 2.724230 1.872067 0.402021 45 6 0 3.329342 1.206960 -0.601869 46 1 0 2.950388 1.335835 -1.612902 47 6 0 3.158342 1.821642 1.839279 48 1 0 3.684417 2.747296 2.102393 49 1 0 2.289789 1.764141 2.502982 50 1 0 3.819279 0.985167 2.075930 51 6 0 4.552187 0.391769 -0.479697 52 1 0 5.279206 0.609896 -1.260053 53 1 0 5.034377 0.434351 0.492789 54 17 0 4.250733 -1.432732 -0.765305 55 7 0 2.067964 -3.057690 0.882018 56 1 0 2.351674 -4.022575 0.718532 57 1 0 2.742040 -2.419218 0.407479 58 1 0 2.072471 -2.875041 1.884245 59 1 0 1.094904 -2.897773 0.495987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2266091 0.1684624 0.1106030 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.6156450284 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000038 -0.000014 0.000110 Rot= 1.000000 0.000008 0.000008 0.000013 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97817960 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 0.11076274D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589564 0.000553175 0.000907723 2 6 0.000130660 0.000228200 0.000184385 3 6 0.000041508 -0.000092478 -0.000103091 4 6 -0.000010012 -0.000048667 -0.000059811 5 6 0.000122518 -0.000015568 -0.000144127 6 6 -0.000291928 -0.000670650 -0.000159910 7 1 -0.000155737 -0.000115240 -0.000227887 8 1 0.000015205 -0.000001700 0.000011221 9 1 0.000027070 0.000006756 0.000013666 10 1 -0.000026176 -0.000003839 0.000011556 11 1 0.000024527 0.000012949 -0.000009032 12 1 0.000144280 0.000398645 -0.000020124 13 6 0.000692814 -0.002726649 -0.002042640 14 1 -0.001486181 0.001148721 0.000247524 15 1 0.000974266 -0.000126241 0.001302548 16 1 0.000257563 0.001488725 0.000243465 17 6 0.000976439 0.000244188 0.001005222 18 1 -0.001076061 0.000083720 -0.001561518 19 1 0.000449168 -0.000463644 -0.000336216 20 1 -0.000242630 -0.000139565 0.000549786 21 6 -0.000307276 0.000500656 -0.000024574 22 1 -0.000103891 0.000008848 -0.000009287 23 1 0.000147366 -0.000259354 0.000231875 24 1 0.000190984 -0.000192570 -0.000171114 25 6 0.000006299 0.000138846 0.000048785 26 1 -0.000008151 -0.000012911 0.000001854 27 1 0.000078469 -0.000098568 -0.000045111 28 6 -0.000008720 0.000036586 0.000136170 29 1 0.000062399 -0.000102274 -0.000068785 30 1 -0.000065465 -0.000037606 -0.000065131 31 6 0.000073825 0.000487351 0.000226152 32 1 -0.000307710 -0.000381282 -0.000345659 33 6 0.000146635 0.000080796 0.000205246 34 6 0.000213625 -0.000565579 0.000130769 35 1 -0.000520666 -0.000183762 0.000165002 36 1 0.000316688 0.000298884 0.000430408 37 1 0.000088183 0.000339268 -0.000630292 38 6 0.000047091 0.000222914 0.000056622 39 1 0.000005084 -0.000057334 0.000022495 40 1 -0.000106515 -0.000091130 -0.000133191 41 6 0.000103821 0.000063003 0.000005812 42 1 -0.000006381 0.000005998 -0.000023089 43 1 -0.000018752 0.000022821 0.000019983 44 6 -0.000014119 -0.000007707 -0.000056625 45 6 -0.000079042 0.000012900 -0.000029950 46 1 -0.000000745 0.000008863 0.000032842 47 6 0.000231451 -0.000002406 0.000475556 48 1 -0.000376739 -0.000594908 -0.000114536 49 1 0.000638768 -0.000031317 -0.000344430 50 1 -0.000358797 0.000603401 -0.000108530 51 6 -0.000128167 -0.000030957 0.000155721 52 1 0.000082823 0.000016352 -0.000076405 53 1 0.000007041 0.000015802 0.000054439 54 17 -0.000058613 -0.000062896 -0.000020023 55 7 0.000618732 0.000563532 -0.000019165 56 1 0.000115461 -0.000170789 0.000020667 57 1 -0.000282471 -0.000363144 0.000376096 58 1 0.000129964 -0.000004469 -0.000074004 59 1 -0.000530221 0.000063306 -0.000249331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726649 RMS 0.000452219 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 = 0.16480 NET REACTION COORDINATE UP TO THIS POINT = 35.13446 # 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 -0.499261 -2.762359 -1.004563 2 6 0 -3.093001 0.478885 0.600712 3 6 0 -3.338378 -0.833299 0.740860 4 6 0 -2.622400 -1.616411 1.815262 5 6 0 -1.719203 -2.738031 1.258205 6 6 0 -0.790688 -2.215482 0.196847 7 1 0 -2.407037 0.936494 1.313401 8 1 0 -2.014303 -0.931017 2.415528 9 1 0 -3.345424 -2.076449 2.500085 10 1 0 -1.160292 -3.166993 2.102548 11 1 0 -2.333774 -3.551292 0.865646 12 1 0 -0.411308 -1.206445 0.378302 13 6 0 0.332696 -2.015406 -2.011932 14 1 0 1.177274 -2.607960 -2.373054 15 1 0 -0.273628 -1.791873 -2.893627 16 1 0 0.708735 -1.063806 -1.623119 17 6 0 -1.003348 -4.097307 -1.474540 18 1 0 -1.654983 -3.963964 -2.347911 19 1 0 -0.176628 -4.732031 -1.814362 20 1 0 -1.563049 -4.643892 -0.714354 21 6 0 -4.299635 -1.620779 -0.103720 22 1 0 -5.039766 -2.123353 0.529474 23 1 0 -4.844279 -1.001922 -0.815338 24 1 0 -3.787772 -2.406164 -0.672509 25 6 0 -3.637106 1.423167 -0.426767 26 1 0 -4.126317 0.880050 -1.239028 27 1 0 -4.409878 2.058847 0.024217 28 6 0 -2.535949 2.323927 -1.030805 29 1 0 -1.723950 1.688325 -1.397174 30 1 0 -2.954708 2.828661 -1.909247 31 6 0 -0.852424 3.325169 0.572477 32 1 0 -0.611660 4.164102 1.224144 33 6 0 -2.021486 3.381243 -0.084475 34 6 0 -2.930692 4.567122 0.095313 35 1 0 -3.924579 4.264986 0.441012 36 1 0 -2.530018 5.280741 0.817604 37 1 0 -3.077230 5.090652 -0.855439 38 6 0 0.193895 2.250094 0.544583 39 1 0 0.278680 1.819854 1.552533 40 1 0 -0.093847 1.428659 -0.118884 41 6 0 1.570157 2.798790 0.113240 42 1 0 1.536026 3.044624 -0.951550 43 1 0 1.748295 3.741836 0.645338 44 6 0 2.723464 1.872100 0.401331 45 6 0 3.328347 1.206752 -0.602561 46 1 0 2.950349 1.335806 -1.613919 47 6 0 3.160526 1.821771 1.837757 48 1 0 3.705966 2.737673 2.092175 49 1 0 2.295257 1.785602 2.505486 50 1 0 3.805755 0.974784 2.076457 51 6 0 4.551088 0.391546 -0.478179 52 1 0 5.280348 0.610077 -1.256612 53 1 0 5.030713 0.434237 0.495760 54 17 0 4.250413 -1.432732 -0.765333 55 7 0 2.069074 -3.056726 0.881341 56 1 0 2.353670 -4.021680 0.718096 57 1 0 2.742927 -2.418983 0.409545 58 1 0 2.074479 -2.874725 1.883654 59 1 0 1.093964 -2.898203 0.495306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2265705 0.1684733 0.1105869 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.5883124467 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000047 0.000044 -0.000053 Rot= 1.000000 -0.000019 0.000014 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) = -1298.97818795 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 0.11246422D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565696 -0.000448091 -0.000571131 2 6 -0.000112672 -0.000133810 -0.000196939 3 6 -0.000035258 0.000051859 0.000003556 4 6 -0.000027839 0.000004761 -0.000027878 5 6 -0.000218158 -0.000015085 0.000032452 6 6 0.000260008 0.000278089 -0.000068418 7 1 0.000155065 0.000115295 0.000183466 8 1 -0.000018050 0.000013558 -0.000004555 9 1 -0.000031794 -0.000005645 0.000015381 10 1 0.000050237 -0.000003299 0.000042717 11 1 -0.000068750 -0.000029669 0.000018857 12 1 -0.000059697 -0.000176285 0.000022248 13 6 -0.000610053 0.002667955 0.001982660 14 1 0.001483692 -0.001158038 -0.000275373 15 1 -0.000913031 0.000157848 -0.001281485 16 1 -0.000335711 -0.001539445 -0.000300851 17 6 -0.001110643 -0.000523538 -0.000433943 18 1 0.000865140 -0.000053917 0.001345783 19 1 -0.000231004 0.000243503 0.000216036 20 1 0.000429950 0.000290409 -0.000794259 21 6 0.000170646 -0.000438304 0.000010885 22 1 0.000087198 0.000084191 -0.000049840 23 1 -0.000162296 0.000211924 -0.000121215 24 1 -0.000095240 0.000107670 0.000169319 25 6 0.000031275 0.000027216 0.000008335 26 1 -0.000005888 0.000003292 0.000016949 27 1 0.000034875 -0.000009622 -0.000036235 28 6 0.000068940 -0.000003460 -0.000031154 29 1 -0.000084209 0.000119862 0.000035687 30 1 -0.000032669 0.000024097 -0.000021902 31 6 -0.000070597 -0.000721134 -0.000196868 32 1 0.000387965 0.000519664 0.000508749 33 6 -0.000459746 0.000074528 -0.000076199 34 6 0.000280756 0.000021035 0.000280491 35 1 -0.000202015 -0.000180844 0.000067386 36 1 0.000008049 0.000019891 -0.000024311 37 1 0.000045867 0.000072722 -0.000357037 38 6 -0.000130260 -0.000259251 -0.000292954 39 1 -0.000036921 0.000070016 -0.000087817 40 1 0.000228194 0.000294479 0.000305072 41 6 -0.000018361 0.000116133 0.000005538 42 1 0.000012100 -0.000007971 0.000012418 43 1 0.000017419 0.000003187 -0.000013936 44 6 0.000016048 -0.000000679 -0.000138844 45 6 -0.000088133 0.000024218 0.000020222 46 1 -0.000000616 -0.000009668 0.000039535 47 6 0.000247241 0.000095289 -0.000007929 48 1 -0.000148664 -0.000115870 0.000075573 49 1 0.000045150 -0.000087215 -0.000092690 50 1 0.000003073 0.000141109 0.000047629 51 6 -0.000046825 0.000000667 0.000091618 52 1 -0.000023986 0.000017105 0.000010094 53 1 -0.000013547 -0.000030672 -0.000068595 54 17 0.000005855 -0.000009056 -0.000023582 55 7 -0.000803787 -0.000452872 0.000474182 56 1 0.000053470 0.000036882 -0.000004992 57 1 0.000288750 0.000396153 -0.000477849 58 1 -0.000066431 -0.000030879 -0.000003664 59 1 0.000420196 0.000139713 0.000039606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667955 RMS 0.000420512 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 = 0.16450 NET REACTION COORDINATE UP TO THIS POINT = 35.29897 # 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 -0.498190 -2.764185 -1.005698 2 6 0 -3.092343 0.478804 0.600131 3 6 0 -3.338269 -0.833127 0.740588 4 6 0 -2.622138 -1.616432 1.814776 5 6 0 -1.719363 -2.738480 1.257555 6 6 0 -0.789648 -2.216557 0.195624 7 1 0 -2.405894 0.936198 1.313034 8 1 0 -2.014050 -0.931033 2.415022 9 1 0 -3.345267 -2.076330 2.499757 10 1 0 -1.160458 -3.167555 2.102067 11 1 0 -2.334831 -3.551451 0.865366 12 1 0 -0.412067 -1.206836 0.376953 13 6 0 0.330954 -2.014060 -2.012153 14 1 0 1.180992 -2.612215 -2.368827 15 1 0 -0.275215 -1.793010 -2.899753 16 1 0 0.708629 -1.069989 -1.619737 17 6 0 -1.002768 -4.099613 -1.474264 18 1 0 -1.655118 -3.964502 -2.342051 19 1 0 -0.175425 -4.731628 -1.816100 20 1 0 -1.558266 -4.648973 -0.716929 21 6 0 -4.300165 -1.620831 -0.102557 22 1 0 -5.039041 -2.122133 0.531890 23 1 0 -4.846627 -1.001410 -0.813525 24 1 0 -3.788687 -2.406238 -0.670523 25 6 0 -3.636542 1.423315 -0.426963 26 1 0 -4.126252 0.880274 -1.239083 27 1 0 -4.409453 2.058205 0.024432 28 6 0 -2.536967 2.325735 -1.031249 29 1 0 -1.724929 1.692516 -1.400349 30 1 0 -2.958297 2.831872 -1.907880 31 6 0 -0.853270 3.322613 0.574333 32 1 0 -0.609088 4.160344 1.230011 33 6 0 -2.022749 3.381077 -0.082719 34 6 0 -2.929646 4.568473 0.095032 35 1 0 -3.938088 4.264684 0.398883 36 1 0 -2.547880 5.263073 0.847107 37 1 0 -3.038121 5.114521 -0.850382 38 6 0 0.194416 2.249394 0.542917 39 1 0 0.279203 1.817738 1.549889 40 1 0 -0.089424 1.429362 -0.121312 41 6 0 1.570512 2.800546 0.113553 42 1 0 1.537208 3.048055 -0.950867 43 1 0 1.748023 3.742776 0.647270 44 6 0 2.724180 1.873602 0.400905 45 6 0 3.327263 1.206464 -0.602574 46 1 0 2.948303 1.334254 -1.613621 47 6 0 3.162278 1.823290 1.837039 48 1 0 3.694302 2.743892 2.096441 49 1 0 2.298326 1.772296 2.503643 50 1 0 3.818004 0.985407 2.073531 51 6 0 4.549929 0.391185 -0.477927 52 1 0 5.279833 0.610256 -1.255833 53 1 0 5.028925 0.433406 0.496291 54 17 0 4.250188 -1.433146 -0.765716 55 7 0 2.067893 -3.055671 0.884113 56 1 0 2.352118 -4.021385 0.720790 57 1 0 2.742597 -2.418154 0.408752 58 1 0 2.073241 -2.873374 1.886387 59 1 0 1.094630 -2.894646 0.496292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2264964 0.1684857 0.1105762 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.4960477658 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000074 0.000017 0.000041 Rot= 1.000000 -0.000005 0.000020 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) = -1298.97818920 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10772179D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444921 -0.000022780 0.000292244 2 6 0.000143776 0.000057687 -0.000044769 3 6 0.000073954 -0.000006463 0.000123931 4 6 0.000011043 0.000018527 -0.000034904 5 6 0.000122999 -0.000051960 -0.000078265 6 6 -0.000285250 0.000063356 0.000178133 7 1 0.000016298 0.000034057 0.000003060 8 1 0.000017541 -0.000001274 -0.000001441 9 1 0.000025265 0.000001723 -0.000028834 10 1 -0.000037602 0.000005821 -0.000024525 11 1 0.000063645 0.000019092 -0.000010100 12 1 -0.000034763 -0.000154601 -0.000065659 13 6 0.000573472 -0.002510841 -0.001781095 14 1 -0.001329105 0.001037950 0.000258637 15 1 0.000816310 -0.000132117 0.001073564 16 1 0.000275378 0.001394589 0.000240171 17 6 0.001221610 0.000347861 -0.000035197 18 1 -0.000443753 0.000042105 -0.000748202 19 1 -0.000096899 0.000033726 -0.000119962 20 1 -0.000452685 -0.000277843 0.000793711 21 6 -0.000071980 0.000351473 -0.000327089 22 1 -0.000224448 -0.000184880 0.000180094 23 1 0.000174172 -0.000165515 0.000114182 24 1 -0.000029435 -0.000116776 -0.000121262 25 6 -0.000031219 -0.000107483 -0.000109052 26 1 0.000046425 0.000015657 0.000017717 27 1 -0.000054788 0.000071691 0.000050567 28 6 -0.000160967 0.000179644 -0.000015911 29 1 0.000092444 -0.000093222 -0.000031997 30 1 0.000040130 0.000021326 0.000059744 31 6 -0.000073357 0.000537446 0.000347326 32 1 -0.000311305 -0.000453928 -0.000414898 33 6 0.000390314 -0.000075948 0.000217265 34 6 -0.000254041 0.000665109 0.000006424 35 1 0.000689627 0.000285462 -0.000156642 36 1 -0.000339298 -0.000346528 -0.000581388 37 1 -0.000084229 -0.000434877 0.000734958 38 6 0.000283078 0.000247953 0.000204029 39 1 0.000072951 -0.000066145 0.000115393 40 1 -0.000261884 -0.000415295 -0.000360784 41 6 0.000073857 0.000075462 0.000090854 42 1 -0.000013314 -0.000021556 0.000002454 43 1 -0.000025420 -0.000013253 -0.000015652 44 6 -0.000044013 0.000094658 0.000147490 45 6 0.000044228 -0.000068842 -0.000090496 46 1 0.000003485 0.000004653 -0.000046116 47 6 -0.000135008 -0.000002436 -0.000586300 48 1 0.000289270 0.000742646 0.000147001 49 1 -0.000664529 -0.000068004 0.000374888 50 1 0.000448396 -0.000547693 0.000064516 51 6 0.000067270 -0.000004396 -0.000027788 52 1 -0.000102927 -0.000028355 0.000062673 53 1 0.000005847 -0.000005317 -0.000086374 54 17 -0.000078356 -0.000018030 -0.000025218 55 7 0.000661443 0.000006021 -0.000577645 56 1 -0.000229707 0.000519476 0.000089178 57 1 -0.000327334 -0.000393481 0.000526189 58 1 0.000008336 0.000102442 -0.000109576 59 1 -0.000110026 -0.000187773 0.000140747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510841 RMS 0.000405086 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 = 0.16590 NET REACTION COORDINATE UP TO THIS POINT = 35.46487 # 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 -0.498371 -2.765891 -1.004715 2 6 0 -3.091385 0.478755 0.599566 3 6 0 -3.338178 -0.833101 0.740060 4 6 0 -2.623126 -1.616533 1.814692 5 6 0 -1.720593 -2.738870 1.257759 6 6 0 -0.792030 -2.216716 0.195869 7 1 0 -2.405757 0.936673 1.313493 8 1 0 -2.014749 -0.931393 2.414966 9 1 0 -3.346741 -2.076013 2.499288 10 1 0 -1.161419 -3.167630 2.102201 11 1 0 -2.335875 -3.552030 0.865887 12 1 0 -0.413708 -1.207830 0.376334 13 6 0 0.333329 -2.019732 -2.013184 14 1 0 1.177900 -2.614928 -2.373799 15 1 0 -0.273113 -1.795933 -2.896325 16 1 0 0.710548 -1.069273 -1.624381 17 6 0 -1.001775 -4.101406 -1.472540 18 1 0 -1.655620 -3.967829 -2.341310 19 1 0 -0.176318 -4.734239 -1.815238 20 1 0 -1.557761 -4.649140 -0.711023 21 6 0 -4.299720 -1.620398 -0.105129 22 1 0 -5.041522 -2.121094 0.528213 23 1 0 -4.842324 -1.000861 -0.818092 24 1 0 -3.789466 -2.407606 -0.672088 25 6 0 -3.635832 1.423588 -0.427351 26 1 0 -4.124056 0.880840 -1.240163 27 1 0 -4.409392 2.057797 0.024422 28 6 0 -2.536980 2.327755 -1.030691 29 1 0 -1.725344 1.694960 -1.402816 30 1 0 -2.959670 2.836352 -1.905243 31 6 0 -0.852945 3.321865 0.577427 32 1 0 -0.611598 4.157594 1.233914 33 6 0 -2.021388 3.381397 -0.080585 34 6 0 -2.927853 4.569639 0.095217 35 1 0 -3.936293 4.266598 0.394173 36 1 0 -2.551286 5.264234 0.846972 37 1 0 -3.032849 5.114230 -0.849307 38 6 0 0.194907 2.248159 0.543512 39 1 0 0.281471 1.813927 1.549548 40 1 0 -0.091898 1.429172 -0.123319 41 6 0 1.570373 2.800425 0.113662 42 1 0 1.536447 3.047086 -0.950918 43 1 0 1.746337 3.743260 0.646507 44 6 0 2.725374 1.875060 0.401225 45 6 0 3.327507 1.207286 -0.602684 46 1 0 2.946643 1.334825 -1.613168 47 6 0 3.161346 1.825555 1.837648 48 1 0 3.654773 2.764766 2.110177 49 1 0 2.295896 1.732935 2.499888 50 1 0 3.849003 1.010870 2.067842 51 6 0 4.550198 0.391567 -0.481599 52 1 0 5.275665 0.609312 -1.263396 53 1 0 5.034339 0.434643 0.489641 54 17 0 4.249161 -1.432933 -0.765671 55 7 0 2.067337 -3.054120 0.883764 56 1 0 2.352516 -4.017957 0.718713 57 1 0 2.740767 -2.415292 0.412999 58 1 0 2.072418 -2.873199 1.886320 59 1 0 1.093159 -2.895047 0.497902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2263914 0.1685251 0.1105685 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.4405251398 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000102 0.000025 -0.000093 Rot= 1.000000 0.000002 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) = -1298.97821212 A.U. after 10 cycles NFock= 10 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 0.95414122D+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 0.000273962 0.000118224 0.000113311 2 6 0.000088914 0.000180576 0.000076251 3 6 -0.000046041 -0.000143006 -0.000208771 4 6 -0.000023589 -0.000047925 -0.000014765 5 6 -0.000154496 0.000026138 0.000011324 6 6 0.000338935 -0.000457660 -0.000667604 7 1 -0.000118277 -0.000118796 -0.000165908 8 1 -0.000015842 -0.000003343 0.000006387 9 1 -0.000010364 -0.000004330 0.000023989 10 1 0.000000648 0.000006435 -0.000019921 11 1 -0.000004498 0.000004770 0.000005673 12 1 0.000051446 0.000252627 0.000040215 13 6 -0.000509126 0.001864858 0.001242282 14 1 0.000891470 -0.000617186 -0.000084278 15 1 -0.000475873 -0.000023326 -0.000550541 16 1 -0.000217350 -0.001174763 -0.000277683 17 6 -0.000730387 -0.000305845 0.000605729 18 1 -0.000023052 0.000004850 0.000115233 19 1 0.000321620 -0.000158698 -0.000033604 20 1 0.000282638 0.000222247 -0.000553063 21 6 -0.000084634 -0.000135256 0.000317467 22 1 0.000187634 0.000241984 -0.000184943 23 1 -0.000124950 0.000062308 -0.000014395 24 1 0.000102232 0.000008958 0.000045426 25 6 0.000156130 0.000127986 0.000128241 26 1 -0.000088441 -0.000044663 -0.000091456 27 1 0.000000445 -0.000046133 -0.000016997 28 6 0.000161128 0.000026829 -0.000066495 29 1 -0.000106019 0.000104305 0.000066568 30 1 0.000057449 -0.000055307 0.000026757 31 6 -0.000010020 -0.000487201 -0.000086068 32 1 0.000187089 0.000323602 0.000235541 33 6 -0.000156770 -0.000046320 -0.000065687 34 6 0.000021764 -0.000408208 -0.000222729 35 1 -0.000250642 -0.000067204 0.000154697 36 1 0.000369546 0.000344468 0.000385734 37 1 -0.000144870 0.000171193 -0.000309958 38 6 -0.000245352 -0.000257279 -0.000151747 39 1 -0.000075092 0.000049790 -0.000087649 40 1 0.000167725 0.000285053 0.000295065 41 6 -0.000025152 -0.000026943 -0.000015075 42 1 0.000001447 -0.000009246 -0.000007497 43 1 0.000015764 0.000024161 0.000016003 44 6 0.000066832 0.000018286 -0.000006315 45 6 -0.000050326 0.000064390 0.000048688 46 1 0.000008005 0.000005573 0.000020186 47 6 -0.000107863 0.000004334 -0.000024485 48 1 0.000056769 0.000121556 -0.000028068 49 1 -0.000037581 -0.000018004 0.000076437 50 1 0.000061980 -0.000076297 -0.000028056 51 6 -0.000089937 -0.000047773 -0.000134984 52 1 0.000144724 0.000036382 -0.000108753 53 1 0.000041999 0.000046527 0.000141652 54 17 -0.000099332 -0.000003002 0.000005299 55 7 -0.000451475 0.000151179 0.000772941 56 1 0.000153022 -0.000456724 -0.000032991 57 1 0.000361633 0.000383071 -0.000512634 58 1 -0.000036749 -0.000109102 -0.000030584 59 1 -0.000058847 0.000066881 -0.000173393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864858 RMS 0.000292469 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 = 0.16447 NET REACTION COORDINATE UP TO THIS POINT = 35.62935 # 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 -0.498492 -2.767274 -1.005701 2 6 0 -3.091136 0.479304 0.598535 3 6 0 -3.337881 -0.832643 0.738594 4 6 0 -2.622820 -1.616734 1.813119 5 6 0 -1.720430 -2.739221 1.256390 6 6 0 -0.790528 -2.218457 0.194091 7 1 0 -2.404022 0.935362 1.310481 8 1 0 -2.014858 -0.931801 2.414059 9 1 0 -3.346763 -2.076255 2.497522 10 1 0 -1.161843 -3.168178 2.100988 11 1 0 -2.335848 -3.552245 0.864544 12 1 0 -0.414581 -1.207275 0.373619 13 6 0 0.330290 -2.017871 -2.012351 14 1 0 1.181385 -2.614512 -2.367249 15 1 0 -0.275589 -1.799626 -2.899914 16 1 0 0.706705 -1.072515 -1.621926 17 6 0 -1.000966 -4.104505 -1.471874 18 1 0 -1.654802 -3.973519 -2.341902 19 1 0 -0.171649 -4.736395 -1.812447 20 1 0 -1.555727 -4.653143 -0.712724 21 6 0 -4.300453 -1.619190 -0.104167 22 1 0 -5.042998 -2.115537 0.529411 23 1 0 -4.842569 -1.000889 -0.819082 24 1 0 -3.789448 -2.408239 -0.668202 25 6 0 -3.635323 1.424745 -0.427740 26 1 0 -4.124856 0.882545 -1.240846 27 1 0 -4.408679 2.058978 0.024316 28 6 0 -2.535755 2.328169 -1.030780 29 1 0 -1.723659 1.695669 -1.400351 30 1 0 -2.956369 2.835776 -1.906488 31 6 0 -0.853037 3.321384 0.577239 32 1 0 -0.609161 4.158453 1.232910 33 6 0 -2.021293 3.382040 -0.081311 34 6 0 -2.927207 4.570552 0.096955 35 1 0 -3.926189 4.270863 0.428109 36 1 0 -2.530718 5.277372 0.828414 37 1 0 -3.059858 5.100893 -0.851917 38 6 0 0.194027 2.247515 0.544901 39 1 0 0.279972 1.815882 1.551816 40 1 0 -0.091595 1.427420 -0.119046 41 6 0 1.569524 2.799182 0.113635 42 1 0 1.534725 3.043465 -0.951503 43 1 0 1.745517 3.743295 0.644290 44 6 0 2.725567 1.875022 0.401750 45 6 0 3.327866 1.207618 -0.602403 46 1 0 2.946230 1.335439 -1.612581 47 6 0 3.160338 1.825997 1.838284 48 1 0 3.622391 2.779677 2.119895 49 1 0 2.296140 1.699130 2.498434 50 1 0 3.874262 1.031267 2.062055 51 6 0 4.550860 0.391722 -0.483280 52 1 0 5.275745 0.609097 -1.266699 53 1 0 5.036663 0.435685 0.487679 54 17 0 4.248722 -1.433190 -0.765861 55 7 0 2.067663 -3.052367 0.886588 56 1 0 2.353158 -4.018742 0.725697 57 1 0 2.741594 -2.414556 0.409729 58 1 0 2.072176 -2.868182 1.888400 59 1 0 1.093432 -2.894790 0.497554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2263603 0.1685477 0.1105667 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.4299733239 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000039 -0.000012 0.000093 Rot= 1.000000 0.000011 -0.000012 -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) = -1298.97821072 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 0.97669561D+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 -0.000294795 -0.000500962 -0.000268895 2 6 -0.000118627 -0.000294228 -0.000376201 3 6 0.000088516 0.000229289 0.000282367 4 6 -0.000014056 0.000084692 -0.000082545 5 6 0.000143530 -0.000048758 -0.000079634 6 6 -0.000455430 0.000727522 0.000945327 7 1 0.000296577 0.000265092 0.000362634 8 1 0.000025677 -0.000005534 -0.000021209 9 1 0.000031216 0.000009465 -0.000042243 10 1 0.000015695 -0.000021223 0.000047817 11 1 -0.000013743 -0.000020162 -0.000022365 12 1 -0.000100783 -0.000475337 -0.000088706 13 6 0.000676700 -0.002333612 -0.001603493 14 1 -0.001094773 0.000761453 0.000120592 15 1 0.000605018 -0.000009607 0.000640630 16 1 0.000196798 0.001425739 0.000322119 17 6 0.000783641 -0.000009661 -0.000997629 18 1 0.000407691 -0.000011882 0.000384420 19 1 -0.000602977 0.000396710 0.000094823 20 1 -0.000270668 -0.000141504 0.000505423 21 6 0.000166586 0.000066167 -0.000632468 22 1 -0.000300820 -0.000309790 0.000302664 23 1 0.000123921 -0.000014378 0.000036704 24 1 -0.000208978 -0.000011422 0.000005693 25 6 -0.000175071 -0.000045641 -0.000202650 26 1 0.000110198 0.000071580 0.000144180 27 1 0.000036999 0.000021438 -0.000016347 28 6 -0.000217231 0.000046698 0.000124729 29 1 0.000173894 -0.000218827 -0.000100169 30 1 -0.000077731 0.000018459 -0.000107765 31 6 0.000058661 0.000358901 0.000129775 32 1 -0.000112114 -0.000210168 -0.000179426 33 6 0.000053351 0.000223710 0.000103933 34 6 0.000659275 0.000064439 0.000428359 35 1 -0.000472810 -0.000241998 0.000253096 36 1 -0.000118297 -0.000022416 -0.000077455 37 1 0.000049272 0.000133524 -0.000443784 38 6 0.000187319 0.000148691 0.000245043 39 1 0.000032559 0.000005341 0.000065554 40 1 -0.000140346 -0.000252059 -0.000243811 41 6 -0.000054327 -0.000064973 -0.000010950 42 1 -0.000000815 0.000008649 0.000014723 43 1 -0.000008693 -0.000027426 -0.000010906 44 6 -0.000004136 0.000025683 0.000007578 45 6 0.000078452 0.000023132 -0.000037340 46 1 0.000000771 -0.000004645 0.000023461 47 6 0.000088736 0.000129417 0.000475829 48 1 -0.000199694 -0.000633804 -0.000114769 49 1 0.000520986 0.000106178 -0.000301475 50 1 -0.000388745 0.000414904 -0.000027819 51 6 0.000225551 0.000160553 -0.000046440 52 1 -0.000215962 -0.000092844 0.000203420 53 1 -0.000081807 -0.000070318 -0.000215562 54 17 -0.000060973 0.000095353 -0.000003448 55 7 0.000337013 -0.000461696 -0.001039975 56 1 -0.000250217 0.001021091 0.000145243 57 1 -0.000472590 -0.000575313 0.000653949 58 1 -0.000000108 0.000176895 -0.000025935 59 1 0.000352713 -0.000090574 0.000351330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333612 RMS 0.000392956 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 = 0.17157 NET REACTION COORDINATE UP TO THIS POINT = 35.80092 # 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 -0.497348 -2.769551 -1.004736 2 6 0 -3.091342 0.479443 0.597846 3 6 0 -3.338254 -0.832271 0.737968 4 6 0 -2.623805 -1.616295 1.812570 5 6 0 -1.721971 -2.739520 1.256331 6 6 0 -0.792441 -2.218389 0.194903 7 1 0 -2.405308 0.936783 1.312133 8 1 0 -2.014979 -0.931670 2.412934 9 1 0 -3.347978 -2.075063 2.496968 10 1 0 -1.163940 -3.168995 2.101129 11 1 0 -2.337657 -3.552077 0.863825 12 1 0 -0.415174 -1.209213 0.374126 13 6 0 0.333566 -2.023628 -2.014275 14 1 0 1.181678 -2.616964 -2.370391 15 1 0 -0.272187 -1.806335 -2.900185 16 1 0 0.705870 -1.070226 -1.627846 17 6 0 -0.999617 -4.105833 -1.471069 18 1 0 -1.651044 -3.972290 -2.339216 19 1 0 -0.173729 -4.737978 -1.811580 20 1 0 -1.556939 -4.652545 -0.710388 21 6 0 -4.300063 -1.618825 -0.107721 22 1 0 -5.044690 -2.115520 0.525243 23 1 0 -4.839229 -0.998756 -0.823269 24 1 0 -3.791292 -2.408812 -0.671459 25 6 0 -3.636170 1.425610 -0.427820 26 1 0 -4.125240 0.883928 -1.241058 27 1 0 -4.409207 2.060058 0.024408 28 6 0 -2.535786 2.328247 -1.030099 29 1 0 -1.723705 1.693212 -1.398430 30 1 0 -2.954897 2.834731 -1.907435 31 6 0 -0.851666 3.323341 0.576250 32 1 0 -0.606387 4.161666 1.229491 33 6 0 -2.020577 3.383479 -0.081366 34 6 0 -2.927334 4.570548 0.100766 35 1 0 -3.913502 4.271830 0.475187 36 1 0 -2.510921 5.295495 0.803253 37 1 0 -3.096607 5.079545 -0.855500 38 6 0 0.194097 2.247916 0.546724 39 1 0 0.279827 1.819799 1.555188 40 1 0 -0.093159 1.425735 -0.114986 41 6 0 1.569092 2.798282 0.113493 42 1 0 1.533191 3.041414 -0.951809 43 1 0 1.745428 3.742984 0.642820 44 6 0 2.725686 1.875118 0.401559 45 6 0 3.328541 1.208842 -0.603008 46 1 0 2.946315 1.336647 -1.612914 47 6 0 3.161874 1.826230 1.837617 48 1 0 3.622638 2.778726 2.118313 49 1 0 2.301260 1.697575 2.499287 50 1 0 3.877037 1.034064 2.059792 51 6 0 4.551234 0.392779 -0.484689 52 1 0 5.274047 0.607646 -1.269445 53 1 0 5.038958 0.436694 0.484743 54 17 0 4.247369 -1.432010 -0.765094 55 7 0 2.067207 -3.053374 0.886634 56 1 0 2.352968 -4.016886 0.725290 57 1 0 2.740992 -2.416346 0.414242 58 1 0 2.070697 -2.868420 1.888449 59 1 0 1.094115 -2.895746 0.500318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2262697 0.1685533 0.1105434 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.3023465216 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000001 -0.000034 0.000014 Rot= 1.000000 0.000009 -0.000020 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97821111 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 0.10378912D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200776 0.000492058 0.000450926 2 6 0.000075443 0.000456355 0.000291076 3 6 -0.000074420 -0.000342201 -0.000323129 4 6 0.000005136 -0.000071526 -0.000027478 5 6 -0.000181375 0.000005071 0.000001692 6 6 0.000354471 -0.000764493 -0.001010996 7 1 -0.000214723 -0.000161134 -0.000265812 8 1 -0.000019137 0.000020016 0.000022379 9 1 -0.000032150 -0.000012358 0.000055534 10 1 0.000004753 0.000009236 0.000003479 11 1 -0.000019312 -0.000000828 0.000030386 12 1 0.000113353 0.000430744 0.000043734 13 6 -0.000592825 0.001702257 0.001073166 14 1 0.000786194 -0.000505520 -0.000076631 15 1 -0.000242894 -0.000037441 -0.000247590 16 1 -0.000225553 -0.001204319 -0.000344170 17 6 -0.000269687 0.000030920 0.001424876 18 1 -0.000760082 0.000032188 -0.000928445 19 1 0.000635452 -0.000496739 -0.000194021 20 1 0.000212451 0.000087648 -0.000308816 21 6 -0.000235478 0.000193145 0.000347088 22 1 0.000109222 0.000192536 -0.000155771 23 1 -0.000042551 -0.000092145 0.000097103 24 1 0.000215705 -0.000110571 -0.000071919 25 6 0.000092249 -0.000009304 0.000070230 26 1 -0.000011712 -0.000020406 -0.000013702 27 1 0.000018894 -0.000022719 0.000004844 28 6 0.000278742 -0.000135914 -0.000034858 29 1 -0.000210579 0.000287696 0.000142270 30 1 0.000000025 0.000021533 0.000056644 31 6 -0.000019509 0.000134691 -0.000032314 32 1 -0.000103063 -0.000132561 -0.000096040 33 6 0.000072857 -0.000111856 -0.000010642 34 6 -0.000514612 0.000269420 0.000129803 35 1 0.000562492 0.000092709 -0.000365963 36 1 -0.000169415 -0.000165490 -0.000189564 37 1 0.000127261 -0.000239732 0.000462650 38 6 -0.000066109 0.000042511 0.000022971 39 1 0.000036170 -0.000030523 0.000017934 40 1 0.000017633 0.000050650 0.000019741 41 6 0.000035397 -0.000056559 0.000008156 42 1 0.000011022 0.000005064 -0.000028769 43 1 0.000008475 0.000039819 0.000008086 44 6 0.000047670 -0.000048873 -0.000064311 45 6 -0.000041872 0.000059538 0.000041893 46 1 0.000004353 -0.000003872 -0.000008205 47 6 0.000061695 -0.000087929 -0.000420425 48 1 0.000243488 0.000449415 0.000154519 49 1 -0.000471093 0.000006415 0.000223393 50 1 0.000209987 -0.000317823 0.000080249 51 6 -0.000155182 -0.000110394 -0.000033763 52 1 0.000205819 0.000147385 -0.000187167 53 1 0.000026330 0.000026941 0.000104977 54 17 -0.000082622 -0.000062129 0.000020178 55 7 -0.000173103 0.000621416 0.001120062 56 1 0.000251643 -0.001092501 -0.000069025 57 1 0.000365410 0.000570645 -0.000506700 58 1 0.000081849 -0.000149382 -0.000005256 59 1 -0.000543360 0.000119221 -0.000508555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702257 RMS 0.000350745 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 = 0.16541 NET REACTION COORDINATE UP TO THIS POINT = 35.96633 # 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 -0.498045 -2.770914 -1.006702 2 6 0 -3.092759 0.480238 0.598733 3 6 0 -3.339172 -0.832266 0.736673 4 6 0 -2.624576 -1.616956 1.810952 5 6 0 -1.723295 -2.740213 1.254086 6 6 0 -0.793076 -2.220075 0.191753 7 1 0 -2.406974 0.936493 1.312796 8 1 0 -2.015810 -0.932399 2.411528 9 1 0 -3.348670 -2.075670 2.495723 10 1 0 -1.164971 -3.169773 2.098694 11 1 0 -2.339811 -3.552608 0.862375 12 1 0 -0.417777 -1.208746 0.369903 13 6 0 0.332860 -2.024360 -2.014096 14 1 0 1.186424 -2.619827 -2.363690 15 1 0 -0.269230 -1.810923 -2.904379 16 1 0 0.704361 -1.075468 -1.626667 17 6 0 -0.998027 -4.109758 -1.470623 18 1 0 -1.649180 -3.982643 -2.344895 19 1 0 -0.167835 -4.743217 -1.806266 20 1 0 -1.555186 -4.655852 -0.710980 21 6 0 -4.301542 -1.617582 -0.107799 22 1 0 -5.045494 -2.113855 0.525015 23 1 0 -4.841723 -0.998250 -0.823025 24 1 0 -3.791441 -2.407170 -0.672174 25 6 0 -3.635114 1.425723 -0.428200 26 1 0 -4.122221 0.883393 -1.241890 27 1 0 -4.409050 2.060379 0.021722 28 6 0 -2.533816 2.328113 -1.028712 29 1 0 -1.720882 1.695145 -1.394815 30 1 0 -2.951929 2.834534 -1.906587 31 6 0 -0.851092 3.325254 0.576957 32 1 0 -0.608577 4.163697 1.229214 33 6 0 -2.020056 3.383490 -0.080141 34 6 0 -2.929302 4.568393 0.102657 35 1 0 -3.905515 4.267954 0.499744 36 1 0 -2.503812 5.306349 0.785952 37 1 0 -3.119530 5.061526 -0.857594 38 6 0 0.194998 2.250240 0.548953 39 1 0 0.281764 1.823558 1.558101 40 1 0 -0.093100 1.427041 -0.111194 41 6 0 1.570177 2.798970 0.113579 42 1 0 1.533430 3.040867 -0.952074 43 1 0 1.747921 3.744349 0.641564 44 6 0 2.726411 1.875202 0.401320 45 6 0 3.327998 1.208387 -0.603339 46 1 0 2.945069 1.335893 -1.612975 47 6 0 3.164405 1.826883 1.837139 48 1 0 3.650099 2.769175 2.110453 49 1 0 2.301831 1.725537 2.500817 50 1 0 3.859306 1.018546 2.064598 51 6 0 4.551018 0.392640 -0.485300 52 1 0 5.274777 0.609487 -1.269879 53 1 0 5.038056 0.436852 0.484790 54 17 0 4.247602 -1.432532 -0.765798 55 7 0 2.065673 -3.047918 0.890498 56 1 0 2.354698 -4.015191 0.737221 57 1 0 2.738753 -2.411068 0.412023 58 1 0 2.067963 -2.857013 1.891199 59 1 0 1.091406 -2.895177 0.497536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2262121 0.1685395 0.1105171 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.1780333821 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000050 -0.000043 0.000059 Rot= 1.000000 0.000031 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) = -1298.97820421 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10760364D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220900 -0.000625856 -0.000340464 2 6 -0.000005651 -0.000432765 -0.000089780 3 6 0.000140635 0.000482457 0.000269665 4 6 -0.000042494 0.000041313 -0.000033207 5 6 0.000071935 -0.000048608 -0.000079135 6 6 -0.000250438 0.000476223 0.000566091 7 1 0.000084230 0.000035213 0.000080959 8 1 0.000013944 -0.000014560 -0.000015059 9 1 0.000027478 -0.000015868 -0.000040104 10 1 -0.000008982 -0.000005108 -0.000022127 11 1 0.000053206 0.000015173 -0.000020931 12 1 -0.000081392 -0.000270821 -0.000026875 13 6 0.000648410 -0.001804638 -0.000921183 14 1 -0.000875644 0.000602494 0.000162204 15 1 0.000195429 -0.000003699 0.000246782 16 1 0.000282848 0.001196454 0.000290167 17 6 0.000143532 -0.000180290 -0.001447070 18 1 0.000841057 -0.000029622 0.001128550 19 1 -0.000534869 0.000479906 0.000152740 20 1 -0.000238621 -0.000091301 0.000293943 21 6 0.000173672 -0.000175894 -0.000434787 22 1 -0.000122805 -0.000123874 0.000122218 23 1 0.000002594 0.000040435 0.000015820 24 1 -0.000165045 0.000067952 0.000099542 25 6 0.000002091 0.000087063 0.000060219 26 1 -0.000092058 -0.000069408 -0.000129628 27 1 -0.000086756 0.000067487 0.000023383 28 6 -0.000226867 0.000257212 0.000122054 29 1 0.000270287 -0.000346800 -0.000200002 30 1 0.000039835 -0.000025116 0.000034663 31 6 -0.000004826 -0.000306838 -0.000188672 32 1 0.000251681 0.000395457 0.000339352 33 6 -0.000074294 0.000076131 -0.000082999 34 6 -0.000207247 0.000202661 0.000012777 35 1 0.000211484 0.000208345 -0.000236160 36 1 -0.000242254 -0.000291865 -0.000083314 37 1 0.000053878 -0.000047772 0.000377791 38 6 0.000081525 -0.000056722 0.000005307 39 1 -0.000021647 0.000012298 -0.000056610 40 1 0.000068877 0.000034823 0.000051855 41 6 0.000001005 0.000091564 -0.000002379 42 1 0.000004102 0.000005160 0.000038682 43 1 -0.000002330 -0.000035905 -0.000008855 44 6 -0.000073616 0.000089892 0.000135425 45 6 0.000073588 -0.000114902 -0.000149206 46 1 -0.000000964 -0.000012196 -0.000034502 47 6 -0.000133085 0.000027314 -0.000412651 48 1 0.000207183 0.000487097 0.000047310 49 1 -0.000436233 -0.000040692 0.000256287 50 1 0.000340847 -0.000452619 0.000046146 51 6 0.000182219 0.000071245 -0.000127089 52 1 -0.000194282 -0.000122930 0.000199823 53 1 -0.000025159 -0.000018552 -0.000051117 54 17 -0.000035651 0.000115333 -0.000020045 55 7 0.000065745 -0.001004456 -0.000987884 56 1 -0.000401810 0.001584692 0.000125218 57 1 -0.000284313 -0.000526382 0.000442375 58 1 -0.000156357 0.000152460 -0.000127014 59 1 0.000713274 -0.000107795 0.000621497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804638 RMS 0.000362855 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 = 0.16042 NET REACTION COORDINATE UP TO THIS POINT = 36.12675 # 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 -0.497176 -2.774220 -1.006491 2 6 0 -3.092875 0.480004 0.598224 3 6 0 -3.339804 -0.831613 0.736828 4 6 0 -2.625501 -1.617461 1.810390 5 6 0 -1.724573 -2.740682 1.252622 6 6 0 -0.794962 -2.219808 0.190898 7 1 0 -2.406868 0.935879 1.312318 8 1 0 -2.016343 -0.933803 2.411541 9 1 0 -3.349888 -2.076804 2.494300 10 1 0 -1.166540 -3.171538 2.096690 11 1 0 -2.341048 -3.552443 0.859747 12 1 0 -0.421616 -1.207878 0.367588 13 6 0 0.333494 -2.028281 -2.015386 14 1 0 1.185164 -2.620171 -2.366473 15 1 0 -0.270431 -1.816802 -2.904523 16 1 0 0.702062 -1.072615 -1.631017 17 6 0 -0.995293 -4.113950 -1.469638 18 1 0 -1.644902 -3.985276 -2.339180 19 1 0 -0.166323 -4.745488 -1.805158 20 1 0 -1.552786 -4.659512 -0.708487 21 6 0 -4.301456 -1.617418 -0.109336 22 1 0 -5.044770 -2.116289 0.522986 23 1 0 -4.842887 -0.997259 -0.822957 24 1 0 -3.791322 -2.405333 -0.674763 25 6 0 -3.635548 1.426760 -0.428014 26 1 0 -4.123386 0.885283 -1.242614 27 1 0 -4.409383 2.061660 0.022450 28 6 0 -2.533209 2.328942 -1.027845 29 1 0 -1.720637 1.693583 -1.394943 30 1 0 -2.950373 2.835967 -1.905677 31 6 0 -0.850077 3.326021 0.577842 32 1 0 -0.604512 4.165014 1.231381 33 6 0 -2.019647 3.384295 -0.078818 34 6 0 -2.930625 4.567953 0.105116 35 1 0 -3.910883 4.265102 0.485988 36 1 0 -2.514996 5.297269 0.801425 37 1 0 -3.109745 5.071364 -0.850187 38 6 0 0.196559 2.251387 0.548809 39 1 0 0.283657 1.824956 1.557880 40 1 0 -0.090031 1.427908 -0.110770 41 6 0 1.571324 2.800721 0.113457 42 1 0 1.534582 3.043981 -0.951807 43 1 0 1.750038 3.745177 0.642731 44 6 0 2.726427 1.875549 0.400341 45 6 0 3.327754 1.208359 -0.604491 46 1 0 2.945284 1.335577 -1.614390 47 6 0 3.165322 1.826936 1.836179 48 1 0 3.688361 2.754235 2.097685 49 1 0 2.299496 1.766159 2.502530 50 1 0 3.830060 0.993517 2.070908 51 6 0 4.550600 0.392655 -0.484951 52 1 0 5.275030 0.608785 -1.268113 53 1 0 5.036058 0.436906 0.485852 54 17 0 4.246904 -1.431924 -0.765905 55 7 0 2.064932 -3.045476 0.891880 56 1 0 2.352125 -4.009152 0.737950 57 1 0 2.738992 -2.410682 0.416447 58 1 0 2.064732 -2.852622 1.892466 59 1 0 1.093064 -2.891097 0.502239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2261154 0.1685510 0.1104905 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.0714807783 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000014 0.000034 0.000055 Rot= 1.000000 -0.000000 0.000009 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) = -1298.97821299 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10919928D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068821 0.000407238 0.000617007 2 6 -0.000031150 0.000452964 -0.000091878 3 6 -0.000153286 -0.000602278 -0.000168902 4 6 -0.000033566 -0.000037426 -0.000016379 5 6 -0.000148548 0.000079663 0.000014045 6 6 0.000180591 -0.000467505 -0.000731038 7 1 0.000089887 0.000090688 0.000079749 8 1 0.000000948 0.000002926 0.000024936 9 1 -0.000000922 0.000028483 0.000030846 10 1 0.000002012 0.000004739 0.000035977 11 1 -0.000029332 -0.000016234 0.000014866 12 1 0.000013588 -0.000095569 -0.000080784 13 6 -0.000386829 0.001431122 0.000415892 14 1 0.000632496 -0.000375650 -0.000108799 15 1 -0.000016672 -0.000016262 -0.000012396 16 1 -0.000339172 -0.001185333 -0.000345719 17 6 0.000354713 0.000207838 0.001718125 18 1 -0.000894648 0.000072229 -0.001239119 19 1 0.000404307 -0.000305120 -0.000189382 20 1 0.000153379 0.000093030 -0.000180611 21 6 -0.000175528 0.000152517 0.000201713 22 1 0.000047825 0.000071634 -0.000015415 23 1 0.000020859 -0.000003069 0.000015476 24 1 0.000120686 -0.000133607 -0.000124060 25 6 -0.000040184 -0.000039146 -0.000095430 26 1 0.000106204 0.000092159 0.000154773 27 1 0.000078364 -0.000079595 -0.000004710 28 6 0.000249255 -0.000335459 -0.000117127 29 1 -0.000291593 0.000333464 0.000190061 30 1 -0.000032879 -0.000001025 -0.000040030 31 6 0.000135875 0.000529159 0.000298469 32 1 -0.000316485 -0.000466495 -0.000408386 33 6 0.000145696 -0.000040993 0.000156544 34 6 0.000301376 -0.000456616 0.000101584 35 1 -0.000568682 -0.000240346 0.000158538 36 1 0.000283575 0.000337799 0.000401261 37 1 0.000067828 0.000331275 -0.000601440 38 6 0.000109155 0.000240723 0.000096615 39 1 0.000012712 -0.000052702 0.000043798 40 1 -0.000131608 -0.000156527 -0.000187962 41 6 0.000080670 0.000052125 0.000001210 42 1 -0.000009320 0.000009086 -0.000005461 43 1 -0.000020879 0.000004148 0.000015043 44 6 0.000033350 -0.000008839 -0.000094691 45 6 -0.000085280 0.000052706 0.000036776 46 1 0.000011651 0.000014873 0.000016335 47 6 0.000138763 0.000011518 0.000266116 48 1 -0.000239981 -0.000343895 -0.000076329 49 1 0.000391987 -0.000037221 -0.000204236 50 1 -0.000201817 0.000366491 -0.000066984 51 6 -0.000180659 -0.000048269 0.000181671 52 1 0.000130627 0.000056549 -0.000121717 53 1 0.000012373 0.000019360 0.000029283 54 17 -0.000035799 -0.000068259 -0.000009878 55 7 -0.000167864 0.001364083 0.001321919 56 1 0.000371967 -0.001568183 -0.000065162 57 1 0.000346461 0.000475753 -0.000417929 58 1 0.000178053 -0.000269211 -0.000209550 59 1 -0.000743373 0.000064491 -0.000607123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718125 RMS 0.000370670 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 = 0.16664 NET REACTION COORDINATE UP TO THIS POINT = 36.29338 # 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 -0.497391 -2.773739 -1.006560 2 6 0 -3.092544 0.479948 0.598561 3 6 0 -3.339560 -0.832589 0.736152 4 6 0 -2.625633 -1.617780 1.810263 5 6 0 -1.725080 -2.741143 1.252720 6 6 0 -0.794568 -2.221770 0.190473 7 1 0 -2.407035 0.936152 1.313747 8 1 0 -2.016557 -0.934032 2.411458 9 1 0 -3.350049 -2.076653 2.494482 10 1 0 -1.167184 -3.171969 2.096902 11 1 0 -2.342117 -3.552752 0.860271 12 1 0 -0.419571 -1.211382 0.367233 13 6 0 0.333656 -2.028858 -2.016055 14 1 0 1.186232 -2.624336 -2.366148 15 1 0 -0.269458 -1.815478 -2.905323 16 1 0 0.705241 -1.079387 -1.629647 17 6 0 -0.995283 -4.113052 -1.468086 18 1 0 -1.646740 -3.988662 -2.343261 19 1 0 -0.164578 -4.745197 -1.803244 20 1 0 -1.552110 -4.658829 -0.707256 21 6 0 -4.301632 -1.617323 -0.109819 22 1 0 -5.043114 -2.117725 0.523123 23 1 0 -4.844182 -0.995596 -0.821586 24 1 0 -3.791590 -2.403894 -0.678621 25 6 0 -3.635144 1.426421 -0.427633 26 1 0 -4.122631 0.885067 -1.241708 27 1 0 -4.408882 2.060609 0.023620 28 6 0 -2.533739 2.329082 -1.028010 29 1 0 -1.721179 1.696175 -1.395139 30 1 0 -2.951855 2.836740 -1.905095 31 6 0 -0.850694 3.326044 0.578638 32 1 0 -0.610217 4.162969 1.233177 33 6 0 -2.020191 3.383380 -0.077757 34 6 0 -2.929644 4.568404 0.105792 35 1 0 -3.926438 4.264633 0.443082 36 1 0 -2.532236 5.276078 0.836241 37 1 0 -3.069426 5.099818 -0.842353 38 6 0 0.196606 2.252056 0.547087 39 1 0 0.283571 1.821006 1.554416 40 1 0 -0.091455 1.431016 -0.116589 41 6 0 1.571708 2.802247 0.113718 42 1 0 1.535583 3.048281 -0.950937 43 1 0 1.749983 3.745260 0.645716 44 6 0 2.725987 1.875960 0.399584 45 6 0 3.327067 1.208415 -0.605104 46 1 0 2.945871 1.336177 -1.615449 47 6 0 3.166501 1.827369 1.834905 48 1 0 3.700833 2.748823 2.090778 49 1 0 2.302948 1.779316 2.503663 50 1 0 3.821827 0.987881 2.070947 51 6 0 4.549528 0.392441 -0.483764 52 1 0 5.275890 0.608845 -1.265532 53 1 0 5.033162 0.436586 0.488044 54 17 0 4.246830 -1.432291 -0.766117 55 7 0 2.064846 -3.043768 0.893249 56 1 0 2.352682 -4.012638 0.743734 57 1 0 2.739145 -2.409700 0.412429 58 1 0 2.067504 -2.850471 1.892955 59 1 0 1.090262 -2.892549 0.499777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260907 0.1685646 0.1104873 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2029.0445291364 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46773718/Gau-669264.chk" B after Tr= 0.000069 -0.000017 -0.000016 Rot= 1.000000 -0.000014 0.000020 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) = -1298.97821508 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11064449D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041329 -0.000536861 -0.000820797 2 6 0.000075401 -0.000327948 0.000132779 3 6 0.000153025 0.000555317 0.000047533 4 6 0.000020298 -0.000007140 -0.000060665 5 6 0.000029909 -0.000183656 -0.000108587 6 6 -0.000210694 0.000229418 0.000614106 7 1 -0.000125433 -0.000117994 -0.000175570 8 1 -0.000004578 0.000006262 -0.000035584 9 1 0.000001269 -0.000023964 -0.000006700 10 1 0.000013896 -0.000008180 0.000006532 11 1 0.000003390 -0.000000131 0.000010346 12 1 0.000099404 0.000519542 0.000163985 13 6 0.000261289 -0.001410516 -0.000257065 14 1 -0.000626815 0.000378427 0.000138748 15 1 0.000080070 -0.000016611 0.000102550 16 1 0.000323768 0.001109308 0.000235647 17 6 -0.000637845 -0.000594290 -0.001647802 18 1 0.001000135 -0.000033701 0.001435661 19 1 -0.000300954 0.000210572 0.000126639 20 1 -0.000046362 0.000009030 0.000018762 21 6 0.000060803 -0.000055033 -0.000311834 22 1 -0.000067191 -0.000005035 -0.000047249 23 1 0.000020510 -0.000138256 0.000152288 24 1 -0.000103142 0.000143324 0.000166735 25 6 0.000132939 0.000060201 0.000099083 26 1 -0.000106400 -0.000093455 -0.000123411 27 1 0.000002223 0.000028355 -0.000028554 28 6 -0.000200770 0.000432235 0.000230535 29 1 0.000256427 -0.000294649 -0.000188071 30 1 -0.000037895 0.000014170 -0.000017834 31 6 -0.000191436 -0.000666435 -0.000220201 32 1 0.000339553 0.000473489 0.000460779 33 6 -0.000322864 0.000093443 -0.000020848 34 6 0.000106353 0.000292900 0.000208493 35 1 0.000105823 -0.000082875 -0.000038089 36 1 -0.000122609 -0.000096325 -0.000198891 37 1 0.000046211 -0.000127121 0.000001526 38 6 -0.000133051 -0.000228657 -0.000283225 39 1 -0.000015361 0.000038599 -0.000048851 40 1 0.000196080 0.000259862 0.000262984 41 6 -0.000024378 0.000084041 0.000007442 42 1 0.000011151 -0.000007429 -0.000001409 43 1 0.000013709 0.000008636 -0.000003780 44 6 -0.000012309 -0.000005716 -0.000096739 45 6 -0.000074645 0.000032953 -0.000021414 46 1 -0.000008380 -0.000008601 0.000052116 47 6 0.000133358 0.000018281 -0.000187556 48 1 0.000017023 0.000123932 0.000107633 49 1 -0.000151276 -0.000070157 0.000051603 50 1 0.000124263 -0.000031176 0.000050734 51 6 0.000025318 0.000002863 0.000028901 52 1 -0.000035660 0.000012676 0.000020256 53 1 -0.000009212 -0.000023169 -0.000026872 54 17 -0.000053790 -0.000028705 -0.000020765 55 7 0.000130527 -0.001807833 -0.001477052 56 1 -0.000500388 0.002071794 0.000114131 57 1 -0.000415336 -0.000519103 0.000491391 58 1 -0.000177683 0.000369180 0.000297438 59 1 0.000891008 -0.000028088 0.000638057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071794 RMS 0.000397373 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 = 0.16894 NET REACTION COORDINATE UP TO THIS POINT = 36.46233 # 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 -0.496708 -2.777359 -1.006449 2 6 0 -3.091282 0.479887 0.597100 3 6 0 -3.339627 -0.831599 0.735766 4 6 0 -2.625618 -1.617858 1.809418 5 6 0 -1.725514 -2.741878 1.252070 6 6 0 -0.795424 -2.221247 0.190307 7 1 0 -2.404151 0.934791 1.310294 8 1 0 -2.015738 -0.934429 2.410098 9 1 0 -3.350104 -2.076070 2.493983 10 1 0 -1.167910 -3.172797 2.096444 11 1 0 -2.342494 -3.553403 0.859353 12 1 0 -0.424604 -1.206661 0.365532 13 6 0 0.332233 -2.030408 -2.015041 14 1 0 1.183072 -2.622896 -2.368756 15 1 0 -0.273233 -1.816326 -2.902289 16 1 0 0.703284 -1.076778 -1.629723 17 6 0 -0.992696 -4.119168 -1.468117 18 1 0 -1.644438 -3.991953 -2.336600 19 1 0 -0.162202 -4.749052 -1.804979 20 1 0 -1.547179 -4.665517 -0.705979 21 6 0 -4.302409 -1.616342 -0.109114 22 1 0 -5.044771 -2.115378 0.523446 23 1 0 -4.844653 -0.996875 -0.821974 24 1 0 -3.792146 -2.403690 -0.675279 25 6 0 -3.634125 1.427113 -0.428279 26 1 0 -4.122464 0.886203 -1.242751 27 1 0 -4.407971 2.060497 0.023953 28 6 0 -2.534179 2.332052 -1.028144 29 1 0 -1.721784 1.699762 -1.399194 30 1 0 -2.954760 2.841491 -1.903210 31 6 0 -0.851786 3.323576 0.581832 32 1 0 -0.609231 4.158552 1.240633 33 6 0 -2.020801 3.383850 -0.075487 34 6 0 -2.928106 4.570390 0.105277 35 1 0 -3.937067 4.265056 0.406145 36 1 0 -2.548002 5.262764 0.860172 37 1 0 -3.034800 5.119339 -0.838636 38 6 0 0.196707 2.251132 0.546101 39 1 0 0.284439 1.817662 1.552157 40 1 0 -0.088804 1.431933 -0.119108 41 6 0 1.571598 2.803597 0.114136 42 1 0 1.535977 3.050800 -0.950307 43 1 0 1.749102 3.746097 0.647317 44 6 0 2.726589 1.877479 0.399328 45 6 0 3.326066 1.208460 -0.605099 46 1 0 2.943438 1.334987 -1.614924 47 6 0 3.167994 1.829139 1.834333 48 1 0 3.683477 2.758487 2.096849 49 1 0 2.305515 1.760034 2.501828 50 1 0 3.839031 1.002127 2.066740 51 6 0 4.548742 0.392418 -0.484199 52 1 0 5.275073 0.609443 -1.266083 53 1 0 5.032482 0.436489 0.487599 54 17 0 4.246142 -1.432293 -0.766280 55 7 0 2.064928 -3.043252 0.893191 56 1 0 2.350073 -4.007090 0.738297 57 1 0 2.739155 -2.409072 0.417263 58 1 0 2.066281 -2.850441 1.894283 59 1 0 1.092698 -2.887890 0.504238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2259722 0.1685971 0.1104642 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2028.9724351514 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000017 0.000104 -0.000001 Rot= 1.000000 -0.000006 0.000016 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.97821556 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97489834D+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 -0.000183565 0.000369871 0.001119155 2 6 0.000054708 0.000144411 -0.000234914 3 6 -0.000001101 -0.000272527 0.000103270 4 6 -0.000053421 0.000013377 -0.000010410 5 6 -0.000063306 0.000135501 0.000021546 6 6 0.000224051 -0.000054053 -0.000780450 7 1 0.000179981 0.000165338 0.000209205 8 1 0.000007375 0.000011040 0.000019776 9 1 -0.000013355 0.000008653 0.000003969 10 1 -0.000005900 0.000003714 0.000005529 11 1 0.000004516 0.000006315 -0.000014074 12 1 -0.000211898 -0.000969446 -0.000257268 13 6 0.000089030 0.000881191 -0.000006601 14 1 0.000344734 -0.000199249 -0.000091636 15 1 -0.000032813 -0.000007262 -0.000147949 16 1 -0.000304255 -0.000807870 -0.000201531 17 6 0.000842609 0.000550245 0.001416521 18 1 -0.000772257 0.000016661 -0.001121333 19 1 0.000081533 -0.000054151 -0.000091412 20 1 -0.000008474 -0.000021774 0.000045725 21 6 0.000068283 -0.000113002 0.000039970 22 1 -0.000106853 -0.000085929 0.000152952 23 1 -0.000097720 0.000259109 -0.000185896 24 1 0.000037626 -0.000196819 -0.000131793 25 6 -0.000104502 -0.000031386 -0.000072447 26 1 0.000068061 0.000053657 0.000055293 27 1 -0.000027131 0.000007154 0.000009981 28 6 -0.000008085 -0.000093450 -0.000177505 29 1 -0.000060176 0.000083649 0.000044739 30 1 0.000030567 -0.000004053 0.000046241 31 6 0.000028291 0.000220670 0.000247828 32 1 -0.000130925 -0.000174398 -0.000193408 33 6 0.000256245 -0.000068228 0.000134367 34 6 -0.000349978 0.000618799 -0.000015273 35 1 0.000735284 0.000339621 -0.000164342 36 1 -0.000311262 -0.000356973 -0.000547130 37 1 -0.000124448 -0.000404222 0.000736682 38 6 0.000177828 0.000072699 0.000137843 39 1 0.000034646 -0.000022712 0.000048989 40 1 -0.000145540 -0.000233992 -0.000194434 41 6 0.000016952 0.000052231 0.000069911 42 1 -0.000010875 -0.000015956 0.000023382 43 1 -0.000019238 -0.000023705 -0.000021601 44 6 -0.000042875 0.000080744 0.000131022 45 6 0.000087945 -0.000056824 -0.000063809 46 1 0.000004273 -0.000002627 -0.000052878 47 6 -0.000133684 0.000016600 -0.000442720 48 1 0.000226150 0.000581484 0.000109010 49 1 -0.000506854 -0.000046457 0.000301539 50 1 0.000352284 -0.000438516 0.000050029 51 6 0.000073044 0.000032998 -0.000072174 52 1 -0.000121991 -0.000056862 0.000090052 53 1 -0.000005851 -0.000010005 -0.000099845 54 17 -0.000032419 0.000072007 -0.000019306 55 7 -0.000397467 0.001682534 0.001706978 56 1 0.000507149 -0.001774836 -0.000046196 57 1 0.000384652 0.000455895 -0.000463322 58 1 0.000142281 -0.000398927 -0.000623885 59 1 -0.000671880 0.000060042 -0.000535964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774836 RMS 0.000382360 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 = 0.16527 NET REACTION COORDINATE UP TO THIS POINT = 36.62760 # 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 -0.496755 -2.777478 -1.006365 2 6 0 -3.090459 0.479787 0.596583 3 6 0 -3.339391 -0.831973 0.735112 4 6 0 -2.626190 -1.617953 1.809095 5 6 0 -1.726717 -2.742301 1.251464 6 6 0 -0.796327 -2.223161 0.189182 7 1 0 -2.404124 0.935435 1.311273 8 1 0 -2.016229 -0.934600 2.409840 9 1 0 -3.351097 -2.075855 2.493447 10 1 0 -1.168860 -3.173445 2.095615 11 1 0 -2.344511 -3.553432 0.859234 12 1 0 -0.422593 -1.213134 0.364870 13 6 0 0.334087 -2.033982 -2.017671 14 1 0 1.184880 -2.629695 -2.368968 15 1 0 -0.270321 -1.821051 -2.906483 16 1 0 0.705368 -1.082307 -1.632897 17 6 0 -0.992836 -4.118536 -1.465361 18 1 0 -1.647171 -3.995681 -2.337015 19 1 0 -0.163203 -4.749319 -1.802837 20 1 0 -1.545777 -4.664983 -0.701952 21 6 0 -4.302195 -1.616526 -0.111018 22 1 0 -5.045931 -2.114640 0.521958 23 1 0 -4.842829 -0.994254 -0.824525 24 1 0 -3.793550 -2.405383 -0.677353 25 6 0 -3.633922 1.427308 -0.428363 26 1 0 -4.121010 0.886774 -1.243402 27 1 0 -4.408418 2.059711 0.024170 28 6 0 -2.534844 2.333590 -1.028058 29 1 0 -1.723097 1.702305 -1.402718 30 1 0 -2.957593 2.845349 -1.900768 31 6 0 -0.851204 3.322123 0.584238 32 1 0 -0.609024 4.155982 1.243682 33 6 0 -2.019567 3.384031 -0.073893 34 6 0 -2.926198 4.571694 0.105824 35 1 0 -3.933935 4.267894 0.405472 36 1 0 -2.548780 5.264639 0.858553 37 1 0 -3.033004 5.118392 -0.837044 38 6 0 0.197000 2.249002 0.546626 39 1 0 0.285676 1.813784 1.551931 40 1 0 -0.090055 1.430764 -0.120470 41 6 0 1.571212 2.802940 0.114696 42 1 0 1.535057 3.049813 -0.949752 43 1 0 1.747024 3.745852 0.647392 44 6 0 2.727735 1.878591 0.399836 45 6 0 3.326429 1.209238 -0.605183 46 1 0 2.941522 1.335165 -1.614323 47 6 0 3.167983 1.831399 1.834847 48 1 0 3.644880 2.779276 2.109551 49 1 0 2.305442 1.720539 2.499196 50 1 0 3.871507 1.028274 2.060199 51 6 0 4.549113 0.392907 -0.487907 52 1 0 5.271022 0.608052 -1.273600 53 1 0 5.037884 0.437631 0.480943 54 17 0 4.245436 -1.432028 -0.766535 55 7 0 2.062982 -3.040712 0.896469 56 1 0 2.353391 -4.008397 0.745996 57 1 0 2.736798 -2.405680 0.417238 58 1 0 2.064232 -2.848017 1.896156 59 1 0 1.089471 -2.889864 0.501968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2258944 0.1686190 0.1104645 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2028.8666025311 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= -0.000056 -0.000074 -0.000062 Rot= 1.000000 0.000006 0.000002 -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) = -1298.97822745 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 0.98383100D+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 0.000168590 -0.000500268 -0.000828929 2 6 0.000070187 0.000067705 0.000087728 3 6 0.000019029 -0.000028752 -0.000196760 4 6 0.000043722 -0.000015242 -0.000049505 5 6 -0.000056214 -0.000097915 -0.000003893 6 6 -0.000163076 -0.000465832 0.000262751 7 1 -0.000121719 -0.000109916 -0.000156965 8 1 -0.000005440 -0.000014323 0.000004981 9 1 0.000021349 -0.000017151 0.000001027 10 1 -0.000017335 0.000000345 -0.000027325 11 1 0.000013360 0.000003451 0.000006837 12 1 0.000266213 0.001117317 0.000203395 13 6 -0.000277561 -0.000399108 0.000112691 14 1 -0.000146246 0.000158794 0.000127752 15 1 0.000092923 -0.000072279 0.000221382 16 1 0.000181364 0.000324402 -0.000011510 17 6 -0.000711102 -0.000381340 -0.000756123 18 1 0.000499466 0.000008991 0.000778159 19 1 0.000184095 -0.000010700 -0.000026652 20 1 -0.000037742 0.000077312 -0.000050962 21 6 -0.000338533 0.000257347 -0.000064815 22 1 0.000135598 0.000187216 -0.000195143 23 1 0.000184886 -0.000375137 0.000333388 24 1 0.000017064 0.000100224 0.000040735 25 6 0.000187913 0.000071499 0.000053068 26 1 -0.000071482 -0.000054602 -0.000064146 27 1 -0.000010236 0.000007495 0.000008296 28 6 0.000162074 0.000098075 -0.000017635 29 1 -0.000130245 0.000122317 0.000124504 30 1 0.000084010 -0.000048970 0.000041527 31 6 -0.000010516 -0.000190386 0.000015503 32 1 0.000023824 0.000075380 0.000019320 33 6 -0.000111651 -0.000057187 -0.000085784 34 6 0.000162447 -0.000480894 -0.000190531 35 1 -0.000394660 -0.000145275 0.000216328 36 1 0.000395179 0.000371383 0.000430199 37 1 -0.000111996 0.000223356 -0.000431256 38 6 -0.000158517 -0.000124542 -0.000064605 39 1 -0.000040086 0.000022844 -0.000025871 40 1 0.000065176 0.000142423 0.000154696 41 6 -0.000019162 -0.000059071 0.000000696 42 1 -0.000000077 -0.000014207 -0.000016266 43 1 0.000015763 0.000011880 0.000011848 44 6 0.000097008 0.000012250 -0.000044931 45 6 -0.000075703 0.000074475 0.000087703 46 1 0.000017848 0.000014316 0.000001167 47 6 0.000072654 0.000086338 0.000308587 48 1 -0.000123014 -0.000319886 -0.000094972 49 1 0.000264682 0.000042800 -0.000144514 50 1 -0.000236466 0.000220887 -0.000043431 51 6 -0.000117336 -0.000052406 -0.000108178 52 1 0.000171210 0.000071415 -0.000139467 53 1 0.000038958 0.000045042 0.000119652 54 17 -0.000149324 -0.000033778 0.000025958 55 7 0.000441314 -0.001625901 -0.001318915 56 1 -0.000588754 0.001825813 0.000132185 57 1 -0.000233170 -0.000328112 0.000333205 58 1 -0.000168763 0.000329314 0.000425483 59 1 0.000528222 -0.000149227 0.000468332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825813 RMS 0.000314586 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 = 0.16480 NET REACTION COORDINATE UP TO THIS POINT = 36.79240 # 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 -0.496662 -2.781098 -1.006650 2 6 0 -3.090226 0.480535 0.595674 3 6 0 -3.339133 -0.831236 0.733612 4 6 0 -2.626226 -1.617779 1.807790 5 6 0 -1.726932 -2.742480 1.250963 6 6 0 -0.796162 -2.223557 0.188734 7 1 0 -2.403346 0.934982 1.309637 8 1 0 -2.016312 -0.934776 2.408990 9 1 0 -3.351454 -2.075512 2.491931 10 1 0 -1.170038 -3.174044 2.095359 11 1 0 -2.344568 -3.553445 0.858195 12 1 0 -0.426495 -1.207285 0.361504 13 6 0 0.332210 -2.035502 -2.016172 14 1 0 1.185425 -2.628006 -2.366211 15 1 0 -0.271961 -1.825430 -2.905313 16 1 0 0.701844 -1.081247 -1.633178 17 6 0 -0.991535 -4.123347 -1.465881 18 1 0 -1.643853 -3.999156 -2.335683 19 1 0 -0.159129 -4.752874 -1.801399 20 1 0 -1.545908 -4.668817 -0.702678 21 6 0 -4.302790 -1.614627 -0.111257 22 1 0 -5.048786 -2.108290 0.520547 23 1 0 -4.839791 -0.995769 -0.827838 24 1 0 -3.793928 -2.405781 -0.674146 25 6 0 -3.632996 1.428660 -0.429021 26 1 0 -4.120907 0.888353 -1.244209 27 1 0 -4.407279 2.061592 0.023523 28 6 0 -2.532764 2.334083 -1.027722 29 1 0 -1.719934 1.703084 -1.397160 30 1 0 -2.951560 2.844112 -1.902775 31 6 0 -0.851429 3.322772 0.583935 32 1 0 -0.608929 4.157522 1.241941 33 6 0 -2.019453 3.385107 -0.074748 34 6 0 -2.925852 4.572466 0.108111 35 1 0 -3.922893 4.271614 0.444577 36 1 0 -2.526747 5.279460 0.837948 37 1 0 -3.063831 5.103097 -0.839874 38 6 0 0.195864 2.249034 0.548717 39 1 0 0.284118 1.816604 1.555157 40 1 0 -0.091706 1.429250 -0.115554 41 6 0 1.570184 2.801526 0.114712 42 1 0 1.532854 3.045874 -0.950325 43 1 0 1.746307 3.745710 0.645102 44 6 0 2.727784 1.878522 0.400244 45 6 0 3.326626 1.209901 -0.605139 46 1 0 2.941226 1.336536 -1.614084 47 6 0 3.167265 1.831774 1.835377 48 1 0 3.619186 2.789847 2.117026 49 1 0 2.306804 1.694024 2.497938 50 1 0 3.890832 1.045146 2.055666 51 6 0 4.549692 0.393496 -0.490170 52 1 0 5.270298 0.608437 -1.278079 53 1 0 5.040934 0.439487 0.477777 54 17 0 4.244526 -1.431799 -0.766003 55 7 0 2.064616 -3.040286 0.896209 56 1 0 2.350923 -4.003782 0.743470 57 1 0 2.737918 -2.405645 0.419222 58 1 0 2.064758 -2.845378 1.896872 59 1 0 1.091772 -2.888347 0.506541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2258271 0.1686517 0.1104525 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2028.8817590055 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000018 0.000079 0.000076 Rot= 1.000000 0.000007 -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) = -1298.97822936 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10225003D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170416 0.000455294 0.000796515 2 6 -0.000012517 -0.000072206 -0.000153768 3 6 0.000038477 0.000184970 0.000183911 4 6 -0.000073279 0.000006014 -0.000032463 5 6 0.000013422 0.000068397 -0.000079948 6 6 0.000244139 0.000772368 -0.000279673 7 1 0.000129972 0.000105455 0.000129805 8 1 -0.000002132 0.000006277 -0.000019875 9 1 -0.000008869 0.000017426 -0.000004133 10 1 0.000029852 -0.000003028 0.000049189 11 1 -0.000022487 -0.000017664 -0.000003839 12 1 -0.000357547 -0.001456718 -0.000239877 13 6 0.000418457 0.000220946 -0.000277869 14 1 -0.000020257 -0.000014654 -0.000044968 15 1 0.000014612 0.000006646 -0.000095880 16 1 -0.000245037 -0.000337403 -0.000040315 17 6 0.000746093 -0.000087026 0.000773383 18 1 -0.000326099 -0.000001183 -0.000595655 19 1 -0.000406695 0.000136120 0.000052027 20 1 0.000120622 0.000009260 -0.000084362 21 6 0.000561895 -0.000402261 -0.000166197 22 1 -0.000263467 -0.000233451 0.000284328 23 1 -0.000299557 0.000500019 -0.000349988 24 1 -0.000088327 -0.000073724 0.000067904 25 6 -0.000159295 0.000019479 -0.000098902 26 1 0.000069371 0.000063001 0.000083072 27 1 0.000062629 -0.000039305 -0.000045846 28 6 -0.000298227 0.000096566 0.000198417 29 1 0.000310416 -0.000375233 -0.000233725 30 1 -0.000134770 0.000024206 -0.000148116 31 6 0.000014464 -0.000011720 -0.000032795 32 1 0.000084932 0.000101835 0.000090142 33 6 0.000000169 0.000232391 0.000160788 34 6 0.000521881 0.000081601 0.000423592 35 1 -0.000397697 -0.000235720 0.000173688 36 1 -0.000092685 -0.000016462 -0.000069616 37 1 0.000036396 0.000117738 -0.000412257 38 6 0.000050882 -0.000007327 0.000087999 39 1 0.000017882 0.000031890 0.000026550 40 1 0.000009307 -0.000044033 -0.000048381 41 6 -0.000074168 -0.000044945 -0.000008966 42 1 0.000003526 0.000009192 0.000015999 43 1 -0.000000705 -0.000005612 -0.000022951 44 6 -0.000014653 0.000005246 0.000017811 45 6 0.000070937 0.000030503 -0.000071572 46 1 -0.000008099 -0.000014114 0.000052631 47 6 0.000079160 0.000036957 0.000299709 48 1 -0.000100439 -0.000437183 -0.000046551 49 1 0.000369302 0.000115995 -0.000230541 50 1 -0.000327106 0.000288754 -0.000011626 51 6 0.000188764 0.000150249 -0.000121303 52 1 -0.000169831 -0.000096105 0.000171590 53 1 -0.000060774 -0.000043408 -0.000106213 54 17 -0.000024093 0.000122540 -0.000002896 55 7 -0.000778778 0.001914370 0.001614649 56 1 0.000703121 -0.002019947 -0.000055261 57 1 0.000293472 0.000360136 -0.000418062 58 1 0.000178096 -0.000399388 -0.000604002 59 1 -0.000444239 0.000197974 -0.000495309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019947 RMS 0.000359835 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 = 0.16876 NET REACTION COORDINATE UP TO THIS POINT = 36.96117 # 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 -0.495999 -2.781207 -1.006706 2 6 0 -3.090916 0.480752 0.595015 3 6 0 -3.339595 -0.830792 0.732851 4 6 0 -2.626877 -1.617965 1.806512 5 6 0 -1.728017 -2.743041 1.249502 6 6 0 -0.797023 -2.224271 0.187752 7 1 0 -2.403739 0.935035 1.308816 8 1 0 -2.016562 -0.935243 2.407578 9 1 0 -3.352357 -2.075281 2.490575 10 1 0 -1.171098 -3.174561 2.094046 11 1 0 -2.345976 -3.553879 0.856948 12 1 0 -0.424586 -1.214081 0.362570 13 6 0 0.334137 -2.037739 -2.017989 14 1 0 1.188035 -2.629795 -2.365177 15 1 0 -0.269138 -1.831004 -2.908443 16 1 0 0.699962 -1.082040 -1.635856 17 6 0 -0.990331 -4.124382 -1.463693 18 1 0 -1.641591 -4.002425 -2.336203 19 1 0 -0.160628 -4.755341 -1.797834 20 1 0 -1.545389 -4.668776 -0.700356 21 6 0 -4.302668 -1.614349 -0.113419 22 1 0 -5.048644 -2.109713 0.519347 23 1 0 -4.841426 -0.991711 -0.828567 24 1 0 -3.795093 -2.405194 -0.676924 25 6 0 -3.634316 1.429430 -0.429049 26 1 0 -4.121996 0.889859 -1.244628 27 1 0 -4.408177 2.062659 0.023537 28 6 0 -2.533043 2.333631 -1.027192 29 1 0 -1.720896 1.698643 -1.397614 30 1 0 -2.951592 2.843039 -1.903317 31 6 0 -0.849737 3.324052 0.583213 32 1 0 -0.604463 4.160835 1.238892 33 6 0 -2.018425 3.385842 -0.074550 34 6 0 -2.925870 4.571812 0.111640 35 1 0 -3.909800 4.271623 0.491314 36 1 0 -2.506580 5.297442 0.811841 37 1 0 -3.100631 5.080413 -0.843989 38 6 0 0.196442 2.249233 0.550672 39 1 0 0.284888 1.820972 1.558847 40 1 0 -0.091591 1.427214 -0.110601 41 6 0 1.569983 2.800685 0.114165 42 1 0 1.531356 3.043253 -0.951221 43 1 0 1.746750 3.745853 0.642591 44 6 0 2.727784 1.878313 0.399818 45 6 0 3.327281 1.210738 -0.605922 46 1 0 2.941454 1.337213 -1.614583 47 6 0 3.167974 1.830954 1.834770 48 1 0 3.631726 2.782381 2.113153 49 1 0 2.308903 1.705653 2.498645 50 1 0 3.881299 1.037542 2.056595 51 6 0 4.550058 0.394357 -0.490622 52 1 0 5.270368 0.607279 -1.278436 53 1 0 5.041077 0.440167 0.477272 54 17 0 4.243888 -1.430987 -0.766033 55 7 0 2.063111 -3.038512 0.899155 56 1 0 2.353892 -4.007132 0.754898 57 1 0 2.737395 -2.406008 0.416941 58 1 0 2.063141 -2.840181 1.897867 59 1 0 1.090368 -2.890195 0.503671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2258018 0.1686534 0.1104438 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2028.7929229051 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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_46773718/Gau-669264.chk" B after Tr= 0.000017 -0.000144 0.000058 Rot= 1.000000 0.000020 -0.000017 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) = -1298.97822742 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10447695D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092558 -0.000445547 -0.000208929 2 6 -0.000120763 0.000217965 -0.000094790 3 6 -0.000038745 -0.000393617 -0.000156130 4 6 0.000017769 0.000049907 -0.000037597 5 6 -0.000106274 -0.000017607 0.000039721 6 6 -0.000250835 -0.001201810 -0.000155033 7 1 0.000103422 0.000125313 0.000146966 8 1 0.000005510 0.000005116 0.000024929 9 1 -0.000007808 -0.000010800 0.000024786 10 1 -0.000003330 0.000001988 -0.000008298 11 1 -0.000003268 0.000012545 0.000002806 12 1 0.000357014 0.001356081 0.000148675 13 6 -0.000329113 0.000257828 0.000374086 14 1 0.000297631 -0.000171975 -0.000048904 15 1 -0.000043669 0.000024686 -0.000073555 16 1 0.000019651 -0.000147298 -0.000125398 17 6 -0.000607105 0.000355428 0.000026143 18 1 -0.000029225 -0.000005667 0.000152056 19 1 0.000637455 -0.000297788 -0.000138547 20 1 -0.000003487 0.000069133 -0.000059751 21 6 -0.000790478 0.000462187 0.000023248 22 1 0.000192139 0.000211589 -0.000230692 23 1 0.000344880 -0.000542745 0.000439242 24 1 0.000134996 -0.000094703 -0.000190658 25 6 0.000046815 0.000001800 0.000068041 26 1 0.000004383 -0.000007668 0.000035636 27 1 0.000022492 -0.000028038 -0.000004241 28 6 0.000485899 -0.000348844 -0.000242584 29 1 -0.000486133 0.000615951 0.000341066 30 1 0.000083565 -0.000005533 0.000142960 31 6 0.000051663 0.000273536 0.000058984 32 1 -0.000170222 -0.000273293 -0.000199431 33 6 0.000027899 -0.000153203 -0.000117550 34 6 -0.000563146 0.000276184 0.000109368 35 1 0.000660414 0.000156795 -0.000417777 36 1 -0.000230972 -0.000206928 -0.000203932 37 1 0.000137122 -0.000276401 0.000551581 38 6 0.000001882 0.000120500 0.000087512 39 1 0.000037434 -0.000040796 0.000008712 40 1 -0.000038349 -0.000032040 -0.000046075 41 6 0.000064825 -0.000015445 -0.000019078 42 1 0.000011324 0.000007600 0.000007206 43 1 0.000010522 0.000006071 0.000006283 44 6 0.000049383 -0.000044313 -0.000060464 45 6 -0.000032203 0.000048015 0.000064903 46 1 0.000010960 0.000002689 -0.000037425 47 6 -0.000053338 -0.000060755 -0.000575453 48 1 0.000315742 0.000615950 0.000130579 49 1 -0.000619850 -0.000021214 0.000330436 50 1 0.000400850 -0.000512966 0.000091974 51 6 -0.000095070 -0.000067465 0.000065415 52 1 0.000119126 0.000108133 -0.000108565 53 1 -0.000003565 -0.000007795 -0.000011312 54 17 -0.000072637 -0.000039841 0.000011562 55 7 0.000776806 -0.001783278 -0.001059657 56 1 -0.000626113 0.001896054 0.000095439 57 1 -0.000310889 -0.000293021 0.000421354 58 1 -0.000117836 0.000349703 0.000322814 59 1 0.000232286 -0.000080356 0.000277348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896054 RMS 0.000350930 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 = 0.16710 NET REACTION COORDINATE UP TO THIS POINT = 37.12826 # 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 -1298.955176 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02305 -37.12826 2 -0.02305 -36.96117 3 -0.02305 -36.79240 4 -0.02304 -36.62760 5 -0.02304 -36.46233 6 -0.02304 -36.29338 7 -0.02303 -36.12675 8 -0.02303 -35.96633 9 -0.02303 -35.80092 10 -0.02304 -35.62935 11 -0.02301 -35.46487 12 -0.02301 -35.29897 13 -0.02300 -35.13446 14 -0.02301 -34.96966 15 -0.02301 -34.80789 16 -0.02301 -34.64048 17 -0.02301 -34.47055 18 -0.02299 -34.30725 19 -0.02299 -34.14386 20 -0.02298 -33.97726 21 -0.02298 -33.80940 22 -0.02298 -33.64604 23 -0.02299 -33.48368 24 -0.02300 -33.31597 25 -0.02300 -33.14594 26 -0.02300 -32.98145 27 -0.02300 -32.81450 28 -0.02299 -32.64430 29 -0.02298 -32.47934 30 -0.02298 -32.30920 31 -0.02297 -32.14410 32 -0.02298 -31.97811 33 -0.02298 -31.80223 34 -0.02296 -31.64418 35 -0.02297 -31.46544 36 -0.02294 -31.30244 37 -0.02294 -31.13588 38 -0.02293 -30.95990 39 -0.02290 -30.79534 40 -0.02291 -30.63390 41 -0.02291 -30.47254 42 -0.02291 -30.30753 43 -0.02290 -30.13986 44 -0.02289 -29.96616 45 -0.02286 -29.80612 46 -0.02287 -29.64719 47 -0.02287 -29.48766 48 -0.02289 -29.31404 49 -0.02287 -29.14447 50 -0.02287 -28.98277 51 -0.02287 -28.81927 52 -0.02288 -28.64323 53 -0.02286 -28.47559 54 -0.02286 -28.30759 55 -0.02285 -28.13428 56 -0.02284 -27.96155 57 -0.02282 -27.79948 58 -0.02282 -27.63342 59 -0.02281 -27.46825 60 -0.02280 -27.29888 61 -0.02277 -27.12964 62 -0.02276 -26.96826 63 -0.02275 -26.81027 64 -0.02276 -26.64864 65 -0.02276 -26.48618 66 -0.02275 -26.31174 67 -0.02270 -26.15137 68 -0.02270 -25.99582 69 -0.02272 -25.83723 70 -0.02273 -25.67689 71 -0.02274 -25.51089 72 -0.02272 -25.33999 73 -0.02269 -25.17170 74 -0.02268 -25.01503 75 -0.02268 -24.85452 76 -0.02269 -24.68939 77 -0.02269 -24.52332 78 -0.02269 -24.35853 79 -0.02269 -24.18967 80 -0.02267 -24.02308 81 -0.02265 -23.85450 82 -0.02263 -23.68923 83 -0.02262 -23.52058 84 -0.02261 -23.35608 85 -0.02259 -23.19853 86 -0.02259 -23.03865 87 -0.02260 -22.87485 88 -0.02261 -22.69881 89 -0.02257 -22.53314 90 -0.02255 -22.37482 91 -0.02251 -22.21526 92 -0.02253 -22.04940 93 -0.02251 -21.88261 94 -0.02248 -21.71356 95 -0.02242 -21.55414 96 -0.02245 -21.38832 97 -0.02243 -21.23001 98 -0.02244 -21.06982 99 -0.02245 -20.90677 100 -0.02245 -20.73921 101 -0.02243 -20.56930 102 -0.02241 -20.39707 103 -0.02238 -20.22441 104 -0.02236 -20.05222 105 -0.02233 -19.87862 106 -0.02229 -19.70381 107 -0.02226 -19.53484 108 -0.02223 -19.36569 109 -0.02221 -19.19512 110 -0.02218 -19.02068 111 -0.02214 -18.84555 112 -0.02209 -18.67806 113 -0.02207 -18.50800 114 -0.02204 -18.33795 115 -0.02200 -18.16703 116 -0.02197 -17.99438 117 -0.02193 -17.82111 118 -0.02188 -17.64595 119 -0.02183 -17.47632 120 -0.02176 -17.31062 121 -0.02172 -17.14379 122 -0.02171 -16.97151 123 -0.02166 -16.79630 124 -0.02161 -16.61869 125 -0.02154 -16.44744 126 -0.02149 -16.27489 127 -0.02144 -16.10170 128 -0.02138 -15.92852 129 -0.02132 -15.75586 130 -0.02127 -15.57970 131 -0.02121 -15.40346 132 -0.02114 -15.22701 133 -0.02108 -15.05146 134 -0.02101 -14.87543 135 -0.02094 -14.69961 136 -0.02087 -14.52335 137 -0.02080 -14.34580 138 -0.02073 -14.16872 139 -0.02065 -13.99225 140 -0.02058 -13.81251 141 -0.02050 -13.63431 142 -0.02041 -13.45577 143 -0.02032 -13.28299 144 -0.02025 -13.10576 145 -0.02016 -12.93222 146 -0.02007 -12.75958 147 -0.01999 -12.58733 148 -0.01992 -12.41074 149 -0.01983 -12.23165 150 -0.01973 -12.05263 151 -0.01963 -11.87491 152 -0.01952 -11.70266 153 -0.01944 -11.52887 154 -0.01934 -11.35709 155 -0.01926 -11.17979 156 -0.01916 -11.00042 157 -0.01905 -10.82086 158 -0.01894 -10.64192 159 -0.01883 -10.46393 160 -0.01871 -10.28828 161 -0.01861 -10.11198 162 -0.01850 -9.93498 163 -0.01839 -9.75519 164 -0.01826 -9.57675 165 -0.01814 -9.39643 166 -0.01801 -9.21565 167 -0.01788 -9.03407 168 -0.01773 -8.85335 169 -0.01757 -8.67771 170 -0.01744 -8.49985 171 -0.01730 -8.32144 172 -0.01714 -8.14146 173 -0.01698 -7.96277 174 -0.01682 -7.78306 175 -0.01666 -7.60281 176 -0.01649 -7.42246 177 -0.01631 -7.24170 178 -0.01613 -7.06048 179 -0.01595 -6.87845 180 -0.01576 -6.69611 181 -0.01556 -6.51337 182 -0.01536 -6.33107 183 -0.01516 -6.14992 184 -0.01496 -5.96963 185 -0.01476 -5.78998 186 -0.01456 -5.60966 187 -0.01435 -5.43082 188 -0.01415 -5.24995 189 -0.01393 -5.06822 190 -0.01371 -4.88515 191 -0.01348 -4.70275 192 -0.01324 -4.52231 193 -0.01298 -4.34518 194 -0.01275 -4.16802 195 -0.01246 -3.99658 196 -0.01228 -3.81734 197 -0.01200 -3.63540 198 -0.01166 -3.45535 199 -0.01128 -3.27438 200 -0.01082 -3.09613 201 -0.01025 -2.91810 202 -0.00939 -2.74482 203 -0.00826 -2.56105 204 -0.00540 -2.37699 205 -0.00274 -2.19335 206 -0.00127 -2.01156 207 -0.00066 -1.83121 208 -0.00039 -1.65023 209 -0.00024 -1.46814 210 -0.00016 -1.28544 211 -0.00010 -1.10224 212 -0.00007 -0.91881 213 -0.00004 -0.73522 214 -0.00002 -0.55155 215 -0.00001 -0.36779 216 -0.00000 -0.18418 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 -0.495999 -2.781207 -1.006706 2 6 0 -3.090916 0.480752 0.595015 3 6 0 -3.339595 -0.830792 0.732851 4 6 0 -2.626877 -1.617965 1.806512 5 6 0 -1.728017 -2.743041 1.249502 6 6 0 -0.797023 -2.224271 0.187752 7 1 0 -2.403739 0.935035 1.308816 8 1 0 -2.016562 -0.935243 2.407578 9 1 0 -3.352357 -2.075281 2.490575 10 1 0 -1.171098 -3.174561 2.094046 11 1 0 -2.345976 -3.553879 0.856948 12 1 0 -0.424586 -1.214081 0.362570 13 6 0 0.334137 -2.037739 -2.017989 14 1 0 1.188035 -2.629795 -2.365177 15 1 0 -0.269138 -1.831004 -2.908443 16 1 0 0.699962 -1.082040 -1.635856 17 6 0 -0.990331 -4.124382 -1.463693 18 1 0 -1.641591 -4.002425 -2.336203 19 1 0 -0.160628 -4.755341 -1.797834 20 1 0 -1.545389 -4.668776 -0.700356 21 6 0 -4.302668 -1.614349 -0.113419 22 1 0 -5.048644 -2.109713 0.519347 23 1 0 -4.841426 -0.991711 -0.828567 24 1 0 -3.795093 -2.405194 -0.676924 25 6 0 -3.634316 1.429430 -0.429049 26 1 0 -4.121996 0.889859 -1.244628 27 1 0 -4.408177 2.062659 0.023537 28 6 0 -2.533043 2.333631 -1.027192 29 1 0 -1.720896 1.698643 -1.397614 30 1 0 -2.951592 2.843039 -1.903317 31 6 0 -0.849737 3.324052 0.583213 32 1 0 -0.604463 4.160835 1.238892 33 6 0 -2.018425 3.385842 -0.074550 34 6 0 -2.925870 4.571812 0.111640 35 1 0 -3.909800 4.271623 0.491314 36 1 0 -2.506580 5.297442 0.811841 37 1 0 -3.100631 5.080413 -0.843989 38 6 0 0.196442 2.249233 0.550672 39 1 0 0.284888 1.820972 1.558847 40 1 0 -0.091591 1.427214 -0.110601 41 6 0 1.569983 2.800685 0.114165 42 1 0 1.531356 3.043253 -0.951221 43 1 0 1.746750 3.745853 0.642591 44 6 0 2.727784 1.878313 0.399818 45 6 0 3.327281 1.210738 -0.605922 46 1 0 2.941454 1.337213 -1.614583 47 6 0 3.167974 1.830954 1.834770 48 1 0 3.631726 2.782381 2.113153 49 1 0 2.308903 1.705653 2.498645 50 1 0 3.881299 1.037542 2.056595 51 6 0 4.550058 0.394357 -0.490622 52 1 0 5.270368 0.607279 -1.278436 53 1 0 5.041077 0.440167 0.477272 54 17 0 4.243888 -1.430987 -0.766033 55 7 0 2.063111 -3.038512 0.899155 56 1 0 2.353892 -4.007132 0.754898 57 1 0 2.737395 -2.406008 0.416941 58 1 0 2.063141 -2.840181 1.897867 59 1 0 1.090368 -2.890195 0.503671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2258018 0.1686534 0.1104438 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.87684 -14.68005 -10.42786 -10.39323 -10.38323 Alpha occ. eigenvalues -- -10.37252 -10.36227 -10.36197 -10.35912 -10.35659 Alpha occ. eigenvalues -- -10.35280 -10.34742 -10.34531 -10.34402 -10.33995 Alpha occ. eigenvalues -- -10.33653 -10.32773 -10.32740 -10.32480 -10.32367 Alpha occ. eigenvalues -- -10.32191 -10.31006 -9.65532 -7.39410 -7.38644 Alpha occ. eigenvalues -- -7.38555 -1.17122 -0.99996 -0.97346 -0.95740 Alpha occ. eigenvalues -- -0.93955 -0.92592 -0.89412 -0.87929 -0.85515 Alpha occ. eigenvalues -- -0.84338 -0.83545 -0.81254 -0.80575 -0.78801 Alpha occ. eigenvalues -- -0.76879 -0.75053 -0.74718 -0.74030 -0.73038 Alpha occ. eigenvalues -- -0.72028 -0.70285 -0.65807 -0.65611 -0.63014 Alpha occ. eigenvalues -- -0.61475 -0.60838 -0.59855 -0.58962 -0.58366 Alpha occ. eigenvalues -- -0.57256 -0.56753 -0.56515 -0.56203 -0.54634 Alpha occ. eigenvalues -- -0.54201 -0.53670 -0.53261 -0.52519 -0.51996 Alpha occ. eigenvalues -- -0.51449 -0.50804 -0.50383 -0.50132 -0.49776 Alpha occ. eigenvalues -- -0.49491 -0.48867 -0.48126 -0.47879 -0.47572 Alpha occ. eigenvalues -- -0.47096 -0.46669 -0.45812 -0.45296 -0.44759 Alpha occ. eigenvalues -- -0.44646 -0.44163 -0.44077 -0.43522 -0.41429 Alpha occ. eigenvalues -- -0.41020 -0.38112 -0.37247 -0.33589 -0.32312 Alpha virt. eigenvalues -- -0.15186 -0.13593 -0.11586 -0.09966 -0.08817 Alpha virt. eigenvalues -- -0.08311 -0.07767 -0.07046 -0.06648 -0.06492 Alpha virt. eigenvalues -- -0.06339 -0.06026 -0.05627 -0.05068 -0.04759 Alpha virt. eigenvalues -- -0.04367 -0.04124 -0.03687 -0.03516 -0.03443 Alpha virt. eigenvalues -- -0.03235 -0.02693 -0.02539 -0.02131 -0.01801 Alpha virt. eigenvalues -- -0.01737 -0.01389 -0.01085 -0.00873 -0.00743 Alpha virt. eigenvalues -- -0.00174 0.00177 0.00382 0.00676 0.00975 Alpha virt. eigenvalues -- 0.01328 0.01532 0.01822 0.01959 0.02243 Alpha virt. eigenvalues -- 0.02300 0.02792 0.03079 0.03174 0.03781 Alpha virt. eigenvalues -- 0.03997 0.04173 0.04377 0.04418 0.05264 Alpha virt. eigenvalues -- 0.05329 0.05897 0.05987 0.06385 0.06625 Alpha virt. eigenvalues -- 0.06941 0.07280 0.07767 0.07945 0.08209 Alpha virt. eigenvalues -- 0.08358 0.08897 0.09087 0.09127 0.09661 Alpha virt. eigenvalues -- 0.10089 0.10489 0.10565 0.10888 0.11009 Alpha virt. eigenvalues -- 0.11163 0.11298 0.11785 0.12077 0.12254 Alpha virt. eigenvalues -- 0.12367 0.12696 0.13014 0.13213 0.13503 Alpha virt. eigenvalues -- 0.13841 0.13907 0.14219 0.14554 0.14617 Alpha virt. eigenvalues -- 0.14913 0.15129 0.15367 0.15449 0.15658 Alpha virt. eigenvalues -- 0.15734 0.15951 0.16312 0.16940 0.17128 Alpha virt. eigenvalues -- 0.17422 0.17567 0.17834 0.18229 0.18495 Alpha virt. eigenvalues -- 0.18612 0.18877 0.19040 0.19493 0.19686 Alpha virt. eigenvalues -- 0.20072 0.20544 0.20821 0.21020 0.21218 Alpha virt. eigenvalues -- 0.21484 0.21959 0.22013 0.22265 0.22515 Alpha virt. eigenvalues -- 0.23078 0.23787 0.24089 0.24332 0.24926 Alpha virt. eigenvalues -- 0.25127 0.25842 0.26094 0.26433 0.26875 Alpha virt. eigenvalues -- 0.27094 0.27535 0.28083 0.28707 0.28878 Alpha virt. eigenvalues -- 0.29642 0.30171 0.30942 0.31211 0.32358 Alpha virt. eigenvalues -- 0.33138 0.33881 0.34050 0.34130 0.35267 Alpha virt. eigenvalues -- 0.36169 0.37584 0.37886 0.38980 0.40204 Alpha virt. eigenvalues -- 0.40408 0.41054 0.43652 0.44652 0.48399 Alpha virt. eigenvalues -- 0.53425 0.53799 0.54575 0.56353 0.56786 Alpha virt. eigenvalues -- 0.57139 0.58255 0.58717 0.59209 0.59637 Alpha virt. eigenvalues -- 0.60560 0.60682 0.61680 0.62293 0.62864 Alpha virt. eigenvalues -- 0.62984 0.63373 0.64272 0.64402 0.64678 Alpha virt. eigenvalues -- 0.65514 0.66095 0.66353 0.66550 0.66858 Alpha virt. eigenvalues -- 0.67428 0.67940 0.68116 0.68795 0.69016 Alpha virt. eigenvalues -- 0.69419 0.69767 0.70230 0.70560 0.70911 Alpha virt. eigenvalues -- 0.71338 0.71834 0.72246 0.72845 0.72907 Alpha virt. eigenvalues -- 0.73668 0.74675 0.75299 0.75460 0.75995 Alpha virt. eigenvalues -- 0.76904 0.77533 0.77860 0.78713 0.79194 Alpha virt. eigenvalues -- 0.80127 0.80501 0.81145 0.81822 0.83341 Alpha virt. eigenvalues -- 0.83867 0.84697 0.85981 0.86202 0.86637 Alpha virt. eigenvalues -- 0.87450 0.88226 0.88678 0.88961 0.89194 Alpha virt. eigenvalues -- 0.89880 0.90218 0.90931 0.91068 0.91827 Alpha virt. eigenvalues -- 0.92574 0.93105 0.93578 0.93837 0.94111 Alpha virt. eigenvalues -- 0.94460 0.95270 0.95623 0.95942 0.97347 Alpha virt. eigenvalues -- 0.98485 0.98935 0.99838 1.00564 1.01030 Alpha virt. eigenvalues -- 1.01262 1.02427 1.03391 1.03600 1.04757 Alpha virt. eigenvalues -- 1.04871 1.05889 1.06310 1.06674 1.07168 Alpha virt. eigenvalues -- 1.07846 1.08280 1.09128 1.09697 1.10798 Alpha virt. eigenvalues -- 1.11389 1.11815 1.12503 1.12671 1.13418 Alpha virt. eigenvalues -- 1.14638 1.14857 1.16691 1.16926 1.17860 Alpha virt. eigenvalues -- 1.18107 1.18419 1.19733 1.20269 1.21440 Alpha virt. eigenvalues -- 1.22805 1.23026 1.24010 1.24149 1.25038 Alpha virt. eigenvalues -- 1.26804 1.27600 1.28739 1.29807 1.30283 Alpha virt. eigenvalues -- 1.31931 1.32341 1.33915 1.35416 1.36980 Alpha virt. eigenvalues -- 1.37445 1.38931 1.40566 1.42374 1.43122 Alpha virt. eigenvalues -- 1.44551 1.47604 1.49900 1.51242 1.52531 Alpha virt. eigenvalues -- 1.54136 1.58604 1.60237 1.60785 1.61200 Alpha virt. eigenvalues -- 1.62180 1.64976 1.65595 1.67214 1.68216 Alpha virt. eigenvalues -- 1.69984 1.70603 1.70788 1.71002 1.71963 Alpha virt. eigenvalues -- 1.72557 1.74339 1.74893 1.75265 1.75864 Alpha virt. eigenvalues -- 1.76741 1.77905 1.78489 1.78964 1.79319 Alpha virt. eigenvalues -- 1.79962 1.81435 1.83114 1.84473 1.84613 Alpha virt. eigenvalues -- 1.84715 1.85408 1.85652 1.86877 1.87349 Alpha virt. eigenvalues -- 1.88112 1.88975 1.90517 1.91421 1.92657 Alpha virt. eigenvalues -- 1.92996 1.94218 1.94428 1.95002 1.95257 Alpha virt. eigenvalues -- 1.96646 1.97002 1.98213 1.99004 1.99411 Alpha virt. eigenvalues -- 2.00040 2.01189 2.01682 2.01868 2.01988 Alpha virt. eigenvalues -- 2.03049 2.03352 2.04290 2.05454 2.06308 Alpha virt. eigenvalues -- 2.06774 2.07128 2.07726 2.07857 2.08874 Alpha virt. eigenvalues -- 2.09630 2.09907 2.10347 2.11418 2.11988 Alpha virt. eigenvalues -- 2.12357 2.12777 2.14296 2.14552 2.15662 Alpha virt. eigenvalues -- 2.16321 2.16888 2.17324 2.17742 2.18381 Alpha virt. eigenvalues -- 2.20269 2.21907 2.23118 2.23526 2.24147 Alpha virt. eigenvalues -- 2.25446 2.26448 2.27461 2.28585 2.29178 Alpha virt. eigenvalues -- 2.30349 2.32285 2.32600 2.33242 2.34348 Alpha virt. eigenvalues -- 2.34836 2.36376 2.36999 2.37669 2.39007 Alpha virt. eigenvalues -- 2.39972 2.40765 2.41631 2.42935 2.43147 Alpha virt. eigenvalues -- 2.43642 2.45773 2.45967 2.46474 2.46617 Alpha virt. eigenvalues -- 2.47897 2.48670 2.49220 2.49941 2.51156 Alpha virt. eigenvalues -- 2.51401 2.52184 2.52741 2.53865 2.54282 Alpha virt. eigenvalues -- 2.54920 2.56505 2.59557 2.60187 2.61092 Alpha virt. eigenvalues -- 2.61481 2.61567 2.61968 2.63911 2.64418 Alpha virt. eigenvalues -- 2.65498 2.65872 2.66503 2.67640 2.68584 Alpha virt. eigenvalues -- 2.68686 2.70949 2.71169 2.71314 2.73268 Alpha virt. eigenvalues -- 2.74200 2.74932 2.75518 2.75861 2.76769 Alpha virt. eigenvalues -- 2.77308 2.78353 2.78941 2.79717 2.80602 Alpha virt. eigenvalues -- 2.80782 2.81080 2.81399 2.82458 2.83482 Alpha virt. eigenvalues -- 2.84617 2.85968 2.86764 2.86956 2.88855 Alpha virt. eigenvalues -- 2.94645 2.96728 2.99323 2.99772 3.00812 Alpha virt. eigenvalues -- 3.02107 3.05592 3.06933 3.10588 3.18319 Alpha virt. eigenvalues -- 3.19759 3.20204 3.21603 3.22936 3.23126 Alpha virt. eigenvalues -- 3.23645 3.24011 3.26598 3.26859 3.27397 Alpha virt. eigenvalues -- 3.30348 3.30796 3.31824 3.33299 3.36634 Alpha virt. eigenvalues -- 3.37557 3.38363 3.38739 3.39092 3.40121 Alpha virt. eigenvalues -- 3.40313 3.41135 3.41251 3.41642 3.42696 Alpha virt. eigenvalues -- 3.43647 3.45094 3.45623 3.46176 3.46398 Alpha virt. eigenvalues -- 3.48542 3.50485 3.52122 3.55039 3.55164 Alpha virt. eigenvalues -- 4.13192 4.20408 4.28918 4.29108 4.31464 Alpha virt. eigenvalues -- 4.33754 4.37847 4.39785 4.43172 4.44460 Alpha virt. eigenvalues -- 4.46656 4.48802 4.51836 4.52327 4.56039 Alpha virt. eigenvalues -- 4.58985 4.60290 4.62658 4.64282 4.68611 Alpha virt. eigenvalues -- 4.71001 4.72544 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.193162 2 C -0.753954 3 C 1.100447 4 C -0.489641 5 C -0.540708 6 C -0.210259 7 H 0.134326 8 H 0.155376 9 H 0.180602 10 H 0.159172 11 H 0.171191 12 H 0.181303 13 C -0.771033 14 H 0.181504 15 H 0.203284 16 H 0.175966 17 C -0.414838 18 H 0.204611 19 H 0.181853 20 H 0.175400 21 C -0.651429 22 H 0.185438 23 H 0.166286 24 H 0.161129 25 C -0.428028 26 H 0.150184 27 H 0.180948 28 C -0.268990 29 H 0.142477 30 H 0.171579 31 C -0.301482 32 H 0.139016 33 C 0.349278 34 C -0.666048 35 H 0.171067 36 H 0.170669 37 H 0.182396 38 C -0.268356 39 H 0.151671 40 H 0.148914 41 C -0.944441 42 H 0.177623 43 H 0.182157 44 C 0.966226 45 C -0.280003 46 H 0.164999 47 C -0.611550 48 H 0.211463 49 H 0.178091 50 H 0.146366 51 C -0.562048 52 H 0.250122 53 H 0.218333 54 Cl -0.027830 55 N -0.702859 56 H 0.405956 57 H 0.350206 58 H 0.401072 59 H 0.371633 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.193162 2 C -0.619628 3 C 1.100447 4 C -0.153663 5 C -0.210345 6 C -0.028955 13 C -0.210279 17 C 0.147026 21 C -0.138576 25 C -0.096896 28 C 0.045067 31 C -0.162466 33 C 0.349278 34 C -0.141915 38 C 0.032228 41 C -0.584662 44 C 0.966226 45 C -0.115004 47 C -0.075630 51 C -0.093593 54 Cl -0.027830 55 N 0.826009 APT charges: 1 1 C 0.782884 2 C -1.189665 3 C 1.508537 4 C -1.090756 5 C -1.062983 6 C -0.608496 7 H 0.089343 8 H 0.118241 9 H 0.837468 10 H 0.486428 11 H 0.708018 12 H 0.005080 13 C -1.167131 14 H 0.612727 15 H 0.527787 16 H 0.007466 17 C -2.083977 18 H 0.555245 19 H 0.646478 20 H 0.586485 21 C -1.874939 22 H 0.850249 23 H 0.539829 24 H 0.234767 25 C -1.326155 26 H 0.484737 27 H 0.776602 28 C -0.421437 29 H -0.056800 30 H 0.742203 31 C -1.676731 32 H 0.727286 33 C 1.582448 34 C -2.461242 35 H 0.542632 36 H 0.630084 37 H 0.689161 38 C -0.462101 39 H 0.287875 40 H 0.043622 41 C -1.211609 42 H 0.394857 43 H 0.708362 44 C 0.185141 45 C -0.076996 46 H 0.240788 47 C -1.799913 48 H 0.875161 49 H 0.145448 50 H 0.477196 51 C -1.404498 52 H 0.936548 53 H 0.630757 54 Cl 0.031770 55 N -1.413078 56 H 1.172125 57 H 0.230405 58 H 0.599914 59 H 0.156355 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.782884 2 C -1.100322 3 C 1.508537 4 C -0.135047 5 C 0.131462 6 C -0.603416 13 C -0.019151 17 C -0.295768 21 C -0.250094 25 C -0.064816 28 C 0.263967 31 C -0.949445 33 C 1.582448 34 C -0.599366 38 C -0.130603 41 C -0.108390 44 C 0.185141 45 C 0.163793 47 C -0.302109 51 C 0.162806 54 Cl 0.031770 55 N 0.745720 Electronic spatial extent (au): = 10180.3531 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1945 Y= -8.0309 Z= 2.6962 Tot= 10.4946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.4634 YY= -94.8400 ZZ= -132.8696 XY= -9.0294 XZ= 11.6724 YZ= -6.5024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5942 YY= 17.2177 ZZ= -20.8119 XY= -9.0294 XZ= 11.6724 YZ= -6.5024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 110.5700 YYY= -138.7732 ZZZ= -3.0650 XYY= 56.6202 XXY= -8.0135 XXZ= 10.8612 XZZ= 33.9138 YZZ= -27.3818 YYZ= 29.4705 XYZ= -15.6577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6485.1763 YYYY= -4810.5318 ZZZZ= -1122.4391 XXXY= 244.9158 XXXZ= 174.6185 YYYX= -109.2637 YYYZ= -211.5059 ZZZX= 148.5066 ZZZY= -214.1684 XXYY= -1836.4253 XXZZ= -1300.4137 YYZZ= -1012.3276 XXYZ= -149.5676 YYXZ= 144.7790 ZZXY= 58.4474 N-N= 2.028792922905D+03 E-N=-7.070135902766D+03 KE= 1.289672414272D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 347.221 -15.315 373.784 -0.580 22.863 347.869 This type of calculation cannot be archived. DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 5 days 1 hours 19 minutes 36.9 seconds. Elapsed time: 0 days 10 hours 7 minutes 10.0 seconds. File lengths (MBytes): RWF= 1967 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 26 22:59:52 2026.