Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45485 -0.69415 -0.25403 H 1.28977 -1.2459 -1.17154 H 1.98114 -1.25154 0.51067 C 1.45821 0.68755 -0.25398 H 1.98716 1.2423 0.51083 H 1.29559 1.24039 -1.17127 C -1.26203 -0.70255 -0.28508 C -1.25836 0.70851 -0.28504 H -1.84973 -1.21825 -1.04406 H -1.84323 1.22724 -1.04415 C -0.38326 -1.40959 0.50958 H -0.27228 -2.48028 0.40051 H -0.06663 -1.04083 1.48027 C -0.37616 1.4111 0.5098 H -0.25981 2.48123 0.40085 H -0.06155 1.04038 1.48033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454851 -0.694148 -0.254026 2 1 0 1.289771 -1.245896 -1.171536 3 1 0 1.981143 -1.251536 0.510672 4 6 0 1.458213 0.687551 -0.253980 5 1 0 1.987156 1.242296 0.510832 6 1 0 1.295592 1.240391 -1.171271 7 6 0 -1.262031 -0.702551 -0.285075 8 6 0 -1.258361 0.708513 -0.285040 9 1 0 -1.849725 -1.218247 -1.044057 10 1 0 -1.843228 1.227238 -1.044147 11 6 0 -0.383255 -1.409592 0.509582 12 1 0 -0.272284 -2.480275 0.400513 13 1 0 -0.066626 -1.040829 1.480265 14 6 0 -0.376157 1.411102 0.509797 15 1 0 -0.259812 2.481228 0.400848 16 1 0 -0.061547 1.040376 1.480327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.082787 1.818750 0.000000 4 C 1.381703 2.146741 2.149001 0.000000 5 H 2.148993 3.083473 2.493839 1.082802 0.000000 6 H 2.146891 2.486294 3.083604 1.083282 1.818718 7 C 2.717072 2.755491 3.384195 3.055009 3.869511 8 C 3.054495 3.331451 3.869023 2.716832 3.384039 9 H 3.437885 3.142205 4.134470 3.898556 4.815974 10 H 3.897864 3.993533 4.815350 3.437316 4.134009 11 C 2.115087 2.377387 2.369675 2.893448 3.556875 12 H 2.569371 2.536739 2.569021 3.668529 4.356004 13 H 2.332991 2.985618 2.275492 2.884447 3.220323 14 C 2.892766 3.558347 3.556193 2.114662 2.369334 15 H 3.667689 4.331865 4.355166 2.568596 2.568251 16 H 2.883750 3.753062 3.219577 2.332804 2.275495 6 7 8 9 10 6 H 0.000000 7 C 3.331937 0.000000 8 C 2.755173 1.411069 0.000000 9 H 3.994259 1.089670 2.153653 0.000000 10 H 3.141421 2.153617 1.089674 2.445494 0.000000 11 C 3.558961 1.379722 2.425614 2.144980 3.390939 12 H 4.332678 2.147075 3.407448 2.483509 4.277915 13 H 3.753698 2.158669 2.756217 3.095662 3.830548 14 C 2.376947 2.425721 1.379739 3.391068 2.144958 15 H 2.535846 3.407548 2.147105 4.278047 2.483487 16 H 2.985432 2.756012 2.158476 3.830336 3.095525 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.085572 1.811122 0.000000 14 C 2.820703 3.894297 2.655105 0.000000 15 H 3.894296 4.961519 3.688814 1.081931 0.000000 16 H 2.654842 3.688549 2.081211 1.085516 1.811253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3989927 3.8660933 2.4555082 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.749269954155 -1.311749615690 -0.480039570632 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.437313964138 -2.354402230058 -2.213882194816 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.743817700083 -2.365060285447 0.965030223733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.755623213414 1.299283092392 -0.479952643230 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.755180623321 2.347599215979 0.965332579914 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 2.448314059958 2.343999287696 -2.213381417391 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -2.384892961212 -1.327628984385 -0.538713677332 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.377957666304 1.338895531589 -0.538647536918 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.495473671152 -2.302153192210 -1.972981797122 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.483196120467 2.319143719870 -1.973151872474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -0.724246989059 -2.663742839107 0.962970422248 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -0.514542190367 -4.687040484243 0.756859882660 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -0.125904893330 -1.966881761165 2.797295454096 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -0.710833712968 2.666596325567 0.963376713367 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.490973526037 4.688841393248 0.757492940915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.116306974301 1.966025715227 2.797412617116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0460642244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860217951 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.05766 -0.95269 -0.92624 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32535 Alpha virt. eigenvalues -- 0.01731 0.03068 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24447 Alpha virt. eigenvalues -- 0.24463 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95269 -0.92624 -0.80597 -0.75185 1 1 C 1S 0.27701 0.50608 -0.11984 -0.12806 -0.40899 2 1PX -0.04575 0.04523 0.03294 -0.05757 -0.03626 3 1PY 0.06299 0.14400 0.08491 -0.08294 0.27853 4 1PZ 0.01254 -0.00511 -0.01089 0.06216 0.00322 5 2 H 1S 0.11892 0.19657 -0.08227 -0.05944 -0.27196 6 3 H 1S 0.11318 0.21061 -0.07952 -0.01911 -0.28970 7 4 C 1S 0.27707 0.50630 0.11880 -0.12788 0.40903 8 1PX -0.04609 0.04445 -0.03269 -0.05717 0.03761 9 1PY -0.06273 -0.14406 0.08538 0.08333 0.27839 10 1PZ 0.01255 -0.00509 0.01094 0.06217 -0.00320 11 5 H 1S 0.11322 0.21076 0.07908 -0.01898 0.28971 12 6 H 1S 0.11896 0.19670 0.08188 -0.05931 0.27201 13 7 C 1S 0.42077 -0.30426 -0.28766 -0.26953 0.18321 14 1PX 0.08933 0.01559 -0.08261 0.14939 -0.01640 15 1PY 0.06831 -0.06929 0.20492 -0.20441 -0.12106 16 1PZ 0.05897 -0.01168 -0.06468 0.17737 0.00863 17 8 C 1S 0.42084 -0.30375 0.28804 -0.26963 -0.18311 18 1PX 0.08900 0.01612 0.08360 0.15042 0.01567 19 1PY -0.06872 0.06957 0.20443 0.20356 -0.12118 20 1PZ 0.05899 -0.01156 0.06472 0.17739 -0.00879 21 9 H 1S 0.13873 -0.12374 -0.13510 -0.18301 0.11915 22 10 H 1S 0.13876 -0.12351 0.13527 -0.18307 -0.11901 23 11 C 1S 0.34926 -0.08977 -0.47053 0.36876 0.04125 24 1PX -0.04125 0.11773 0.05598 0.05823 -0.16469 25 1PY 0.09856 -0.04011 0.01098 -0.08514 0.02345 26 1PZ -0.05784 0.03553 0.05754 0.12098 -0.05074 27 12 H 1S 0.12140 -0.01651 -0.22678 0.21656 -0.00736 28 13 H 1S 0.16144 -0.00791 -0.17526 0.23630 -0.03407 29 14 C 1S 0.34941 -0.08889 0.47064 0.36866 -0.04142 30 1PX -0.04170 0.11788 -0.05609 0.05871 0.16482 31 1PY -0.09835 0.03954 0.01123 0.08480 0.02271 32 1PZ -0.05788 0.03541 -0.05759 0.12100 0.05063 33 15 H 1S 0.12148 -0.01608 0.22681 0.21650 0.00735 34 16 H 1S 0.16153 -0.00759 0.17525 0.23627 0.03388 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51235 1 1 C 1S -0.14375 0.01045 -0.00304 -0.02073 0.02201 2 1PX -0.03160 0.00540 0.20016 -0.11034 -0.11437 3 1PY 0.09370 -0.09577 -0.04510 -0.19051 0.56170 4 1PZ 0.04960 -0.13630 0.42617 -0.22194 -0.03001 5 2 H 1S -0.12463 0.11920 -0.24213 0.19869 -0.17000 6 3 H 1S -0.07768 -0.02110 0.28215 -0.07453 -0.25533 7 4 C 1S 0.14379 0.01024 -0.00304 -0.02075 0.02214 8 1PX 0.03204 0.00578 0.20041 -0.10944 -0.11704 9 1PY 0.09360 0.09562 0.04409 0.19106 -0.56111 10 1PZ -0.04980 -0.13626 0.42617 -0.22191 -0.02983 11 5 H 1S 0.07761 -0.02127 0.28217 -0.07455 -0.25511 12 6 H 1S 0.12480 0.11906 -0.24210 0.19868 -0.17015 13 7 C 1S -0.28059 0.00143 0.02500 -0.01987 -0.01989 14 1PX 0.07087 -0.13109 -0.20754 -0.18573 -0.14069 15 1PY 0.16639 -0.29691 0.03856 0.28665 -0.05487 16 1PZ 0.11730 -0.23175 -0.13223 -0.16010 -0.07114 17 8 C 1S 0.28061 0.00127 0.02508 -0.01993 -0.01966 18 1PX -0.07003 -0.12951 -0.20774 -0.18716 -0.13984 19 1PY 0.16687 0.29752 -0.03744 -0.28571 0.05558 20 1PZ -0.11747 -0.23168 -0.13226 -0.16012 -0.07043 21 9 H 1S -0.25953 0.24402 0.13825 0.04723 0.10242 22 10 H 1S 0.25965 0.24388 0.13831 0.04717 0.10195 23 11 C 1S 0.23979 0.05998 -0.00917 -0.00423 0.02868 24 1PX 0.14965 -0.01637 0.08283 0.24086 0.00974 25 1PY -0.11969 -0.34606 -0.09899 -0.04878 -0.05002 26 1PZ 0.25296 -0.15542 0.15884 0.30683 0.14765 27 12 H 1S 0.18747 0.26302 0.05774 0.03521 0.03455 28 13 H 1S 0.24393 -0.14803 0.10468 0.23691 0.10493 29 14 C 1S -0.23978 0.06014 -0.00921 -0.00421 0.02888 30 1PX -0.15020 -0.01460 0.08326 0.24105 0.00969 31 1PY -0.11871 0.34633 0.09850 0.04764 0.04810 32 1PZ -0.25313 -0.15530 0.15881 0.30681 0.14806 33 15 H 1S -0.18732 0.26320 0.05769 0.03531 0.03323 34 16 H 1S -0.24403 -0.14800 0.10462 0.23684 0.10562 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.02239 -0.01001 0.00111 0.00356 -0.00036 2 1PX 0.00002 -0.30349 -0.11772 0.16871 -0.15877 3 1PY -0.00244 0.03493 -0.00169 0.10818 0.00129 4 1PZ 0.04551 0.18846 -0.27063 -0.04949 -0.37572 5 2 H 1S -0.02487 -0.09087 0.20015 -0.03117 0.27945 6 3 H 1S 0.03451 -0.02582 -0.20528 -0.00893 -0.28243 7 4 C 1S -0.02231 -0.01009 -0.00104 0.00357 0.00033 8 1PX -0.00056 -0.30273 0.12063 0.16832 0.15849 9 1PY -0.00462 -0.03355 -0.00198 -0.10898 0.00064 10 1PZ -0.04545 0.19078 0.26880 -0.04925 0.37588 11 5 H 1S -0.03545 -0.02413 0.20551 -0.00872 0.28248 12 6 H 1S 0.02411 -0.09258 -0.19928 -0.03138 -0.27946 13 7 C 1S 0.06364 -0.02337 -0.06549 0.04697 0.02028 14 1PX 0.14258 0.28626 0.25005 -0.04150 -0.14701 15 1PY 0.00365 0.18423 0.02403 0.38712 0.00559 16 1PZ 0.20121 -0.27524 0.20792 0.19831 -0.13767 17 8 C 1S -0.06371 -0.02276 0.06569 0.04695 -0.02031 18 1PX -0.14294 0.28310 -0.25241 -0.04324 0.14722 19 1PY 0.00443 -0.18547 0.02679 -0.38690 0.00518 20 1PZ -0.20144 -0.27707 -0.20550 0.19867 0.13742 21 9 H 1S -0.12680 -0.05575 -0.27247 -0.22229 0.16198 22 10 H 1S 0.12705 -0.05327 0.27288 -0.22265 -0.16179 23 11 C 1S 0.05078 0.00724 0.05268 0.00569 -0.01053 24 1PX -0.08621 0.31217 -0.11523 -0.07499 0.10624 25 1PY 0.48478 -0.04735 -0.01091 -0.32972 0.05679 26 1PZ 0.11797 -0.22770 -0.29372 -0.03726 0.23660 27 12 H 1S -0.34727 0.08535 0.05350 0.26967 -0.06273 28 13 H 1S 0.18683 -0.09225 -0.20011 -0.15836 0.18450 29 14 C 1S -0.05065 0.00678 -0.05272 0.00577 0.01053 30 1PX 0.08870 0.31356 0.11234 -0.07365 -0.10573 31 1PY 0.48458 0.04550 -0.01174 0.33008 0.05699 32 1PZ -0.11742 -0.22491 0.29577 -0.03751 -0.23672 33 15 H 1S 0.34745 0.08470 -0.05409 0.26970 0.06245 34 16 H 1S -0.18653 -0.09032 0.20086 -0.15861 -0.18440 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32535 0.01731 0.03068 0.09826 1 1 C 1S -0.02624 -0.07491 -0.04544 0.07007 -0.05846 2 1PX -0.21336 0.47963 0.21467 -0.48717 0.34849 3 1PY 0.02418 0.09864 0.04168 -0.06909 0.05547 4 1PZ 0.10727 -0.18686 -0.09105 0.19701 -0.14646 5 2 H 1S -0.07591 -0.02282 -0.04269 -0.03135 0.00197 6 3 H 1S -0.05222 -0.00958 -0.04845 -0.04311 -0.00076 7 4 C 1S 0.02491 -0.07531 -0.04522 -0.07012 0.05846 8 1PX 0.22224 0.47503 0.21330 0.48725 -0.34834 9 1PY 0.02123 -0.10134 -0.04259 -0.07147 0.05710 10 1PZ -0.11071 -0.18492 -0.09061 -0.19724 0.14656 11 5 H 1S 0.05202 -0.01060 -0.04859 0.04301 0.00081 12 6 H 1S 0.07545 -0.02421 -0.04279 0.03121 -0.00191 13 7 C 1S 0.00043 -0.00635 0.00423 0.01675 0.05366 14 1PX 0.20991 0.33975 -0.22877 -0.34377 -0.30369 15 1PY 0.03491 0.02058 -0.04674 -0.00843 -0.00209 16 1PZ -0.25699 -0.29423 0.20886 0.29268 0.29859 17 8 C 1S -0.00058 -0.00636 0.00424 -0.01675 -0.05366 18 1PX -0.20336 0.34364 -0.22916 0.34332 0.30377 19 1PY 0.03562 -0.02300 0.04796 -0.01009 -0.00365 20 1PZ 0.25134 -0.29890 0.20932 -0.29219 -0.29856 21 9 H 1S 0.05382 0.00620 0.03357 -0.01090 -0.00097 22 10 H 1S -0.05366 0.00713 0.03356 0.01101 0.00100 23 11 C 1S 0.05794 0.04392 0.08129 -0.01812 0.04922 24 1PX 0.46877 0.03107 0.48018 0.03079 0.34812 25 1PY 0.15932 0.03676 0.14356 -0.00633 0.09733 26 1PZ -0.26402 0.04497 -0.28365 -0.02187 -0.17984 27 12 H 1S -0.04141 -0.00843 -0.00709 -0.00180 0.02128 28 13 H 1S 0.00756 0.09701 -0.01199 -0.07277 -0.01738 29 14 C 1S -0.05707 0.04504 0.08122 0.01827 -0.04925 30 1PX -0.46723 0.03954 0.47947 -0.02978 -0.34780 31 1PY 0.16082 -0.03986 -0.14585 -0.00646 0.09910 32 1PZ 0.26472 0.04000 -0.28362 0.02126 0.17995 33 15 H 1S 0.04121 -0.00910 -0.00708 0.00188 -0.02131 34 16 H 1S -0.00572 0.09710 -0.01210 0.07272 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21629 1 1 C 1S 0.01088 0.00311 0.20533 -0.02245 0.01626 2 1PX -0.00017 -0.01141 -0.06447 -0.17298 -0.00055 3 1PY 0.02356 -0.00182 0.62733 0.02979 -0.01601 4 1PZ 0.00050 -0.00452 0.03110 -0.39881 -0.04772 5 2 H 1S 0.00329 -0.00747 0.17137 -0.36337 -0.06331 6 3 H 1S 0.00905 0.00537 0.16034 0.41453 0.02804 7 4 C 1S -0.01086 0.00307 -0.20473 -0.02755 0.01605 8 1PX 0.00031 -0.01142 0.07190 -0.17146 -0.00053 9 1PY 0.02358 0.00191 0.62752 -0.01291 0.01632 10 1PZ -0.00048 -0.00453 -0.02083 -0.39965 -0.04775 11 5 H 1S -0.00909 0.00537 -0.17085 0.41038 0.02808 12 6 H 1S -0.00328 -0.00746 -0.16201 -0.36785 -0.06335 13 7 C 1S 0.14335 0.07193 -0.00648 0.02404 -0.24200 14 1PX -0.05564 0.29651 -0.00674 0.00103 -0.07161 15 1PY 0.56939 -0.06294 -0.03679 -0.01769 0.15074 16 1PZ -0.04737 0.29509 0.00629 0.00466 -0.06949 17 8 C 1S -0.14342 0.07220 0.00595 0.02419 -0.24199 18 1PX 0.05848 0.29689 0.00654 0.00133 -0.07294 19 1PY 0.56904 0.06152 -0.03720 0.01680 -0.15066 20 1PZ 0.04727 0.29532 -0.00637 0.00453 -0.06993 21 9 H 1S 0.11079 0.31090 -0.01429 -0.02098 0.16631 22 10 H 1S -0.11086 0.31081 0.01477 -0.02058 0.16585 23 11 C 1S 0.03963 -0.14399 -0.02903 -0.01906 0.14524 24 1PX -0.12949 0.21983 0.00098 0.00910 -0.10814 25 1PY 0.22631 -0.08979 0.00238 -0.04001 0.40437 26 1PZ -0.02691 0.31172 -0.00537 -0.01843 0.08036 27 12 H 1S 0.24694 0.04565 0.02690 -0.02793 0.29848 28 13 H 1S -0.07528 -0.20580 0.01920 0.03894 -0.28640 29 14 C 1S -0.03947 -0.14412 0.02940 -0.01827 0.14517 30 1PX 0.13053 0.22045 -0.00115 0.00932 -0.11062 31 1PY 0.22558 0.08879 0.00150 0.04004 -0.40373 32 1PZ 0.02695 0.31194 0.00574 -0.01818 0.07935 33 15 H 1S -0.24697 0.04561 -0.02626 -0.02863 0.29832 34 16 H 1S 0.07520 -0.20587 -0.02000 0.03833 -0.28538 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23497 0.23825 1 1 C 1S -0.00708 -0.08884 0.09888 -0.47064 -0.02700 2 1PX -0.01919 -0.03850 0.02222 -0.13212 0.00484 3 1PY -0.00759 -0.02381 -0.06795 -0.03104 -0.04025 4 1PZ 0.00278 -0.01451 -0.01959 -0.06252 0.02912 5 2 H 1S 0.00439 0.03582 -0.10332 0.25264 0.01899 6 3 H 1S 0.00307 0.07149 -0.07792 0.40765 -0.02307 7 4 C 1S 0.00709 0.08894 0.09947 0.47096 0.02690 8 1PX 0.01915 0.03841 0.02273 0.13197 -0.00504 9 1PY -0.00768 -0.02391 0.06785 -0.03141 -0.04028 10 1PZ -0.00276 0.01449 -0.01959 0.06257 -0.02908 11 5 H 1S -0.00309 -0.07157 -0.07841 -0.40800 0.02311 12 6 H 1S -0.00438 -0.03593 -0.10370 -0.25293 -0.01887 13 7 C 1S 0.35232 0.34021 -0.00666 -0.07367 -0.15153 14 1PX 0.24875 -0.13147 -0.05826 0.04265 -0.07938 15 1PY -0.03207 0.05586 0.03324 0.00472 -0.28425 16 1PZ 0.17410 -0.15558 -0.08050 0.07045 -0.10162 17 8 C 1S -0.35190 -0.34061 -0.00627 0.07362 0.15140 18 1PX -0.24857 0.13166 -0.05830 -0.04248 0.07796 19 1PY -0.03054 0.05493 -0.03340 0.00494 -0.28473 20 1PZ -0.17385 0.15555 -0.08044 -0.07032 0.10173 21 9 H 1S -0.04815 -0.39961 -0.05154 0.11428 -0.11017 22 10 H 1S 0.04809 0.39994 -0.05153 -0.11410 0.11037 23 11 C 1S -0.21345 -0.16687 0.39963 -0.00863 -0.18676 24 1PX 0.23208 -0.01969 0.04544 0.01072 -0.05001 25 1PY -0.03975 -0.11536 -0.14249 0.01527 0.36998 26 1PZ 0.34149 -0.15104 0.14473 -0.01133 0.00771 27 12 H 1S 0.14825 -0.00103 -0.38411 0.00029 0.43441 28 13 H 1S -0.20138 0.31386 -0.32128 -0.00269 0.02489 29 14 C 1S 0.21321 0.16706 0.39986 0.00802 0.18632 30 1PX -0.23191 0.01893 0.04622 -0.01081 0.05171 31 1PY -0.03775 -0.11621 0.14265 0.01516 0.36957 32 1PZ -0.34145 0.15119 0.14484 0.01109 -0.00798 33 15 H 1S -0.14883 0.00159 -0.38457 0.00027 -0.43400 34 16 H 1S 0.20167 -0.31436 -0.32140 0.00324 -0.02438 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24447 0.24463 0.24927 1 1 C 1S -0.04508 -0.10745 -0.35961 -0.06485 2 1PX -0.00370 0.16407 -0.05154 0.01045 3 1PY 0.03324 -0.00591 0.27302 0.01614 4 1PZ 0.00748 0.45118 0.04797 -0.00092 5 2 H 1S 0.04565 0.42619 0.37485 0.05689 6 3 H 1S 0.04083 -0.27127 0.33136 0.05584 7 4 C 1S -0.04516 0.10809 -0.35881 0.06490 8 1PX -0.00385 -0.16397 -0.05289 -0.01039 9 1PY -0.03324 -0.00456 -0.27286 0.01623 10 1PZ 0.00748 -0.45105 0.04717 0.00092 11 5 H 1S 0.04088 0.27052 0.33130 -0.05588 12 6 H 1S 0.04572 -0.42666 0.37379 -0.05695 13 7 C 1S -0.29820 0.01255 0.01759 0.06280 14 1PX 0.06875 0.01052 -0.03854 -0.19811 15 1PY 0.24334 0.02370 -0.01487 -0.05142 16 1PZ 0.12825 0.01418 -0.02863 -0.26122 17 8 C 1S -0.29822 -0.01259 0.01759 -0.06284 18 1PX 0.06738 -0.01032 -0.03848 0.19787 19 1PY -0.24354 0.02373 0.01507 -0.05250 20 1PZ 0.12812 -0.01412 -0.02864 0.26133 21 9 H 1S 0.39642 0.01117 -0.05132 -0.28371 22 10 H 1S 0.39626 -0.01106 -0.05133 0.28382 23 11 C 1S 0.09228 -0.00143 0.10167 0.31167 24 1PX -0.12708 0.00453 0.04624 0.02372 25 1PY -0.14288 -0.02440 0.01115 0.08930 26 1PZ -0.22891 -0.01056 0.05695 0.17352 27 12 H 1S -0.19913 -0.02423 -0.06162 -0.10437 28 13 H 1S 0.17225 0.01626 -0.12836 -0.38421 29 14 C 1S 0.09234 0.00124 0.10168 -0.31171 30 1PX -0.12631 -0.00474 0.04618 -0.02329 31 1PY 0.14336 -0.02438 -0.01139 0.08974 32 1PZ -0.22879 0.01046 0.05694 -0.17365 33 15 H 1S -0.19899 0.02437 -0.06161 0.10415 34 16 H 1S 0.17205 -0.01603 -0.12836 0.38444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.01093 1.02281 3 1PY -0.05842 -0.00965 1.02280 4 1PZ -0.00605 0.03903 0.00806 1.11572 5 2 H 1S 0.55445 -0.14541 -0.39614 -0.69511 0.85615 6 3 H 1S 0.55474 0.38291 -0.39956 0.59513 -0.01059 7 4 C 1S 0.30559 -0.07275 0.49452 0.03030 -0.00744 8 1PX -0.07520 0.66179 0.04865 -0.22479 0.01688 9 1PY -0.49414 -0.05491 -0.64639 0.02059 0.01197 10 1PZ 0.03026 -0.22494 -0.01964 0.19363 0.00264 11 5 H 1S -0.00970 0.01898 -0.01504 -0.01897 0.07693 12 6 H 1S -0.00744 0.01680 -0.01207 0.00266 -0.02616 13 7 C 1S -0.00181 0.00221 0.00068 0.00571 0.00072 14 1PX -0.02103 -0.00763 0.02391 -0.00272 -0.02824 15 1PY -0.00423 0.00052 0.00592 -0.00783 -0.00421 16 1PZ 0.02367 0.01314 -0.02098 0.00323 0.02079 17 8 C 1S -0.00625 0.01331 0.00009 -0.00549 0.00161 18 1PX -0.03932 0.21618 0.02878 -0.08628 0.00248 19 1PY 0.00589 -0.02377 -0.00580 0.01131 0.00098 20 1PZ 0.02948 -0.17257 -0.02420 0.06742 -0.00104 21 9 H 1S 0.00421 -0.02530 -0.00136 0.00860 0.00669 22 10 H 1S 0.00346 -0.00330 -0.00006 0.00161 0.00308 23 11 C 1S 0.01371 -0.13447 -0.01910 0.04801 0.00667 24 1PX 0.10903 -0.40013 -0.08484 0.17387 0.01390 25 1PY 0.04797 -0.14810 -0.01678 0.05754 0.00268 26 1PZ -0.06664 0.22194 0.04935 -0.09423 -0.01081 27 12 H 1S -0.00498 0.00258 -0.00106 -0.00025 0.00619 28 13 H 1S 0.00531 -0.02224 0.00139 0.01237 0.00103 29 14 C 1S -0.00427 0.03245 0.00085 -0.01399 0.00882 30 1PX 0.00870 0.00857 -0.02248 -0.00303 0.03337 31 1PY 0.00406 -0.00734 0.01025 0.00282 -0.01349 32 1PZ -0.01254 0.01821 0.01450 -0.00979 -0.01841 33 15 H 1S 0.00903 0.00549 0.01365 -0.00215 -0.00232 34 16 H 1S -0.00851 0.05384 0.00721 -0.01924 0.00253 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11899 8 1PX 0.01906 0.01128 1.02288 9 1PY 0.01495 0.05834 0.00963 1.02273 10 1PZ -0.01896 -0.00608 0.03900 -0.00824 1.11573 11 5 H 1S -0.02605 0.55471 0.38484 0.39762 0.59520 12 6 H 1S 0.07693 0.55447 -0.14357 0.39697 -0.69500 13 7 C 1S 0.00801 -0.00624 0.01331 -0.00015 -0.00549 14 1PX -0.03160 -0.03930 0.21603 -0.02984 -0.08630 15 1PY -0.00786 -0.00568 0.02261 -0.00576 -0.01086 16 1PZ 0.03350 0.02945 -0.17240 0.02503 0.06741 17 8 C 1S 0.00204 -0.00182 0.00220 -0.00069 0.00571 18 1PX 0.00865 -0.02101 -0.00775 -0.02386 -0.00270 19 1PY -0.00214 0.00434 -0.00045 0.00605 0.00785 20 1PZ -0.00719 0.02367 0.01326 0.02093 0.00324 21 9 H 1S 0.00014 0.00346 -0.00330 0.00007 0.00161 22 10 H 1S 0.00247 0.00421 -0.02530 0.00148 0.00861 23 11 C 1S -0.00044 -0.00426 0.03244 -0.00099 -0.01398 24 1PX 0.02487 0.00868 0.00877 0.02250 -0.00306 25 1PY 0.00033 -0.00410 0.00741 0.01010 -0.00282 26 1PZ -0.01252 -0.01254 0.01813 -0.01460 -0.00979 27 12 H 1S 0.00681 0.00903 0.00536 -0.01367 -0.00213 28 13 H 1S 0.00610 -0.00850 0.05381 -0.00747 -0.01926 29 14 C 1S 0.00896 0.01371 -0.13441 0.01973 0.04805 30 1PX 0.03434 0.10882 -0.39905 0.08667 0.17369 31 1PY -0.01425 -0.04850 0.14992 -0.01789 -0.05838 32 1PZ -0.02078 -0.06665 0.22173 -0.05041 -0.09426 33 15 H 1S -0.00197 -0.00497 0.00253 0.00106 -0.00023 34 16 H 1S 0.00585 0.00532 -0.02224 -0.00130 0.01235 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00203 0.00161 1.10055 14 1PX 0.00864 0.00246 -0.05285 1.00966 15 1PY 0.00209 -0.00099 -0.02885 0.02687 0.99294 16 1PZ -0.00718 -0.00102 -0.03462 0.00532 0.02303 17 8 C 1S 0.00801 0.00072 0.28490 -0.01530 0.48762 18 1PX -0.03159 -0.02823 -0.01781 0.36966 -0.01621 19 1PY 0.00803 0.00437 -0.48752 0.01098 -0.64802 20 1PZ 0.03352 0.02079 0.03088 -0.24226 0.01718 21 9 H 1S 0.00247 0.00308 0.56720 -0.42656 -0.37892 22 10 H 1S 0.00015 0.00670 -0.01953 0.00761 -0.01995 23 11 C 1S 0.00896 0.00881 0.29857 0.36351 -0.23983 24 1PX 0.03442 0.03343 -0.33334 0.19818 0.30597 25 1PY 0.01409 0.01333 0.25703 0.34359 -0.06823 26 1PZ -0.02079 -0.01842 -0.27030 -0.51613 0.18207 27 12 H 1S -0.00197 -0.00233 -0.01343 -0.01602 0.00256 28 13 H 1S 0.00584 0.00252 0.00166 -0.02994 0.00615 29 14 C 1S -0.00044 0.00667 -0.00276 0.00706 -0.00750 30 1PX 0.02491 0.01391 0.00244 0.00224 0.02569 31 1PY -0.00047 -0.00275 0.01311 -0.01870 0.01552 32 1PZ -0.01254 -0.01083 -0.00890 0.01476 0.00065 33 15 H 1S 0.00680 0.00620 0.04892 -0.00290 0.06706 34 16 H 1S 0.00609 0.00105 -0.01652 0.03875 -0.01718 16 17 18 19 20 16 1PZ 1.05069 17 8 C 1S 0.03091 1.10055 18 1PX -0.24241 -0.05269 1.00945 19 1PY -0.01596 0.02912 -0.02697 0.99323 20 1PZ 0.31140 -0.03462 0.00516 -0.02307 1.05072 21 9 H 1S -0.56411 -0.01954 0.00770 0.01992 -0.00999 22 10 H 1S -0.01001 0.56718 -0.42454 0.38112 -0.56417 23 11 C 1S 0.25173 -0.00276 0.00710 0.00746 -0.01579 24 1PX -0.62742 0.00237 0.00219 -0.02562 0.02080 25 1PY 0.12927 -0.01311 0.01880 0.01554 -0.00119 26 1PZ 0.07706 -0.00890 0.01477 -0.00072 -0.01488 27 12 H 1S -0.00266 0.04892 -0.00328 -0.06704 0.00974 28 13 H 1S 0.00068 -0.01652 0.03886 0.01698 -0.03439 29 14 C 1S -0.01581 0.29855 0.36466 0.23794 0.25178 30 1PX 0.02078 -0.33459 0.19502 -0.30728 -0.62800 31 1PY 0.00108 -0.25533 -0.34483 -0.06491 -0.12619 32 1PZ -0.01487 -0.27041 -0.51708 -0.17949 0.07682 33 15 H 1S 0.00971 -0.01343 -0.01604 -0.00248 -0.00266 34 16 H 1S -0.03437 0.00167 -0.02994 -0.00599 0.00068 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01511 0.86250 23 11 C 1S -0.01270 0.03982 1.12397 24 1PX 0.01417 -0.05905 0.03113 0.98524 25 1PY -0.00706 0.02683 -0.03055 0.00320 1.08811 26 1PZ 0.02011 -0.01999 0.03542 0.02450 0.04789 27 12 H 1S -0.01992 -0.01274 0.55284 0.07075 -0.80691 28 13 H 1S 0.07760 0.00759 0.55218 0.24769 0.30568 29 14 C 1S 0.03983 -0.01270 -0.03373 -0.04143 -0.02934 30 1PX -0.05917 0.01419 -0.04130 -0.22933 -0.07164 31 1PY -0.02654 0.00698 0.02955 0.07287 0.02696 32 1PZ -0.02002 0.02012 0.01852 0.12806 0.04429 33 15 H 1S -0.01274 -0.01992 0.01342 0.01324 0.00992 34 16 H 1S 0.00758 0.07759 0.00453 0.00090 0.01640 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S -0.10583 0.86535 28 13 H 1S 0.70775 -0.00632 0.85079 29 14 C 1S 0.01851 0.01342 0.00452 1.12397 30 1PX 0.12788 0.01320 0.00082 0.03125 0.98516 31 1PY -0.04491 -0.00998 -0.01639 0.03042 -0.00268 32 1PZ -0.11505 -0.00218 0.00240 0.03546 0.02428 33 15 H 1S -0.00218 0.00220 0.00060 0.55286 0.07478 34 16 H 1S 0.00242 0.00059 0.04877 0.55218 0.24604 31 32 33 34 31 1PY 1.08814 32 1PZ -0.04799 1.07114 33 15 H 1S 0.80654 -0.10568 0.86534 34 16 H 1S -0.30709 0.70772 -0.00635 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02281 3 1PY 0.00000 0.00000 1.02280 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85615 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11899 8 1PX 0.00000 0.00000 1.02288 9 1PY 0.00000 0.00000 0.00000 1.02273 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10055 14 1PX 0.00000 0.00000 0.00000 1.00966 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99294 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05069 17 8 C 1S 0.00000 1.10055 18 1PX 0.00000 0.00000 1.00945 19 1PY 0.00000 0.00000 0.00000 0.99323 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98524 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S 0.00000 0.86535 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98516 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08814 32 1PZ 0.00000 1.07114 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02281 3 1PY 1.02280 4 1PZ 1.11572 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11899 8 1PX 1.02288 9 1PY 1.02273 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10055 14 1PX 1.00966 15 1PY 0.99294 16 1PZ 1.05069 17 8 C 1S 1.10055 18 1PX 1.00945 19 1PY 0.99323 20 1PZ 1.05072 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98524 25 1PY 1.08811 26 1PZ 1.07116 27 12 H 1S 0.86535 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98516 31 1PY 1.08814 32 1PZ 1.07114 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280334 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280335 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862552 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153840 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153948 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268484 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865347 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850788 0.000000 0.000000 0.000000 14 C 0.000000 4.268400 0.000000 0.000000 15 H 0.000000 0.000000 0.865338 0.000000 16 H 0.000000 0.000000 0.000000 0.850795 Mulliken charges: 1 1 C -0.280334 2 H 0.143854 3 H 0.137446 4 C -0.280335 5 H 0.137448 6 H 0.143861 7 C -0.153840 8 C -0.153948 9 H 0.137501 10 H 0.137501 11 C -0.268484 12 H 0.134653 13 H 0.149212 14 C -0.268400 15 H 0.134662 16 H 0.149205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000965 4 C 0.000974 7 C -0.016339 8 C -0.016448 11 C 0.015380 14 C 0.015467 APT charges: 1 1 C -0.280334 2 H 0.143854 3 H 0.137446 4 C -0.280335 5 H 0.137448 6 H 0.143861 7 C -0.153840 8 C -0.153948 9 H 0.137501 10 H 0.137501 11 C -0.268484 12 H 0.134653 13 H 0.149212 14 C -0.268400 15 H 0.134662 16 H 0.149205 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000965 4 C 0.000974 7 C -0.016339 8 C -0.016448 11 C 0.015380 14 C 0.015467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5312 Y= -0.0010 Z= 0.1478 Tot= 0.5514 N-N= 1.440460642244D+02 E-N=-2.461418188437D+02 KE=-2.102714463021D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075201 2 O -0.952695 -0.971457 3 O -0.926237 -0.941274 4 O -0.805974 -0.818327 5 O -0.751848 -0.777575 6 O -0.656504 -0.680205 7 O -0.619257 -0.613078 8 O -0.588264 -0.586500 9 O -0.530494 -0.499588 10 O -0.512350 -0.489806 11 O -0.501754 -0.505160 12 O -0.462285 -0.453818 13 O -0.461051 -0.480585 14 O -0.440208 -0.447700 15 O -0.429254 -0.457717 16 O -0.327542 -0.360848 17 O -0.325346 -0.354734 18 V 0.017309 -0.260079 19 V 0.030677 -0.254559 20 V 0.098256 -0.218329 21 V 0.184946 -0.168048 22 V 0.193665 -0.188145 23 V 0.209710 -0.151720 24 V 0.210104 -0.237046 25 V 0.216291 -0.211583 26 V 0.218235 -0.178870 27 V 0.224916 -0.243711 28 V 0.229021 -0.244551 29 V 0.234967 -0.245831 30 V 0.238250 -0.189000 31 V 0.239730 -0.207068 32 V 0.244467 -0.201747 33 V 0.244627 -0.228598 34 V 0.249274 -0.209646 Total kinetic energy from orbitals=-2.102714463021D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.463 0.022 60.152 7.651 -0.020 24.970 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 0.000058216 0.000008300 -0.000022655 2 1 -0.000012694 -0.000023286 -0.000013728 3 1 -0.000015443 -0.000006356 0.000007600 4 6 0.000014234 -0.000012191 0.000025038 5 1 -0.000002803 0.000004070 0.000003689 6 1 0.000008463 0.000003108 -0.000028867 7 6 0.000015239 -0.000054031 0.000020664 8 6 -0.000026830 0.000076364 0.000004419 9 1 0.000008310 -0.000006550 -0.000008951 10 1 0.000000498 0.000007808 -0.000004997 11 6 -0.000023473 -0.000026513 0.000034091 12 1 0.000006259 0.000001734 -0.000007855 13 1 0.000000010 0.000020439 -0.000027535 14 6 -0.000030612 0.000013052 -0.000004264 15 1 -0.000006882 -0.000000044 0.000006979 16 1 0.000007507 -0.000005904 0.000016374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076364 RMS 0.000021811 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 0.2614 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497658 -0.686950 -0.256250 2 1 0 1.306340 -1.248599 -1.163012 3 1 0 1.997529 -1.254244 0.519292 4 6 0 1.500992 0.680154 -0.256209 5 1 0 2.003552 1.244929 0.519454 6 1 0 1.312179 1.243016 -1.162744 7 6 0 -1.233800 -0.708460 -0.278562 8 6 0 -1.230100 0.714286 -0.278526 9 1 0 -1.817868 -1.215672 -1.046472 10 1 0 -1.811376 1.224508 -1.046567 11 6 0 -0.373931 -1.414481 0.518375 12 1 0 -0.250900 -2.483524 0.408244 13 1 0 -0.026678 -1.037030 1.475535 14 6 0 -0.366815 1.415943 0.518594 15 1 0 -0.238385 2.484363 0.408564 16 1 0 -0.021622 1.036384 1.475603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083638 0.000000 3 H 1.083124 1.818769 0.000000 4 C 1.367108 2.140156 2.142392 0.000000 5 H 2.142383 3.087796 2.499181 1.083139 0.000000 6 H 2.140304 2.491622 3.087921 1.083637 1.818733 7 C 2.731634 2.743412 3.372823 3.067220 3.864325 8 C 3.066695 3.326975 3.863834 2.731397 3.372664 9 H 3.449161 3.126554 4.124361 3.903013 4.807280 10 H 3.902304 3.981202 4.806649 3.448590 4.123895 11 C 2.152252 2.382832 2.376867 2.915958 3.567196 12 H 2.593585 2.533551 2.564935 3.676885 4.358473 13 H 2.333503 2.963719 2.249222 2.877748 3.200510 14 C 2.915271 3.567497 3.566514 2.151839 2.376529 15 H 3.676010 4.334862 4.357608 2.592784 2.564132 16 H 2.877048 3.734558 3.199762 2.333330 2.249232 6 7 8 9 10 6 H 0.000000 7 C 3.327468 0.000000 8 C 2.743097 1.422751 0.000000 9 H 3.981942 1.089993 2.158692 0.000000 10 H 3.125769 2.158655 1.089997 2.440189 0.000000 11 C 3.568111 1.368557 2.428935 2.138510 3.388149 12 H 4.335703 2.142113 3.414158 2.485767 4.277974 13 H 3.735193 2.154521 2.755370 3.098515 3.828929 14 C 2.382399 2.429035 1.368570 3.388272 2.138488 15 H 2.532627 3.414252 2.142141 4.278103 2.485748 16 H 2.963545 2.755168 2.154329 3.828723 3.098378 11 12 13 14 15 11 C 0.000000 12 H 1.081720 0.000000 13 H 1.085914 1.811555 0.000000 14 C 2.830433 3.902750 2.654902 0.000000 15 H 3.902745 4.967903 3.685574 1.081722 0.000000 16 H 2.654646 3.685319 2.073419 1.085859 1.811685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3831916 3.8274190 2.4372581 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9247257711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.049987 -0.000119 0.007906 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111872301778 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. 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 0.010495523 0.002384340 -0.004177483 2 1 -0.000374567 -0.000044000 0.000276673 3 1 -0.000468217 -0.000026031 0.000065962 4 6 0.010445588 -0.002434511 -0.004132650 5 1 -0.000455567 0.000026085 0.000062052 6 1 -0.000352945 0.000025595 0.000261679 7 6 0.000151862 -0.002609990 0.000639187 8 6 0.000123343 0.002630705 0.000623535 9 1 0.000241674 0.000156070 -0.000301426 10 1 0.000233626 -0.000156047 -0.000297743 11 6 -0.010100375 -0.003807989 0.003852462 12 1 -0.000417839 -0.000210055 0.000273004 13 1 0.000496138 0.000082538 -0.000647086 14 6 -0.010092974 0.003840823 0.003817646 15 1 -0.000428463 0.000213005 0.000287072 16 1 0.000503193 -0.000070538 -0.000602885 ------------------------------------------------------------------- Cartesian Forces: Max 0.010495523 RMS 0.003371507 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000023887 at pt 19 Maximum DWI gradient std dev = 0.033971288 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.26116 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515007 -0.681979 -0.263150 2 1 0 1.299598 -1.250772 -1.159834 3 1 0 1.990771 -1.256374 0.521980 4 6 0 1.518268 0.675077 -0.263064 5 1 0 1.996920 1.247058 0.522083 6 1 0 1.305702 1.244995 -1.159714 7 6 0 -1.233231 -0.713123 -0.277183 8 6 0 -1.229571 0.718977 -0.277144 9 1 0 -1.813928 -1.213144 -1.052576 10 1 0 -1.807597 1.221990 -1.052593 11 6 0 -0.391083 -1.420518 0.524116 12 1 0 -0.260178 -2.488242 0.413943 13 1 0 -0.016408 -1.034782 1.467140 14 6 0 -0.383950 1.422053 0.524326 15 1 0 -0.247814 2.489152 0.414384 16 1 0 -0.011411 1.034325 1.467388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083498 0.000000 3 H 1.082917 1.818309 0.000000 4 C 1.357060 2.135628 2.137769 0.000000 5 H 2.137759 3.090996 2.503440 1.082925 0.000000 6 H 2.135619 2.495775 3.090997 1.083500 1.818305 7 C 2.748450 2.735573 3.365706 3.081889 3.861996 8 C 3.081491 3.325019 3.861505 2.748225 3.365692 9 H 3.462244 3.115600 4.117867 3.910528 4.801532 10 H 3.909990 3.972495 4.800955 3.461769 4.117595 11 C 2.190527 2.392259 2.387504 2.942243 3.580297 12 H 2.621511 2.537914 2.568257 3.691584 4.365622 13 H 2.337436 2.946102 2.229619 2.876188 3.186443 14 C 2.941616 3.579765 3.579564 2.190065 2.387294 15 H 3.690889 4.342773 4.364838 2.620849 2.567729 16 H 2.875833 3.720579 3.185881 2.337400 2.229855 6 7 8 9 10 6 H 0.000000 7 C 3.325547 0.000000 8 C 2.735550 1.432104 0.000000 9 H 3.973161 1.090167 2.162373 0.000000 10 H 3.115226 2.162364 1.090164 2.435142 0.000000 11 C 3.580408 1.360773 2.433623 2.133881 3.387532 12 H 4.343436 2.139050 3.421049 2.488110 4.279142 13 H 3.720984 2.150997 2.754989 3.100300 3.827589 14 C 2.392125 2.433653 1.360789 3.387583 2.133886 15 H 2.537543 3.421093 2.139060 4.279214 2.488100 16 H 2.946326 2.754986 2.150989 3.827584 3.100292 11 12 13 14 15 11 C 0.000000 12 H 1.081345 0.000000 13 H 1.085573 1.811407 0.000000 14 C 2.842580 3.913810 2.657071 0.000000 15 H 3.913833 4.977409 3.685099 1.081352 0.000000 16 H 2.657098 3.685120 2.069113 1.085580 1.811415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3603896 3.7812548 2.4148643 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7301820305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000348 0.000002 -0.000121 Rot= 1.000000 0.000001 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109535432112 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. 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 0.016043782 0.003335701 -0.006369132 2 1 -0.000377108 -0.000083316 0.000285892 3 1 -0.000436796 -0.000086396 0.000078980 4 6 0.016028506 -0.003425693 -0.006369130 5 1 -0.000436324 0.000089049 0.000080135 6 1 -0.000376686 0.000086291 0.000282749 7 6 0.000030873 -0.003471210 0.000847573 8 6 0.000034036 0.003476467 0.000856138 9 1 0.000279592 0.000218661 -0.000431743 10 1 0.000275718 -0.000219345 -0.000430278 11 6 -0.015338081 -0.005847539 0.005797333 12 1 -0.000834889 -0.000400572 0.000509076 13 1 0.000632973 0.000050879 -0.000723610 14 6 -0.015324415 0.005925695 0.005800410 15 1 -0.000833517 0.000405093 0.000507942 16 1 0.000632338 -0.000053765 -0.000722333 ------------------------------------------------------------------- Cartesian Forces: Max 0.016043782 RMS 0.005115602 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017226 at pt 45 Maximum DWI gradient std dev = 0.020699379 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52233 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532738 -0.678201 -0.270170 2 1 0 1.295615 -1.252546 -1.157586 3 1 0 1.986933 -1.258173 0.523338 4 6 0 1.535985 0.671204 -0.270088 5 1 0 1.993083 1.248874 0.523446 6 1 0 1.301726 1.246786 -1.157472 7 6 0 -1.233219 -0.716901 -0.276223 8 6 0 -1.229553 0.722759 -0.276177 9 1 0 -1.810893 -1.210576 -1.058182 10 1 0 -1.804599 1.219412 -1.058184 11 6 0 -0.408051 -1.426956 0.530352 12 1 0 -0.272484 -2.493839 0.421056 13 1 0 -0.008571 -1.034148 1.459876 14 6 0 -0.400904 1.428577 0.530568 15 1 0 -0.260091 2.494808 0.421485 16 1 0 -0.003582 1.033654 1.460129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.082735 1.817542 0.000000 4 C 1.349409 2.132193 2.134332 0.000000 5 H 2.134329 3.093449 2.507054 1.082744 0.000000 6 H 2.132193 2.499340 3.093453 1.083339 1.817543 7 C 2.766235 2.731065 3.361794 3.097639 3.861705 8 C 3.097253 3.324933 3.861230 2.766025 3.361781 9 H 3.476242 3.108382 4.114238 3.919667 4.797987 10 H 3.919148 3.966332 4.797433 3.475792 4.113977 11 C 2.228931 2.404586 2.400935 2.970229 3.595213 12 H 2.652011 2.547912 2.577265 3.710221 4.376205 13 H 2.344225 2.932526 2.215700 2.878655 3.177374 14 C 2.969623 3.593947 3.594501 2.228497 2.400732 15 H 3.709530 4.353889 4.375427 2.651357 2.576731 16 H 2.878309 3.710399 3.176822 2.344203 2.215934 6 7 8 9 10 6 H 0.000000 7 C 3.325449 0.000000 8 C 2.731054 1.439664 0.000000 9 H 3.966974 1.090359 2.165011 0.000000 10 H 3.108032 2.165005 1.090357 2.429997 0.000000 11 C 3.594577 1.354859 2.438570 2.130312 3.387781 12 H 4.354557 2.136989 3.427626 2.490304 4.280627 13 H 3.710801 2.148127 2.755249 3.101631 3.826863 14 C 2.404469 2.438593 1.354871 3.387820 2.130315 15 H 2.547535 3.427660 2.136995 4.280687 2.490294 16 H 2.932761 2.755245 2.148120 3.826858 3.101624 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.085310 1.810938 0.000000 14 C 2.855541 3.926045 2.661306 0.000000 15 H 3.926064 4.988663 3.687147 1.081008 0.000000 16 H 2.661331 3.687166 2.067808 1.085317 1.810953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3350264 3.7315974 2.3906774 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4964844767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000377 0.000001 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106570684467 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.03D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. 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 0.018592158 0.002794151 -0.007357100 2 1 -0.000177075 -0.000094430 0.000199004 3 1 -0.000205181 -0.000098945 -0.000002031 4 6 0.018583163 -0.002891402 -0.007359904 5 1 -0.000205217 0.000099525 -0.000001999 6 1 -0.000176289 0.000094356 0.000198730 7 6 -0.000424811 -0.003228810 0.000639155 8 6 -0.000421326 0.003234531 0.000646035 9 1 0.000231570 0.000233822 -0.000449154 10 1 0.000228375 -0.000234637 -0.000447878 11 6 -0.017298478 -0.006955454 0.006928750 12 1 -0.001228587 -0.000536050 0.000700084 13 1 0.000504168 -0.000055816 -0.000664150 14 6 -0.017280615 0.007043212 0.006934808 15 1 -0.001225905 0.000541940 0.000699372 16 1 0.000504049 0.000054007 -0.000663723 ------------------------------------------------------------------- Cartesian Forces: Max 0.018592158 RMS 0.005838677 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010736 at pt 45 Maximum DWI gradient std dev = 0.011143709 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78351 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550738 -0.675514 -0.277274 2 1 0 1.294671 -1.254046 -1.156444 3 1 0 1.986268 -1.259704 0.523302 4 6 0 1.553978 0.668425 -0.277195 5 1 0 1.992419 1.250404 0.523411 6 1 0 1.300790 1.248281 -1.156332 7 6 0 -1.233690 -0.719892 -0.275613 8 6 0 -1.230019 0.725755 -0.275560 9 1 0 -1.808770 -1.208093 -1.063197 10 1 0 -1.802508 1.216922 -1.063186 11 6 0 -0.424758 -1.433651 0.536951 12 1 0 -0.288012 -2.500252 0.429567 13 1 0 -0.003445 -1.035028 1.453958 14 6 0 -0.417593 1.435357 0.537173 15 1 0 -0.275586 2.501295 0.429988 16 1 0 0.001545 1.034514 1.454216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083147 0.000000 3 H 1.082537 1.816558 0.000000 4 C 1.343943 2.129838 2.131983 0.000000 5 H 2.131981 3.095324 2.510116 1.082544 0.000000 6 H 2.129837 2.502334 3.095326 1.083153 1.816561 7 C 2.784782 2.730164 3.361219 3.114244 3.863714 8 C 3.113867 3.327105 3.863254 2.784588 3.361209 9 H 3.491075 3.105181 4.113630 3.930291 4.796934 10 H 3.929788 3.963193 4.796399 3.490649 4.113379 11 C 2.267227 2.419975 2.417330 2.999492 3.612074 12 H 2.685199 2.563854 2.592314 3.732687 4.390512 13 H 2.354124 2.923572 2.208066 2.885170 3.173735 14 C 2.998904 3.610134 3.611384 2.266819 2.417137 15 H 3.731997 4.368645 4.389739 2.684553 2.591776 16 H 2.884832 3.704757 3.173195 2.354114 2.208299 6 7 8 9 10 6 H 0.000000 7 C 3.327606 0.000000 8 C 2.730163 1.445651 0.000000 9 H 3.963813 1.090572 2.166816 0.000000 10 H 3.104854 2.166811 1.090570 2.425023 0.000000 11 C 3.610746 1.350587 2.443697 2.127638 3.388831 12 H 4.369310 2.135713 3.433905 2.492132 4.282451 13 H 3.705151 2.145747 2.756098 3.102454 3.826738 14 C 2.419875 2.443713 1.350595 3.388862 2.127641 15 H 2.563477 3.433931 2.135717 4.282501 2.492123 16 H 2.923815 2.756094 2.145742 3.826734 3.102450 11 12 13 14 15 11 C 0.000000 12 H 1.080680 0.000000 13 H 1.085038 1.810315 0.000000 14 C 2.869017 3.939212 2.667361 0.000000 15 H 3.939225 5.001563 3.691633 1.080685 0.000000 16 H 2.667386 3.691656 2.069548 1.085043 1.810329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3076808 3.6790736 2.3650226 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2261308652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103387793565 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.40D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.019262092 0.002036636 -0.007593430 2 1 0.000079404 -0.000087772 0.000087511 3 1 0.000078009 -0.000093839 -0.000105494 4 6 0.019258703 -0.002135974 -0.007597175 5 1 0.000077979 0.000093143 -0.000105429 6 1 0.000079766 0.000086771 0.000087360 7 6 -0.000811228 -0.002649862 0.000417201 8 6 -0.000808661 0.002656161 0.000423284 9 1 0.000156461 0.000227183 -0.000408432 10 1 0.000153742 -0.000227758 -0.000407453 11 6 -0.017526424 -0.007237192 0.007296077 12 1 -0.001540922 -0.000611794 0.000829937 13 1 0.000292699 -0.000180620 -0.000528309 14 6 -0.017507223 0.007326191 0.007303019 15 1 -0.001537677 0.000619203 0.000829336 16 1 0.000293280 0.000179524 -0.000528003 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262092 RMS 0.005979649 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006158 at pt 34 Maximum DWI gradient std dev = 0.007650671 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04472 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568851 -0.673616 -0.284393 2 1 0 1.296599 -1.255302 -1.156361 3 1 0 1.988602 -1.261007 0.521978 4 6 0 1.572088 0.666434 -0.284318 5 1 0 1.994755 1.251692 0.522088 6 1 0 1.302723 1.249522 -1.156251 7 6 0 -1.234510 -0.722247 -0.275221 8 6 0 -1.230837 0.728116 -0.275163 9 1 0 -1.807477 -1.205705 -1.067581 10 1 0 -1.801244 1.214529 -1.067560 11 6 0 -0.441189 -1.440384 0.543714 12 1 0 -0.306544 -2.507254 0.439230 13 1 0 -0.000839 -1.037340 1.449443 14 6 0 -0.434006 1.442173 0.543942 15 1 0 -0.294081 2.508386 0.439645 16 1 0 0.004159 1.036817 1.449704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082963 0.000000 3 H 1.082336 1.815413 0.000000 4 C 1.340054 2.128244 2.130404 0.000000 5 H 2.130403 3.096713 2.512706 1.082342 0.000000 6 H 2.128244 2.504832 3.096714 1.082967 1.815416 7 C 2.803798 2.732594 3.363665 3.131375 3.867854 8 C 3.131005 3.331425 3.867406 2.803618 3.363657 9 H 3.506579 3.105741 4.115820 3.942063 4.798210 10 H 3.941571 3.962900 4.797691 3.506172 4.115576 11 C 2.305201 2.438118 2.436500 3.029455 3.630642 12 H 2.720839 2.585220 2.612982 3.758334 4.408233 13 H 2.366940 2.919086 2.206375 2.895318 3.175224 14 C 3.028884 3.628001 3.629971 2.304820 2.436317 15 H 3.757644 4.386667 4.407464 2.720201 2.612441 16 H 2.894984 3.703482 3.174694 2.366942 2.206607 6 7 8 9 10 6 H 0.000000 7 C 3.331912 0.000000 8 C 2.732601 1.450368 0.000000 9 H 3.963502 1.090806 2.167972 0.000000 10 H 3.105430 2.167969 1.090804 2.420242 0.000000 11 C 3.628595 1.347491 2.448774 2.125579 3.390356 12 H 4.387330 2.134903 3.439810 2.493453 4.284415 13 H 3.703870 2.143757 2.757535 3.102853 3.827228 14 C 2.438031 2.448785 1.347498 3.390382 2.125582 15 H 2.584841 3.439830 2.134906 4.284457 2.493446 16 H 2.919334 2.757530 2.143753 3.827225 3.102850 11 12 13 14 15 11 C 0.000000 12 H 1.080397 0.000000 13 H 1.084757 1.809595 0.000000 14 C 2.882566 3.952870 2.674986 0.000000 15 H 3.952879 5.015655 3.698358 1.080401 0.000000 16 H 2.675009 3.698382 2.074162 1.084761 1.809608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2795385 3.6247673 2.3384933 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9291278569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000421 0.000001 -0.000025 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100207785671 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.018868146 0.001397559 -0.007402254 2 1 0.000310749 -0.000075306 -0.000015050 3 1 0.000331459 -0.000082785 -0.000196830 4 6 0.018867949 -0.001493906 -0.007405983 5 1 0.000331497 0.000080911 -0.000196828 6 1 0.000310995 0.000073291 -0.000015133 7 6 -0.001065995 -0.002052876 0.000271196 8 6 -0.001064863 0.002059599 0.000276464 9 1 0.000083544 0.000211088 -0.000345976 10 1 0.000081205 -0.000211386 -0.000345193 11 6 -0.016872721 -0.006993605 0.007164958 12 1 -0.001752903 -0.000634417 0.000897119 13 1 0.000086506 -0.000288444 -0.000377685 14 6 -0.016853534 0.007079127 0.007171917 15 1 -0.001749626 0.000642915 0.000896700 16 1 0.000087591 0.000288233 -0.000377422 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868146 RMS 0.005804308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001423889 Current lowest Hessian eigenvalue = 0.0000207530 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003501 at pt 34 Maximum DWI gradient std dev = 0.005487147 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30597 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586985 -0.672266 -0.291481 2 1 0 1.301056 -1.256354 -1.157228 3 1 0 1.993611 -1.262121 0.519541 4 6 0 1.590222 0.664991 -0.291409 5 1 0 1.999765 1.252780 0.519651 6 1 0 1.307183 1.250548 -1.157118 7 6 0 -1.235587 -0.724102 -0.274948 8 6 0 -1.231913 0.729978 -0.274885 9 1 0 -1.806902 -1.203408 -1.071358 10 1 0 -1.800694 1.212230 -1.071329 11 6 0 -0.457358 -1.447000 0.550502 12 1 0 -0.327714 -2.514612 0.449760 13 1 0 -0.000424 -1.040914 1.446257 14 6 0 -0.450156 1.448871 0.550737 15 1 0 -0.315214 2.515846 0.450171 16 1 0 0.004588 1.040391 1.446521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082789 0.000000 3 H 1.082141 1.814172 0.000000 4 C 1.337262 2.127164 2.129349 0.000000 5 H 2.129348 3.097720 2.514908 1.082146 0.000000 6 H 2.127165 2.506910 3.097721 1.082792 1.814175 7 C 2.823097 2.737931 3.368738 3.148817 3.873881 8 C 3.148452 3.337660 3.873445 2.822931 3.368732 9 H 3.522612 3.109595 4.120474 3.954705 4.801551 10 H 3.954221 3.965116 4.801045 3.522223 4.120237 11 C 2.342752 2.458599 2.458126 3.059723 3.650646 12 H 2.758578 2.611229 2.638589 3.786514 4.428915 13 H 2.382331 2.918629 2.209956 2.908565 3.181255 14 C 3.059167 3.647209 3.649993 2.342396 2.457953 15 H 3.785825 4.407444 4.428151 2.757951 2.638047 16 H 2.908234 3.706127 3.180733 2.382344 2.210188 6 7 8 9 10 6 H 0.000000 7 C 3.338136 0.000000 8 C 2.737944 1.454085 0.000000 9 H 3.965701 1.091057 2.168632 0.000000 10 H 3.109298 2.168629 1.091055 2.415646 0.000000 11 C 3.647785 1.345210 2.453657 2.123921 3.392107 12 H 4.408104 2.134329 3.445294 2.494204 4.286342 13 H 3.706507 2.142089 2.759520 3.102927 3.828298 14 C 2.458525 2.453665 1.345215 3.392129 2.123923 15 H 2.610849 3.445309 2.134331 4.286378 2.494199 16 H 2.918880 2.759515 2.142085 3.828295 3.102924 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 H 1.084468 1.808842 0.000000 14 C 2.895880 3.966659 2.683886 0.000000 15 H 3.966664 5.030474 3.706997 1.080166 0.000000 16 H 2.683907 3.707020 2.081311 1.084471 1.808855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2514662 3.5695028 2.3115272 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6140505467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000435 0.000001 0.000006 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971479134197E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.017905252 0.000938530 -0.006981589 2 1 0.000485130 -0.000062009 -0.000095381 3 1 0.000524748 -0.000070638 -0.000262894 4 6 0.017906536 -0.001029304 -0.006984907 5 1 0.000524844 0.000067880 -0.000262939 6 1 0.000485336 0.000059231 -0.000095454 7 6 -0.001210947 -0.001545359 0.000201149 8 6 -0.001211010 0.001552257 0.000205697 9 1 0.000024156 0.000191886 -0.000281549 10 1 0.000022134 -0.000191941 -0.000280906 11 6 -0.015794812 -0.006458798 0.006748073 12 1 -0.001865553 -0.000616063 0.000910464 13 1 -0.000079088 -0.000365942 -0.000242387 14 6 -0.015776554 0.006538612 0.006754532 15 1 -0.001862519 0.000625179 0.000910219 16 1 -0.000077652 0.000366479 -0.000242128 ------------------------------------------------------------------- Cartesian Forces: Max 0.017906536 RMS 0.005465299 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001972 at pt 34 Maximum DWI gradient std dev = 0.004115444 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56724 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605100 -0.671290 -0.298513 2 1 0 1.307637 -1.257238 -1.158903 3 1 0 2.000916 -1.263082 0.516191 4 6 0 1.608337 0.663923 -0.298444 5 1 0 2.007073 1.253703 0.516300 6 1 0 1.313767 1.251395 -1.158794 7 6 0 -1.236865 -0.725567 -0.274723 8 6 0 -1.233191 0.731449 -0.274656 9 1 0 -1.806925 -1.201190 -1.074594 10 1 0 -1.800739 1.210013 -1.074558 11 6 0 -0.473289 -1.453404 0.557234 12 1 0 -0.351079 -2.522110 0.460874 13 1 0 -0.001835 -1.045543 1.444256 14 6 0 -0.466069 1.455356 0.557475 15 1 0 -0.338543 2.523458 0.461283 16 1 0 0.003195 1.045028 1.444523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082631 0.000000 3 H 1.081957 1.812901 0.000000 4 C 1.335217 2.126422 2.128638 0.000000 5 H 2.128638 3.098442 2.516793 1.081961 0.000000 6 H 2.126424 2.508641 3.098442 1.082634 1.812904 7 C 2.842583 2.745713 3.376047 3.166453 3.881541 8 C 3.166093 3.345531 3.881114 2.842430 3.376044 9 H 3.539069 3.116206 4.127236 3.968006 4.806664 10 H 3.967529 3.969439 4.806169 3.538696 4.127005 11 C 2.379854 2.480988 2.481854 3.090053 3.671825 12 H 2.798007 2.641006 2.668350 3.816633 4.452046 13 H 2.399906 2.921637 2.218026 2.924369 3.191135 14 C 3.089511 3.667445 3.671189 2.379522 2.481691 15 H 3.815947 4.430415 4.451288 2.797391 2.667811 16 H 2.924042 3.712119 3.190621 2.399929 2.218258 6 7 8 9 10 6 H 0.000000 7 C 3.345995 0.000000 8 C 2.745732 1.457021 0.000000 9 H 3.970010 1.091320 2.168909 0.000000 10 H 3.115920 2.168907 1.091319 2.411210 0.000000 11 C 3.668005 1.343484 2.458267 2.122513 3.393915 12 H 4.431070 2.133844 3.450330 2.494390 4.288101 13 H 3.712493 2.140695 2.761992 3.102770 3.829884 14 C 2.480926 2.458272 1.343487 3.393933 2.122515 15 H 2.640629 3.450341 2.133846 4.288131 2.494387 16 H 2.921891 2.761986 2.140692 3.829881 3.102768 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 H 1.084171 1.808110 0.000000 14 C 2.908769 3.980300 2.693769 0.000000 15 H 3.980301 5.045584 3.717174 1.079981 0.000000 16 H 2.693787 3.717197 2.090578 1.084174 1.808121 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2240414 3.5138535 2.2844192 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2875539036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942700975894E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.016663539 0.000626762 -0.006449020 2 1 0.000598763 -0.000049743 -0.000151319 3 1 0.000655136 -0.000059057 -0.000302666 4 6 0.016665262 -0.000710750 -0.006451793 5 1 0.000655260 0.000055713 -0.000302736 6 1 0.000598949 0.000046483 -0.000151395 7 6 -0.001285816 -0.001144442 0.000182185 8 6 -0.001286699 0.001151347 0.000186102 9 1 -0.000019401 0.000172399 -0.000224312 10 1 -0.000021153 -0.000172267 -0.000223772 11 6 -0.014533220 -0.005791533 0.006191751 12 1 -0.001891283 -0.000569622 0.000882896 13 1 -0.000197979 -0.000411630 -0.000133225 14 6 -0.014516402 0.005864695 0.006197479 15 1 -0.001888629 0.000578934 0.000882790 16 1 -0.000196328 0.000412712 -0.000132965 ------------------------------------------------------------------- Cartesian Forces: Max 0.016665262 RMS 0.005049640 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001072 at pt 34 Maximum DWI gradient std dev = 0.003250387 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82852 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623189 -0.670570 -0.305477 2 1 0 1.315951 -1.257983 -1.161246 3 1 0 2.010166 -1.263914 0.512113 4 6 0 1.626427 0.663113 -0.305412 5 1 0 2.016325 1.254488 0.512221 6 1 0 1.322085 1.252095 -1.161139 7 6 0 -1.238322 -0.726725 -0.274499 8 6 0 -1.234649 0.732616 -0.274428 9 1 0 -1.807430 -1.199039 -1.077375 10 1 0 -1.801267 1.207864 -1.077331 11 6 0 -0.489012 -1.459543 0.563865 12 1 0 -0.376174 -2.529563 0.472319 13 1 0 -0.004744 -1.051014 1.443276 14 6 0 -0.481774 1.461574 0.564111 15 1 0 -0.363604 2.531034 0.472727 16 1 0 0.000308 1.050514 1.443548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082492 0.000000 3 H 1.081786 1.811657 0.000000 4 C 1.333687 2.125901 2.128153 0.000000 5 H 2.128154 3.098956 2.518410 1.081790 0.000000 6 H 2.125903 2.510085 3.098956 1.082494 1.811659 7 C 2.862230 2.755516 3.385263 3.184242 3.890612 8 C 3.183887 3.354772 3.890194 2.862088 3.385263 9 H 3.555876 3.125063 4.135785 3.981823 4.813285 10 H 3.981353 3.975486 4.812800 3.555517 4.135560 11 C 2.416532 2.504901 2.507357 3.120319 3.693961 12 H 2.838710 2.673713 2.701495 3.848176 4.477130 13 H 2.419307 2.927561 2.229856 2.942255 3.204204 14 C 3.119791 3.688450 3.693339 2.416221 2.507205 15 H 3.847495 4.455045 4.476379 2.838107 2.700961 16 H 2.941932 3.720891 3.203698 2.419339 2.230090 6 7 8 9 10 6 H 0.000000 7 C 3.355226 0.000000 8 C 2.755541 1.459346 0.000000 9 H 3.976045 1.091592 2.168891 0.000000 10 H 3.124789 2.168890 1.091591 2.406911 0.000000 11 C 3.688995 1.342141 2.462574 2.121263 3.395673 12 H 4.455694 2.133368 3.454913 2.494061 4.289600 13 H 3.721258 2.139540 2.764871 3.102462 3.831904 14 C 2.504851 2.462577 1.342143 3.395688 2.121264 15 H 2.673341 3.454921 2.133371 4.289626 2.494060 16 H 2.927818 2.764864 2.139537 3.831900 3.102460 11 12 13 14 15 11 C 0.000000 12 H 1.079841 0.000000 13 H 1.083871 1.807436 0.000000 14 C 2.921125 3.993589 2.704364 0.000000 15 H 3.993587 5.060613 3.728514 1.079843 0.000000 16 H 2.704379 3.728536 2.101535 1.083873 1.807446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1976156 3.4581805 2.2573487 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9543828055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916054671349E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.015309271 0.000418176 -0.005872769 2 1 0.000660262 -0.000039086 -0.000185673 3 1 0.000731624 -0.000048454 -0.000320471 4 6 0.015310889 -0.000494962 -0.005874992 5 1 0.000731744 0.000044779 -0.000320547 6 1 0.000660422 0.000035590 -0.000185753 7 6 -0.001322088 -0.000838811 0.000191729 8 6 -0.001323447 0.000845657 0.000195091 9 1 -0.000048660 0.000153682 -0.000177235 10 1 -0.000050177 -0.000153420 -0.000176775 11 6 -0.013215854 -0.005086931 0.005584484 12 1 -0.001847018 -0.000506423 0.000827254 13 1 -0.000276599 -0.000429390 -0.000050628 14 6 -0.013200725 0.005153216 0.005589411 15 1 -0.001844799 0.000515542 0.000827254 16 1 -0.000274844 0.000430837 -0.000050378 ------------------------------------------------------------------- Cartesian Forces: Max 0.015310889 RMS 0.004606529 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000529 at pt 34 Maximum DWI gradient std dev = 0.002726128 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08983 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641268 -0.670030 -0.312372 2 1 0 1.325668 -1.258610 -1.164132 3 1 0 2.021068 -1.264633 0.507462 4 6 0 1.644507 0.662482 -0.312308 5 1 0 2.027228 1.255153 0.507569 6 1 0 1.331804 1.252671 -1.164025 7 6 0 -1.239959 -0.727644 -0.274246 8 6 0 -1.236288 0.733543 -0.274171 9 1 0 -1.808321 -1.196945 -1.079787 10 1 0 -1.802178 1.205775 -1.079737 11 6 0 -0.504558 -1.465387 0.570375 12 1 0 -0.402546 -2.536819 0.483882 13 1 0 -0.008900 -1.057122 1.443169 14 6 0 -0.497302 1.467496 0.570627 15 1 0 -0.389945 2.538419 0.484291 16 1 0 -0.003823 1.056644 1.443444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082370 0.000000 3 H 1.081632 1.810481 0.000000 4 C 1.332517 2.125525 2.127814 0.000000 5 H 2.127815 3.099318 2.519793 1.081634 0.000000 6 H 2.125527 2.511289 3.099318 1.082371 1.810483 7 C 2.882055 2.766995 3.396133 3.202194 3.900926 8 C 3.201843 3.365162 3.900515 2.881924 3.396134 9 H 3.572985 3.135729 4.145860 3.996062 4.821195 10 H 3.995599 3.982930 4.820718 3.572639 4.145640 11 C 2.452835 2.530019 2.534372 3.150466 3.716883 12 H 2.880294 2.708596 2.737319 3.880706 4.503711 13 H 2.440250 2.935930 2.244856 2.961840 3.219904 14 C 3.149950 3.710022 3.716275 2.452544 2.534230 15 H 3.880031 4.480854 4.502968 2.879706 2.736794 16 H 2.961523 3.731943 3.219406 2.440292 2.245092 6 7 8 9 10 6 H 0.000000 7 C 3.365608 0.000000 8 C 2.767025 1.461191 0.000000 9 H 3.983478 1.091868 2.168645 0.000000 10 H 3.135465 2.168644 1.091867 2.402729 0.000000 11 C 3.710553 1.341068 2.466572 2.120116 3.397322 12 H 4.481496 2.132869 3.459051 2.493296 4.290791 13 H 3.732304 2.138592 2.768071 3.102059 3.834268 14 C 2.529980 2.466574 1.341070 3.397334 2.120118 15 H 2.708230 3.459056 2.132871 4.290813 2.493296 16 H 2.936192 2.768064 2.138589 3.834263 3.102058 11 12 13 14 15 11 C 0.000000 12 H 1.079747 0.000000 13 H 1.083571 1.806845 0.000000 14 C 2.932891 4.006374 2.715430 0.000000 15 H 4.006371 5.075254 3.740663 1.079749 0.000000 16 H 2.715442 3.740684 2.113773 1.083573 1.806854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1723920 3.4026915 2.2304154 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6177628223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891671844316E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.013936380 0.000278323 -0.005291802 2 1 0.000681710 -0.000030146 -0.000202865 3 1 0.000766327 -0.000038946 -0.000321908 4 6 0.013937654 -0.000347924 -0.005293528 5 1 0.000766422 0.000035135 -0.000321980 6 1 0.000681838 0.000026598 -0.000202941 7 6 -0.001339800 -0.000610641 0.000214475 8 6 -0.001341384 0.000617410 0.000217345 9 1 -0.000066404 0.000136009 -0.000140229 10 1 -0.000067715 -0.000135667 -0.000139833 11 6 -0.011910984 -0.004396937 0.004975598 12 1 -0.001750185 -0.000435422 0.000754374 13 1 -0.000324791 -0.000424797 0.000009429 14 6 -0.011897641 0.004456457 0.004979757 15 1 -0.001748404 0.000444087 0.000754446 16 1 -0.000323024 0.000426462 0.000009661 ------------------------------------------------------------------- Cartesian Forces: Max 0.013937654 RMS 0.004163381 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442018 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35114 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659365 -0.669619 -0.319197 2 1 0 1.336519 -1.259139 -1.167450 3 1 0 2.033394 -1.265249 0.502359 4 6 0 1.662605 0.661981 -0.319136 5 1 0 2.039556 1.255708 0.502465 6 1 0 1.342657 1.253144 -1.167345 7 6 0 -1.241792 -0.728373 -0.273942 8 6 0 -1.238123 0.734281 -0.273863 9 1 0 -1.809515 -1.194906 -1.081914 10 1 0 -1.803392 1.203742 -1.081859 11 6 0 -0.519952 -1.470919 0.576758 12 1 0 -0.429763 -2.543755 0.495389 13 1 0 -0.014131 -1.063678 1.443814 14 6 0 -0.512679 1.473105 0.577016 15 1 0 -0.417133 2.545489 0.495800 16 1 0 -0.009026 1.063227 1.444093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082265 0.000000 3 H 1.081493 1.809402 0.000000 4 C 1.331604 2.125247 2.127570 0.000000 5 H 2.127571 3.099570 2.520965 1.081495 0.000000 6 H 2.125248 2.512291 3.099570 1.082266 1.809403 7 C 2.902105 2.779885 3.408478 3.220350 3.912369 8 C 3.220004 3.376537 3.911965 2.901983 3.408482 9 H 3.590375 3.147852 4.157261 4.010671 4.830229 10 H 4.010214 3.991510 4.829761 3.590040 4.157045 11 C 2.488823 2.556090 2.562695 3.180479 3.740467 12 H 2.922395 2.745000 2.775206 3.913847 4.531391 13 H 2.462536 2.946382 2.262593 2.982841 3.237796 14 C 3.179975 3.732004 3.739872 2.488549 2.562562 15 H 3.913181 4.507427 4.530657 2.921821 2.774689 16 H 2.982528 3.744868 3.237305 2.462585 2.262830 6 7 8 9 10 6 H 0.000000 7 C 3.376975 0.000000 8 C 2.779920 1.462659 0.000000 9 H 3.992046 1.092145 2.168224 0.000000 10 H 3.147597 2.168223 1.092144 2.398656 0.000000 11 C 3.732523 1.340194 2.470270 2.119045 3.398830 12 H 4.508059 2.132340 3.462761 2.492186 4.291654 13 H 3.745223 2.137819 2.771503 3.101601 3.836883 14 C 2.556061 2.470271 1.340196 3.398840 2.119047 15 H 2.744643 3.462765 2.132342 4.291674 2.492188 16 H 2.946646 2.771495 2.137816 3.836878 3.101600 11 12 13 14 15 11 C 0.000000 12 H 1.079690 0.000000 13 H 1.083276 1.806346 0.000000 14 C 2.944033 4.018544 2.726749 0.000000 15 H 4.018540 5.089259 3.753296 1.079691 0.000000 16 H 2.726758 3.753315 2.126912 1.083277 1.806353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1484874 3.3474909 2.2036678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2798191792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869574015730E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.012597185 0.000183792 -0.004727961 2 1 0.000674554 -0.000022846 -0.000207225 3 1 0.000770493 -0.000030608 -0.000312115 4 6 0.012598057 -0.000246474 -0.004729263 5 1 0.000770552 0.000026803 -0.000312173 6 1 0.000674641 0.000019378 -0.000207298 7 6 -0.001350196 -0.000442695 0.000241016 8 6 -0.001351813 0.000449419 0.000243466 9 1 -0.000075463 0.000119360 -0.000111917 10 1 -0.000076592 -0.000118977 -0.000111574 11 6 -0.010654716 -0.003747098 0.004391036 12 1 -0.001616679 -0.000363275 0.000672586 13 1 -0.000351620 -0.000403459 0.000052011 14 6 -0.010643185 0.003800145 0.004394478 15 1 -0.001615311 0.000371294 0.000672702 16 1 -0.000349908 0.000405240 0.000052230 ------------------------------------------------------------------- Cartesian Forces: Max 0.012598057 RMS 0.003735184 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002327082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61245 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677515 -0.669303 -0.325957 2 1 0 1.348300 -1.259587 -1.171111 3 1 0 2.046978 -1.265771 0.496894 4 6 0 1.680756 0.661574 -0.325898 5 1 0 2.053141 1.256163 0.497000 6 1 0 1.354440 1.253531 -1.171007 7 6 0 -1.243854 -0.728952 -0.273573 8 6 0 -1.240188 0.734870 -0.273490 9 1 0 -1.810946 -1.192923 -1.083831 10 1 0 -1.804842 1.201766 -1.083770 11 6 0 -0.535214 -1.476126 0.583013 12 1 0 -0.457418 -2.550275 0.506695 13 1 0 -0.020338 -1.070504 1.445127 14 6 0 -0.527926 1.478388 0.583275 15 1 0 -0.444764 2.552146 0.507108 16 1 0 -0.015204 1.070084 1.445409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082175 0.000000 3 H 1.081371 1.808433 0.000000 4 C 1.330881 2.125034 2.127385 0.000000 5 H 2.127386 3.099740 2.521941 1.081373 0.000000 6 H 2.125035 2.513125 3.099740 1.082176 1.808434 7 C 2.922447 2.793996 3.422189 3.238772 3.924875 8 C 3.238432 3.388783 3.924477 2.922333 3.422194 9 H 3.608034 3.161155 4.169842 4.025619 4.840270 10 H 4.025169 4.001024 4.839810 3.607710 4.169631 11 C 2.524551 2.582918 2.592177 3.210359 3.764623 12 H 2.964676 2.782360 2.814613 3.947274 4.559821 13 H 2.486042 2.958652 2.282777 3.005053 3.257551 14 C 3.209867 3.754277 3.764041 2.524293 2.592052 15 H 3.946618 4.534402 4.559098 2.964118 2.814108 16 H 3.004746 3.759346 3.257069 2.486099 2.283015 6 7 8 9 10 6 H 0.000000 7 C 3.389212 0.000000 8 C 2.794036 1.463827 0.000000 9 H 4.001550 1.092420 2.167672 0.000000 10 H 3.160910 2.167672 1.092419 2.394697 0.000000 11 C 3.754784 1.339470 2.473680 2.118034 3.400181 12 H 4.535025 2.131787 3.466063 2.490826 4.292195 13 H 3.759695 2.137189 2.775077 3.101111 3.839659 14 C 2.582899 2.473680 1.339471 3.400189 2.118035 15 H 2.782014 3.466066 2.131789 4.292212 2.490829 16 H 2.958920 2.775069 2.137187 3.839654 3.101111 11 12 13 14 15 11 C 0.000000 12 H 1.079663 0.000000 13 H 1.082990 1.805939 0.000000 14 C 2.954523 4.030007 2.738117 0.000000 15 H 4.030002 5.102436 3.766113 1.079664 0.000000 16 H 2.738124 3.766130 2.140594 1.082991 1.805945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259741 3.2926183 2.1771251 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9419322919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849712931119E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.011320261 0.000119389 -0.004193092 2 1 0.000648057 -0.000017038 -0.000202461 3 1 0.000753168 -0.000023491 -0.000295139 4 6 0.011320752 -0.000175537 -0.004194053 5 1 0.000753187 0.000019790 -0.000295183 6 1 0.000648104 0.000013734 -0.000202522 7 6 -0.001358489 -0.000320344 0.000265817 8 6 -0.001360051 0.000327019 0.000267875 9 1 -0.000078390 0.000103618 -0.000090630 10 1 -0.000079359 -0.000103224 -0.000090336 11 6 -0.009465751 -0.003148246 0.003843628 12 1 -0.001460149 -0.000294599 0.000587946 13 1 -0.000363914 -0.000370280 0.000081696 14 6 -0.009455959 0.003195256 0.003846494 15 1 -0.001459141 0.000301835 0.000588093 16 1 -0.000362326 0.000372118 0.000081867 ------------------------------------------------------------------- Cartesian Forces: Max 0.011320752 RMS 0.003329926 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.002321192 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87377 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.695753 -0.669057 -0.332655 2 1 0 1.360855 -1.259965 -1.175037 3 1 0 2.061702 -1.266206 0.491134 4 6 0 1.698995 0.661239 -0.332597 5 1 0 2.067864 1.256525 0.491239 6 1 0 1.366996 1.253846 -1.174933 7 6 0 -1.246186 -0.729413 -0.273127 8 6 0 -1.242522 0.735342 -0.273042 9 1 0 -1.812565 -1.191004 -1.085603 10 1 0 -1.806478 1.199856 -1.085536 11 6 0 -0.550357 -1.480991 0.589140 12 1 0 -0.485129 -2.556306 0.517678 13 1 0 -0.027478 -1.077429 1.447051 14 6 0 -0.543054 1.483328 0.589407 15 1 0 -0.472454 2.558314 0.518094 16 1 0 -0.022314 1.077045 1.447337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082098 0.000000 3 H 1.081265 1.807581 0.000000 4 C 1.330300 2.124869 2.127236 0.000000 5 H 2.127236 3.099848 2.522738 1.081266 0.000000 6 H 2.124870 2.513819 3.099848 1.082099 1.807582 7 C 2.943160 2.809197 3.437203 3.257535 3.938418 8 C 3.257200 3.401826 3.938027 2.943053 3.437210 9 H 3.625970 3.175429 4.183503 4.040900 4.851243 10 H 4.040457 4.011325 4.850790 3.625654 4.183296 11 C 2.560070 2.610346 2.622707 3.240113 3.789283 12 H 3.006830 2.820185 2.855068 3.980698 4.588699 13 H 2.510707 2.972564 2.305231 3.028337 3.278930 14 C 3.239632 3.776743 3.788713 2.559825 2.622589 15 H 3.980053 4.561466 4.587987 3.006287 2.854574 16 H 3.028036 3.775131 3.278456 2.510770 2.305468 6 7 8 9 10 6 H 0.000000 7 C 3.402247 0.000000 8 C 2.809241 1.464759 0.000000 9 H 4.011842 1.092689 2.167029 0.000000 10 H 3.175192 2.167029 1.092688 2.390868 0.000000 11 C 3.777239 1.338862 2.476808 2.117079 3.401370 12 H 4.562078 2.131225 3.468980 2.489306 4.292436 13 H 3.775474 2.136674 2.778703 3.100608 3.842508 14 C 2.610335 2.476808 1.338863 3.401377 2.117081 15 H 2.819850 3.468982 2.131226 4.292450 2.489309 16 H 2.972834 2.778695 2.136672 3.842503 3.100608 11 12 13 14 15 11 C 0.000000 12 H 1.079659 0.000000 13 H 1.082717 1.805617 0.000000 14 C 2.964328 4.040685 2.749336 0.000000 15 H 4.040680 5.114635 3.778835 1.079660 0.000000 16 H 2.749342 3.778849 2.154480 1.082718 1.805623 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1049073 3.2380755 2.1507913 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6050105823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831995222970E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.010120508 0.000075300 -0.003693309 2 1 0.000609204 -0.000012518 -0.000191483 3 1 0.000721157 -0.000017597 -0.000273930 4 6 0.010120679 -0.000125361 -0.003693997 5 1 0.000721141 0.000014066 -0.000273960 6 1 0.000609215 0.000009431 -0.000191532 7 6 -0.001366206 -0.000231774 0.000285547 8 6 -0.001367647 0.000238442 0.000287274 9 1 -0.000077211 0.000088698 -0.000074694 10 1 -0.000078036 -0.000088313 -0.000074441 11 6 -0.008353395 -0.002603853 0.003339254 12 1 -0.001291899 -0.000232329 0.000504784 13 1 -0.000366226 -0.000329348 0.000101898 14 6 -0.008345288 0.002645239 0.003341608 15 1 -0.001291200 0.000238726 0.000504942 16 1 -0.000364796 0.000331191 0.000102038 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120679 RMS 0.002951687 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002373096 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13509 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.714118 -0.668867 -0.339292 2 1 0 1.374065 -1.260288 -1.179161 3 1 0 2.077479 -1.266561 0.485127 4 6 0 1.717359 0.660958 -0.339235 5 1 0 2.083641 1.256803 0.485231 6 1 0 1.380206 1.254102 -1.179058 7 6 0 -1.248836 -0.729778 -0.272598 8 6 0 -1.245175 0.735720 -0.272510 9 1 0 -1.814333 -1.189166 -1.087284 10 1 0 -1.808264 1.198026 -1.087212 11 6 0 -0.565385 -1.485491 0.595140 12 1 0 -0.512538 -2.561791 0.528239 13 1 0 -0.035544 -1.084286 1.449555 14 6 0 -0.558068 1.487902 0.595411 15 1 0 -0.499846 2.563935 0.528659 16 1 0 -0.030350 1.083942 1.449843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082033 0.000000 3 H 1.081174 1.806844 0.000000 4 C 1.329829 2.124738 2.127108 0.000000 5 H 2.127109 3.099911 2.523371 1.081175 0.000000 6 H 2.124739 2.514398 3.099911 1.082033 1.806845 7 C 2.964331 2.825404 3.453499 3.276721 3.953000 8 C 3.276391 3.415623 3.952616 2.964228 3.453507 9 H 3.644197 3.190515 4.198175 4.056524 4.863103 10 H 4.056088 4.022311 4.862658 3.643890 4.197970 11 C 2.595414 2.638243 2.654198 3.269743 3.814393 12 H 3.048569 2.858041 2.896148 4.013859 4.617755 13 H 2.536506 2.987997 2.329852 3.052592 3.301751 14 C 3.269274 3.799315 3.813835 2.595182 2.654086 15 H 4.013226 4.588341 4.617055 3.048042 2.895666 16 H 3.052296 3.792026 3.301285 2.536573 2.330089 6 7 8 9 10 6 H 0.000000 7 C 3.416037 0.000000 8 C 2.825451 1.465502 0.000000 9 H 4.022818 1.092949 2.166330 0.000000 10 H 3.190285 2.166329 1.092949 2.387199 0.000000 11 C 3.799799 1.338348 2.479659 2.116183 3.402399 12 H 4.588942 2.130669 3.471532 2.487707 4.292414 13 H 3.792363 2.136251 2.782290 3.100104 3.845344 14 C 2.638240 2.479658 1.338349 3.402404 2.116185 15 H 2.857718 3.471533 2.130670 4.292425 2.487711 16 H 2.988268 2.782282 2.136249 3.845339 3.100104 11 12 13 14 15 11 C 0.000000 12 H 1.079672 0.000000 13 H 1.082462 1.805372 0.000000 14 C 2.973402 4.050506 2.760207 0.000000 15 H 4.050502 5.125742 3.791192 1.079672 0.000000 16 H 2.760212 3.791205 2.168234 1.082463 1.805377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0853415 3.1838470 2.1246652 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2696960322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816298181165E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.009004897 0.000045136 -0.003231406 2 1 0.000563075 -0.000009061 -0.000176521 3 1 0.000679447 -0.000012863 -0.000250544 4 6 0.009004820 -0.000089579 -0.003231884 5 1 0.000679402 0.000009546 -0.000250563 6 1 0.000563055 0.000006221 -0.000176558 7 6 -0.001372436 -0.000167804 0.000298227 8 6 -0.001373733 0.000174477 0.000299672 9 1 -0.000073585 0.000074569 -0.000062623 10 1 -0.000074281 -0.000074204 -0.000062405 11 6 -0.007322047 -0.002114143 0.002880102 12 1 -0.001121103 -0.000178135 0.000426168 13 1 -0.000361284 -0.000284008 0.000114937 14 6 -0.007315531 0.002150349 0.002882025 15 1 -0.001120655 0.000183677 0.000426327 16 1 -0.000360041 0.000285822 0.000115047 ------------------------------------------------------------------- Cartesian Forces: Max 0.009004897 RMS 0.002602363 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441447 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39641 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732642 -0.668720 -0.345867 2 1 0 1.387837 -1.260566 -1.183425 3 1 0 2.094247 -1.266844 0.478912 4 6 0 1.735882 0.660719 -0.345811 5 1 0 2.100407 1.257005 0.479016 6 1 0 1.393977 1.254310 -1.183323 7 6 0 -1.251860 -0.730067 -0.271982 8 6 0 -1.248201 0.736023 -0.271891 9 1 0 -1.816232 -1.187428 -1.088917 10 1 0 -1.810179 1.196298 -1.088840 11 6 0 -0.580292 -1.489597 0.601011 12 1 0 -0.539312 -2.566691 0.538297 13 1 0 -0.044542 -1.090907 1.452616 14 6 0 -0.572962 1.492082 0.601285 15 1 0 -0.526606 2.568967 0.538721 16 1 0 -0.039318 1.090608 1.452906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081977 0.000000 3 H 1.081097 1.806216 0.000000 4 C 1.329443 2.124634 2.126992 0.000000 5 H 2.126993 3.099939 2.523856 1.081098 0.000000 6 H 2.124634 2.514883 3.099939 1.081977 1.806217 7 C 2.986047 2.842562 3.471081 3.296413 3.968645 8 C 3.296089 3.430155 3.968267 2.985949 3.471089 9 H 3.662743 3.206297 4.213815 4.072514 4.875830 10 H 4.072086 4.033910 4.875393 3.662443 4.213613 11 C 2.630605 2.666495 2.686575 3.299242 3.839902 12 H 3.089631 2.895547 2.937475 4.046521 4.646749 13 H 2.563428 3.004863 2.356580 3.077733 3.325866 14 C 3.298784 3.821910 3.839356 2.630384 2.686468 15 H 4.045901 4.614780 4.646062 3.089120 2.937006 16 H 3.077444 3.809860 3.325409 2.563499 2.356814 6 7 8 9 10 6 H 0.000000 7 C 3.430561 0.000000 8 C 2.842611 1.466094 0.000000 9 H 4.034407 1.093197 2.165608 0.000000 10 H 3.206074 2.165608 1.093196 2.383734 0.000000 11 C 3.822383 1.337911 2.482226 2.115351 3.403271 12 H 4.615369 2.130133 3.473737 2.486105 4.292175 13 H 3.810190 2.135898 2.785748 3.099612 3.848087 14 C 2.666498 2.482225 1.337912 3.403275 2.115353 15 H 2.895237 3.473738 2.130134 4.292184 2.486108 16 H 3.005135 2.785741 2.135896 3.848082 3.099611 11 12 13 14 15 11 C 0.000000 12 H 1.079696 0.000000 13 H 1.082226 1.805191 0.000000 14 C 2.981688 4.059401 2.770527 0.000000 15 H 4.059397 5.135674 3.802928 1.079696 0.000000 16 H 2.770530 3.802938 2.181521 1.082227 1.805195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0673372 3.1299151 2.0987469 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9365086657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000289 0.000001 0.000036 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802480283371E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.007975774 0.000024644 -0.002808284 2 1 0.000513318 -0.000006449 -0.000159259 3 1 0.000631702 -0.000009174 -0.000226398 4 6 0.007975516 -0.000063938 -0.002808603 5 1 0.000631637 0.000006096 -0.000226407 6 1 0.000513274 0.000003867 -0.000159285 7 6 -0.001374803 -0.000121551 0.000302815 8 6 -0.001375954 0.000128225 0.000304020 9 1 -0.000068861 0.000061282 -0.000053152 10 1 -0.000069442 -0.000060941 -0.000052966 11 6 -0.006373572 -0.001678406 0.002466362 12 1 -0.000955078 -0.000132644 0.000354284 13 1 -0.000350598 -0.000237036 0.000122214 14 6 -0.006368531 0.001709875 0.002467926 15 1 -0.000954825 0.000137356 0.000354435 16 1 -0.000349557 0.000238794 0.000122298 ------------------------------------------------------------------- Cartesian Forces: Max 0.007975774 RMS 0.002282613 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496682 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65773 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751353 -0.668607 -0.352375 2 1 0 1.402094 -1.260806 -1.187773 3 1 0 2.111954 -1.267065 0.472520 4 6 0 1.754593 0.660515 -0.352319 5 1 0 2.118111 1.257139 0.472623 6 1 0 1.408233 1.254479 -1.187672 7 6 0 -1.255315 -0.730294 -0.271279 8 6 0 -1.251659 0.736267 -0.271185 9 1 0 -1.818260 -1.185819 -1.090530 10 1 0 -1.812222 1.194699 -1.090447 11 6 0 -0.595062 -1.493276 0.606749 12 1 0 -0.565153 -2.570977 0.547797 13 1 0 -0.054475 -1.097123 1.456208 14 6 0 -0.587722 1.495833 0.607028 15 1 0 -0.552437 2.573380 0.548225 16 1 0 -0.049224 1.096874 1.456501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.081034 1.805689 0.000000 4 C 1.329126 2.124550 2.126883 0.000000 5 H 2.126883 3.099943 2.524211 1.081035 0.000000 6 H 2.124550 2.515293 3.099942 1.081930 1.805689 7 C 3.008394 2.860634 3.489965 3.316694 3.985383 8 C 3.316376 3.445409 3.985013 3.008301 3.489973 9 H 3.681646 3.222694 4.230402 4.088909 4.889428 10 H 4.088488 4.046086 4.888998 3.681352 4.230202 11 C 2.665645 2.694993 2.719765 3.328589 3.865757 12 H 3.129780 2.932373 2.978717 4.078476 4.675471 13 H 2.591450 3.023082 2.385358 3.103673 3.351137 14 C 3.328142 3.844443 3.865223 2.665435 2.719663 15 H 4.077869 4.640568 4.674797 3.129285 2.978260 16 H 3.103391 3.828468 3.350689 2.591524 2.385590 6 7 8 9 10 6 H 0.000000 7 C 3.445807 0.000000 8 C 2.860685 1.466566 0.000000 9 H 4.046572 1.093427 2.164897 0.000000 10 H 3.222477 2.164897 1.093426 2.380526 0.000000 11 C 3.844905 1.337538 2.484502 2.114592 3.403992 12 H 4.641144 2.129630 3.475613 2.484563 4.291776 13 H 3.828792 2.135601 2.788988 3.099141 3.850659 14 C 2.695001 2.484501 1.337539 3.403996 2.114593 15 H 2.932075 3.475613 2.129631 4.291784 2.484566 16 H 3.023354 2.788982 2.135599 3.850654 3.099141 11 12 13 14 15 11 C 0.000000 12 H 1.079727 0.000000 13 H 1.082013 1.805062 0.000000 14 C 2.989118 4.067304 2.780087 0.000000 15 H 4.067301 5.144373 3.813790 1.079727 0.000000 16 H 2.780088 3.813798 2.194003 1.082013 1.805065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0509632 3.0762716 2.0730415 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6059443526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000237 0.000001 0.000025 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790388655323E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.007032809 0.000010929 -0.002423767 2 1 0.000462536 -0.000004484 -0.000140957 3 1 0.000580673 -0.000006374 -0.000202469 4 6 0.007032433 -0.000045530 -0.002423970 5 1 0.000580596 0.000003549 -0.000202472 6 1 0.000462474 0.000002163 -0.000140974 7 6 -0.001370222 -0.000087956 0.000299053 8 6 -0.001371237 0.000094607 0.000300054 9 1 -0.000064104 0.000048965 -0.000045251 10 1 -0.000064582 -0.000048650 -0.000045093 11 6 -0.005508535 -0.001295972 0.002097070 12 1 -0.000799482 -0.000095713 0.000290584 13 1 -0.000334995 -0.000190783 0.000124536 14 6 -0.005504831 0.001323141 0.002098337 15 1 -0.000799374 0.000099647 0.000290723 16 1 -0.000334159 0.000192460 0.000124599 ------------------------------------------------------------------- Cartesian Forces: Max 0.007032809 RMS 0.001992358 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91904 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770273 -0.668522 -0.358805 2 1 0 1.416768 -1.261018 -1.192154 3 1 0 2.130555 -1.267232 0.465980 4 6 0 1.773511 0.660337 -0.358750 5 1 0 2.136709 1.257215 0.466083 6 1 0 1.422905 1.254617 -1.192053 7 6 0 -1.259257 -0.730471 -0.270492 8 6 0 -1.255605 0.736464 -0.270395 9 1 0 -1.820441 -1.184367 -1.092131 10 1 0 -1.814418 1.193258 -1.092043 11 6 0 -0.609672 -1.496490 0.612350 12 1 0 -0.589807 -2.574633 0.556712 13 1 0 -0.065323 -1.102771 1.460295 14 6 0 -0.602323 1.499120 0.612631 15 1 0 -0.577085 2.577158 0.557145 16 1 0 -0.060047 1.102576 1.460589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081890 0.000000 3 H 1.080984 1.805253 0.000000 4 C 1.328863 2.124483 2.126777 0.000000 5 H 2.126777 3.099929 2.524454 1.080985 0.000000 6 H 2.124483 2.515642 3.099929 1.081890 1.805253 7 C 3.031451 2.879592 3.510175 3.337637 4.003252 8 C 3.337325 3.461379 4.002889 3.031360 3.510182 9 H 3.700958 3.239660 4.247934 4.105760 4.903916 10 H 4.105347 4.058824 4.903494 3.700670 4.247735 11 C 2.700521 2.723626 2.753693 3.357752 3.891901 12 H 3.168819 2.968242 3.019586 4.109547 4.703740 13 H 2.620517 3.042551 2.416110 3.130301 3.377415 14 C 3.357317 3.866825 3.891378 2.700320 2.753596 15 H 4.108953 4.665521 4.703079 3.168339 3.019142 16 H 3.130026 3.847675 3.376977 2.620593 2.416339 6 7 8 9 10 6 H 0.000000 7 C 3.461768 0.000000 8 C 2.879644 1.466939 0.000000 9 H 4.059300 1.093636 2.164228 0.000000 10 H 3.239448 2.164228 1.093636 2.377633 0.000000 11 C 3.867276 1.337220 2.486474 2.113915 3.404572 12 H 4.666084 2.129170 3.477176 2.483139 4.291278 13 H 3.847992 2.135348 2.791924 3.098705 3.852987 14 C 2.723640 2.486472 1.337220 3.404575 2.113916 15 H 2.967957 3.477176 2.129171 4.291284 2.483142 16 H 3.042823 2.791918 2.135346 3.852983 3.098705 11 12 13 14 15 11 C 0.000000 12 H 1.079760 0.000000 13 H 1.081823 1.804972 0.000000 14 C 2.995619 4.074156 2.788680 0.000000 15 H 4.074153 5.151807 3.823540 1.079760 0.000000 16 H 2.788681 3.823546 2.205353 1.081824 1.804974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0362914 3.0229274 2.0475609 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2785293174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000178 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779864817883E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.006174170 0.000001965 -0.002077072 2 1 0.000412565 -0.000003002 -0.000122547 3 1 0.000528485 -0.000004299 -0.000179447 4 6 0.006173721 -0.000032313 -0.002077189 5 1 0.000528402 0.000001731 -0.000179446 6 1 0.000412492 0.000000934 -0.000122556 7 6 -0.001355589 -0.000063382 0.000287487 8 6 -0.001356483 0.000069967 0.000288314 9 1 -0.000060091 0.000037804 -0.000038151 10 1 -0.000060477 -0.000037510 -0.000038017 11 6 -0.004726721 -0.000966446 0.001770465 12 1 -0.000658423 -0.000066641 0.000235831 13 1 -0.000315037 -0.000147253 0.000122420 14 6 -0.004724199 0.000989741 0.001771487 15 1 -0.000658416 0.000069876 0.000235952 16 1 -0.000314399 0.000148827 0.000122469 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174170 RMS 0.001731026 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508034 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18035 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.789413 -0.668460 -0.365145 2 1 0 1.431795 -1.261205 -1.196514 3 1 0 2.150008 -1.267353 0.459319 4 6 0 1.792649 0.660180 -0.365090 5 1 0 2.156159 1.257242 0.459422 6 1 0 1.437929 1.254729 -1.196414 7 6 0 -1.263738 -0.730607 -0.269629 8 6 0 -1.260088 0.736622 -0.269530 9 1 0 -1.822826 -1.183102 -1.093711 10 1 0 -1.816816 1.192004 -1.093618 11 6 0 -0.624091 -1.499207 0.617802 12 1 0 -0.613081 -2.577655 0.565048 13 1 0 -0.077025 -1.107701 1.464813 14 6 0 -0.616735 1.501907 0.618087 15 1 0 -0.600355 2.580295 0.565485 16 1 0 -0.071728 1.107565 1.465110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081856 0.000000 3 H 1.080945 1.804897 0.000000 4 C 1.328644 2.124430 2.126674 0.000000 5 H 2.126674 3.099904 2.524603 1.080946 0.000000 6 H 2.124431 2.515942 3.099904 1.081856 1.804897 7 C 3.055276 2.899405 3.531731 3.359301 4.022282 8 C 3.358996 3.478052 4.021926 3.055188 3.531736 9 H 3.720743 3.257180 4.266428 4.123134 4.919331 10 H 4.122728 4.072137 4.918917 3.720460 4.266230 11 C 2.735201 2.752282 2.788279 3.386688 3.918275 12 H 3.206596 3.002942 3.059859 4.139598 4.731415 13 H 2.650523 3.063130 2.448711 3.157472 3.404538 14 C 3.386264 3.888964 3.917764 2.735008 2.788185 15 H 4.139018 4.689499 4.730768 3.206131 3.059426 16 H 3.157205 3.867286 3.404110 2.650601 2.448937 6 7 8 9 10 6 H 0.000000 7 C 3.478432 0.000000 8 C 2.899456 1.467233 0.000000 9 H 4.072602 1.093820 2.163629 0.000000 10 H 3.256972 2.163629 1.093819 2.375114 0.000000 11 C 3.889404 1.336947 2.488128 2.113330 3.405021 12 H 4.690049 2.128761 3.478443 2.481882 4.290744 13 H 3.867595 2.135129 2.794478 3.098314 3.855008 14 C 2.752299 2.488127 1.336947 3.405023 2.113331 15 H 3.002668 3.478443 2.128762 4.290749 2.481884 16 H 3.063402 2.794473 2.135128 3.855005 3.098314 11 12 13 14 15 11 C 0.000000 12 H 1.079794 0.000000 13 H 1.081659 1.804910 0.000000 14 C 3.001123 4.079909 2.796120 0.000000 15 H 4.079906 5.157965 3.831968 1.079794 0.000000 16 H 2.796121 3.831973 2.215272 1.081659 1.804911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0233867 2.9699181 2.0223227 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9548317375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000116 0.000000 0.000005 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770749524785E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.005397152 -0.000003698 -0.001767014 2 1 0.000364657 -0.000001872 -0.000104691 3 1 0.000476812 -0.000002785 -0.000157828 4 6 0.005396674 -0.000022815 -0.001767075 5 1 0.000476728 0.000000472 -0.000157823 6 1 0.000364577 0.000000046 -0.000104695 7 6 -0.001328430 -0.000045267 0.000269482 8 6 -0.001329210 0.000051726 0.000270162 9 1 -0.000057278 0.000027992 -0.000031369 10 1 -0.000057585 -0.000027714 -0.000031260 11 6 -0.004027190 -0.000689465 0.001484109 12 1 -0.000534500 -0.000044398 0.000190103 13 1 -0.000291315 -0.000108104 0.000116363 14 6 -0.004025668 0.000709304 0.001484929 15 1 -0.000534564 0.000047017 0.000190209 16 1 -0.000290860 0.000109560 0.000116399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397152 RMS 0.001497648 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463405 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44165 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808774 -0.668416 -0.371374 2 1 0 1.447108 -1.261374 -1.200803 3 1 0 2.170275 -1.267438 0.452562 4 6 0 1.812007 0.660041 -0.371320 5 1 0 2.176421 1.257228 0.452665 6 1 0 1.453239 1.254820 -1.200702 7 6 0 -1.268796 -0.730710 -0.268699 8 6 0 -1.265149 0.736749 -0.268598 9 1 0 -1.825494 -1.182048 -1.095236 10 1 0 -1.819496 1.190963 -1.095139 11 6 0 -0.638283 -1.501402 0.623093 12 1 0 -0.634855 -2.580051 0.572837 13 1 0 -0.089474 -1.111794 1.469673 14 6 0 -0.630923 1.504172 0.623380 15 1 0 -0.622129 2.582799 0.573278 16 1 0 -0.084160 1.111719 1.469971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081828 0.000000 3 H 1.080917 1.804611 0.000000 4 C 1.328462 2.124389 2.126573 0.000000 5 H 2.126573 3.099873 2.524674 1.080917 0.000000 6 H 2.124389 2.516202 3.099872 1.081828 1.804611 7 C 3.079912 2.920026 3.554645 3.381726 4.042498 8 C 3.381428 3.495403 4.042150 3.079826 3.554649 9 H 3.741082 3.275265 4.285923 4.141107 4.935727 10 H 4.140709 4.086052 4.935320 3.740804 4.285726 11 C 2.769641 2.780838 2.823440 3.415350 3.944825 12 H 3.243024 3.036327 3.099383 4.168545 4.758407 13 H 2.681302 3.084623 2.482983 3.185009 3.432324 14 C 3.414937 3.910767 3.944326 2.769457 2.823350 15 H 4.167980 4.712406 4.757774 3.242573 3.098962 16 H 3.184750 3.887079 3.431907 2.681383 2.483206 6 7 8 9 10 6 H 0.000000 7 C 3.495774 0.000000 8 C 2.920077 1.467464 0.000000 9 H 4.086507 1.093975 2.163123 0.000000 10 H 3.275060 2.163123 1.093975 2.373019 0.000000 11 C 3.911196 1.336714 2.489457 2.112844 3.405351 12 H 4.712942 2.128409 3.479432 2.480827 4.290229 13 H 3.887380 2.134938 2.796588 3.097976 3.856673 14 C 2.780860 2.489456 1.336715 3.405352 2.112845 15 H 3.036064 3.479432 2.128410 4.290233 2.480829 16 H 3.084893 2.796584 2.134937 3.856669 3.097976 11 12 13 14 15 11 C 0.000000 12 H 1.079825 0.000000 13 H 1.081519 1.804865 0.000000 14 C 3.005583 4.084538 2.802259 0.000000 15 H 4.084536 5.162866 3.838913 1.079825 0.000000 16 H 2.802259 3.838917 2.223519 1.081519 1.804866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0122934 2.9173057 1.9973468 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6354307158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000052 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762887048890E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.004698480 -0.000007115 -0.001492112 2 1 0.000319602 -0.000000989 -0.000087819 3 1 0.000426978 -0.000001688 -0.000137964 4 6 0.004698008 -0.000015958 -0.001492136 5 1 0.000426896 -0.000000382 -0.000137957 6 1 0.000319520 -0.000000611 -0.000087818 7 6 -0.001287392 -0.000031817 0.000247115 8 6 -0.001288072 0.000038083 0.000247670 9 1 -0.000055800 0.000019697 -0.000024707 10 1 -0.000056039 -0.000019427 -0.000024618 11 6 -0.003408091 -0.000464199 0.001234965 12 1 -0.000428834 -0.000027827 0.000152813 13 1 -0.000264614 -0.000074595 0.000107007 14 6 -0.003407386 0.000480987 0.001235622 15 1 -0.000428940 0.000029924 0.000152905 16 1 -0.000264316 0.000075917 0.000107036 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698480 RMS 0.001290886 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70295 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828348 -0.668388 -0.377472 2 1 0 1.462633 -1.261526 -1.204963 3 1 0 2.191321 -1.267494 0.445730 4 6 0 1.831580 0.659917 -0.377418 5 1 0 2.197463 1.257182 0.445834 6 1 0 1.468760 1.254895 -1.204862 7 6 0 -1.274458 -0.730786 -0.267712 8 6 0 -1.270815 0.736853 -0.267608 9 1 0 -1.828551 -1.181219 -1.096656 10 1 0 -1.822564 1.190149 -1.096554 11 6 0 -0.652213 -1.503070 0.628203 12 1 0 -0.655090 -2.581848 0.580131 13 1 0 -0.102511 -1.114975 1.474752 14 6 0 -0.644851 1.505909 0.628494 15 1 0 -0.642367 2.584695 0.580577 16 1 0 -0.097185 1.114966 1.475051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081805 0.000000 3 H 1.080898 1.804386 0.000000 4 C 1.328308 2.124357 2.126475 0.000000 5 H 2.126476 3.099838 2.524684 1.080898 0.000000 6 H 2.124357 2.516428 3.099838 1.081804 1.804386 7 C 3.105374 2.941393 3.578922 3.404932 4.063915 8 C 3.404641 3.513387 4.063575 3.105290 3.578923 9 H 3.762064 3.293944 4.306480 4.159764 4.953167 10 H 4.159374 4.100607 4.952769 3.761790 4.306283 11 C 2.803794 2.809166 2.859104 3.443691 3.971511 12 H 3.278079 3.068316 3.138097 4.196363 4.784689 13 H 2.712636 3.106771 2.518694 3.212706 3.460590 14 C 3.443290 3.932142 3.971025 2.803617 2.859017 15 H 4.195812 4.734194 4.784071 3.277642 3.137687 16 H 3.212456 3.906817 3.460185 2.712719 2.518913 6 7 8 9 10 6 H 0.000000 7 C 3.513748 0.000000 8 C 2.941442 1.467644 0.000000 9 H 4.101051 1.094100 2.162727 0.000000 10 H 3.293742 2.162727 1.094100 2.371375 0.000000 11 C 3.932559 1.336516 2.490462 2.112462 3.405574 12 H 4.734716 2.128117 3.480166 2.479996 4.289781 13 H 3.907110 2.134770 2.798217 3.097699 3.857951 14 C 2.809190 2.490461 1.336516 3.405575 2.112463 15 H 3.068064 3.480165 2.128118 4.289784 2.479998 16 H 3.107040 2.798214 2.134769 3.857949 3.097699 11 12 13 14 15 11 C 0.000000 12 H 1.079853 0.000000 13 H 1.081404 1.804829 0.000000 14 C 3.008987 4.088055 2.807012 0.000000 15 H 4.088054 5.166558 3.844288 1.079853 0.000000 16 H 2.807012 3.844291 2.229947 1.081404 1.804830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030179 2.8651755 1.9726500 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3208490508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000011 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756128920720E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.004074384 -0.000009061 -0.001250566 2 1 0.000277836 -0.000000268 -0.000072163 3 1 0.000379994 -0.000000879 -0.000120096 4 6 0.004073930 -0.000010946 -0.001250564 5 1 0.000379917 -0.000000962 -0.000120089 6 1 0.000277757 -0.000001124 -0.000072159 7 6 -0.001232590 -0.000021794 0.000222881 8 6 -0.001233181 0.000027801 0.000223326 9 1 -0.000055500 0.000013008 -0.000018204 10 1 -0.000055681 -0.000012740 -0.000018132 11 6 -0.002866365 -0.000288762 0.001019503 12 1 -0.000341185 -0.000015841 0.000122851 13 1 -0.000235944 -0.000047483 0.000095214 14 6 -0.002866284 0.000302884 0.001020032 15 1 -0.000341315 0.000017507 0.000122926 16 1 -0.000235774 0.000048661 0.000095238 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074384 RMS 0.001109055 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334532 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96425 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848122 -0.668371 -0.383414 2 1 0 1.478282 -1.261664 -1.208933 3 1 0 2.213128 -1.267529 0.438838 4 6 0 1.851351 0.659803 -0.383359 5 1 0 2.219264 1.257111 0.438942 6 1 0 1.484404 1.254955 -1.208832 7 6 0 -1.280737 -0.730841 -0.266672 8 6 0 -1.277097 0.736938 -0.266566 9 1 0 -1.832118 -1.180616 -1.097902 10 1 0 -1.826141 1.189562 -1.097796 11 6 0 -0.665848 -1.504229 0.633110 12 1 0 -0.673828 -2.583089 0.586982 13 1 0 -0.115939 -1.117235 1.479909 14 6 0 -0.658487 1.507135 0.633403 15 1 0 -0.661111 2.586029 0.587433 16 1 0 -0.110605 1.117293 1.480210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081786 0.000000 3 H 1.080886 1.804212 0.000000 4 C 1.328178 2.124333 2.126381 0.000000 5 H 2.126381 3.099803 2.524647 1.080887 0.000000 6 H 2.124333 2.516626 3.099802 1.081786 1.804212 7 C 3.131660 2.963413 3.604562 3.428919 4.086546 8 C 3.428635 3.531936 4.086214 3.131577 3.604561 9 H 3.783789 3.313253 4.328179 4.179194 4.971730 10 H 4.178812 4.115832 4.971341 3.783518 4.327982 11 C 2.837609 2.837121 2.895215 3.471676 3.998322 12 H 3.311804 3.098880 3.176029 4.223085 4.810306 13 H 2.744264 3.129261 2.555576 3.240349 3.489170 14 C 3.471287 3.953003 3.997848 2.837440 2.895131 15 H 4.222548 4.754858 4.809702 3.311381 3.175631 16 H 3.240108 3.926256 3.488777 2.744350 2.555794 6 7 8 9 10 6 H 0.000000 7 C 3.532288 0.000000 8 C 2.963460 1.467783 0.000000 9 H 4.116264 1.094194 2.162447 0.000000 10 H 3.313052 2.162448 1.094194 2.370185 0.000000 11 C 3.953408 1.336348 2.491159 2.112182 3.405705 12 H 4.755365 2.127884 3.480669 2.479396 4.289429 13 H 3.926540 2.134620 2.799361 3.097483 3.858843 14 C 2.837148 2.491158 1.336348 3.405706 2.112183 15 H 3.098638 3.480669 2.127884 4.289431 2.479397 16 H 3.129529 2.799358 2.134619 3.858841 3.097483 11 12 13 14 15 11 C 0.000000 12 H 1.079876 0.000000 13 H 1.081311 1.804796 0.000000 14 C 3.011373 4.090517 2.810382 0.000000 15 H 4.090515 5.169134 3.848102 1.079876 0.000000 16 H 2.810382 3.848104 2.234534 1.081311 1.804797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955141 2.8136290 1.9482387 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0114690788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750336908708E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.003520553 -0.000010105 -0.001040231 2 1 0.000239531 0.000000362 -0.000057789 3 1 0.000336575 -0.000000245 -0.000104372 4 6 0.003520136 -0.000007186 -0.001040216 5 1 0.000336504 -0.000001383 -0.000104364 6 1 0.000239455 -0.000001564 -0.000057784 7 6 -0.001165601 -0.000014324 0.000199213 8 6 -0.001166109 0.000020009 0.000199567 9 1 -0.000056010 0.000007912 -0.000012045 10 1 -0.000056145 -0.000007643 -0.000011990 11 6 -0.002397572 -0.000159702 0.000833948 12 1 -0.000270200 -0.000007515 0.000098808 13 1 -0.000206460 -0.000026961 0.000081995 14 6 -0.002397929 0.000171520 0.000834375 15 1 -0.000270339 0.000008832 0.000098870 16 1 -0.000206388 0.000027992 0.000082016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520553 RMS 0.000950174 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279580 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22556 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868078 -0.668365 -0.389173 2 1 0 1.493948 -1.261790 -1.212644 3 1 0 2.235696 -1.267548 0.431889 4 6 0 1.871304 0.659699 -0.389118 5 1 0 2.241828 1.257022 0.431994 6 1 0 1.500066 1.255002 -1.212542 7 6 0 -1.287631 -0.730878 -0.265577 8 6 0 -1.283994 0.737008 -0.265469 9 1 0 -1.836328 -1.180222 -1.098899 10 1 0 -1.830359 1.189188 -1.098790 11 6 0 -0.679163 -1.504928 0.637782 12 1 0 -0.691175 -2.583843 0.593427 13 1 0 -0.129535 -1.118634 1.484991 14 6 0 -0.671805 1.507900 0.638077 15 1 0 -0.678465 2.586868 0.593882 16 1 0 -0.124198 1.118760 1.485292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081772 0.000000 3 H 1.080882 1.804082 0.000000 4 C 1.328068 2.124315 2.126292 0.000000 5 H 2.126292 3.099769 2.524578 1.080882 0.000000 6 H 2.124314 2.516799 3.099769 1.081772 1.804082 7 C 3.158747 2.985965 3.631571 3.453670 4.110405 8 C 3.453394 3.550957 4.110082 3.158666 3.631568 9 H 3.806354 3.333216 4.351129 4.199480 4.991507 10 H 4.199106 4.131740 4.991126 3.806087 4.350931 11 C 2.871047 2.864542 2.931748 3.499288 4.025283 12 H 3.344299 3.128015 3.213301 4.248795 4.835371 13 H 2.775912 3.151733 2.593360 3.267737 3.517940 14 C 3.498911 3.973265 4.024822 2.870885 2.931666 15 H 4.248273 4.774420 4.834781 3.343889 3.212913 16 H 3.267506 3.945158 3.517560 2.776001 2.593575 6 7 8 9 10 6 H 0.000000 7 C 3.551298 0.000000 8 C 2.986010 1.467890 0.000000 9 H 4.132161 1.094260 2.162279 0.000000 10 H 3.333017 2.162279 1.094260 2.369417 0.000000 11 C 3.973657 1.336205 2.491578 2.111996 3.405759 12 H 4.774913 2.127705 3.480976 2.479012 4.289185 13 H 3.945431 2.134486 2.800052 3.097325 3.859374 14 C 2.864572 2.491577 1.336206 3.405760 2.111997 15 H 3.127784 3.480975 2.127706 4.289187 2.479013 16 H 3.152000 2.800050 2.134485 3.859372 3.097325 11 12 13 14 15 11 C 0.000000 12 H 1.079894 0.000000 13 H 1.081238 1.804762 0.000000 14 C 3.012836 4.092032 2.812472 0.000000 15 H 4.092031 5.170727 3.850473 1.079894 0.000000 16 H 2.812472 3.850475 2.237400 1.081238 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896759 2.7627739 1.9241053 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7074640075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745384989052E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.003032147 -0.000010662 -0.000858641 2 1 0.000204681 0.000000967 -0.000044633 3 1 0.000297155 0.000000313 -0.000090872 4 6 0.003031776 -0.000004234 -0.000858620 5 1 0.000297090 -0.000001750 -0.000090865 6 1 0.000204610 -0.000001996 -0.000044625 7 6 -0.001089177 -0.000008780 0.000177991 8 6 -0.001089610 0.000014095 0.000178264 9 1 -0.000056884 0.000004294 -0.000006461 10 1 -0.000056979 -0.000004020 -0.000006420 11 6 -0.001995926 -0.000071753 0.000674595 12 1 -0.000213775 -0.000002096 0.000079271 13 1 -0.000177321 -0.000012660 0.000068366 14 6 -0.001996556 0.000081597 0.000674943 15 1 -0.000213914 0.000003139 0.000079321 16 1 -0.000177316 0.000013545 0.000068386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032147 RMS 0.000812070 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 45 Maximum DWI gradient std dev = 0.002247955 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48686 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888197 -0.668368 -0.394723 2 1 0 1.509499 -1.261904 -1.216010 3 1 0 2.259062 -1.267559 0.424874 4 6 0 1.891420 0.659603 -0.394668 5 1 0 2.265188 1.256919 0.424979 6 1 0 1.515613 1.255038 -1.215908 7 6 0 -1.295131 -0.730900 -0.264415 8 6 0 -1.291496 0.737068 -0.264306 9 1 0 -1.841311 -1.180006 -1.099571 10 1 0 -1.835348 1.188996 -1.099458 11 6 0 -0.692138 -1.505242 0.642182 12 1 0 -0.707279 -2.584198 0.599467 13 1 0 -0.143068 -1.119300 1.489842 14 6 0 -0.684785 1.508278 0.642479 15 1 0 -0.694579 2.587302 0.599926 16 1 0 -0.137733 1.119493 1.490146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.080884 1.803989 0.000000 4 C 1.327974 2.124301 2.126208 0.000000 5 H 2.126208 3.099739 2.524485 1.080884 0.000000 6 H 2.124301 2.516950 3.099738 1.081763 1.803989 7 C 3.186607 3.008895 3.659973 3.479162 4.135524 8 C 3.478894 3.570323 4.135209 3.186526 3.659967 9 H 3.829858 3.353833 4.375461 4.220703 5.012603 10 H 4.220336 4.148313 5.012229 3.829594 4.375262 11 C 2.904076 2.891245 2.968719 3.526525 4.052467 12 H 3.375695 3.155714 3.250108 4.273615 4.860061 13 H 2.807305 3.173792 2.631800 3.294695 3.546836 14 C 3.526161 3.992841 4.052019 2.903921 2.968641 15 H 4.273107 4.792909 4.859485 3.375298 3.249730 16 H 3.294476 3.963296 3.546470 2.807399 2.632014 6 7 8 9 10 6 H 0.000000 7 C 3.570654 0.000000 8 C 3.008937 1.467973 0.000000 9 H 4.148724 1.094301 2.162206 0.000000 10 H 3.353634 2.162206 1.094301 2.369010 0.000000 11 C 3.993220 1.336085 2.491767 2.111890 3.405754 12 H 4.793388 2.127575 3.481123 2.478813 4.289042 13 H 3.963558 2.134366 2.800361 3.097220 3.859600 14 C 2.891277 2.491766 1.336085 3.405754 2.111890 15 H 3.155492 3.481123 2.127575 4.289044 2.478814 16 H 3.174060 2.800359 2.134366 3.859599 3.097220 11 12 13 14 15 11 C 0.000000 12 H 1.079907 0.000000 13 H 1.081183 1.804724 0.000000 14 C 3.013529 4.092764 2.813476 0.000000 15 H 4.092763 5.171516 3.851625 1.079907 0.000000 16 H 2.813476 3.851626 2.238799 1.081183 1.804725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853418 2.7127158 1.9002261 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4087798479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741160174054E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.002603924 -0.000011052 -0.000703077 2 1 0.000173169 0.000001623 -0.000032518 3 1 0.000261881 0.000000892 -0.000079633 4 6 0.002603602 -0.000001745 -0.000703055 5 1 0.000261822 -0.000002157 -0.000079626 6 1 0.000173103 -0.000002496 -0.000032510 7 6 -0.001006750 -0.000004654 0.000160154 8 6 -0.001007108 0.000009570 0.000160359 9 1 -0.000057705 0.000001938 -0.000001628 10 1 -0.000057771 -0.000001661 -0.000001599 11 6 -0.001654633 -0.000017944 0.000538141 12 1 -0.000169467 0.000001044 0.000063065 13 1 -0.000149519 -0.000003727 0.000055186 14 6 -0.001655396 0.000026112 0.000538430 15 1 -0.000169598 -0.000000217 0.000063106 16 1 -0.000149557 0.000004475 0.000055206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603924 RMS 0.000692530 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261892 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74816 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908461 -0.668377 -0.400037 2 1 0 1.524772 -1.262007 -1.218931 3 1 0 2.283301 -1.267565 0.417760 4 6 0 1.911682 0.659512 -0.399982 5 1 0 2.289422 1.256807 0.417866 6 1 0 1.530880 1.255064 -1.218828 7 6 0 -1.303219 -0.730912 -0.263166 8 6 0 -1.299588 0.737119 -0.263056 9 1 0 -1.847191 -1.179925 -1.099841 10 1 0 -1.841233 1.188944 -1.099725 11 6 0 -0.704756 -1.505268 0.646264 12 1 0 -0.722305 -2.584257 0.605069 13 1 0 -0.156316 -1.119410 1.494319 14 6 0 -0.697409 1.508367 0.646564 15 1 0 -0.709615 2.587435 0.605532 16 1 0 -0.150986 1.119671 1.494624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081758 0.000000 3 H 1.080890 1.803928 0.000000 4 C 1.327893 2.124291 2.126131 0.000000 5 H 2.126131 3.099713 2.524380 1.080890 0.000000 6 H 2.124291 2.517079 3.099712 1.081758 1.803928 7 C 3.215204 3.032010 3.689822 3.505366 4.161959 8 C 3.505105 3.589876 4.161653 3.215124 3.689813 9 H 3.854391 3.375064 4.401336 4.242930 5.035143 10 H 4.242571 4.165496 5.034777 3.854129 4.401136 11 C 2.936671 2.917005 3.006193 3.553400 4.079991 12 H 3.406136 3.181929 3.286704 4.297680 4.884600 13 H 2.838190 3.195014 2.670704 3.321078 3.575863 14 C 3.553047 4.011624 4.079556 2.936523 3.006118 15 H 4.297186 4.810338 4.884038 3.405751 3.286337 16 H 3.320870 3.980444 3.575511 2.838288 2.670918 6 7 8 9 10 6 H 0.000000 7 C 3.590197 0.000000 8 C 3.032048 1.468036 0.000000 9 H 4.165897 1.094323 2.162207 0.000000 10 H 3.374864 2.162207 1.094322 2.368877 0.000000 11 C 4.011991 1.335983 2.491784 2.111845 3.405707 12 H 4.810803 2.127482 3.481154 2.478757 4.288982 13 H 3.980694 2.134261 2.800381 3.097158 3.859600 14 C 2.917040 2.491784 1.335983 3.405707 2.111845 15 H 3.181717 3.481154 2.127482 4.288983 2.478757 16 H 3.195282 2.800380 2.134261 3.859599 3.097158 11 12 13 14 15 11 C 0.000000 12 H 1.079917 0.000000 13 H 1.081143 1.804684 0.000000 14 C 3.013644 4.092909 2.813660 0.000000 15 H 4.092909 5.171707 3.851854 1.079917 0.000000 16 H 2.813660 3.851856 2.239087 1.081143 1.804684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823152 2.6635522 1.8765674 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1151959264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000218 -0.000001 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737562287243E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.002230366 -0.000011539 -0.000570686 2 1 0.000144860 0.000002419 -0.000021176 3 1 0.000230690 0.000001606 -0.000070696 4 6 0.002230095 0.000000572 -0.000570666 5 1 0.000230635 -0.000002719 -0.000070688 6 1 0.000144798 -0.000003153 -0.000021168 7 6 -0.000921885 -0.000001586 0.000145682 8 6 -0.000922175 0.000006088 0.000145827 9 1 -0.000058175 0.000000575 0.000002369 10 1 -0.000058216 -0.000000297 0.000002386 11 6 -0.001366368 0.000009827 0.000421816 12 1 -0.000134848 0.000002485 0.000049391 13 1 -0.000123796 0.000001015 0.000043050 14 6 -0.001367160 -0.000003074 0.000422062 15 1 -0.000134965 -0.000001826 0.000049423 16 1 -0.000123857 -0.000000395 0.000043071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230366 RMS 0.000589423 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002395103 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00947 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928852 -0.668392 -0.405086 2 1 0 1.539556 -1.262098 -1.221275 3 1 0 2.308537 -1.267571 0.410496 4 6 0 1.932070 0.659427 -0.405030 5 1 0 2.314652 1.256691 0.410601 6 1 0 1.545659 1.255081 -1.221172 7 6 0 -1.311884 -0.730915 -0.261807 8 6 0 -1.308255 0.737164 -0.261696 9 1 0 -1.854086 -1.179933 -1.099639 10 1 0 -1.848132 1.188984 -1.099523 11 6 0 -0.717001 -1.505109 0.649980 12 1 0 -0.736407 -2.584125 0.610171 13 1 0 -0.169065 -1.119163 1.498284 14 6 0 -0.709662 1.508268 0.650282 15 1 0 -0.723729 2.587373 0.610638 16 1 0 -0.163743 1.119488 1.498592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081759 0.000000 3 H 1.080901 1.803895 0.000000 4 C 1.327824 2.124284 2.126060 0.000000 5 H 2.126060 3.099692 2.524269 1.080901 0.000000 6 H 2.124284 2.517187 3.099692 1.081759 1.803895 7 C 3.244504 3.055069 3.721214 3.532252 4.189806 8 C 3.531998 3.609414 4.189509 3.244425 3.721202 9 H 3.880039 3.396815 4.428952 4.266228 5.059283 10 H 4.265875 4.183187 5.058923 3.879777 4.428750 11 C 2.968803 2.941547 3.044282 3.579921 4.108011 12 H 3.435750 3.206549 3.323382 4.321115 4.909241 13 H 2.868321 3.214936 2.709948 3.346753 3.605078 14 C 3.579581 4.029471 4.107590 2.968663 3.044210 15 H 4.320635 4.826675 4.908694 3.435378 3.323024 16 H 3.346559 3.996355 3.604742 2.868425 2.710164 6 7 8 9 10 6 H 0.000000 7 C 3.609725 0.000000 8 C 3.055103 1.468084 0.000000 9 H 4.183579 1.094332 2.162254 0.000000 10 H 3.396613 2.162254 1.094332 2.368924 0.000000 11 C 4.029824 1.335896 2.491691 2.111840 3.405635 12 H 4.827126 2.127418 3.481109 2.478793 4.288978 13 H 3.996592 2.134172 2.800220 3.097126 3.859456 14 C 2.941584 2.491690 1.335896 3.405635 2.111841 15 H 3.206345 3.481109 2.127418 4.288979 2.478794 16 H 3.215207 2.800219 2.134172 3.859456 3.097126 11 12 13 14 15 11 C 0.000000 12 H 1.079925 0.000000 13 H 1.081113 1.804642 0.000000 14 C 3.013385 4.092676 2.813315 0.000000 15 H 4.092676 5.171513 3.851490 1.079925 0.000000 16 H 2.813315 3.851491 2.238657 1.081113 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803966 2.6153718 1.8530952 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8264607480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734502985736E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.001905969 -0.000012389 -0.000458625 2 1 0.000119631 0.000003487 -0.000010231 3 1 0.000203317 0.000002599 -0.000064159 4 6 0.001905745 0.000003012 -0.000458608 5 1 0.000203265 -0.000003578 -0.000064152 6 1 0.000119572 -0.000004097 -0.000010223 7 6 -0.000837818 0.000000678 0.000133839 8 6 -0.000838048 0.000003413 0.000133934 9 1 -0.000058131 -0.000000087 0.000005552 10 1 -0.000058154 0.000000365 0.000005560 11 6 -0.001123863 0.000019899 0.000323362 12 1 -0.000107745 0.000002780 0.000037804 13 1 -0.000100605 0.000002863 0.000032260 14 6 -0.001124612 -0.000014336 0.000323575 15 1 -0.000107847 -0.000002253 0.000037830 16 1 -0.000100676 -0.000002358 0.000032283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905969 RMS 0.000500796 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002831825 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27077 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949346 -0.668413 -0.409834 2 1 0 1.553586 -1.262177 -1.222876 3 1 0 2.334947 -1.267579 0.402996 4 6 0 1.952561 0.659347 -0.409779 5 1 0 2.341057 1.256571 0.403102 6 1 0 1.559683 1.255089 -1.222772 7 6 0 -1.321114 -0.730912 -0.260315 8 6 0 -1.317487 0.737205 -0.260203 9 1 0 -1.862109 -1.179984 -1.098900 10 1 0 -1.856156 1.189074 -1.098783 11 6 0 -0.728850 -1.504857 0.653277 12 1 0 -0.749711 -2.583897 0.614702 13 1 0 -0.181113 -1.118742 1.501606 14 6 0 -0.721519 1.508074 0.653582 15 1 0 -0.737045 2.587210 0.615171 16 1 0 -0.175801 1.119128 1.501917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081767 0.000000 3 H 1.080917 1.803888 0.000000 4 C 1.327764 2.124280 2.125998 0.000000 5 H 2.125998 3.099679 2.524157 1.080917 0.000000 6 H 2.124279 2.517273 3.099679 1.081767 1.803889 7 C 3.274472 3.077769 3.754301 3.559790 4.219207 8 C 3.559543 3.628682 4.218918 3.274393 3.754285 9 H 3.906879 3.418932 4.458547 4.290656 5.085216 10 H 4.290309 4.201234 5.084863 3.906617 4.458342 11 C 3.000429 2.964516 3.083146 3.606082 4.136713 12 H 3.464630 3.229367 3.360450 4.344014 4.934249 13 H 2.897457 3.233041 2.749483 3.371581 3.634579 14 C 3.605755 4.046170 4.136306 3.000296 3.083077 15 H 4.343548 4.841817 4.933716 3.464269 3.360102 16 H 3.371401 4.010722 3.634261 2.897568 2.749702 6 7 8 9 10 6 H 0.000000 7 C 3.628983 0.000000 8 C 3.077800 1.468122 0.000000 9 H 4.201617 1.094334 2.162324 0.000000 10 H 3.418727 2.162324 1.094334 2.369066 0.000000 11 C 4.046510 1.335821 2.491542 2.111858 3.405554 12 H 4.842254 2.127372 3.481027 2.478877 4.289005 13 H 4.010945 2.134099 2.799974 3.097116 3.859250 14 C 2.964556 2.491542 1.335821 3.405554 2.111858 15 H 3.229171 3.481027 2.127372 4.289005 2.478878 16 H 3.233315 2.799973 2.134099 3.859249 3.097116 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 H 1.081093 1.804600 0.000000 14 C 3.012940 4.092253 2.812712 0.000000 15 H 4.092253 5.171123 3.850832 1.079931 0.000000 16 H 2.812712 3.850833 2.237876 1.081093 1.804599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794216 2.5682594 1.8297883 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5424756040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731904429062E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.001625448 -0.000013938 -0.000364178 2 1 0.000097432 0.000005025 0.000000844 3 1 0.000179332 0.000004084 -0.000060259 4 6 0.001625274 0.000005938 -0.000364164 5 1 0.000179280 -0.000004945 -0.000060252 6 1 0.000097373 -0.000005525 0.000000852 7 6 -0.000757161 0.000002282 0.000123640 8 6 -0.000757336 0.000001412 0.000123694 9 1 -0.000057524 -0.000000314 0.000008035 10 1 -0.000057530 0.000000588 0.000008034 11 6 -0.000920354 0.000019805 0.000240801 12 1 -0.000086369 0.000002431 0.000028093 13 1 -0.000080154 0.000003012 0.000022865 14 6 -0.000921027 -0.000015240 0.000240992 15 1 -0.000086454 -0.000002007 0.000028112 16 1 -0.000080228 -0.000002607 0.000022891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625448 RMS 0.000424911 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003985943 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53206 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969909 -0.668437 -0.414242 2 1 0 1.566520 -1.262242 -1.223517 3 1 0 2.362769 -1.267593 0.395139 4 6 0 1.973122 0.659270 -0.414187 5 1 0 2.368874 1.256451 0.395246 6 1 0 1.572613 1.255088 -1.223413 7 6 0 -1.330904 -0.730902 -0.258673 8 6 0 -1.327279 0.737244 -0.258560 9 1 0 -1.871370 -1.180046 -1.097562 10 1 0 -1.865417 1.189180 -1.097446 11 6 0 -0.740267 -1.504584 0.656101 12 1 0 -0.762299 -2.583645 0.618594 13 1 0 -0.192260 -1.118288 1.504155 14 6 0 -0.732945 1.507859 0.656409 15 1 0 -0.749645 2.587021 0.619067 16 1 0 -0.186959 1.118730 1.504471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081782 0.000000 3 H 1.080937 1.803910 0.000000 4 C 1.327712 2.124277 2.125944 0.000000 5 H 2.125944 3.099674 2.524051 1.080937 0.000000 6 H 2.124276 2.517337 3.099674 1.081782 1.803910 7 C 3.305068 3.099728 3.789291 3.587945 4.250357 8 C 3.587705 3.647349 4.250076 3.304987 3.789272 9 H 3.934983 3.441178 4.490407 4.316271 5.113184 10 H 4.315928 4.219426 5.112837 3.934720 4.490197 11 C 3.031474 2.985459 3.122996 3.631840 4.166307 12 H 3.492812 3.250058 3.398232 4.366425 4.959885 13 H 2.925336 3.248726 2.789333 3.395383 3.664487 14 C 3.631526 4.061419 4.165915 3.031349 3.122930 15 H 4.365972 4.855570 4.959366 3.492462 3.397892 16 H 3.395219 4.023138 3.664188 2.925457 2.789557 6 7 8 9 10 6 H 0.000000 7 C 3.647641 0.000000 8 C 3.099754 1.468150 0.000000 9 H 4.219802 1.094334 2.162396 0.000000 10 H 3.440967 2.162396 1.094334 2.369233 0.000000 11 C 4.061745 1.335757 2.491381 2.111883 3.405474 12 H 4.855993 2.127337 3.480934 2.478975 4.289040 13 H 4.023346 2.134043 2.799719 3.097120 3.859039 14 C 2.985502 2.491381 1.335757 3.405474 2.111883 15 H 3.249870 3.480934 2.127337 4.289041 2.478976 16 H 3.249005 2.799719 2.134043 3.859039 3.097120 11 12 13 14 15 11 C 0.000000 12 H 1.079937 0.000000 13 H 1.081079 1.804559 0.000000 14 C 3.012452 4.091783 2.812056 0.000000 15 H 4.091783 5.170681 3.850113 1.079937 0.000000 16 H 2.812056 3.850113 2.237024 1.081079 1.804559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792937 2.5223041 1.8066500 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2634775815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729697913747E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.001383906 -0.000016674 -0.000284834 2 1 0.000078354 0.000007341 0.000012805 3 1 0.000158127 0.000006388 -0.000059467 4 6 0.001383782 0.000009858 -0.000284825 5 1 0.000158070 -0.000007144 -0.000059459 6 1 0.000078291 -0.000007749 0.000012814 7 6 -0.000681751 0.000003258 0.000114300 8 6 -0.000681869 0.000000065 0.000114312 9 1 -0.000056373 -0.000000301 0.000010004 10 1 -0.000056365 0.000000569 0.000009992 11 6 -0.000749909 0.000015398 0.000172213 12 1 -0.000069329 0.000001844 0.000020125 13 1 -0.000062481 0.000002384 0.000014730 14 6 -0.000750500 -0.000011669 0.000172389 15 1 -0.000069397 -0.000001502 0.000020140 16 1 -0.000062555 -0.000002067 0.000014761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383906 RMS 0.000360238 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006577152 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79334 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990494 -0.668466 -0.418260 2 1 0 1.577928 -1.262291 -1.222915 3 1 0 2.392303 -1.267616 0.386757 4 6 0 1.993703 0.659197 -0.418204 5 1 0 2.398402 1.256331 0.386864 6 1 0 1.584015 1.255078 -1.222810 7 6 0 -1.341251 -0.730888 -0.256874 8 6 0 -1.337628 0.737280 -0.256761 9 1 0 -1.881975 -1.180097 -1.095563 10 1 0 -1.876019 1.189281 -1.095450 11 6 0 -0.751200 -1.504334 0.658397 12 1 0 -0.774207 -2.583412 0.621798 13 1 0 -0.202301 -1.117883 1.505793 14 6 0 -0.743887 1.507663 0.658707 15 1 0 -0.761564 2.586847 0.622272 16 1 0 -0.197014 1.118378 1.506116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081809 0.000000 3 H 1.080964 1.803962 0.000000 4 C 1.327667 2.124276 2.125901 0.000000 5 H 2.125901 3.099681 2.523955 1.080964 0.000000 6 H 2.124276 2.517377 3.099681 1.081808 1.803962 7 C 3.336235 3.120454 3.826456 3.616668 4.283508 8 C 3.616434 3.664996 4.283235 3.336154 3.826432 9 H 3.964407 3.463221 4.524863 4.343121 5.143481 10 H 4.342779 4.237476 5.143137 3.964139 4.524647 11 C 3.061821 3.003790 3.164085 3.657107 4.197022 12 H 3.520272 3.268159 3.437055 4.388331 4.986409 13 H 2.951661 3.261275 2.829599 3.417925 3.694936 14 C 3.656806 4.074797 4.196644 3.061704 3.164024 15 H 4.387892 4.867628 4.985904 3.519932 3.436725 16 H 3.417780 4.033065 3.694657 2.951795 2.829831 6 7 8 9 10 6 H 0.000000 7 C 3.665280 0.000000 8 C 3.120474 1.468172 0.000000 9 H 4.237848 1.094335 2.162461 0.000000 10 H 3.463003 2.162461 1.094335 2.369386 0.000000 11 C 4.075110 1.335702 2.491234 2.111908 3.405402 12 H 4.868039 2.127310 3.480848 2.479066 4.289073 13 H 4.033255 2.134003 2.799499 3.097132 3.858861 14 C 3.003837 2.491233 1.335702 3.405402 2.111908 15 H 3.267978 3.480848 2.127310 4.289073 2.479067 16 H 3.261562 2.799499 2.134003 3.858861 3.097132 11 12 13 14 15 11 C 0.000000 12 H 1.079944 0.000000 13 H 1.081071 1.804522 0.000000 14 C 3.012006 4.091354 2.811470 0.000000 15 H 4.091354 5.170275 3.849469 1.079944 0.000000 16 H 2.811470 3.849470 2.236267 1.081071 1.804522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800005 2.4776129 1.7837160 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9901836257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000340 -0.000001 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727822602154E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.001176918 -0.000021351 -0.000218328 2 1 0.000062723 0.000010932 0.000026764 3 1 0.000138859 0.000010021 -0.000062624 4 6 0.001176850 0.000015551 -0.000218324 5 1 0.000138790 -0.000010681 -0.000062616 6 1 0.000062647 -0.000011264 0.000026772 7 6 -0.000612674 0.000003558 0.000105474 8 6 -0.000612737 -0.000000578 0.000105448 9 1 -0.000054719 -0.000000162 0.000011696 10 1 -0.000054700 0.000000421 0.000011675 11 6 -0.000607533 0.000010484 0.000115578 12 1 -0.000055606 0.000001285 0.000013741 13 1 -0.000047518 0.000001553 0.000007605 14 6 -0.000608051 -0.000007451 0.000115745 15 1 -0.000055660 -0.000001009 0.000013751 16 1 -0.000047590 -0.000001310 0.000007643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176918 RMS 0.000305456 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011481151 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05461 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.011022 -0.668497 -0.421825 2 1 0 1.587271 -1.262322 -1.220703 3 1 0 2.423904 -1.267651 0.377616 4 6 0 2.014229 0.659128 -0.421769 5 1 0 2.429998 1.256213 0.377723 6 1 0 1.593353 1.255059 -1.220598 7 6 0 -1.352151 -0.730870 -0.254921 8 6 0 -1.348527 0.737315 -0.254810 9 1 0 -1.894025 -1.180129 -1.092844 10 1 0 -1.888063 1.189370 -1.092737 11 6 0 -0.761574 -1.504124 0.660105 12 1 0 -0.785423 -2.583218 0.624274 13 1 0 -0.211023 -1.117562 1.506375 14 6 0 -0.754271 1.507505 0.660418 15 1 0 -0.772790 2.586709 0.624751 16 1 0 -0.205753 1.118102 1.506706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081850 0.000000 3 H 1.081000 1.804053 0.000000 4 C 1.327629 2.124278 2.125870 0.000000 5 H 2.125870 3.099705 2.523871 1.081000 0.000000 6 H 2.124277 2.517388 3.099704 1.081849 1.804053 7 C 3.367889 3.139327 3.866112 3.645880 4.318956 8 C 3.645651 3.681087 4.318690 3.367806 3.866084 9 H 3.995175 3.484612 4.562283 4.371230 5.176437 10 H 4.370888 4.255010 5.176094 3.994902 4.562058 11 C 3.091300 3.018771 3.206710 3.681738 4.229106 12 H 3.546911 3.283044 3.477259 4.409655 5.014074 13 H 2.976088 3.269827 2.870446 3.438911 3.726077 14 C 3.681451 4.085752 4.228743 3.091191 3.206655 15 H 4.409228 4.877562 5.013583 3.546582 3.476937 16 H 3.438788 4.039815 3.725823 2.976238 2.870690 6 7 8 9 10 6 H 0.000000 7 C 3.681363 0.000000 8 C 3.139341 1.468189 0.000000 9 H 4.255381 1.094338 2.162512 0.000000 10 H 3.484383 2.162512 1.094338 2.369506 0.000000 11 C 4.086051 1.335655 2.491110 2.111930 3.405340 12 H 4.877960 2.127289 3.480777 2.479144 4.289098 13 H 4.039986 2.133980 2.799331 3.097152 3.858729 14 C 3.018822 2.491110 1.335655 3.405340 2.111930 15 H 3.282869 3.480777 2.127289 4.289098 2.479144 16 H 3.270126 2.799331 2.133980 3.858729 3.097153 11 12 13 14 15 11 C 0.000000 12 H 1.079951 0.000000 13 H 1.081070 1.804490 0.000000 14 C 3.011638 4.091001 2.811004 0.000000 15 H 4.091001 5.169942 3.848957 1.079951 0.000000 16 H 2.811004 3.848957 2.235670 1.081069 1.804489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816116 2.4343278 1.7610591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7238908435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726224317212E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.001000576 -0.000029125 -0.000162665 2 1 0.000051251 0.000016564 0.000044336 3 1 0.000120327 0.000015772 -0.000071103 4 6 0.001000571 0.000024192 -0.000162664 5 1 0.000120234 -0.000016340 -0.000071095 6 1 0.000051155 -0.000016842 0.000044346 7 6 -0.000550407 0.000003051 0.000097302 8 6 -0.000550412 -0.000000384 0.000097235 9 1 -0.000052598 0.000000073 0.000013388 10 1 -0.000052567 0.000000178 0.000013353 11 6 -0.000489149 0.000007015 0.000068782 12 1 -0.000044475 0.000000890 0.000008719 13 1 -0.000035154 0.000000768 0.000001171 14 6 -0.000489612 -0.000004558 0.000068950 15 1 -0.000044516 -0.000000667 0.000008724 16 1 -0.000035225 -0.000000587 0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000576 RMS 0.000259479 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020533634 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31585 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031383 -0.668531 -0.424865 2 1 0 1.593908 -1.262329 -1.216416 3 1 0 2.457963 -1.267699 0.367409 4 6 0 2.034586 0.659061 -0.424809 5 1 0 2.464052 1.256096 0.367516 6 1 0 1.599985 1.255030 -1.216310 7 6 0 -1.363580 -0.730849 -0.252826 8 6 0 -1.359956 0.737349 -0.252716 9 1 0 -1.907595 -1.180140 -1.089351 10 1 0 -1.901622 1.189445 -1.089254 11 6 0 -0.771294 -1.503956 0.661161 12 1 0 -0.795891 -2.583062 0.625993 13 1 0 -0.218204 -1.117323 1.505748 14 6 0 -0.764000 1.507385 0.661477 15 1 0 -0.783267 2.586606 0.626470 16 1 0 -0.212955 1.117901 1.506091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081912 0.000000 3 H 1.081051 1.804195 0.000000 4 C 1.327596 2.124283 2.125855 0.000000 5 H 2.125855 3.099751 2.523803 1.081051 0.000000 6 H 2.124283 2.517367 3.099751 1.081912 1.804195 7 C 3.399890 3.155584 3.908592 3.675454 4.357011 8 C 3.675229 3.694961 4.356750 3.399803 3.908558 9 H 4.027261 3.504771 4.603033 4.400576 5.212390 10 H 4.400229 4.271545 5.212044 4.026976 4.602796 11 C 3.119676 3.029497 3.251185 3.705528 4.262813 12 H 3.572564 3.293925 3.519178 4.430254 5.043132 13 H 2.998220 3.273370 2.912095 3.457984 3.758083 14 C 3.705255 4.093596 4.262466 3.119577 3.251135 15 H 4.429838 4.884822 5.042653 3.572242 3.518862 16 H 3.457887 4.042560 3.757857 2.998392 2.912356 6 7 8 9 10 6 H 0.000000 7 C 3.695231 0.000000 8 C 3.155591 1.468202 0.000000 9 H 4.271919 1.094344 2.162552 0.000000 10 H 3.504525 2.162552 1.094344 2.369593 0.000000 11 C 4.093881 1.335616 2.491012 2.111949 3.405290 12 H 4.885208 2.127273 3.480722 2.479210 4.289117 13 H 4.042706 2.133971 2.799215 3.097181 3.858642 14 C 3.029554 2.491011 1.335616 3.405290 2.111949 15 H 3.293755 3.480722 2.127273 4.289117 2.479210 16 H 3.273687 2.799215 2.133972 3.858642 3.097181 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 H 1.081074 1.804462 0.000000 14 C 3.011350 4.090726 2.810655 0.000000 15 H 4.090726 5.169684 3.848573 1.079960 0.000000 16 H 2.810655 3.848574 2.235230 1.081074 1.804462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842598 2.3926467 1.7387932 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4665480913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724854360400E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000851485 -0.000041685 -0.000116117 2 1 0.000045232 0.000025358 0.000067744 3 1 0.000100797 0.000024786 -0.000086913 4 6 0.000851565 0.000037485 -0.000116120 5 1 0.000100666 -0.000025255 -0.000086904 6 1 0.000045098 -0.000025609 0.000067754 7 6 -0.000495012 0.000001590 0.000090218 8 6 -0.000494960 0.000000792 0.000090107 9 1 -0.000050022 0.000000424 0.000015371 10 1 -0.000049986 -0.000000183 0.000015318 11 6 -0.000391470 0.000005697 0.000029762 12 1 -0.000035432 0.000000692 0.000004801 13 1 -0.000025268 0.000000063 -0.000004911 14 6 -0.000391894 -0.000003710 0.000029933 15 1 -0.000035463 -0.000000512 0.000004802 16 1 -0.000025334 0.000000066 -0.000004846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851565 RMS 0.000221539 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036749731 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57706 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051413 -0.668566 -0.427300 2 1 0 1.597132 -1.262309 -1.209494 3 1 0 2.494839 -1.267763 0.355744 4 6 0 2.054614 0.658997 -0.427244 5 1 0 2.500924 1.255983 0.355851 6 1 0 1.603204 1.254990 -1.209389 7 6 0 -1.375488 -0.730824 -0.250608 8 6 0 -1.371862 0.737382 -0.250501 9 1 0 -1.922710 -1.180134 -1.085040 10 1 0 -1.916721 1.189511 -1.084956 11 6 0 -0.780243 -1.503822 0.661501 12 1 0 -0.805529 -2.582941 0.626923 13 1 0 -0.223630 -1.117150 1.503769 14 6 0 -0.772960 1.507297 0.661822 15 1 0 -0.792912 2.586532 0.627400 16 1 0 -0.218407 1.117758 1.504127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082003 0.000000 3 H 1.081121 1.804405 0.000000 4 C 1.327567 2.124294 2.125859 0.000000 5 H 2.125858 3.099829 2.523754 1.081121 0.000000 6 H 2.124293 2.517307 3.099829 1.082002 1.804405 7 C 3.432018 3.168345 3.954162 3.705187 4.397927 8 C 3.704964 3.705854 4.397672 3.431926 3.954121 9 H 4.060539 3.523000 4.647395 4.431050 5.251606 10 H 4.430694 4.286501 5.251255 4.060238 4.647142 11 C 3.146651 3.034940 3.297783 3.728212 4.298372 12 H 3.596990 3.299890 3.563097 4.449927 5.073800 13 H 3.017627 3.270786 2.954779 3.474753 3.791130 14 C 3.727955 4.097545 4.298041 3.146562 3.297740 15 H 4.449521 4.888770 5.073332 3.596675 3.562787 16 H 3.474686 4.040376 3.790937 3.017827 2.955064 6 7 8 9 10 6 H 0.000000 7 C 3.706120 0.000000 8 C 3.168343 1.468211 0.000000 9 H 4.286882 1.094353 2.162581 0.000000 10 H 3.522732 2.162581 1.094353 2.369652 0.000000 11 C 4.097815 1.335584 2.490935 2.111968 3.405251 12 H 4.889146 2.127263 3.480682 2.479270 4.289134 13 H 4.040494 2.133978 2.799141 3.097220 3.858593 14 C 3.035003 2.490935 1.335584 3.405251 2.111968 15 H 3.299722 3.480682 2.127263 4.289134 2.479270 16 H 3.271126 2.799141 2.133978 3.858593 3.097220 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.081087 1.804441 0.000000 14 C 3.011128 4.090516 2.810402 0.000000 15 H 4.090516 5.169489 3.848295 1.079969 0.000000 16 H 2.810402 3.848295 2.234915 1.081086 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881126 2.3528385 1.7170770 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2207881643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723668423292E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000726740 -0.000061183 -0.000077246 2 1 0.000046669 0.000038751 0.000099635 3 1 0.000077879 0.000038527 -0.000112520 4 6 0.000726932 0.000057595 -0.000077250 5 1 0.000077685 -0.000038880 -0.000112511 6 1 0.000046474 -0.000039012 0.000099645 7 6 -0.000446327 -0.000001000 0.000084739 8 6 -0.000446213 0.000003124 0.000084581 9 1 -0.000046992 0.000000934 0.000017901 10 1 -0.000046954 -0.000000703 0.000017823 11 6 -0.000311848 0.000006610 -0.000003325 12 1 -0.000028113 0.000000685 0.000001743 13 1 -0.000017740 -0.000000627 -0.000010952 14 6 -0.000312255 -0.000004997 -0.000003139 15 1 -0.000028136 -0.000000539 0.000001738 16 1 -0.000017802 0.000000714 -0.000010863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726932 RMS 0.000191389 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064550248 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83823 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070901 -0.668602 -0.429055 2 1 0 1.596281 -1.262257 -1.199323 3 1 0 2.534750 -1.267845 0.342166 4 6 0 2.074100 0.658937 -0.428999 5 1 0 2.540830 1.255872 0.342274 6 1 0 1.602348 1.254938 -1.199218 7 6 0 -1.387775 -0.730798 -0.248292 8 6 0 -1.384144 0.737416 -0.248190 9 1 0 -1.939304 -1.180114 -1.079896 10 1 0 -1.933290 1.189569 -1.079831 11 6 0 -0.788301 -1.503716 0.661073 12 1 0 -0.814238 -2.582846 0.627042 13 1 0 -0.227129 -1.117027 1.500329 14 6 0 -0.781030 1.507232 0.661399 15 1 0 -0.801626 2.586482 0.627517 16 1 0 -0.221939 1.117656 1.500708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082130 0.000000 3 H 1.081216 1.804701 0.000000 4 C 1.327543 2.124312 2.125884 0.000000 5 H 2.125884 3.099947 2.523725 1.081216 0.000000 6 H 2.124311 2.517203 3.099947 1.082130 1.804701 7 C 3.463955 3.176711 4.002906 3.734782 4.441797 8 C 3.734559 3.712987 4.441544 3.463856 4.002857 9 H 4.094751 3.538555 4.695435 4.462420 5.294166 10 H 4.462047 4.299256 5.293802 4.094427 4.695160 11 C 3.171881 3.034074 3.346641 3.749489 4.335905 12 H 3.619903 3.300025 3.609169 4.468431 5.106205 13 H 3.033900 3.260987 2.998677 3.488841 3.825355 14 C 3.749247 4.096824 4.335592 3.171804 3.346606 15 H 4.468034 4.888772 5.105748 3.619593 3.608863 16 H 3.488813 4.032379 3.825201 3.034137 2.998994 6 7 8 9 10 6 H 0.000000 7 C 3.713252 0.000000 8 C 3.176699 1.468218 0.000000 9 H 4.299652 1.094364 2.162604 0.000000 10 H 3.538257 2.162604 1.094364 2.369690 0.000000 11 C 4.097079 1.335559 2.490875 2.111990 3.405222 12 H 4.889141 2.127260 3.480655 2.479328 4.289150 13 H 4.032463 2.133998 2.799100 3.097271 3.858575 14 C 3.034145 2.490875 1.335558 3.405222 2.111989 15 H 3.299858 3.480655 2.127260 4.289150 2.479328 16 H 3.261360 2.799100 2.133998 3.858576 3.097270 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 H 1.081107 1.804426 0.000000 14 C 3.010957 4.090357 2.810221 0.000000 15 H 4.090357 5.169343 3.848094 1.079978 0.000000 16 H 2.810221 3.848094 2.234689 1.081107 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933356 2.3152356 1.6961099 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9898088339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722625839736E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000623823 -0.000089685 -0.000044903 2 1 0.000058094 0.000058125 0.000142200 3 1 0.000048705 0.000058399 -0.000149975 4 6 0.000624168 0.000086604 -0.000044907 5 1 0.000048419 -0.000058605 -0.000149966 6 1 0.000057808 -0.000058446 0.000142211 7 6 -0.000404092 -0.000004743 0.000081209 8 6 -0.000403907 0.000006629 0.000080989 9 1 -0.000043533 0.000001629 0.000021117 10 1 -0.000043498 -0.000001405 0.000020999 11 6 -0.000248094 0.000009538 -0.000031868 12 1 -0.000022243 0.000000835 -0.000000660 13 1 -0.000012418 -0.000001362 -0.000017123 14 6 -0.000248503 -0.000008213 -0.000031657 15 1 -0.000022260 -0.000000715 -0.000000672 16 1 -0.000012469 0.000001416 -0.000016995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624168 RMS 0.000169590 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106288750 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09936 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.089610 -0.668638 -0.430081 2 1 0 1.590931 -1.262170 -1.185334 3 1 0 2.577624 -1.267944 0.326206 4 6 0 2.092807 0.658881 -0.430025 5 1 0 2.583700 1.255765 0.326314 6 1 0 1.596994 1.254871 -1.185228 7 6 0 -1.400287 -0.730771 -0.245914 8 6 0 -1.396649 0.737449 -0.245818 9 1 0 -1.957184 -1.180083 -1.073952 10 1 0 -1.951136 1.189622 -1.073916 11 6 0 -0.795370 -1.503632 0.659860 12 1 0 -0.821936 -2.582773 0.626354 13 1 0 -0.228631 -1.116941 1.495403 14 6 0 -0.788111 1.507184 0.660192 15 1 0 -0.809326 2.586448 0.626825 16 1 0 -0.223483 1.117581 1.495810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082297 0.000000 3 H 1.081340 1.805089 0.000000 4 C 1.327522 2.124337 2.125932 0.000000 5 H 2.125932 3.100107 2.523717 1.081340 0.000000 6 H 2.124336 2.517049 3.100107 1.082297 1.805089 7 C 3.495305 3.179981 4.054584 3.763872 4.488421 8 C 3.763646 3.715750 4.488168 3.495197 4.054524 9 H 4.129490 3.550812 4.746857 4.494314 5.339825 10 H 4.493916 4.309285 5.339442 4.129134 4.746551 11 C 3.195042 3.026132 3.397640 3.769068 4.375344 12 H 3.641025 3.293650 3.657303 4.485530 5.140307 13 H 3.046754 3.243185 3.043829 3.499984 3.860792 14 C 3.768843 4.090859 4.375049 3.194977 3.397616 15 H 4.485138 4.884364 5.139858 3.640717 3.656999 16 H 3.500005 4.017941 3.860687 3.047039 3.044190 6 7 8 9 10 6 H 0.000000 7 C 3.716016 0.000000 8 C 3.179955 1.468224 0.000000 9 H 4.309706 1.094378 2.162622 0.000000 10 H 3.550475 2.162622 1.094378 2.369713 0.000000 11 C 4.091099 1.335539 2.490829 2.112014 3.405201 12 H 4.884727 2.127264 3.480639 2.479389 4.289170 13 H 4.017982 2.134031 2.799085 3.097333 3.858582 14 C 3.026212 2.490829 1.335539 3.405200 2.112014 15 H 3.293479 3.480639 2.127264 4.289169 2.479389 16 H 3.243601 2.799085 2.134031 3.858583 3.097332 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 H 1.081135 1.804417 0.000000 14 C 3.010824 4.090236 2.810094 0.000000 15 H 4.090237 5.169236 3.847951 1.079988 0.000000 16 H 2.810093 3.847950 2.234529 1.081135 1.804416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000470 2.2801762 1.6761064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7769046796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000422 -0.000001 -0.000044 Rot= 1.000000 -0.000001 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721689556448E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000540447 -0.000127857 -0.000018245 2 1 0.000081644 0.000083923 0.000195328 3 1 0.000010828 0.000084853 -0.000199069 4 6 0.000540981 0.000125186 -0.000018244 5 1 0.000010420 -0.000084869 -0.000199061 6 1 0.000081238 -0.000084363 0.000195340 7 6 -0.000368007 -0.000009421 0.000079591 8 6 -0.000367740 0.000011085 0.000079291 9 1 -0.000039764 0.000002477 0.000024905 10 1 -0.000039733 -0.000002257 0.000024730 11 6 -0.000198271 0.000013986 -0.000056611 12 1 -0.000017615 0.000001097 -0.000002550 13 1 -0.000009033 -0.000002151 -0.000023329 14 6 -0.000198698 -0.000012870 -0.000056361 15 1 -0.000017623 -0.000000995 -0.000002573 16 1 -0.000009074 0.000002175 -0.000023143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540981 RMS 0.000157478 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 17 Maximum DWI gradient std dev = 0.169863219 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36048 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.107336 -0.668673 -0.430384 2 1 0 1.581122 -1.262046 -1.167141 3 1 0 2.623002 -1.268059 0.307472 4 6 0 2.110530 0.658828 -0.430327 5 1 0 2.629073 1.255663 0.307581 6 1 0 1.587180 1.254789 -1.167035 7 6 0 -1.412841 -0.730743 -0.243509 8 6 0 -1.409191 0.737481 -0.243423 9 1 0 -1.976034 -1.180044 -1.067304 10 1 0 -1.969935 1.189672 -1.067307 11 6 0 -0.801417 -1.503566 0.657897 12 1 0 -0.828598 -2.582718 0.624906 13 1 0 -0.228231 -1.116885 1.489081 14 6 0 -0.794173 1.507149 0.658237 15 1 0 -0.815986 2.586427 0.625370 16 1 0 -0.223138 1.117528 1.489527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082499 0.000000 3 H 1.081484 1.805557 0.000000 4 C 1.327504 2.124364 2.125998 0.000000 5 H 2.125998 3.100301 2.523730 1.081484 0.000000 6 H 2.124364 2.516842 3.100300 1.082499 1.805557 7 C 3.525679 3.177922 4.108566 3.792090 4.537243 8 C 3.791857 3.713938 4.536988 3.525557 4.108491 9 H 4.164262 3.559502 4.800926 4.526278 5.387949 10 H 4.525842 4.316352 5.387534 4.163860 4.800577 11 C 3.215935 3.010912 3.450348 3.786768 4.416370 12 H 3.660180 3.280604 3.707106 4.501068 5.175844 13 H 3.056159 3.217195 3.090078 3.508146 3.897321 14 C 3.786561 4.079519 4.416096 3.215886 3.450336 15 H 4.500678 4.875445 5.175400 3.659868 3.706799 16 H 3.508230 3.996951 3.897280 3.056510 3.090500 6 7 8 9 10 6 H 0.000000 7 C 3.714210 0.000000 8 C 3.177877 1.468229 0.000000 9 H 4.316810 1.094393 2.162636 0.000000 10 H 3.559107 2.162636 1.094393 2.369724 0.000000 11 C 4.079741 1.335525 2.490795 2.112040 3.405187 12 H 4.875807 2.127274 3.480633 2.479451 4.289191 13 H 3.996937 2.134074 2.799091 3.097404 3.858608 14 C 3.011004 2.490795 1.335525 3.405186 2.112039 15 H 3.280424 3.480633 2.127274 4.289191 2.479451 16 H 3.217672 2.799091 2.134074 3.858609 3.097403 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 H 1.081171 1.804413 0.000000 14 C 3.010723 4.090148 2.810008 0.000000 15 H 4.090148 5.169160 3.847853 1.079999 0.000000 16 H 2.810008 3.847853 2.234419 1.081170 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082695 2.2478891 1.6572390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5845537632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 -0.000277 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720827110509E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000474376 -0.000173350 0.000003272 2 1 0.000117424 0.000114562 0.000254649 3 1 -0.000036187 0.000116297 -0.000255384 4 6 0.000475132 0.000171004 0.000003279 5 1 -0.000036743 -0.000116076 -0.000255374 6 1 0.000116874 -0.000115183 0.000254665 7 6 -0.000337719 -0.000014442 0.000079382 8 6 -0.000337352 0.000015888 0.000078968 9 1 -0.000035911 0.000003377 0.000028831 10 1 -0.000035900 -0.000003151 0.000028570 11 6 -0.000160522 0.000019118 -0.000077545 12 1 -0.000014036 0.000001403 -0.000004034 13 1 -0.000007201 -0.000002930 -0.000029122 14 6 -0.000160981 -0.000018131 -0.000077236 15 1 -0.000014041 -0.000001313 -0.000004068 16 1 -0.000007213 0.000002925 -0.000028853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475132 RMS 0.000155819 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000392 at pt 19 Maximum DWI gradient std dev = 0.248623297 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62160 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123988 -0.668706 -0.430034 2 1 0 1.567474 -1.261886 -1.144674 3 1 0 2.670075 -1.268188 0.285744 4 6 0 2.127180 0.658779 -0.429977 5 1 0 2.676142 1.255566 0.285854 6 1 0 1.573526 1.254690 -1.144565 7 6 0 -1.425263 -0.730716 -0.241108 8 6 0 -1.421597 0.737513 -0.241035 9 1 0 -1.995462 -1.180000 -1.060099 10 1 0 -1.989294 1.189719 -1.060156 11 6 0 -0.806511 -1.503515 0.655288 12 1 0 -0.834296 -2.582679 0.622804 13 1 0 -0.226213 -1.116855 1.481584 14 6 0 -0.799284 1.507125 0.655637 15 1 0 -0.821676 2.586418 0.623257 16 1 0 -0.221192 1.117492 1.482081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082719 0.000000 3 H 1.081632 1.806063 0.000000 4 C 1.327488 2.124386 2.126074 0.000000 5 H 2.126074 3.100503 2.523761 1.081632 0.000000 6 H 2.124386 2.516583 3.100503 1.082719 1.806063 7 C 3.554816 3.170969 4.163921 3.819190 4.587431 8 C 3.818946 3.707925 4.587169 3.554676 4.163827 9 H 4.198604 3.564880 4.856574 4.557887 5.437596 10 H 4.557399 4.320661 5.437139 4.198141 4.856169 11 C 3.234603 2.988988 3.504082 3.802612 4.458462 12 H 3.677391 3.261437 3.757940 4.515056 5.212373 13 H 3.062445 3.183642 3.137104 3.513602 3.934694 14 C 3.802426 4.063261 4.458210 3.234570 3.504085 15 H 4.514664 4.862413 5.211931 3.677071 3.757624 16 H 3.513766 3.969963 3.934732 3.062880 3.137605 6 7 8 9 10 6 H 0.000000 7 C 3.708208 0.000000 8 C 3.170899 1.468234 0.000000 9 H 4.321172 1.094409 2.162647 0.000000 10 H 3.564412 2.162647 1.094408 2.369727 0.000000 11 C 4.063464 1.335514 2.490770 2.112065 3.405178 12 H 4.862777 2.127288 3.480635 2.479512 4.289215 13 H 3.969880 2.134125 2.799114 3.097480 3.858650 14 C 2.989094 2.490770 1.335514 3.405177 2.112064 15 H 3.261240 3.480635 2.127288 4.289214 2.479511 16 H 3.184196 2.799114 2.134124 3.858651 3.097478 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 H 1.081211 1.804413 0.000000 14 C 3.010649 4.090086 2.809959 0.000000 15 H 4.090086 5.169112 3.847795 1.080010 0.000000 16 H 2.809958 3.847795 2.234353 1.081210 1.804412 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0179009 2.2183644 1.6395675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4133483590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720012467536E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000423371 -0.000220542 0.000019917 2 1 0.000162317 0.000146253 0.000311651 3 1 -0.000089627 0.000148923 -0.000310417 4 6 0.000424344 0.000218449 0.000019935 5 1 -0.000090334 -0.000148432 -0.000310402 6 1 0.000161618 -0.000147101 0.000311675 7 6 -0.000312694 -0.000018992 0.000079715 8 6 -0.000312228 0.000020235 0.000079171 9 1 -0.000032301 0.000004176 0.000032245 10 1 -0.000032313 -0.000003938 0.000031885 11 6 -0.000133056 0.000023875 -0.000094048 12 1 -0.000011377 0.000001675 -0.000005154 13 1 -0.000006405 -0.000003583 -0.000033835 14 6 -0.000133554 -0.000022957 -0.000093669 15 1 -0.000011378 -0.000001592 -0.000005202 16 1 -0.000006385 0.000003552 -0.000033468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424344 RMS 0.000162604 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 19 Maximum DWI gradient std dev = 0.333506301 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88277 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139643 -0.668737 -0.429166 2 1 0 1.551122 -1.261697 -1.118217 3 1 0 2.717862 -1.268326 0.261029 4 6 0 2.142832 0.658732 -0.429107 5 1 0 2.723924 1.255475 0.261142 6 1 0 1.557167 1.254574 -1.118105 7 6 0 -1.437446 -0.730689 -0.238728 8 6 0 -1.433760 0.737545 -0.238673 9 1 0 -2.015102 -1.179952 -1.052510 10 1 0 -2.008846 1.189763 -1.052636 11 6 0 -0.810830 -1.503478 0.652182 12 1 0 -0.839200 -2.582655 0.620192 13 1 0 -0.223016 -1.116850 1.473218 14 6 0 -0.803622 1.507111 0.652543 15 1 0 -0.826568 2.586419 0.620631 16 1 0 -0.218081 1.117476 1.473780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082936 0.000000 3 H 1.081764 1.806556 0.000000 4 C 1.327473 2.124392 2.126147 0.000000 5 H 2.126147 3.100685 2.523807 1.081764 0.000000 6 H 2.124392 2.516279 3.100685 1.082935 1.806556 7 C 3.582691 3.160223 4.219644 3.845144 4.638072 8 C 3.844883 3.698660 4.637799 3.582525 4.219526 9 H 4.232234 3.567766 4.912651 4.588879 5.487745 10 H 4.588323 4.322885 5.487230 4.231692 4.912173 11 C 3.251369 2.961687 3.558084 3.816866 4.501024 12 H 3.692931 3.237380 3.809087 4.527708 5.249381 13 H 3.066272 3.143895 3.184510 3.516926 3.972594 14 C 3.816703 4.043106 4.500798 3.251355 3.558103 15 H 4.527309 4.846132 5.248938 3.692596 3.808758 16 H 3.517190 3.938146 3.972729 3.066812 3.185110 6 7 8 9 10 6 H 0.000000 7 C 3.698957 0.000000 8 C 3.160121 1.468240 0.000000 9 H 4.323462 1.094424 2.162657 0.000000 10 H 3.567203 2.162657 1.094423 2.369723 0.000000 11 C 4.043289 1.335504 2.490753 2.112088 3.405172 12 H 4.846502 2.127303 3.480643 2.479567 4.289238 13 H 3.937976 2.134179 2.799152 3.097557 3.858704 14 C 2.961806 2.490753 1.335504 3.405172 2.112087 15 H 3.237160 3.480643 2.127303 4.289238 2.479567 16 H 3.144546 2.799152 2.134178 3.858704 3.097555 11 12 13 14 15 11 C 0.000000 12 H 1.080023 0.000000 13 H 1.081253 1.804417 0.000000 14 C 3.010598 4.090049 2.809943 0.000000 15 H 4.090049 5.169089 3.847776 1.080023 0.000000 16 H 2.809942 3.847774 2.234331 1.081251 1.804415 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287221 2.1912877 1.6229961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2613609855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 -0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719227996036E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000385208 -0.000262374 0.000031725 2 1 0.000210457 0.000174219 0.000356670 3 1 -0.000144110 0.000177951 -0.000354542 4 6 0.000386360 0.000260471 0.000031761 5 1 -0.000144947 -0.000177180 -0.000354516 6 1 0.000209633 -0.000175318 0.000356711 7 6 -0.000292108 -0.000022392 0.000079780 8 6 -0.000291537 0.000023442 0.000079080 9 1 -0.000029149 0.000004749 0.000034585 10 1 -0.000029186 -0.000004492 0.000034109 11 6 -0.000114317 0.000027400 -0.000105303 12 1 -0.000009517 0.000001857 -0.000005924 13 1 -0.000006236 -0.000004019 -0.000036893 14 6 -0.000114855 -0.000026500 -0.000104840 15 1 -0.000009514 -0.000001775 -0.000005990 16 1 -0.000006182 0.000003960 -0.000036413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386360 RMS 0.000173043 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420488002 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139253 -0.668737 -0.429102 2 1 0 1.549770 -1.261673 -1.116153 3 1 0 2.718435 -1.268318 0.259079 4 6 0 2.142442 0.658734 -0.429044 5 1 0 2.724496 1.255464 0.259192 6 1 0 1.555815 1.254556 -1.116041 7 6 0 -1.437079 -0.730691 -0.238854 8 6 0 -1.433394 0.737545 -0.238798 9 1 0 -2.014426 -1.179956 -1.052803 10 1 0 -2.008174 1.189764 -1.052928 11 6 0 -0.810780 -1.503476 0.652234 12 1 0 -0.839122 -2.582653 0.620233 13 1 0 -0.223300 -1.116847 1.473460 14 6 0 -0.803572 1.507109 0.652595 15 1 0 -0.826490 2.586417 0.620672 16 1 0 -0.218363 1.117474 1.474021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082174 0.000000 3 H 1.080992 1.804739 0.000000 4 C 1.327475 2.123992 2.125749 0.000000 5 H 2.125749 3.099603 2.523789 1.080992 0.000000 6 H 2.123992 2.516237 3.099602 1.082174 1.804739 7 C 3.581925 3.157985 4.219630 3.844430 4.638057 8 C 3.844170 3.696741 4.637785 3.581760 4.219512 9 H 4.231241 3.565696 4.912109 4.587964 5.487257 10 H 4.587410 4.321170 5.486744 4.230702 4.911634 11 C 3.250965 2.959369 3.558824 3.816521 4.501602 12 H 3.692546 3.235248 3.809740 4.527394 5.249845 13 H 3.066301 3.141791 3.186137 3.516951 3.973891 14 C 3.816358 4.041391 4.501375 3.250950 3.558842 15 H 4.526995 4.844685 5.249402 3.692211 3.809411 16 H 3.517212 3.936450 3.974024 3.066838 3.186733 6 7 8 9 10 6 H 0.000000 7 C 3.697037 0.000000 8 C 3.157883 1.468241 0.000000 9 H 4.321744 1.094387 2.162641 0.000000 10 H 3.565137 2.162641 1.094387 2.369728 0.000000 11 C 4.041574 1.335472 2.490735 2.112009 3.405125 12 H 4.845054 2.127286 3.480634 2.479506 4.289206 13 H 3.936282 2.134102 2.799093 3.097438 3.858609 14 C 2.959487 2.490735 1.335472 3.405124 2.112009 15 H 3.235028 3.480634 2.127286 4.289205 2.479507 16 H 3.142439 2.799093 2.134102 3.858610 3.097438 11 12 13 14 15 11 C 0.000000 12 H 1.080024 0.000000 13 H 1.081215 1.804390 0.000000 14 C 3.010594 4.090045 2.809925 0.000000 15 H 4.090046 5.169086 3.847759 1.080024 0.000000 16 H 2.809924 3.847758 2.234327 1.081215 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289281 2.1920652 1.6233920 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2726767697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719213130866E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389013 -0.000001282 0.000027726 2 1 -0.000037600 0.000000856 0.000063653 3 1 0.000103242 0.000000113 -0.000059072 4 6 0.000388932 -0.000000639 0.000027786 5 1 0.000103227 -0.000000607 -0.000059062 6 1 -0.000037618 -0.000000687 0.000063663 7 6 -0.000306742 0.000000606 0.000059778 8 6 -0.000306137 0.000000861 0.000059269 9 1 -0.000041843 0.000000118 0.000016459 10 1 -0.000041633 0.000000078 0.000016289 11 6 -0.000103602 0.000000811 -0.000083906 12 1 -0.000009910 0.000000039 -0.000006017 13 1 0.000007435 -0.000000034 -0.000018541 14 6 -0.000104116 -0.000000254 -0.000083587 15 1 -0.000009877 0.000000013 -0.000006055 16 1 0.000007229 0.000000008 -0.000018383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389013 RMS 0.000109824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000123 Magnitude of corrector gradient = 0.0007623871 Magnitude of analytic gradient = 0.0007608859 Magnitude of difference = 0.0000048571 Angle between gradients (degrees)= 0.3475 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693368743 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14398 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154559 -0.668767 -0.427939 2 1 0 1.533571 -1.261490 -1.088376 3 1 0 2.765381 -1.268469 0.233598 4 6 0 2.157744 0.658688 -0.427877 5 1 0 2.771436 1.255391 0.233717 6 1 0 1.539608 1.254447 -1.088257 7 6 0 -1.449376 -0.730664 -0.236383 8 6 0 -1.445662 0.737577 -0.236351 9 1 0 -2.034673 -1.179902 -1.044721 10 1 0 -2.028305 1.189805 -1.044937 11 6 0 -0.814648 -1.503453 0.648752 12 1 0 -0.843577 -2.582643 0.617234 13 1 0 -0.219180 -1.116868 1.464331 14 6 0 -0.807462 1.507107 0.649127 15 1 0 -0.830926 2.586431 0.617652 16 1 0 -0.214354 1.117481 1.464976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083108 0.000000 3 H 1.081840 1.806936 0.000000 4 C 1.327459 2.124367 2.126196 0.000000 5 H 2.126195 3.100794 2.523867 1.081840 0.000000 6 H 2.124367 2.515943 3.100794 1.083108 1.806936 7 C 3.609553 3.147322 4.274844 3.870179 4.688354 8 C 3.869896 3.687553 4.688065 3.609355 4.274694 9 H 4.265131 3.569443 4.968144 4.619228 5.537484 10 H 4.618585 4.324083 5.536894 4.264488 4.967572 11 C 3.266826 2.930920 3.611672 3.830026 4.543509 12 H 3.707307 3.210200 3.859897 4.539429 5.286388 13 H 3.068570 3.099898 3.231918 3.518924 4.010711 14 C 3.829891 4.020507 4.543313 3.266833 3.611708 15 H 4.539018 4.827822 5.285941 3.706949 3.859544 16 H 3.519312 3.903120 4.010969 3.069240 3.232639 6 7 8 9 10 6 H 0.000000 7 C 3.687869 0.000000 8 C 3.147179 1.468246 0.000000 9 H 4.324746 1.094439 2.162666 0.000000 10 H 3.568761 2.162665 1.094438 2.369716 0.000000 11 C 4.020663 1.335495 2.490744 2.112107 3.405171 12 H 4.828201 2.127318 3.480657 2.479614 4.289261 13 H 3.902842 2.134237 2.799205 3.097633 3.858770 14 C 2.931054 2.490743 1.335494 3.405170 2.112106 15 H 3.209943 3.480657 2.127318 4.289261 2.479613 16 H 3.100668 2.799204 2.134235 3.858771 3.097630 11 12 13 14 15 11 C 0.000000 12 H 1.080037 0.000000 13 H 1.081296 1.804422 0.000000 14 C 3.010569 4.090034 2.809961 0.000000 15 H 4.090034 5.169089 3.847794 1.080037 0.000000 16 H 2.809959 3.847792 2.234355 1.081294 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404237 2.1660538 1.6072715 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1242096834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718464862780E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000357688 -0.000286351 0.000038525 2 1 0.000247787 0.000189935 0.000374855 3 1 -0.000186206 0.000194747 -0.000372816 4 6 0.000358906 0.000284588 0.000038588 5 1 -0.000187108 -0.000193745 -0.000372767 6 1 0.000246905 -0.000191244 0.000374927 7 6 -0.000274555 -0.000024645 0.000079290 8 6 -0.000273866 0.000025498 0.000078400 9 1 -0.000026324 0.000005094 0.000035759 10 1 -0.000026393 -0.000004808 0.000035143 11 6 -0.000103211 0.000029646 -0.000110922 12 1 -0.000008355 0.000001960 -0.000006334 13 1 -0.000006615 -0.000004244 -0.000038241 14 6 -0.000103788 -0.000028710 -0.000110361 15 1 -0.000008347 -0.000001874 -0.000006421 16 1 -0.000006517 0.000004154 -0.000037625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374927 RMS 0.000179163 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462450448 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154104 -0.668766 -0.427867 2 1 0 1.532178 -1.261463 -1.086078 3 1 0 2.765874 -1.268459 0.231422 4 6 0 2.157290 0.658690 -0.427805 5 1 0 2.771928 1.255378 0.231541 6 1 0 1.538214 1.254427 -1.085959 7 6 0 -1.448934 -0.730666 -0.236543 8 6 0 -1.445222 0.737577 -0.236509 9 1 0 -2.033849 -1.179907 -1.045101 10 1 0 -2.027486 1.189806 -1.045315 11 6 0 -0.814604 -1.503451 0.648828 12 1 0 -0.843501 -2.582642 0.617295 13 1 0 -0.219547 -1.116865 1.464654 14 6 0 -0.807417 1.507104 0.649202 15 1 0 -0.830851 2.586429 0.617714 16 1 0 -0.214716 1.117480 1.465296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082277 0.000000 3 H 1.080997 1.804954 0.000000 4 C 1.327460 2.123930 2.125760 0.000000 5 H 2.125760 3.099612 2.523844 1.080997 0.000000 6 H 2.123930 2.515897 3.099611 1.082277 1.804954 7 C 3.608646 3.144914 4.274671 3.869334 4.688193 8 C 3.869052 3.685490 4.687906 3.608449 4.274523 9 H 4.263941 3.567194 4.967362 4.618131 5.536779 10 H 4.617492 4.322220 5.536192 4.263303 4.966794 11 C 3.266374 2.928454 3.612377 3.829641 4.544060 12 H 3.706875 3.207935 3.860513 4.539076 5.286827 13 H 3.068656 3.097690 3.233663 3.518998 4.012110 14 C 3.829504 4.018690 4.543864 3.266380 3.612412 15 H 4.538667 4.826292 5.286380 3.706518 3.860162 16 H 3.519383 3.901349 4.012364 3.069321 3.234380 6 7 8 9 10 6 H 0.000000 7 C 3.685805 0.000000 8 C 3.144771 1.468248 0.000000 9 H 4.322879 1.094399 2.162648 0.000000 10 H 3.566517 2.162648 1.094399 2.369722 0.000000 11 C 4.018847 1.335460 2.490724 2.112022 3.405119 12 H 4.826670 2.127299 3.480647 2.479547 4.289225 13 H 3.901074 2.134154 2.799141 3.097505 3.858668 14 C 2.928587 2.490724 1.335460 3.405118 2.112022 15 H 3.207679 3.480647 2.127299 4.289224 2.479547 16 H 3.098455 2.799141 2.134154 3.858669 3.097505 11 12 13 14 15 11 C 0.000000 12 H 1.080038 0.000000 13 H 1.081255 1.804394 0.000000 14 C 3.010564 4.090030 2.809941 0.000000 15 H 4.090031 5.169086 3.847777 1.080038 0.000000 16 H 2.809940 3.847776 2.234350 1.081255 1.804392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0406056 2.1669356 1.6077313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1368055764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718447355437E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361872 -0.000001412 0.000033252 2 1 -0.000037643 0.000001012 0.000068705 3 1 0.000098765 0.000000266 -0.000063339 4 6 0.000361764 -0.000000376 0.000033362 5 1 0.000098745 -0.000000738 -0.000063321 6 1 -0.000037667 -0.000000842 0.000068724 7 6 -0.000291058 0.000000524 0.000057390 8 6 -0.000290304 0.000000864 0.000056752 9 1 -0.000040164 0.000000123 0.000016258 10 1 -0.000039909 0.000000064 0.000016047 11 6 -0.000091076 0.000000543 -0.000087080 12 1 -0.000008753 0.000000014 -0.000006374 13 1 0.000008015 -0.000000088 -0.000018718 14 6 -0.000091651 -0.000000046 -0.000086710 15 1 -0.000008706 0.000000032 -0.000006423 16 1 0.000007770 0.000000060 -0.000018526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361872 RMS 0.000103676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000175 Magnitude of corrector gradient = 0.0007205005 Magnitude of analytic gradient = 0.0007182873 Magnitude of difference = 0.0000063969 Angle between gradients (degrees)= 0.4780 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.766123161 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40522 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169047 -0.668795 -0.426541 2 1 0 1.516082 -1.261273 -1.055887 3 1 0 2.812007 -1.268612 0.203798 4 6 0 2.172227 0.658646 -0.426473 5 1 0 2.818052 1.255310 0.203929 6 1 0 1.522106 1.254310 -1.055756 7 6 0 -1.461090 -0.730640 -0.234059 8 6 0 -1.457341 0.737609 -0.234056 9 1 0 -2.053994 -1.179853 -1.036866 10 1 0 -2.047486 1.189846 -1.037197 11 6 0 -0.818241 -1.503438 0.645174 12 1 0 -0.847694 -2.582642 0.614096 13 1 0 -0.215203 -1.116909 1.455253 14 6 0 -0.811080 1.507111 0.645565 15 1 0 -0.835016 2.586452 0.614487 16 1 0 -0.210510 1.117508 1.456002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083268 0.000000 3 H 1.081899 1.807287 0.000000 4 C 1.327445 2.124330 2.126237 0.000000 5 H 2.126236 3.100880 2.523930 1.081899 0.000000 6 H 2.124330 2.515590 3.100880 1.083268 1.807286 7 C 3.635762 3.133771 4.329029 3.894628 4.737814 8 C 3.894318 3.675891 4.737507 3.635522 4.328837 9 H 4.297412 3.571055 5.022459 4.649043 5.586271 10 H 4.648289 4.325199 5.585585 4.296642 5.021767 11 C 3.281629 2.898502 3.664513 3.842646 4.585631 12 H 3.721083 3.181555 3.910042 4.550675 5.323139 13 H 3.070277 3.053525 3.279200 3.520413 4.048935 14 C 3.842543 3.996820 4.585473 3.281658 3.664566 15 H 4.550249 4.808617 5.322684 3.720691 3.909655 16 H 3.520957 3.866433 4.049345 3.071107 3.280071 6 7 8 9 10 6 H 0.000000 7 C 3.676230 0.000000 8 C 3.133572 1.468254 0.000000 9 H 4.325968 1.094453 2.162675 0.000000 10 H 3.570222 2.162674 1.094452 2.369708 0.000000 11 C 3.996944 1.335485 2.490740 2.112120 3.405171 12 H 4.809008 2.127330 3.480675 2.479648 4.289281 13 H 3.866017 2.134295 2.799270 3.097705 3.858846 14 C 2.898648 2.490740 1.335485 3.405171 2.112118 15 H 3.181248 3.480675 2.127330 4.289281 2.479647 16 H 3.054439 2.799269 2.134293 3.858846 3.097701 11 12 13 14 15 11 C 0.000000 12 H 1.080053 0.000000 13 H 1.081336 1.804429 0.000000 14 C 3.010558 4.090038 2.810009 0.000000 15 H 4.090040 5.169110 3.847849 1.080053 0.000000 16 H 2.810007 3.847846 2.234423 1.081334 1.804425 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526728 2.1419956 1.5920981 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9963566352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717725294678E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000338784 -0.000304085 0.000040274 2 1 0.000284427 0.000201368 0.000380788 3 1 -0.000226380 0.000207446 -0.000379833 4 6 0.000340002 0.000302420 0.000040378 5 1 -0.000227314 -0.000206202 -0.000379745 6 1 0.000283522 -0.000202908 0.000380911 7 6 -0.000259227 -0.000025119 0.000077429 8 6 -0.000258409 0.000025781 0.000076323 9 1 -0.000024027 0.000005102 0.000035281 10 1 -0.000024123 -0.000004783 0.000034513 11 6 -0.000098419 0.000029901 -0.000110053 12 1 -0.000007804 0.000001926 -0.000006359 13 1 -0.000007172 -0.000004177 -0.000037403 14 6 -0.000099034 -0.000028893 -0.000109389 15 1 -0.000007789 -0.000001834 -0.000006471 16 1 -0.000007037 0.000004056 -0.000036645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380911 RMS 0.000184093 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.512002915 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168539 -0.668795 -0.426465 2 1 0 1.514668 -1.261248 -1.053372 3 1 0 2.812421 -1.268600 0.201400 4 6 0 2.171719 0.658648 -0.426397 5 1 0 2.818466 1.255297 0.201531 6 1 0 1.520692 1.254290 -1.053241 7 6 0 -1.460587 -0.730642 -0.234246 8 6 0 -1.456840 0.737609 -0.234242 9 1 0 -2.053051 -1.179858 -1.037322 10 1 0 -2.046550 1.189846 -1.037649 11 6 0 -0.818200 -1.503436 0.645273 12 1 0 -0.847618 -2.582641 0.614175 13 1 0 -0.215635 -1.116907 1.455651 14 6 0 -0.811038 1.507109 0.645664 15 1 0 -0.834942 2.586451 0.614567 16 1 0 -0.210935 1.117508 1.456396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082387 0.000000 3 H 1.081002 1.805180 0.000000 4 C 1.327446 2.123867 2.125773 0.000000 5 H 2.125773 3.099624 2.523904 1.081002 0.000000 6 H 2.123867 2.515545 3.099623 1.082386 1.805179 7 C 3.634740 3.131238 4.328717 3.893674 4.737526 8 C 3.893365 3.673726 4.737220 3.634501 4.328527 9 H 4.296063 3.568683 5.021467 4.647797 5.585375 10 H 4.647049 4.323237 5.584693 4.295299 5.020780 11 C 3.281137 2.895915 3.665185 3.842226 4.586159 12 H 3.720611 3.179181 3.910624 4.550290 5.323553 13 H 3.070415 3.051225 3.281048 3.520533 4.050424 14 C 3.842122 3.994926 4.586000 3.281165 3.665238 15 H 4.549865 4.807023 5.323099 3.720221 3.910238 16 H 3.521071 3.864598 4.050829 3.071238 3.281912 6 7 8 9 10 6 H 0.000000 7 C 3.674063 0.000000 8 C 3.131041 1.468256 0.000000 9 H 4.323999 1.094413 2.162657 0.000000 10 H 3.567858 2.162657 1.094413 2.369713 0.000000 11 C 3.995049 1.335449 2.490721 2.112034 3.405120 12 H 4.807412 2.127310 3.480664 2.479579 4.289245 13 H 3.864187 2.134211 2.799207 3.097576 3.858744 14 C 2.896060 2.490720 1.335449 3.405118 2.112034 15 H 3.178875 3.480664 2.127311 4.289243 2.479580 16 H 3.052134 2.799207 2.134211 3.858745 3.097576 11 12 13 14 15 11 C 0.000000 12 H 1.080054 0.000000 13 H 1.081296 1.804401 0.000000 14 C 3.010554 4.090036 2.809991 0.000000 15 H 4.090037 5.169108 3.847834 1.080054 0.000000 16 H 2.809989 3.847832 2.234421 1.081295 1.804398 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528267 2.1429568 1.5926081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0099212424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717705725401E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343214 -0.000001598 0.000033576 2 1 -0.000034293 0.000001156 0.000071042 3 1 0.000092332 0.000000458 -0.000065788 4 6 0.000343060 -0.000000096 0.000033764 5 1 0.000092304 -0.000000900 -0.000065757 6 1 -0.000034326 -0.000001001 0.000071075 7 6 -0.000276432 0.000000442 0.000055225 8 6 -0.000275506 0.000000868 0.000054429 9 1 -0.000038082 0.000000124 0.000015704 10 1 -0.000037772 0.000000053 0.000015444 11 6 -0.000086078 0.000000337 -0.000085224 12 1 -0.000008209 -0.000000005 -0.000006331 13 1 0.000007474 -0.000000138 -0.000018100 14 6 -0.000086723 0.000000139 -0.000084799 15 1 -0.000008146 0.000000049 -0.000006395 16 1 0.000007183 0.000000112 -0.000017867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343214 RMS 0.000098737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006869739 Magnitude of analytic gradient = 0.0006840732 Magnitude of difference = 0.0000079530 Angle between gradients (degrees)= 0.6189 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822304694 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66644 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183523 -0.668824 -0.425169 2 1 0 1.500082 -1.261063 -1.021728 3 1 0 2.857152 -1.268750 0.172197 4 6 0 2.186695 0.658603 -0.425090 5 1 0 2.863182 1.255231 0.172348 6 1 0 1.506089 1.254172 -1.021575 7 6 0 -1.472699 -0.730618 -0.231729 8 6 0 -1.468905 0.737641 -0.231764 9 1 0 -2.072993 -1.179805 -1.029058 10 1 0 -2.066306 1.189885 -1.029537 11 6 0 -0.821922 -1.503430 0.641623 12 1 0 -0.851856 -2.582650 0.610943 13 1 0 -0.211583 -1.116971 1.446300 14 6 0 -0.814792 1.507124 0.642034 15 1 0 -0.839142 2.586482 0.611296 16 1 0 -0.207057 1.117558 1.447180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083384 0.000000 3 H 1.081912 1.807528 0.000000 4 C 1.327431 2.124272 2.126254 0.000000 5 H 2.126253 3.100902 2.523988 1.081912 0.000000 6 H 2.124272 2.515242 3.100903 1.083384 1.807527 7 C 3.661856 3.121361 4.381821 3.918990 4.786098 8 C 3.918645 3.665207 4.785767 3.661561 4.381573 9 H 4.329401 3.574006 5.075161 4.678617 5.633702 10 H 4.677724 4.327393 5.632894 4.328467 5.074313 11 C 3.296561 2.866563 3.716319 3.855391 4.627140 12 H 3.734941 3.153382 3.959239 4.562003 5.359403 13 H 3.072420 3.006946 3.326186 3.522287 4.087111 14 C 3.855329 3.973613 4.627029 3.296614 3.716389 15 H 4.561555 4.789816 5.358938 3.734502 3.958801 16 H 3.523028 3.829839 4.087716 3.073448 3.327238 6 7 8 9 10 6 H 0.000000 7 C 3.665573 0.000000 8 C 3.121088 1.468264 0.000000 9 H 4.328294 1.094467 2.162684 0.000000 10 H 3.572982 2.162683 1.094465 2.369699 0.000000 11 C 3.973693 1.335475 2.490742 2.112129 3.405175 12 H 4.790221 2.127337 3.480695 2.479668 4.289298 13 H 3.829246 2.134353 2.799347 3.097772 3.858931 14 C 2.866717 2.490741 1.335474 3.405174 2.112127 15 H 3.153003 3.480695 2.127338 4.289297 2.479667 16 H 3.008036 2.799346 2.134350 3.858932 3.097768 11 12 13 14 15 11 C 0.000000 12 H 1.080070 0.000000 13 H 1.081374 1.804435 0.000000 14 C 3.010563 4.090060 2.810085 0.000000 15 H 4.090061 5.169147 3.847938 1.080070 0.000000 16 H 2.810082 3.847934 2.234534 1.081371 1.804431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650996 2.1183193 1.5771041 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8712188319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717015499520E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000325932 -0.000306408 0.000037083 2 1 0.000307684 0.000202353 0.000365738 3 1 -0.000252516 0.000209608 -0.000366430 4 6 0.000327030 0.000304808 0.000037247 5 1 -0.000253411 -0.000208161 -0.000366280 6 1 0.000306830 -0.000204086 0.000365933 7 6 -0.000244544 -0.000024287 0.000074281 8 6 -0.000243578 0.000024744 0.000072914 9 1 -0.000021934 0.000004865 0.000033459 10 1 -0.000022061 -0.000004505 0.000032513 11 6 -0.000098766 0.000028727 -0.000103169 12 1 -0.000007738 0.000001815 -0.000006006 13 1 -0.000007984 -0.000003899 -0.000034835 14 6 -0.000099422 -0.000027605 -0.000102388 15 1 -0.000007714 -0.000001715 -0.000006147 16 1 -0.000007807 0.000003744 -0.000033914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366430 RMS 0.000182855 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553172239 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182978 -0.668823 -0.425084 2 1 0 1.498654 -1.261041 -1.019035 3 1 0 2.857513 -1.268736 0.169629 4 6 0 2.186150 0.658605 -0.425006 5 1 0 2.863543 1.255217 0.169779 6 1 0 1.504660 1.254155 -1.018882 7 6 0 -1.472159 -0.730620 -0.231937 8 6 0 -1.468367 0.737641 -0.231972 9 1 0 -2.071979 -1.179810 -1.029570 10 1 0 -2.065301 1.189885 -1.030043 11 6 0 -0.821880 -1.503429 0.641735 12 1 0 -0.851777 -2.582650 0.611030 13 1 0 -0.212050 -1.116970 1.446747 14 6 0 -0.814748 1.507123 0.642145 15 1 0 -0.839064 2.586482 0.611384 16 1 0 -0.207515 1.117560 1.447622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082497 0.000000 3 H 1.081007 1.805403 0.000000 4 C 1.327432 2.123808 2.125785 0.000000 5 H 2.125785 3.099638 2.523961 1.081007 0.000000 6 H 2.123807 2.515203 3.099637 1.082496 1.805403 7 C 3.660758 3.118749 4.381425 3.917964 4.785732 8 C 3.917621 3.662978 4.785402 3.660465 4.381179 9 H 4.327952 3.571572 5.074039 4.677278 5.632688 10 H 4.676393 4.325382 5.631886 4.327027 5.073199 11 C 3.296034 2.863876 3.716974 3.854941 4.627657 12 H 3.734434 3.150918 3.959802 4.561589 5.359806 13 H 3.072580 3.004554 3.328105 3.522427 4.088666 14 C 3.854877 3.971659 4.627544 3.296085 3.717043 15 H 4.561142 4.788175 5.359342 3.733997 3.959366 16 H 3.523159 3.827943 4.089263 3.073598 3.329148 6 7 8 9 10 6 H 0.000000 7 C 3.663341 0.000000 8 C 3.118479 1.468265 0.000000 9 H 4.326274 1.094428 2.162667 0.000000 10 H 3.570558 2.162667 1.094428 2.369704 0.000000 11 C 3.971739 1.335440 2.490723 2.112045 3.405125 12 H 4.788578 2.127319 3.480685 2.479601 4.289264 13 H 3.827357 2.134273 2.799288 3.097649 3.858835 14 C 2.864028 2.490723 1.335440 3.405124 2.112045 15 H 3.150541 3.480684 2.127319 4.289261 2.479602 16 H 3.005635 2.799288 2.134273 3.858836 3.097648 11 12 13 14 15 11 C 0.000000 12 H 1.080071 0.000000 13 H 1.081336 1.804409 0.000000 14 C 3.010560 4.090059 2.810070 0.000000 15 H 4.090060 5.169148 3.847926 1.080071 0.000000 16 H 2.810068 3.847923 2.234535 1.081335 1.804406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652301 2.1193281 1.5776455 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8852518384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716995778521E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330344 -0.000001819 0.000029170 2 1 -0.000028149 0.000001262 0.000070031 3 1 0.000084070 0.000000665 -0.000065673 4 6 0.000330121 0.000000185 0.000029476 5 1 0.000084030 -0.000001066 -0.000065623 6 1 -0.000028195 -0.000001138 0.000070084 7 6 -0.000261555 0.000000374 0.000052884 8 6 -0.000260422 0.000000858 0.000051899 9 1 -0.000035506 0.000000119 0.000014744 10 1 -0.000035132 0.000000044 0.000014424 11 6 -0.000087118 0.000000205 -0.000078467 12 1 -0.000008155 -0.000000016 -0.000005895 13 1 0.000005969 -0.000000172 -0.000016688 14 6 -0.000087852 0.000000283 -0.000077981 15 1 -0.000008074 0.000000061 -0.000005978 16 1 0.000005624 0.000000155 -0.000016406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330344 RMS 0.000094317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006567759 Magnitude of analytic gradient = 0.0006534457 Magnitude of difference = 0.0000090794 Angle between gradients (degrees)= 0.7387 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856191664 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92760 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198362 -0.668854 -0.424000 2 1 0 1.486662 -1.260874 -0.986913 3 1 0 2.900474 -1.268878 0.139462 4 6 0 2.201521 0.658559 -0.423904 5 1 0 2.906480 1.255151 0.139646 6 1 0 1.492643 1.254043 -0.986725 7 6 0 -1.484294 -0.730596 -0.229384 8 6 0 -1.480442 0.737674 -0.229470 9 1 0 -2.091579 -1.179760 -1.021432 10 1 0 -2.084663 1.189924 -1.022103 11 6 0 -0.825982 -1.503426 0.638268 12 1 0 -0.856348 -2.582662 0.607937 13 1 0 -0.208790 -1.117047 1.437783 14 6 0 -0.818888 1.507143 0.638703 15 1 0 -0.843584 2.586519 0.608239 16 1 0 -0.204474 1.117629 1.438831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083456 0.000000 3 H 1.081887 1.807664 0.000000 4 C 1.327417 2.124200 2.126248 0.000000 5 H 2.126247 3.100871 2.524036 1.081886 0.000000 6 H 2.124201 2.514924 3.100873 1.083456 1.807664 7 C 3.688311 3.111531 4.433056 3.943706 4.833040 8 C 3.943318 3.656723 4.832679 3.687942 4.432732 9 H 4.361370 3.579328 5.126033 4.708202 5.679568 10 H 4.707131 4.331515 5.678603 4.360226 5.124981 11 C 3.312338 2.836966 3.767002 3.868872 4.667939 12 H 3.749507 3.127358 4.007395 4.573923 5.395089 13 H 3.075954 2.962162 3.372865 3.525373 4.125215 14 C 3.868863 3.952229 4.667889 3.312416 3.767085 15 H 4.573446 4.772525 5.394609 3.749002 4.006882 16 H 3.526369 3.794925 4.126073 3.077229 3.374142 6 7 8 9 10 6 H 0.000000 7 C 3.657118 0.000000 8 C 3.111158 1.468275 0.000000 9 H 4.332580 1.094479 2.162694 0.000000 10 H 3.578056 2.162693 1.094477 2.369694 0.000000 11 C 3.952248 1.335463 2.490747 2.112132 3.405179 12 H 4.772945 2.127339 3.480715 2.479672 4.289311 13 H 3.794099 2.134409 2.799433 3.097833 3.859022 14 C 2.837121 2.490746 1.335463 3.405178 2.112129 15 H 3.126877 3.480715 2.127340 4.289310 2.479671 16 H 2.963467 2.799431 2.134406 3.859023 3.097827 11 12 13 14 15 11 C 0.000000 12 H 1.080088 0.000000 13 H 1.081406 1.804440 0.000000 14 C 3.010578 4.090092 2.810182 0.000000 15 H 4.090094 5.169197 3.848053 1.080089 0.000000 16 H 2.810178 3.848048 2.234680 1.081402 1.804435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773185 2.0943559 1.5619784 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7426230447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716345412829E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000316108 -0.000295615 0.000029774 2 1 0.000316550 0.000194561 0.000334904 3 1 -0.000264016 0.000202689 -0.000337317 4 6 0.000316965 0.000294061 0.000030024 5 1 -0.000264798 -0.000201074 -0.000337081 6 1 0.000315820 -0.000196458 0.000335195 7 6 -0.000229535 -0.000022171 0.000069528 8 6 -0.000228388 0.000022405 0.000067845 9 1 -0.000020049 0.000004398 0.000030353 10 1 -0.000020204 -0.000003988 0.000029200 11 6 -0.000102224 0.000026176 -0.000091033 12 1 -0.000007996 0.000001637 -0.000005320 13 1 -0.000008777 -0.000003434 -0.000030787 14 6 -0.000102935 -0.000024904 -0.000090114 15 1 -0.000007961 -0.000001525 -0.000005497 16 1 -0.000008559 0.000003243 -0.000029676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337317 RMS 0.000175863 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580061795 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197806 -0.668853 -0.423903 2 1 0 1.485258 -1.260856 -0.984109 3 1 0 2.900794 -1.268863 0.136796 4 6 0 2.200965 0.658561 -0.423807 5 1 0 2.906800 1.255137 0.136980 6 1 0 1.491238 1.254030 -0.983921 7 6 0 -1.483750 -0.730598 -0.229603 8 6 0 -1.479901 0.737673 -0.229687 9 1 0 -2.090564 -1.179764 -1.021963 10 1 0 -2.083660 1.189924 -1.022626 11 6 0 -0.825933 -1.503426 0.638378 12 1 0 -0.856260 -2.582663 0.608017 13 1 0 -0.209249 -1.117048 1.438240 14 6 0 -0.818837 1.507143 0.638811 15 1 0 -0.843499 2.586520 0.608321 16 1 0 -0.204922 1.117632 1.439281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082601 0.000000 3 H 1.081013 1.805613 0.000000 4 C 1.327418 2.123756 2.125794 0.000000 5 H 2.125794 3.099653 2.524008 1.081013 0.000000 6 H 2.123755 2.514893 3.099652 1.082600 1.805612 7 C 3.687197 3.108933 4.432630 3.942665 4.832646 8 C 3.942280 3.654510 4.832287 3.686831 4.432309 9 H 4.359911 3.576942 5.124873 4.706852 5.678516 10 H 4.705792 4.329548 5.677560 4.358778 5.123830 11 C 3.311790 2.834238 3.767638 3.868403 4.668444 12 H 3.748980 3.124859 4.007939 4.573491 5.395481 13 H 3.076097 2.959698 3.374785 3.525499 4.126780 14 C 3.868392 3.950259 4.668392 3.311866 3.767720 15 H 4.573016 4.770875 5.395002 3.748477 4.007429 16 H 3.526483 3.792985 4.127626 3.077359 3.376049 6 7 8 9 10 6 H 0.000000 7 C 3.654901 0.000000 8 C 3.108563 1.468276 0.000000 9 H 4.330602 1.094444 2.162678 0.000000 10 H 3.575683 2.162679 1.094444 2.369698 0.000000 11 C 3.950278 1.335432 2.490731 2.112056 3.405135 12 H 4.771292 2.127322 3.480706 2.479610 4.289280 13 H 3.792167 2.134338 2.799380 3.097722 3.858938 14 C 2.834391 2.490730 1.335432 3.405133 2.112056 15 H 3.124382 3.480705 2.127322 4.289277 2.479611 16 H 2.960991 2.799380 2.134338 3.858938 3.097721 11 12 13 14 15 11 C 0.000000 12 H 1.080090 0.000000 13 H 1.081373 1.804417 0.000000 14 C 3.010577 4.090093 2.810171 0.000000 15 H 4.090095 5.169199 3.848046 1.080090 0.000000 16 H 2.810169 3.848042 2.234685 1.081371 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774387 2.0953647 1.5625227 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7565457697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716327213668E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320222 -0.000001976 0.000021175 2 1 -0.000020397 0.000001281 0.000065717 3 1 0.000074630 0.000000816 -0.000062802 4 6 0.000319907 0.000000382 0.000021644 5 1 0.000074574 -0.000001171 -0.000062727 6 1 -0.000020458 -0.000001196 0.000065797 7 6 -0.000245411 0.000000329 0.000049997 8 6 -0.000244028 0.000000819 0.000048777 9 1 -0.000032451 0.000000107 0.000013389 10 1 -0.000031997 0.000000041 0.000012995 11 6 -0.000092079 0.000000153 -0.000067648 12 1 -0.000008426 -0.000000020 -0.000005123 13 1 0.000003790 -0.000000183 -0.000014606 14 6 -0.000092929 0.000000373 -0.000067092 15 1 -0.000008323 0.000000066 -0.000005229 16 1 0.000003375 0.000000178 -0.000014265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320222 RMS 0.000089932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006263349 Magnitude of analytic gradient = 0.0006230650 Magnitude of difference = 0.0000093252 Angle between gradients (degrees)= 0.8010 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872967702 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18868 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213850 -0.668886 -0.423181 2 1 0 1.476604 -1.260719 -0.952463 3 1 0 2.941754 -1.268992 0.106331 4 6 0 2.216990 0.658514 -0.423058 5 1 0 2.947724 1.255068 0.106568 6 1 0 1.482546 1.253929 -0.952219 7 6 0 -1.495937 -0.730574 -0.227026 8 6 0 -1.492008 0.737707 -0.227180 9 1 0 -2.109668 -1.179720 -1.014117 10 1 0 -2.102450 1.189964 -1.015043 11 6 0 -0.830651 -1.503422 0.635256 12 1 0 -0.861397 -2.582674 0.605224 13 1 0 -0.207193 -1.117130 1.429972 14 6 0 -0.823604 1.507165 0.635721 15 1 0 -0.848566 2.586560 0.605455 16 1 0 -0.203151 1.117713 1.431240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083484 0.000000 3 H 1.081829 1.807699 0.000000 4 C 1.327404 2.124122 2.126220 0.000000 5 H 2.126218 3.100794 2.524066 1.081828 0.000000 6 H 2.124124 2.514654 3.100797 1.083484 1.807699 7 C 3.715481 3.105368 4.482646 3.969109 4.878543 8 C 3.968665 3.651356 4.878146 3.715011 4.482217 9 H 4.393514 3.587716 5.174962 4.737977 5.723752 10 H 4.736673 4.338132 5.722581 4.392089 5.173636 11 C 3.329524 2.811260 3.816511 3.883570 4.707961 12 H 3.765282 3.104868 4.054456 4.586843 5.430131 13 H 3.081647 2.920922 3.419203 3.530338 4.163198 14 C 3.883632 3.933760 4.707995 3.329630 3.816605 15 H 4.586329 4.757634 5.429634 3.764683 4.053835 16 H 3.531673 3.763052 4.164393 3.083240 3.420766 6 7 8 9 10 6 H 0.000000 7 C 3.651783 0.000000 8 C 3.104857 1.468287 0.000000 9 H 4.339410 1.094490 2.162707 0.000000 10 H 3.586117 2.162706 1.094488 2.369695 0.000000 11 C 3.933693 1.335451 2.490752 2.112131 3.405185 12 H 4.758068 2.127335 3.480732 2.479662 4.289320 13 H 3.761910 2.134462 2.799521 3.097886 3.859116 14 C 2.811407 2.490751 1.335450 3.405184 2.112128 15 H 3.104245 3.480732 2.127335 4.289319 2.479661 16 H 2.922500 2.799519 2.134458 3.859116 3.097879 11 12 13 14 15 11 C 0.000000 12 H 1.080107 0.000000 13 H 1.081432 1.804442 0.000000 14 C 3.010596 4.090127 2.810288 0.000000 15 H 4.090130 5.169249 3.848182 1.080107 0.000000 16 H 2.810284 3.848175 2.234847 1.081428 1.804436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889663 2.0696310 1.5465052 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6056452002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715723500690E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000305891 -0.000273593 0.000019993 2 1 0.000309993 0.000179411 0.000293463 3 1 -0.000260182 0.000187872 -0.000297189 4 6 0.000306383 0.000272074 0.000020359 5 1 -0.000260776 -0.000186115 -0.000296840 6 1 0.000309461 -0.000181446 0.000293875 7 6 -0.000213400 -0.000019132 0.000063248 8 6 -0.000212015 0.000019106 0.000061161 9 1 -0.000018293 0.000003780 0.000026349 10 1 -0.000018473 -0.000003309 0.000024939 11 6 -0.000106330 0.000022664 -0.000075506 12 1 -0.000008365 0.000001422 -0.000004404 13 1 -0.000009353 -0.000002864 -0.000025878 14 6 -0.000107131 -0.000021203 -0.000074409 15 1 -0.000008314 -0.000001296 -0.000004626 16 1 -0.000009098 0.000002628 -0.000024534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309993 RMS 0.000163698 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587930826 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213310 -0.668885 -0.423073 2 1 0 1.475253 -1.260706 -0.949614 3 1 0 2.942051 -1.268978 0.103641 4 6 0 2.216450 0.658515 -0.422949 5 1 0 2.948022 1.255055 0.103878 6 1 0 1.481195 1.253920 -0.949369 7 6 0 -1.495420 -0.730576 -0.227242 8 6 0 -1.491495 0.737706 -0.227393 9 1 0 -2.108712 -1.179723 -1.014633 10 1 0 -2.101510 1.189963 -1.015549 11 6 0 -0.830592 -1.503423 0.635351 12 1 0 -0.861300 -2.582676 0.605287 13 1 0 -0.207609 -1.117133 1.430403 14 6 0 -0.823542 1.507166 0.635814 15 1 0 -0.848472 2.586562 0.605521 16 1 0 -0.203554 1.117719 1.431662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082694 0.000000 3 H 1.081019 1.805800 0.000000 4 C 1.327404 2.123714 2.125800 0.000000 5 H 2.125800 3.099669 2.524040 1.081020 0.000000 6 H 2.123713 2.514633 3.099668 1.082693 1.805800 7 C 3.714409 3.102863 4.482244 3.968105 4.878171 8 C 3.967665 3.649225 4.877776 3.713943 4.481819 9 H 4.392126 3.585469 5.173849 4.736691 5.722742 10 H 4.735400 4.336284 5.721581 4.390716 5.172536 11 C 3.328972 2.808549 3.817135 3.883097 4.708460 12 H 3.764750 3.102386 4.054989 4.586408 5.430518 13 H 3.081744 2.918410 3.421069 3.530426 4.164727 14 C 3.883157 3.931814 4.708490 3.329075 3.817226 15 H 4.585896 4.756008 5.430022 3.764155 4.054371 16 H 3.531745 3.761086 4.165908 3.083321 3.422616 6 7 8 9 10 6 H 0.000000 7 C 3.649648 0.000000 8 C 3.102356 1.468288 0.000000 9 H 4.337547 1.094461 2.162693 0.000000 10 H 3.583887 2.162694 1.094460 2.369698 0.000000 11 C 3.931748 1.335424 2.490739 2.112065 3.405148 12 H 4.756439 2.127319 3.480724 2.479607 4.289293 13 H 3.759956 2.134401 2.799478 3.097791 3.859045 14 C 2.808693 2.490738 1.335424 3.405145 2.112065 15 H 3.101768 3.480724 2.127320 4.289290 2.479608 16 H 2.919973 2.799478 2.134401 3.859045 3.097790 11 12 13 14 15 11 C 0.000000 12 H 1.080108 0.000000 13 H 1.081404 1.804424 0.000000 14 C 3.010598 4.090131 2.810283 0.000000 15 H 4.090133 5.169254 3.848180 1.080109 0.000000 16 H 2.810280 3.848175 2.234856 1.081402 1.804420 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890891 2.0705947 1.5470254 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6189250081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715708006121E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309569 -0.000002045 0.000011443 2 1 -0.000012495 0.000001220 0.000059044 3 1 0.000064913 0.000000891 -0.000057788 4 6 0.000309132 0.000000484 0.000012125 5 1 0.000064837 -0.000001199 -0.000057679 6 1 -0.000012576 -0.000001178 0.000059160 7 6 -0.000227402 0.000000305 0.000046333 8 6 -0.000225691 0.000000752 0.000044810 9 1 -0.000029037 0.000000088 0.000011738 10 1 -0.000028478 0.000000041 0.000011251 11 6 -0.000098224 0.000000184 -0.000054427 12 1 -0.000008809 -0.000000014 -0.000004134 13 1 0.000001346 -0.000000171 -0.000012123 14 6 -0.000099241 0.000000394 -0.000053779 15 1 -0.000008681 0.000000065 -0.000004270 16 1 0.000000837 0.000000182 -0.000011704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309569 RMS 0.000085222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005932222 Magnitude of analytic gradient = 0.0005904366 Magnitude of difference = 0.0000087751 Angle between gradients (degrees)= 0.8056 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868910017 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44969 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230106 -0.668922 -0.422806 2 1 0 1.470155 -1.260602 -0.919116 3 1 0 2.980962 -1.269092 0.073387 4 6 0 2.233218 0.658466 -0.422638 5 1 0 2.986880 1.254980 0.073707 6 1 0 1.476041 1.253831 -0.918784 7 6 0 -1.507619 -0.730553 -0.224674 8 6 0 -1.503585 0.737740 -0.224921 9 1 0 -2.127138 -1.179686 -1.007239 10 1 0 -2.119510 1.190005 -1.008515 11 6 0 -0.836055 -1.503412 0.632696 12 1 0 -0.867136 -2.582680 0.602921 13 1 0 -0.207014 -1.117209 1.423070 14 6 0 -0.829069 1.507188 0.633199 15 1 0 -0.854211 2.586601 0.603053 16 1 0 -0.203345 1.117806 1.424638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083483 0.000000 3 H 1.081756 1.807671 0.000000 4 C 1.327391 2.124048 2.126180 0.000000 5 H 2.126177 3.100694 2.524079 1.081754 0.000000 6 H 2.124050 2.514440 3.100699 1.083484 1.807671 7 C 3.743480 3.103278 4.530588 3.995301 4.922590 8 C 3.994785 3.649439 4.922146 3.742870 4.530010 9 H 4.425836 3.599282 5.221919 4.767942 5.766214 10 H 4.766322 4.347316 5.764762 4.424028 5.220214 11 C 3.348403 2.790283 3.864887 3.899729 4.747212 12 H 3.782526 3.086652 4.100461 4.600978 5.464535 13 H 3.089947 2.884318 3.465242 3.537569 4.201074 14 C 3.899892 3.918772 4.747363 3.348541 3.864985 15 H 4.600416 4.745592 5.464015 3.781794 4.099683 16 H 3.539369 3.735051 4.202734 3.091968 3.467184 6 7 8 9 10 6 H 0.000000 7 C 3.649903 0.000000 8 C 3.102574 1.468299 0.000000 9 H 4.348877 1.094501 2.162721 0.000000 10 H 3.597236 2.162720 1.094498 2.369703 0.000000 11 C 3.918579 1.335438 2.490757 2.112128 3.405191 12 H 4.746039 2.127324 3.480744 2.479640 4.289326 13 H 3.733468 2.134511 2.799608 3.097932 3.859207 14 C 2.790407 2.490755 1.335437 3.405189 2.112123 15 H 3.085828 3.480745 2.127325 4.289324 2.479639 16 H 2.886255 2.799606 2.134506 3.859207 3.097924 11 12 13 14 15 11 C 0.000000 12 H 1.080126 0.000000 13 H 1.081451 1.804442 0.000000 14 C 3.010609 4.090158 2.810393 0.000000 15 H 4.090161 5.169297 3.848311 1.080126 0.000000 16 H 2.810388 3.848303 2.235018 1.081446 1.804435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997584 2.0439874 1.5306261 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4578015144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000409 -0.000001 -0.000056 Rot= 1.000000 0.000000 -0.000269 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715154767214E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000292522 -0.000246250 0.000009838 2 1 0.000292989 0.000160935 0.000249624 3 1 -0.000246199 0.000169201 -0.000254093 4 6 0.000292534 0.000244763 0.000010367 5 1 -0.000246539 -0.000167296 -0.000253601 6 1 0.000292717 -0.000163116 0.000250185 7 6 -0.000195898 -0.000015566 0.000055763 8 6 -0.000194176 0.000015236 0.000053137 9 1 -0.000016653 0.000003095 0.000021911 10 1 -0.000016846 -0.000002547 0.000020175 11 6 -0.000108754 0.000018609 -0.000058864 12 1 -0.000008640 0.000001187 -0.000003399 13 1 -0.000009530 -0.000002267 -0.000020742 14 6 -0.000109710 -0.000016915 -0.000057521 15 1 -0.000008570 -0.000001045 -0.000003679 16 1 -0.000009248 0.000001976 -0.000019099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292989 RMS 0.000148892 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573489529 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.229605 -0.668921 -0.422690 2 1 0 1.468902 -1.260594 -0.916300 3 1 0 2.981237 -1.269078 0.070746 4 6 0 2.232717 0.658468 -0.422523 5 1 0 2.987155 1.254969 0.071065 6 1 0 1.474788 1.253826 -0.915968 7 6 0 -1.507152 -0.730555 -0.224877 8 6 0 -1.503122 0.737740 -0.225121 9 1 0 -2.126284 -1.179689 -1.007714 10 1 0 -2.118674 1.190004 -1.008978 11 6 0 -0.835988 -1.503415 0.632772 12 1 0 -0.867034 -2.582684 0.602963 13 1 0 -0.207371 -1.117214 1.423453 14 6 0 -0.829000 1.507190 0.633273 15 1 0 -0.854113 2.586604 0.603098 16 1 0 -0.203684 1.117813 1.425010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082773 0.000000 3 H 1.081027 1.805960 0.000000 4 C 1.327392 2.123683 2.125801 0.000000 5 H 2.125801 3.099684 2.524055 1.081027 0.000000 6 H 2.123682 2.514427 3.099684 1.082772 1.805960 7 C 3.742496 3.100952 4.530236 3.994379 4.922264 8 C 3.993867 3.647464 4.921823 3.741891 4.529663 9 H 4.424579 3.597258 5.220904 4.766777 5.765292 10 H 4.765172 4.345656 5.763852 4.422790 5.219216 11 C 3.347871 2.787670 3.865488 3.899274 4.747697 12 H 3.782013 3.084263 4.100976 4.600559 5.464913 13 H 3.089994 2.881821 3.467002 3.537613 4.202524 14 C 3.899433 3.916907 4.747843 3.348007 3.865584 15 H 4.599999 4.744038 5.464394 3.781287 4.100201 16 H 3.539393 3.733108 4.204165 3.091994 3.468924 6 7 8 9 10 6 H 0.000000 7 C 3.647922 0.000000 8 C 3.100252 1.468300 0.000000 9 H 4.347198 1.094477 2.162710 0.000000 10 H 3.595233 2.162711 1.094477 2.369705 0.000000 11 C 3.916715 1.335415 2.490747 2.112073 3.405162 12 H 4.744480 2.127311 3.480739 2.479594 4.289304 13 H 3.731539 2.134462 2.799575 3.097855 3.859152 14 C 2.787792 2.490746 1.335416 3.405158 2.112073 15 H 3.083446 3.480739 2.127313 4.289300 2.479596 16 H 2.883738 2.799575 2.134462 3.859151 3.097853 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 H 1.081429 1.804428 0.000000 14 C 3.010613 4.090163 2.810393 0.000000 15 H 4.090166 5.169304 3.848315 1.080127 0.000000 16 H 2.810389 3.848308 2.235031 1.081426 1.804423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998887 2.0448667 1.5310996 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4700168369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715142222400E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295744 -0.000002003 0.000001980 2 1 -0.000005738 0.000001090 0.000051430 3 1 0.000055780 0.000000876 -0.000051723 4 6 0.000295146 0.000000472 0.000002939 5 1 0.000055678 -0.000001136 -0.000051570 6 1 -0.000005845 -0.000001089 0.000051592 7 6 -0.000207518 0.000000292 0.000041905 8 6 -0.000205358 0.000000667 0.000039969 9 1 -0.000025470 0.000000066 0.000009960 10 1 -0.000024764 0.000000042 0.000009344 11 6 -0.000102911 0.000000274 -0.000040829 12 1 -0.000009100 -0.000000004 -0.000003081 13 1 -0.000000941 -0.000000141 -0.000009573 14 6 -0.000104184 0.000000365 -0.000040041 15 1 -0.000008937 0.000000059 -0.000003257 16 1 -0.000001583 0.000000170 -0.000009046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295744 RMS 0.000079926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005558347 Magnitude of analytic gradient = 0.0005537419 Magnitude of difference = 0.0000076798 Angle between gradients (degrees)= 0.7631 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854632711 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71070 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247092 -0.668961 -0.422902 2 1 0 1.467095 -1.260523 -0.887196 3 1 0 3.018230 -1.269179 0.040919 4 6 0 2.250162 0.658416 -0.422667 5 1 0 3.024067 1.254892 0.041366 6 1 0 1.472897 1.253747 -0.886731 7 6 0 -1.519284 -0.730532 -0.222358 8 6 0 -1.515101 0.737773 -0.222737 9 1 0 -2.143891 -1.179660 -1.000885 10 1 0 -2.135682 1.190046 -1.002657 11 6 0 -0.842205 -1.503394 0.630640 12 1 0 -0.873593 -2.582678 0.601098 13 1 0 -0.208298 -1.117277 1.417177 14 6 0 -0.835308 1.507210 0.631197 15 1 0 -0.860536 2.586640 0.601087 16 1 0 -0.205157 1.117902 1.419168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083471 0.000000 3 H 1.081686 1.807620 0.000000 4 C 1.327381 2.123984 2.126138 0.000000 5 H 2.126134 3.100597 2.524077 1.081684 0.000000 6 H 2.123987 2.514276 3.100603 1.083473 1.807621 7 C 3.772213 3.105054 4.576952 4.022191 4.965229 8 C 4.021575 3.650779 4.964722 3.771402 4.576157 9 H 4.458207 3.613681 5.266960 4.797975 5.806989 10 H 4.795908 4.358741 5.805140 4.455855 5.264713 11 C 3.368973 2.774109 3.912235 3.917347 4.785754 12 H 3.801258 3.072773 4.145524 4.616344 5.498363 13 H 3.100938 2.852647 3.511074 3.547131 4.238895 14 C 3.917656 3.907291 4.786075 3.369154 3.912332 15 H 4.615717 4.736403 5.497813 3.800337 4.144513 16 H 3.549595 3.711152 4.241220 3.103558 3.513544 6 7 8 9 10 6 H 0.000000 7 C 3.651288 0.000000 8 C 3.104070 1.468311 0.000000 9 H 4.360694 1.094511 2.162739 0.000000 10 H 3.611003 2.162738 1.094507 2.369721 0.000000 11 C 3.906909 1.335424 2.490758 2.112124 3.405197 12 H 4.736856 2.127308 3.480752 2.479610 4.289329 13 H 3.708930 2.134556 2.799690 3.097973 3.859294 14 C 2.774195 2.490757 1.335423 3.405195 2.112119 15 H 3.071664 3.480752 2.127310 4.289327 2.479609 16 H 2.855082 2.799687 2.134550 3.859292 3.097962 11 12 13 14 15 11 C 0.000000 12 H 1.080144 0.000000 13 H 1.081464 1.804439 0.000000 14 C 3.010612 4.090178 2.810487 0.000000 15 H 4.090182 5.169334 3.848430 1.080144 0.000000 16 H 2.810481 3.848420 2.235182 1.081457 1.804430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095363 2.0175456 1.5144147 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2991016939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000000 -0.000243 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714640432267E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000274720 -0.000219588 0.000001090 2 1 0.000272341 0.000143090 0.000209918 3 1 -0.000229028 0.000150899 -0.000214700 4 6 0.000274110 0.000218130 0.000001843 5 1 -0.000229043 -0.000148770 -0.000214023 6 1 0.000272403 -0.000145497 0.000210674 7 6 -0.000177168 -0.000012015 0.000047750 8 6 -0.000174939 0.000011310 0.000044361 9 1 -0.000015049 0.000002446 0.000017601 10 1 -0.000015236 -0.000001798 0.000015421 11 6 -0.000108130 0.000014579 -0.000043245 12 1 -0.000008690 0.000000956 -0.000002430 13 1 -0.000009318 -0.000001726 -0.000015990 14 6 -0.000109353 -0.000012585 -0.000041538 15 1 -0.000008592 -0.000000795 -0.000002790 16 1 -0.000009027 0.000001366 -0.000013941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274720 RMS 0.000134050 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.544105137 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246638 -0.668960 -0.422785 2 1 0 1.465969 -1.260519 -0.884469 3 1 0 3.018471 -1.269166 0.038372 4 6 0 2.249709 0.658417 -0.422550 5 1 0 3.024310 1.254883 0.038819 6 1 0 1.471772 1.253743 -0.884003 7 6 0 -1.518871 -0.730533 -0.222543 8 6 0 -1.514695 0.737773 -0.222918 9 1 0 -2.143144 -1.179662 -1.001312 10 1 0 -2.134959 1.190045 -1.003069 11 6 0 -0.842136 -1.503398 0.630698 12 1 0 -0.873490 -2.582682 0.601122 13 1 0 -0.208597 -1.117285 1.417510 14 6 0 -0.835235 1.507213 0.631253 15 1 0 -0.860438 2.586644 0.601115 16 1 0 -0.205433 1.117911 1.419487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082838 0.000000 3 H 1.081036 1.806093 0.000000 4 C 1.327381 2.123660 2.125800 0.000000 5 H 2.125800 3.099699 2.524056 1.081036 0.000000 6 H 2.123659 2.514269 3.099698 1.082838 1.806094 7 C 3.771333 3.102951 4.576645 4.021366 4.964945 8 C 4.020755 3.648997 4.964441 3.770529 4.575857 9 H 4.457096 3.611910 5.266045 4.796943 5.806157 10 H 4.794896 4.357295 5.804323 4.454767 5.263819 11 C 3.368477 2.771655 3.912800 3.916922 4.786213 12 H 3.800779 3.070532 4.146007 4.615951 5.498721 13 H 3.100945 2.850227 3.512699 3.547140 4.240242 14 C 3.917227 3.905547 4.786527 3.368654 3.912893 15 H 4.615328 4.734954 5.498172 3.799864 4.145001 16 H 3.549581 3.709276 4.242543 3.103539 3.515144 6 7 8 9 10 6 H 0.000000 7 C 3.649497 0.000000 8 C 3.101974 1.468312 0.000000 9 H 4.359225 1.094492 2.162730 0.000000 10 H 3.609258 2.162731 1.094492 2.369721 0.000000 11 C 3.905165 1.335407 2.490751 2.112081 3.405176 12 H 4.735400 2.127298 3.480748 2.479574 4.289313 13 H 3.707071 2.134519 2.799667 3.097913 3.859254 14 C 2.771737 2.490750 1.335407 3.405171 2.112081 15 H 3.069431 3.480748 2.127300 4.289308 2.479575 16 H 2.852636 2.799666 2.134518 3.859253 3.097910 11 12 13 14 15 11 C 0.000000 12 H 1.080145 0.000000 13 H 1.081447 1.804428 0.000000 14 C 3.010619 4.090185 2.810491 0.000000 15 H 4.090189 5.169342 3.848439 1.080145 0.000000 16 H 2.810487 3.848430 2.235199 1.081443 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096699 2.0183268 1.5148343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3101096475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714630385198E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277542 -0.000001897 -0.000005777 2 1 -0.000000745 0.000000934 0.000044171 3 1 0.000047673 0.000000808 -0.000045699 4 6 0.000276724 0.000000390 -0.000004452 5 1 0.000047536 -0.000001025 -0.000045486 6 1 -0.000000888 -0.000000972 0.000044394 7 6 -0.000186288 0.000000276 0.000036963 8 6 -0.000183479 0.000000581 0.000034432 9 1 -0.000021960 0.000000046 0.000008226 10 1 -0.000021040 0.000000041 0.000007423 11 6 -0.000104452 0.000000383 -0.000028497 12 1 -0.000009164 0.000000009 -0.000002097 13 1 -0.000002772 -0.000000105 -0.000007236 14 6 -0.000106123 0.000000326 -0.000027485 15 1 -0.000008954 0.000000051 -0.000002328 16 1 -0.000003610 0.000000153 -0.000006552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277542 RMS 0.000073920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005135939 Magnitude of analytic gradient = 0.0005121303 Magnitude of difference = 0.0000064991 Angle between gradients (degrees)= 0.7074 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848049826 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97174 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264667 -0.669007 -0.423447 2 1 0 1.466902 -1.260480 -0.856597 3 1 0 3.053801 -1.269255 0.008872 4 6 0 2.267672 0.658362 -0.423108 5 1 0 3.059515 1.254805 0.009515 6 1 0 1.472576 1.253667 -0.855927 7 6 0 -1.530856 -0.730511 -0.220104 8 6 0 -1.526454 0.737806 -0.220680 9 1 0 -2.159873 -1.179642 -0.995086 10 1 0 -2.150805 1.190087 -0.997594 11 6 0 -0.849032 -1.503366 0.629092 12 1 0 -0.880725 -2.582665 0.599783 13 1 0 -0.210943 -1.117330 1.412289 14 6 0 -0.842267 1.507231 0.629727 15 1 0 -0.867476 2.586677 0.599558 16 1 0 -0.208585 1.118002 1.414907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083462 0.000000 3 H 1.081633 1.807584 0.000000 4 C 1.327372 2.123935 2.126103 0.000000 5 H 2.126097 3.100520 2.524067 1.081629 0.000000 6 H 2.123940 2.514153 3.100530 1.083466 1.807586 7 C 3.801464 3.110071 4.621878 4.049568 5.006567 8 C 4.048807 3.654821 5.005969 3.800353 4.620757 9 H 4.490442 3.630318 5.310212 4.827895 5.846175 10 H 4.825170 4.371837 5.843736 4.487282 5.307155 11 C 3.391034 2.762212 3.958735 3.936247 4.823704 12 H 3.821332 3.062771 4.189834 4.632814 5.531734 13 H 3.114412 2.825509 3.556854 3.558834 4.276762 14 C 3.936778 3.898928 4.824280 3.391277 3.958823 15 H 4.632098 4.729727 5.531142 3.820130 4.188471 16 H 3.562292 3.691093 4.280081 3.117919 3.560101 6 7 8 9 10 6 H 0.000000 7 C 3.655385 0.000000 8 C 3.108671 1.468323 0.000000 9 H 4.374362 1.094521 2.162759 0.000000 10 H 3.626706 2.162758 1.094517 2.369747 0.000000 11 C 3.898253 1.335412 2.490756 2.112121 3.405203 12 H 4.730175 2.127289 3.480754 2.479576 4.289332 13 H 3.687908 2.134598 2.799766 3.098009 3.859374 14 C 2.762238 2.490755 1.335410 3.405200 2.112114 15 H 3.061241 3.480755 2.127291 4.289328 2.479575 16 H 2.828674 2.799762 2.134590 3.859373 3.097995 11 12 13 14 15 11 C 0.000000 12 H 1.080161 0.000000 13 H 1.081471 1.804434 0.000000 14 C 3.010605 4.090186 2.810568 0.000000 15 H 4.090192 5.169359 3.848537 1.080162 0.000000 16 H 2.810560 3.848524 2.235335 1.081462 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182600 1.9905920 1.4980198 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1313341172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714179459113E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000252815 -0.000198192 -0.000005401 2 1 0.000254416 0.000128786 0.000177878 3 1 -0.000215144 0.000136254 -0.000182799 4 6 0.000251355 0.000196747 -0.000004327 5 1 -0.000214723 -0.000133725 -0.000181864 6 1 0.000254925 -0.000131605 0.000178909 7 6 -0.000157694 -0.000008877 0.000039893 8 6 -0.000154671 0.000007697 0.000035381 9 1 -0.000013431 0.000001906 0.000013819 10 1 -0.000013569 -0.000001125 0.000011012 11 6 -0.000104214 0.000010990 -0.000029905 12 1 -0.000008484 0.000000750 -0.000001568 13 1 -0.000008812 -0.000001289 -0.000011982 14 6 -0.000105886 -0.000008592 -0.000027644 15 1 -0.000008338 -0.000000564 -0.000002041 16 1 -0.000008548 0.000000839 -0.000009362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254925 RMS 0.000121161 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.580025423 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264254 -0.669006 -0.423332 2 1 0 1.465900 -1.260480 -0.853962 3 1 0 3.053996 -1.269243 0.006417 4 6 0 2.267260 0.658363 -0.422994 5 1 0 3.059712 1.254799 0.007061 6 1 0 1.471575 1.253664 -0.853291 7 6 0 -1.530487 -0.730512 -0.220275 8 6 0 -1.526094 0.737805 -0.220845 9 1 0 -2.159210 -1.179643 -0.995475 10 1 0 -2.150174 1.190085 -0.997963 11 6 0 -0.848962 -1.503371 0.629138 12 1 0 -0.880623 -2.582670 0.599794 13 1 0 -0.211198 -1.117339 1.412585 14 6 0 -0.842192 1.507235 0.629771 15 1 0 -0.867380 2.586682 0.599574 16 1 0 -0.208810 1.118012 1.415183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082891 0.000000 3 H 1.081046 1.806205 0.000000 4 C 1.327372 2.123645 2.125797 0.000000 5 H 2.125797 3.099713 2.524049 1.081046 0.000000 6 H 2.123644 2.514150 3.099712 1.082891 1.806207 7 C 3.800669 3.108177 4.621592 4.048822 5.006303 8 C 4.048068 3.653219 5.005708 3.799567 4.620480 9 H 4.489447 3.628772 5.309363 4.826970 5.845402 10 H 4.824272 4.370583 5.842984 4.486317 5.306333 11 C 3.390572 2.759922 3.959253 3.935850 4.824128 12 H 3.820883 3.060680 4.190276 4.632446 5.532064 13 H 3.114395 2.823187 3.558353 3.558823 4.278012 14 C 3.936376 3.897306 4.824695 3.390809 3.959336 15 H 4.631735 4.728384 5.531472 3.819690 4.188918 16 H 3.562249 3.689295 4.281298 3.117867 3.561566 6 7 8 9 10 6 H 0.000000 7 C 3.653771 0.000000 8 C 3.106786 1.468324 0.000000 9 H 4.373077 1.094507 2.162752 0.000000 10 H 3.625196 2.162753 1.094507 2.369746 0.000000 11 C 3.896631 1.335399 2.490752 2.112088 3.405189 12 H 4.728821 2.127282 3.480752 2.479547 4.289320 13 H 3.686133 2.134570 2.799750 3.097964 3.859348 14 C 2.759944 2.490751 1.335399 3.405183 2.112089 15 H 3.059161 3.480752 2.127284 4.289313 2.479550 16 H 2.826317 2.799749 2.134569 3.859346 3.097961 11 12 13 14 15 11 C 0.000000 12 H 1.080162 0.000000 13 H 1.081458 1.804426 0.000000 14 C 3.010613 4.090195 2.810576 0.000000 15 H 4.090201 5.169369 3.848549 1.080163 0.000000 16 H 2.810571 3.848537 2.235354 1.081453 1.804418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183895 1.9912900 1.4983948 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1413023821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714171166839E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255304 -0.000001808 -0.000011346 2 1 0.000002542 0.000000801 0.000037952 3 1 0.000040608 0.000000745 -0.000040359 4 6 0.000254158 0.000000303 -0.000009504 5 1 0.000040420 -0.000000920 -0.000040062 6 1 0.000002346 -0.000000881 0.000038262 7 6 -0.000164518 0.000000261 0.000031870 8 6 -0.000160723 0.000000497 0.000028442 9 1 -0.000018667 0.000000029 0.000006658 10 1 -0.000017424 0.000000036 0.000005574 11 6 -0.000102441 0.000000483 -0.000018225 12 1 -0.000008974 0.000000021 -0.000001247 13 1 -0.000004034 -0.000000071 -0.000005260 14 6 -0.000104733 0.000000315 -0.000016856 15 1 -0.000008694 0.000000046 -0.000001560 16 1 -0.000005170 0.000000142 -0.000004337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255304 RMS 0.000067270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004670944 Magnitude of analytic gradient = 0.0004660629 Magnitude of difference = 0.0000055954 Angle between gradients (degrees)= 0.6753 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860337892 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23285 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282668 -0.669060 -0.424400 2 1 0 1.468987 -1.260474 -0.826949 3 1 0 3.087947 -1.269321 -0.023062 4 6 0 2.285569 0.658302 -0.423898 5 1 0 3.093463 1.254724 -0.022107 6 1 0 1.474457 1.253579 -0.825955 7 6 0 -1.542268 -0.730489 -0.217932 8 6 0 -1.537524 0.737838 -0.218814 9 1 0 -2.175090 -1.179632 -0.989816 10 1 0 -2.164683 1.190122 -0.993474 11 6 0 -0.856433 -1.503327 0.628026 12 1 0 -0.888473 -2.582639 0.598988 13 1 0 -0.214764 -1.117365 1.408332 14 6 0 -0.849876 1.507255 0.628785 15 1 0 -0.874927 2.586717 0.598430 16 1 0 -0.213631 1.118112 1.411931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083463 0.000000 3 H 1.081601 1.807579 0.000000 4 C 1.327365 2.123902 2.126079 0.000000 5 H 2.126070 3.100471 2.524052 1.081595 0.000000 6 H 2.123909 2.514059 3.100486 1.083470 1.807583 7 C 3.830996 3.117602 4.665533 4.077192 5.046724 8 C 4.076211 3.660901 5.045987 3.829416 4.663895 9 H 4.522387 3.648611 5.351842 4.857545 5.883894 10 H 4.853796 4.385968 5.880534 4.517963 5.347507 11 C 3.414316 2.753817 4.004598 3.956180 4.861193 12 H 3.842557 3.055984 4.233635 4.650219 5.564794 13 H 3.130024 2.802139 3.602760 3.572356 4.314781 14 C 3.957067 3.893150 4.862174 3.414656 4.004667 15 H 4.649373 4.725095 5.564139 3.840920 4.231713 16 H 3.577373 3.674433 4.319659 3.134915 3.607215 6 7 8 9 10 6 H 0.000000 7 C 3.661536 0.000000 8 C 3.115548 1.468335 0.000000 9 H 4.389369 1.094531 2.162782 0.000000 10 H 3.643546 2.162780 1.094526 2.369780 0.000000 11 C 3.891997 1.335400 2.490752 2.112120 3.405210 12 H 4.725513 2.127267 3.480752 2.479539 4.289333 13 H 3.669725 2.134637 2.799836 3.098043 3.859450 14 C 2.753751 2.490750 1.335398 3.405206 2.112111 15 H 3.053806 3.480754 2.127270 4.289328 2.479537 16 H 2.806443 2.799831 2.134627 3.859448 3.098025 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 H 1.081473 1.804425 0.000000 14 C 3.010590 4.090186 2.810640 0.000000 15 H 4.090193 5.169374 3.848633 1.080179 0.000000 16 H 2.810630 3.848616 2.235480 1.081461 1.804410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259505 1.9634456 1.4816020 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9569428705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000001 -0.000198 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713769937620E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000228088 -0.000183766 -0.000009674 2 1 0.000242468 0.000118980 0.000153669 3 1 -0.000207886 0.000126574 -0.000158771 4 6 0.000225325 0.000182295 -0.000008120 5 1 -0.000206803 -0.000123298 -0.000157437 6 1 0.000243673 -0.000122579 0.000155130 7 6 -0.000138137 -0.000006315 0.000032714 8 6 -0.000133796 0.000004529 0.000026467 9 1 -0.000011800 0.000001513 0.000010762 10 1 -0.000011797 -0.000000552 0.000007043 11 6 -0.000097472 0.000008038 -0.000019186 12 1 -0.000008061 0.000000583 -0.000000818 13 1 -0.000008103 -0.000000971 -0.000008849 14 6 -0.000099905 -0.000005071 -0.000016060 15 1 -0.000007837 -0.000000369 -0.000001459 16 1 -0.000007956 0.000000410 -0.000005411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243673 RMS 0.000111057 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575285952 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282276 -0.669059 -0.424287 2 1 0 1.468077 -1.260478 -0.824351 3 1 0 3.088090 -1.269308 -0.025480 4 6 0 2.285178 0.658303 -0.423784 5 1 0 3.093609 1.254721 -0.024524 6 1 0 1.473548 1.253575 -0.823355 7 6 0 -1.541922 -0.730490 -0.218096 8 6 0 -1.537191 0.737837 -0.218969 9 1 0 -2.174470 -1.179632 -0.990190 10 1 0 -2.164113 1.190120 -0.993814 11 6 0 -0.856362 -1.503333 0.628067 12 1 0 -0.888368 -2.582646 0.598992 13 1 0 -0.214996 -1.117376 1.408612 14 6 0 -0.849797 1.507260 0.628821 15 1 0 -0.874832 2.586722 0.598442 16 1 0 -0.213816 1.118123 1.412178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081057 1.806299 0.000000 4 C 1.327365 2.123635 2.125794 0.000000 5 H 2.125795 3.099726 2.524036 1.081057 0.000000 6 H 2.123633 2.514059 3.099725 1.082935 1.806302 7 C 3.830245 3.115851 4.665237 4.076487 5.046452 8 C 4.075517 3.659424 5.045721 3.828679 4.663613 9 H 4.521451 3.647217 5.351005 4.856674 5.883132 10 H 4.852966 4.384855 5.879805 4.517073 5.346712 11 C 3.413870 2.751638 4.005071 3.955797 4.861584 12 H 3.842121 3.053992 4.234033 4.649861 5.565096 13 H 3.129995 2.799881 3.604175 3.572335 4.315969 14 C 3.956675 3.891609 4.862551 3.414202 4.005132 15 H 4.649023 4.723824 5.564441 3.840496 4.232119 16 H 3.577303 3.672679 4.320796 3.134831 3.608577 6 7 8 9 10 6 H 0.000000 7 C 3.660043 0.000000 8 C 3.113811 1.468335 0.000000 9 H 4.388209 1.094521 2.162775 0.000000 10 H 3.642206 2.162777 1.094521 2.369778 0.000000 11 C 3.890456 1.335391 2.490751 2.112096 3.405202 12 H 4.724226 2.127262 3.480752 2.479517 4.289326 13 H 3.668006 2.134617 2.799828 3.098010 3.859436 14 C 2.751564 2.490749 1.335392 3.405194 2.112096 15 H 3.051832 3.480753 2.127265 4.289317 2.479520 16 H 2.804132 2.799827 2.134615 3.859432 3.098006 11 12 13 14 15 11 C 0.000000 12 H 1.080179 0.000000 13 H 1.081463 1.804420 0.000000 14 C 3.010600 4.090196 2.810651 0.000000 15 H 4.090204 5.169385 3.848649 1.080179 0.000000 16 H 2.810645 3.848634 2.235502 1.081456 1.804409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260711 1.9640942 1.4819520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9662483923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713762698827E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230256 -0.000001807 -0.000014998 2 1 0.000004548 0.000000719 0.000032854 3 1 0.000034380 0.000000733 -0.000035858 4 6 0.000228584 0.000000254 -0.000012371 5 1 0.000034107 -0.000000860 -0.000035434 6 1 0.000004267 -0.000000856 0.000033296 7 6 -0.000143013 0.000000242 0.000027000 8 6 -0.000137664 0.000000427 0.000022164 9 1 -0.000015697 0.000000017 0.000005333 10 1 -0.000013939 0.000000026 0.000003801 11 6 -0.000097348 0.000000572 -0.000010083 12 1 -0.000008580 0.000000032 -0.000000527 13 1 -0.000004734 -0.000000042 -0.000003691 14 6 -0.000100633 0.000000359 -0.000008132 15 1 -0.000008189 0.000000046 -0.000000969 16 1 -0.000006345 0.000000140 -0.000002385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230256 RMS 0.000060185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004177682 Magnitude of analytic gradient = 0.0004169768 Magnitude of difference = 0.0000051485 Angle between gradients (degrees)= 0.6984 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867816785 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 11.49401 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465243 -0.701473 -0.243281 2 1 0 1.326401 -1.243320 -1.171539 3 1 0 2.017956 -1.248955 0.510573 4 6 0 1.468632 0.694821 -0.243230 5 1 0 2.023958 1.239536 0.510731 6 1 0 1.332203 1.237639 -1.171277 7 6 0 -1.237063 -0.696769 -0.283067 8 6 0 -1.233423 0.702613 -0.283033 9 1 0 -1.828383 -1.220949 -1.033121 10 1 0 -1.821882 1.229841 -1.033206 11 6 0 -0.339380 -1.404830 0.509310 12 1 0 -0.240469 -2.477153 0.401303 13 1 0 -0.053375 -1.044755 1.493516 14 6 0 -0.332300 1.406134 0.509521 15 1 0 -0.228041 2.477966 0.401653 16 1 0 -0.048273 1.044241 1.493572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083761 0.000000 3 H 1.083294 1.818731 0.000000 4 C 1.396298 2.153689 2.155978 0.000000 5 H 2.155971 3.079154 2.488498 1.083309 0.000000 6 H 2.153841 2.480966 3.079290 1.083760 1.818702 7 C 2.702603 2.767571 3.395574 3.042844 3.874745 8 C 3.042341 3.335985 3.874261 2.702360 3.395421 9 H 3.426613 3.157899 4.144647 3.894151 4.824728 10 H 3.893474 4.005913 4.824110 3.426046 4.144191 11 C 2.077924 2.371954 2.362484 2.871195 3.546554 12 H 2.545188 2.539932 2.573110 3.660310 4.353548 13 H 2.332489 3.007611 2.301800 2.891179 3.240242 14 C 2.870519 3.549205 3.545871 2.077488 2.362141 15 H 3.659506 4.328878 4.352735 2.544441 2.572374 16 H 2.890486 3.771668 3.239497 2.332290 2.301795 6 7 8 9 10 6 H 0.000000 7 C 3.336463 0.000000 8 C 2.767250 1.399387 0.000000 9 H 4.006626 1.089498 2.148650 0.000000 10 H 3.157115 2.148615 1.089501 2.450798 0.000000 11 C 3.549818 1.391060 2.422486 2.151752 3.393915 12 H 4.329664 2.152052 3.400762 2.481349 4.277907 13 H 3.772303 2.162974 2.757161 3.092829 3.832196 14 C 2.371506 2.422600 1.391081 3.394049 2.151729 15 H 2.539071 3.400868 2.152084 4.278041 2.481323 16 H 3.007414 2.756952 2.162780 3.831978 3.092692 11 12 13 14 15 11 C 0.000000 12 H 1.082278 0.000000 13 H 1.086330 1.810993 0.000000 14 C 2.810973 3.885879 2.655730 0.000000 15 H 3.885884 4.955134 3.692186 1.082280 0.000000 16 H 2.655460 3.691911 2.089003 1.086275 1.811124 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4148077 3.9045690 2.4735351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1636608890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.002136 0.000005 0.000315 Rot= 0.999953 0.000017 0.009671 -0.000004 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111559283659 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. 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 -0.013950968 -0.008113792 0.005630168 2 1 0.000846274 0.000295546 -0.000236799 3 1 0.000782386 0.000314960 -0.000474614 4 6 -0.013961579 0.008172396 0.005682175 5 1 0.000793619 -0.000321310 -0.000478886 6 1 0.000865504 -0.000319911 -0.000252220 7 6 -0.002105176 0.005644500 -0.002587216 8 6 -0.002175807 -0.005610769 -0.002604764 9 1 -0.000433319 -0.000186542 0.000558754 10 1 -0.000440711 0.000190117 0.000562912 11 6 0.015788302 0.003604840 -0.003176794 12 1 0.000265122 0.000205826 -0.000181947 13 1 -0.001150077 -0.000400191 0.000450424 14 6 0.015767604 -0.003691383 -0.003218945 15 1 0.000248936 -0.000204666 -0.000166091 16 1 -0.001140111 0.000420379 0.000493844 ------------------------------------------------------------------- Cartesian Forces: Max 0.015788302 RMS 0.005052949 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016697 at pt 49 Maximum DWI gradient std dev = 0.028214799 at pt 32 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449813 -0.710119 -0.237033 2 1 0 1.337776 -1.240131 -1.176001 3 1 0 2.029715 -1.245705 0.505228 4 6 0 1.453200 0.703527 -0.236943 5 1 0 2.035792 1.236200 0.505338 6 1 0 1.343736 1.234230 -1.175846 7 6 0 -1.239319 -0.690609 -0.285863 8 6 0 -1.235747 0.696485 -0.285835 9 1 0 -1.834689 -1.223756 -1.025834 10 1 0 -1.828269 1.232699 -1.025873 11 6 0 -0.322077 -1.400862 0.505526 12 1 0 -0.237469 -2.474895 0.399107 13 1 0 -0.068149 -1.049597 1.502011 14 6 0 -0.315010 1.402075 0.505721 15 1 0 -0.225202 2.475723 0.399572 16 1 0 -0.063033 1.049324 1.502197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084032 0.000000 3 H 1.083554 1.818059 0.000000 4 C 1.413650 2.161703 2.163953 0.000000 5 H 2.163942 3.073490 2.481913 1.083575 0.000000 6 H 2.161739 2.474368 3.073541 1.084051 1.818055 7 C 2.689647 2.781320 3.408891 3.032436 3.881359 8 C 3.032021 3.341542 3.880867 2.689401 3.408844 9 H 3.416722 3.176060 4.156711 3.891913 4.834925 10 H 3.891354 4.020108 4.834336 3.416208 4.156392 11 C 2.041596 2.368223 2.356905 2.851547 3.537463 12 H 2.523100 2.546960 2.581142 3.655857 4.353302 13 H 2.333180 3.030623 2.330894 2.900328 3.262636 14 C 2.850903 3.541347 3.536732 2.041099 2.356647 15 H 3.655206 4.328152 4.352567 2.522471 2.580639 16 H 2.899873 3.791650 3.262008 2.333055 2.331034 6 7 8 9 10 6 H 0.000000 7 C 3.342043 0.000000 8 C 2.781191 1.387099 0.000000 9 H 4.020770 1.089159 2.143282 0.000000 10 H 3.175550 2.143267 1.089158 2.456464 0.000000 11 C 3.541985 1.404310 2.420725 2.159728 3.398447 12 H 4.328776 2.157907 3.394607 2.479298 4.278723 13 H 3.792124 2.167257 2.758347 3.088850 3.833679 14 C 2.367970 2.420801 1.404341 3.398540 2.159727 15 H 2.546530 3.394689 2.157932 4.278829 2.479280 16 H 3.030694 2.758292 2.167213 3.833614 3.088823 11 12 13 14 15 11 C 0.000000 12 H 1.082604 0.000000 13 H 1.086668 1.810123 0.000000 14 C 2.802945 3.879211 2.657861 0.000000 15 H 3.879242 4.950633 3.697014 1.082614 0.000000 16 H 2.657793 3.696939 2.098926 1.086688 1.810165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4257368 3.9383180 2.4885655 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2395868454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000205 0.000000 0.000162 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107311613791 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. 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 -0.029472374 -0.016179522 0.012048740 2 1 0.001759505 0.000628332 -0.000541909 3 1 0.001753298 0.000637363 -0.000954662 4 6 -0.029429812 0.016303975 0.012074483 5 1 0.001752316 -0.000648450 -0.000957956 6 1 0.001762840 -0.000645181 -0.000542715 7 6 -0.003996208 0.010446961 -0.005157736 8 6 -0.004072660 -0.010412595 -0.005157845 9 1 -0.001037131 -0.000450590 0.001249125 10 1 -0.001040651 0.000456773 0.001252530 11 6 0.032880843 0.007772886 -0.007407842 12 1 0.000498341 0.000406593 -0.000360385 13 1 -0.002350843 -0.000855100 0.001115582 14 6 0.032852593 -0.007927440 -0.007420032 15 1 0.000486871 -0.000407310 -0.000355474 16 1 -0.002346929 0.000873305 0.001116096 ------------------------------------------------------------------- Cartesian Forces: Max 0.032880843 RMS 0.010496479 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013425 at pt 17 Maximum DWI gradient std dev = 0.010494084 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52257 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434199 -0.718608 -0.230609 2 1 0 1.348664 -1.236323 -1.179810 3 1 0 2.041095 -1.241870 0.499591 4 6 0 1.437610 0.712082 -0.230508 5 1 0 2.047163 1.232298 0.499689 6 1 0 1.354630 1.230335 -1.179662 7 6 0 -1.241405 -0.685245 -0.288589 8 6 0 -1.237869 0.691138 -0.288561 9 1 0 -1.841608 -1.226807 -1.017822 10 1 0 -1.835203 1.235790 -1.017845 11 6 0 -0.304690 -1.396805 0.501502 12 1 0 -0.234395 -2.472550 0.396871 13 1 0 -0.082659 -1.054842 1.509539 14 6 0 -0.297639 1.397936 0.501691 15 1 0 -0.222188 2.473374 0.397360 16 1 0 -0.077514 1.054668 1.509725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084585 0.000000 3 H 1.084121 1.816557 0.000000 4 C 1.430694 2.169186 2.171443 0.000000 5 H 2.171427 3.066383 2.474175 1.084143 0.000000 6 H 2.169196 2.466666 3.066419 1.084604 1.816542 7 C 2.676439 2.793996 3.421383 3.022088 3.887548 8 C 3.021703 3.346577 3.887069 2.676191 3.421349 9 H 3.407181 3.194396 4.168711 3.890042 4.844851 10 H 3.889524 4.034177 4.844285 3.406681 4.168415 11 C 2.004912 2.363502 2.350897 2.831758 3.527520 12 H 2.500850 2.553479 2.589011 3.651176 4.352238 13 H 2.332815 3.051920 2.359090 2.908780 3.284349 14 C 2.831128 3.532291 3.526791 2.004395 2.350646 15 H 3.650577 4.326302 4.351544 2.500260 2.588570 16 H 2.908358 3.810015 3.283741 2.332675 2.359232 6 7 8 9 10 6 H 0.000000 7 C 3.347067 0.000000 8 C 2.793895 1.376388 0.000000 9 H 4.034808 1.088721 2.138886 0.000000 10 H 3.193940 2.138875 1.088719 2.462605 0.000000 11 C 3.532920 1.417037 2.419613 2.167801 3.403151 12 H 4.326872 2.162957 3.389056 2.477170 4.279696 13 H 3.810464 2.170843 2.759732 3.083996 3.834850 14 C 2.363267 2.419686 1.417073 3.403239 2.167806 15 H 2.553135 3.389131 2.162976 4.279790 2.477143 16 H 3.051999 2.759687 2.170809 3.834794 3.083972 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 H 1.087371 1.808577 0.000000 14 C 2.794750 3.872422 2.660470 0.000000 15 H 3.872459 4.945940 3.701989 1.083118 0.000000 16 H 2.660421 3.701935 2.109516 1.087392 1.808595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4369836 3.9731663 2.5034630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3260181091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100397265080 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. 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 -0.041966445 -0.021841506 0.017420653 2 1 0.002319284 0.000956067 -0.000666155 3 1 0.002367530 0.000969005 -0.001334013 4 6 -0.041893593 0.022019114 0.017444859 5 1 0.002363683 -0.000982672 -0.001336048 6 1 0.002317510 -0.000972401 -0.000666862 7 6 -0.004938735 0.012420929 -0.006879020 8 6 -0.005020242 -0.012383001 -0.006877512 9 1 -0.001583040 -0.000710799 0.001893532 10 1 -0.001584735 0.000719701 0.001896608 11 6 0.046268426 0.011314452 -0.011328790 12 1 0.000739881 0.000572080 -0.000532124 13 1 -0.003173232 -0.001220763 0.001418740 14 6 0.046221897 -0.011526916 -0.011343289 15 1 0.000727988 -0.000573321 -0.000528244 16 1 -0.003166178 0.001240031 0.001417665 ------------------------------------------------------------------- Cartesian Forces: Max 0.046268426 RMS 0.014723660 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021086 at pt 28 Maximum DWI gradient std dev = 0.006511385 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78385 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418230 -0.726646 -0.223934 2 1 0 1.358604 -1.231980 -1.182765 3 1 0 2.051532 -1.237490 0.493872 4 6 0 1.421670 0.720188 -0.223824 5 1 0 2.057580 1.227859 0.493962 6 1 0 1.364557 1.225926 -1.182619 7 6 0 -1.243138 -0.680889 -0.291115 8 6 0 -1.239631 0.686795 -0.291087 9 1 0 -1.848989 -1.230186 -1.009050 10 1 0 -1.842587 1.239210 -1.009061 11 6 0 -0.287209 -1.392470 0.497026 12 1 0 -0.230844 -2.469988 0.394368 13 1 0 -0.096435 -1.060210 1.515810 14 6 0 -0.280177 1.393522 0.497209 15 1 0 -0.218686 2.470806 0.394871 16 1 0 -0.091257 1.060115 1.515989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085484 0.000000 3 H 1.085025 1.814191 0.000000 4 C 1.446838 2.175892 2.178145 0.000000 5 H 2.178126 3.057906 2.465357 1.085048 0.000000 6 H 2.175890 2.457914 3.057937 1.085505 1.814169 7 C 2.662609 2.804961 3.432325 3.011436 3.892866 8 C 3.011070 3.350763 3.892400 2.662360 3.432295 9 H 3.397746 3.212294 4.180058 3.888155 4.854103 10 H 3.887665 4.047787 4.853557 3.397257 4.179774 11 C 1.967645 2.357150 2.343872 2.811266 3.516273 12 H 2.478100 2.558585 2.595802 3.645570 4.349814 13 H 2.330705 3.070660 2.385277 2.915611 3.304424 14 C 2.810648 3.521531 3.515551 1.967117 2.343621 15 H 3.645012 4.322893 4.349155 2.477542 2.595404 16 H 2.915201 3.826104 3.303825 2.330547 2.385410 6 7 8 9 10 6 H 0.000000 7 C 3.351239 0.000000 8 C 2.804869 1.367689 0.000000 9 H 4.048394 1.088215 2.135792 0.000000 10 H 3.211865 2.135783 1.088212 2.469405 0.000000 11 C 3.522150 1.428745 2.419002 2.175719 3.407820 12 H 4.323422 2.166911 3.384195 2.474891 4.280827 13 H 3.826544 2.173429 2.761123 3.078190 3.835539 14 C 2.356918 2.419077 1.428785 3.407908 2.175727 15 H 2.558292 3.384267 2.166924 4.280914 2.474855 16 H 3.070729 2.761078 2.173397 3.835482 3.078166 11 12 13 14 15 11 C 0.000000 12 H 1.083864 0.000000 13 H 1.088446 1.806426 0.000000 14 C 2.786001 3.865194 2.663102 0.000000 15 H 3.865234 4.940809 3.706686 1.083879 0.000000 16 H 2.663055 3.706636 2.120332 1.088468 1.806430 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4496534 4.0104313 2.5188230 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4336424140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916263623144E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.17D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.15D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.87D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. 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 -0.050537380 -0.024360925 0.021312486 2 1 0.002455976 0.001244676 -0.000578755 3 1 0.002527994 0.001261827 -0.001557747 4 6 -0.050447204 0.024574858 0.021334398 5 1 0.002521695 -0.001276344 -0.001559326 6 1 0.002450857 -0.001260609 -0.000578591 7 6 -0.004769442 0.011862159 -0.007527184 8 6 -0.004844970 -0.011825373 -0.007525195 9 1 -0.001974755 -0.000922007 0.002424857 10 1 -0.001974893 0.000932763 0.002427641 11 6 0.054826291 0.014119260 -0.014747750 12 1 0.001011061 0.000719888 -0.000701025 13 1 -0.003507335 -0.001444185 0.001369138 14 6 0.054761512 -0.014367392 -0.014762534 15 1 0.000998673 -0.000722285 -0.000697540 16 1 -0.003498081 0.001463689 0.001367127 ------------------------------------------------------------------- Cartesian Forces: Max 0.054826291 RMS 0.017432147 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018837 at pt 45 Maximum DWI gradient std dev = 0.004534126 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04512 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401928 -0.734157 -0.217010 2 1 0 1.367316 -1.227157 -1.184771 3 1 0 2.060704 -1.232621 0.488222 4 6 0 1.405397 0.727767 -0.216894 5 1 0 2.066727 1.222937 0.488308 6 1 0 1.373246 1.221047 -1.184623 7 6 0 -1.244487 -0.677463 -0.293419 8 6 0 -1.241001 0.683379 -0.293390 9 1 0 -1.856694 -1.233865 -0.999530 10 1 0 -1.850290 1.242930 -0.999531 11 6 0 -0.269685 -1.387851 0.492075 12 1 0 -0.226664 -2.467189 0.391527 13 1 0 -0.109170 -1.065574 1.520702 14 6 0 -0.262675 1.388824 0.492254 15 1 0 -0.214551 2.467995 0.392043 16 1 0 -0.103957 1.065549 1.520872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 H 1.086188 1.811001 0.000000 4 C 1.461928 2.181734 2.183973 0.000000 5 H 2.183952 3.048168 2.455565 1.086214 0.000000 6 H 2.181724 2.448211 3.048196 1.086674 1.810972 7 C 2.648125 2.813927 3.441432 3.000402 3.897018 8 C 3.000052 3.353807 3.896566 2.647876 3.441401 9 H 3.388312 3.229334 4.190395 3.886097 4.862382 10 H 3.885632 4.060619 4.861855 3.387833 4.190118 11 C 1.929872 2.348916 2.335557 2.790049 3.503576 12 H 2.454797 2.561868 2.601069 3.638893 4.345806 13 H 2.326564 3.086374 2.408791 2.920484 3.322296 14 C 2.789445 3.508936 3.502867 1.929339 2.335304 15 H 3.638369 4.317730 4.345181 2.454268 2.600705 16 H 2.920079 3.839485 3.321702 2.326387 2.408906 6 7 8 9 10 6 H 0.000000 7 C 3.354268 0.000000 8 C 2.813836 1.360846 0.000000 9 H 4.061202 1.087645 2.133901 0.000000 10 H 3.228920 2.133893 1.087643 2.476803 0.000000 11 C 3.509542 1.439406 2.418760 2.183390 3.412361 12 H 4.318223 2.169847 3.379951 2.472474 4.282077 13 H 3.839920 2.174997 2.762392 3.071438 3.835657 14 C 2.348681 2.418838 1.439449 3.412449 2.183399 15 H 2.561612 3.380019 2.169856 4.282157 2.472429 16 H 3.086425 2.762345 2.174964 3.835598 3.071413 11 12 13 14 15 11 C 0.000000 12 H 1.084865 0.000000 13 H 1.089817 1.803708 0.000000 14 C 2.776683 3.857496 2.665584 0.000000 15 H 3.857537 4.935199 3.710942 1.084882 0.000000 16 H 2.665532 3.710891 2.131129 1.089841 1.803703 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4641122 4.0504270 2.5348049 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5662152883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817506268626E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=5.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.055878052 -0.024604850 0.023939887 2 1 0.002283691 0.001470660 -0.000367462 3 1 0.002359606 0.001490300 -0.001637486 4 6 -0.055779298 0.024839713 0.023958419 5 1 0.002351482 -0.001504070 -0.001638677 6 1 0.002276213 -0.001485135 -0.000366779 7 6 -0.003889445 0.010046670 -0.007433443 8 6 -0.003953701 -0.010014365 -0.007431234 9 1 -0.002220013 -0.001079400 0.002842434 10 1 -0.002218911 0.001091262 0.002844896 11 6 0.059554861 0.016206560 -0.017591968 12 1 0.001291339 0.000843685 -0.000863136 13 1 -0.003469753 -0.001544371 0.001106135 14 6 0.059472550 -0.016472139 -0.017605337 15 1 0.001278675 -0.000847351 -0.000859968 16 1 -0.003459243 0.001562830 0.001103720 ------------------------------------------------------------------- Cartesian Forces: Max 0.059554861 RMS 0.018976252 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014016 at pt 45 Maximum DWI gradient std dev = 0.003306828 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30639 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385342 -0.741109 -0.209854 2 1 0 1.374610 -1.221916 -1.185812 3 1 0 2.068412 -1.227334 0.482790 4 6 0 1.388840 0.734788 -0.209733 5 1 0 2.074406 1.217605 0.482872 6 1 0 1.380512 1.215761 -1.185662 7 6 0 -1.245448 -0.674828 -0.295500 8 6 0 -1.241979 0.680752 -0.295470 9 1 0 -1.864614 -1.237800 -0.989266 10 1 0 -1.858205 1.246907 -0.989259 11 6 0 -0.252171 -1.382974 0.486658 12 1 0 -0.221770 -2.464159 0.388303 13 1 0 -0.120648 -1.070843 1.524190 14 6 0 -0.245187 1.383870 0.486834 15 1 0 -0.209701 2.464951 0.388828 16 1 0 -0.115398 1.070877 1.524351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088019 0.000000 3 H 1.087545 1.807103 0.000000 4 C 1.475901 2.186693 2.188911 0.000000 5 H 2.188890 3.037348 2.444947 1.087572 0.000000 6 H 2.186678 2.437684 3.037375 1.088044 1.807068 7 C 2.633018 2.820756 3.448575 2.988954 3.899819 8 C 2.988618 3.355502 3.899381 2.632771 3.448541 9 H 3.378817 3.245220 4.199495 3.883780 4.869505 10 H 3.883334 4.072446 4.868996 3.378348 4.199221 11 C 1.891711 2.338698 2.325800 2.768176 3.489411 12 H 2.430947 2.563090 2.604534 3.631112 4.340133 13 H 2.320267 3.098827 2.429195 2.923243 3.337604 14 C 2.767586 3.494511 3.488717 1.891179 2.325547 15 H 3.630620 4.310745 4.339539 2.430447 2.604200 16 H 2.922838 3.849936 3.337013 2.320073 2.429290 6 7 8 9 10 6 H 0.000000 7 C 3.355947 0.000000 8 C 2.820662 1.355584 0.000000 9 H 4.073006 1.087022 2.133042 0.000000 10 H 3.244817 2.133035 1.087019 2.484715 0.000000 11 C 3.495101 1.449082 2.418762 2.190753 3.416716 12 H 4.311204 2.171913 3.376216 2.469937 4.283411 13 H 3.850368 2.175609 2.763445 3.063781 3.835166 14 C 2.338461 2.418843 1.449127 3.416806 2.190762 15 H 2.562864 3.376283 2.171918 4.283485 2.469883 16 H 3.098856 2.763396 2.175576 3.835103 3.063756 11 12 13 14 15 11 C 0.000000 12 H 1.086075 0.000000 13 H 1.091420 1.800499 0.000000 14 C 2.766852 3.849361 2.667814 0.000000 15 H 3.849402 4.929124 3.714675 1.086094 0.000000 16 H 2.667752 3.714620 2.141726 1.091445 1.800485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4805404 4.0932520 2.5514755 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7254693142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713067963674E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.67D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.058735625 -0.023496124 0.025556905 2 1 0.001927838 0.001630479 -0.000110186 3 1 0.001999027 0.001648629 -0.001603696 4 6 -0.058633045 0.023739957 0.025571057 5 1 0.001989695 -0.001660720 -0.001604537 6 1 0.001918815 -0.001642845 -0.000109283 7 6 -0.002691208 0.007943721 -0.006939256 8 6 -0.002743665 -0.007917408 -0.006936998 9 1 -0.002349036 -0.001186483 0.003163384 10 1 -0.002347003 0.001198855 0.003165508 11 6 0.061522406 0.017587910 -0.019808109 12 1 0.001555000 0.000935042 -0.001012057 13 1 -0.003195199 -0.001556034 0.000748721 14 6 0.061423893 -0.017857679 -0.019818558 15 1 0.001542316 -0.000939896 -0.001009197 16 1 -0.003184208 0.001572596 0.000746302 ------------------------------------------------------------------- Cartesian Forces: Max 0.061522406 RMS 0.019694919 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010196 at pt 45 Maximum DWI gradient std dev = 0.002477544 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56766 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368531 -0.747505 -0.202488 2 1 0 1.380400 -1.216323 -1.185937 3 1 0 2.074573 -1.221709 0.477699 4 6 0 1.372058 0.741253 -0.202364 5 1 0 2.080534 1.211942 0.477778 6 1 0 1.386271 1.210129 -1.185783 7 6 0 -1.246034 -0.672828 -0.297371 8 6 0 -1.242578 0.678760 -0.297340 9 1 0 -1.872676 -1.241952 -0.978246 10 1 0 -1.866258 1.251102 -0.978233 11 6 0 -0.234716 -1.377886 0.480801 12 1 0 -0.216133 -2.460929 0.384661 13 1 0 -0.130750 -1.075962 1.526327 14 6 0 -0.227761 1.378706 0.480974 15 1 0 -0.204107 2.461703 0.385196 16 1 0 -0.125464 1.076048 1.526481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089542 0.000000 3 H 1.089045 1.802661 0.000000 4 C 1.488762 2.190796 2.192996 0.000000 5 H 2.192975 3.025657 2.433658 1.089073 0.000000 6 H 2.190779 2.426459 3.025685 1.089569 1.802621 7 C 2.617351 2.825436 3.453756 2.977089 3.901188 8 C 2.976763 3.355735 3.900764 2.617107 3.453718 9 H 3.369228 3.259799 4.207250 3.881159 4.875394 10 H 3.880731 4.083150 4.874903 3.368770 4.206979 11 C 1.853285 2.326524 2.314566 2.745758 3.473845 12 H 2.406601 2.562175 2.606081 3.622281 4.332820 13 H 2.311824 3.107998 2.446286 2.923881 3.350185 14 C 2.745185 3.478354 3.473170 1.852760 2.314314 15 H 3.621819 4.301976 4.332258 2.406132 2.605774 16 H 2.923474 3.857434 3.349596 2.311615 2.446359 6 7 8 9 10 6 H 0.000000 7 C 3.356163 0.000000 8 C 2.825337 1.351592 0.000000 9 H 4.083688 1.086357 2.133023 0.000000 10 H 3.259402 2.133017 1.086355 2.493063 0.000000 11 C 3.478926 1.457882 2.418901 2.197773 3.420861 12 H 4.302402 2.173285 3.372886 2.467296 4.284806 13 H 3.857863 2.175373 2.764231 3.055281 3.834063 14 C 2.326284 2.418986 1.457927 3.420952 2.197781 15 H 2.561975 3.372951 2.173285 4.284876 2.467233 16 H 3.108005 2.764178 2.175341 3.833997 3.055258 11 12 13 14 15 11 C 0.000000 12 H 1.087460 0.000000 13 H 1.093203 1.796893 0.000000 14 C 2.756601 3.840860 2.669751 0.000000 15 H 3.840901 4.922646 3.717880 1.087481 0.000000 16 H 2.669677 3.717819 2.152017 1.093229 1.796873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4989760 4.1388630 2.5688346 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9115797743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000027 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606748500081E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.059603268 -0.021628188 0.026329011 2 1 0.001484302 0.001729085 0.000142313 3 1 0.001547753 0.001739904 -0.001486566 4 6 -0.059499176 0.021871382 0.026337931 5 1 0.001537805 -0.001749888 -0.001487078 6 1 0.001474430 -0.001739107 0.000143203 7 6 -0.001419737 0.006026192 -0.006257957 8 6 -0.001462101 -0.006006203 -0.006255745 9 1 -0.002389147 -0.001248455 0.003402706 10 1 -0.002386494 0.001260884 0.003404476 11 6 0.061420931 0.018278493 -0.021363645 12 1 0.001781055 0.000988863 -0.001143233 13 1 -0.002786875 -0.001510079 0.000373623 14 6 0.061307976 -0.018542484 -0.021369864 15 1 0.001768580 -0.000994712 -0.001140658 16 1 -0.002776035 0.001524314 0.000371484 ------------------------------------------------------------------- Cartesian Forces: Max 0.061420931 RMS 0.019789221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0039012544 Current lowest Hessian eigenvalue = 0.0003010760 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007940 at pt 45 Maximum DWI gradient std dev = 0.001968279 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82894 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351551 -0.753363 -0.194936 2 1 0 1.384684 -1.210421 -1.185233 3 1 0 2.079189 -1.215811 0.473045 4 6 0 1.355108 0.747181 -0.194810 5 1 0 2.085117 1.206012 0.473124 6 1 0 1.390521 1.204197 -1.185077 7 6 0 -1.246266 -0.671318 -0.299052 8 6 0 -1.242821 0.677254 -0.299020 9 1 0 -1.880838 -1.246292 -0.966429 10 1 0 -1.874411 1.255484 -0.966411 11 6 0 -0.217361 -1.372643 0.474537 12 1 0 -0.209758 -2.457545 0.380572 13 1 0 -0.139444 -1.080922 1.527216 14 6 0 -0.210440 1.373390 0.474709 15 1 0 -0.197773 2.458298 0.381115 16 1 0 -0.134122 1.081052 1.527363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091186 0.000000 3 H 1.090649 1.797846 0.000000 4 C 1.500548 2.194087 2.196283 0.000000 5 H 2.196264 3.013288 2.421830 1.090676 0.000000 6 H 2.194069 2.414626 3.013316 1.091213 1.797802 7 C 2.601196 2.828046 3.457059 2.964818 3.901119 8 C 2.964501 3.354471 3.900709 2.600958 3.457016 9 H 3.359541 3.273040 4.213647 3.878230 4.880051 10 H 3.877817 4.092709 4.879578 3.359096 4.213379 11 C 1.814713 2.312509 2.301899 2.722928 3.457003 12 H 2.381833 2.559161 2.605712 3.612497 4.323964 13 H 2.301341 3.114019 2.460042 2.922502 3.360037 14 C 2.722374 3.460622 3.456351 1.814203 2.301651 15 H 3.612064 4.291517 4.323434 2.381397 2.605431 16 H 2.922092 3.862098 3.359451 2.301121 2.460093 6 7 8 9 10 6 H 0.000000 7 C 3.354883 0.000000 8 C 2.827942 1.348576 0.000000 9 H 4.093225 1.085666 2.133666 0.000000 10 H 3.272648 2.133659 1.085663 2.501785 0.000000 11 C 3.461171 1.465927 2.419099 2.204428 3.424792 12 H 4.291911 2.174130 3.369870 2.464559 4.286259 13 H 3.862525 2.174416 2.764735 3.045992 3.832372 14 C 2.312270 2.419188 1.465972 3.424885 2.204433 15 H 2.558985 3.369934 2.174127 4.286323 2.464487 16 H 3.114006 2.764680 2.174383 3.832303 3.045971 11 12 13 14 15 11 C 0.000000 12 H 1.088989 0.000000 13 H 1.095129 1.792994 0.000000 14 C 2.746042 3.832091 2.671414 0.000000 15 H 3.832130 4.915857 3.720622 1.089011 0.000000 16 H 2.671328 3.720554 2.161980 1.095156 1.792970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5193561 4.1871380 2.5868368 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1237303927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501500693463E-01 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.058749162 -0.019323914 0.026340281 2 1 0.001020966 0.001773799 0.000359942 3 1 0.001075179 0.001770187 -0.001311589 4 6 -0.058644768 0.019558198 0.026343357 5 1 0.001065148 -0.001778005 -0.001311833 6 1 0.001010840 -0.001781489 0.000360606 7 6 -0.000209798 0.004451230 -0.005502186 8 6 -0.000244519 -0.004437223 -0.005500083 9 1 -0.002360942 -0.001270260 0.003569152 10 1 -0.002357952 0.001282382 0.003570566 11 6 0.059624435 0.018289571 -0.022231967 12 1 0.001953962 0.001002070 -0.001253665 13 1 -0.002317370 -0.001430639 0.000026646 14 6 0.059499222 -0.018539700 -0.022232864 15 1 0.001941922 -0.001008623 -0.001251363 16 1 -0.002307164 0.001442415 0.000025002 ------------------------------------------------------------------- Cartesian Forces: Max 0.059624435 RMS 0.019356665 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006798 at pt 67 Maximum DWI gradient std dev = 0.001661145 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09023 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334452 -0.758708 -0.187218 2 1 0 1.387520 -1.204228 -1.183804 3 1 0 2.082322 -1.209684 0.468901 4 6 0 1.338040 0.752592 -0.187092 5 1 0 2.088215 1.199861 0.468979 6 1 0 1.393322 1.197981 -1.183646 7 6 0 -1.246164 -0.670172 -0.300563 8 6 0 -1.242729 0.676112 -0.300531 9 1 0 -1.889101 -1.250804 -0.953731 10 1 0 -1.882663 1.260038 -0.953708 11 6 0 -0.200141 -1.367308 0.467895 12 1 0 -0.202656 -2.454061 0.375986 13 1 0 -0.146763 -1.085754 1.526978 14 6 0 -0.193259 1.367983 0.468068 15 1 0 -0.190712 2.454790 0.376536 16 1 0 -0.141407 1.085922 1.527119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092927 0.000000 3 H 1.092328 1.792823 0.000000 4 C 1.511304 2.196595 2.198820 0.000000 5 H 2.198805 3.000384 2.409552 1.092355 0.000000 6 H 2.196580 2.402215 3.000413 1.092953 1.792777 7 C 2.584621 2.828713 3.458608 2.952159 3.899654 8 C 2.951849 3.351725 3.899258 2.584393 3.458562 9 H 3.349775 3.285018 4.218740 3.875018 4.883533 10 H 3.874618 4.101176 4.883077 3.349347 4.218474 11 C 1.776103 2.296818 2.287899 2.699812 3.439030 12 H 2.356718 2.554150 2.603503 3.601864 4.313685 13 H 2.288979 3.117114 2.470568 2.919279 3.367272 14 C 2.699280 3.441484 3.438406 1.775617 2.287660 15 H 3.601460 4.279473 4.313187 2.356319 2.603249 16 H 2.918864 3.864131 3.366690 2.288753 2.470599 6 7 8 9 10 6 H 0.000000 7 C 3.352121 0.000000 8 C 2.828605 1.346288 0.000000 9 H 4.101671 1.084956 2.134823 0.000000 10 H 3.284630 2.134817 1.084954 2.510851 0.000000 11 C 3.442007 1.473326 2.419304 2.210696 3.428525 12 H 4.279837 2.174601 3.367107 2.461721 4.287778 13 H 3.864555 2.172855 2.764978 3.035934 3.830129 14 C 2.296584 2.419396 1.473370 3.428620 2.210698 15 H 2.553998 3.367170 2.174594 4.287839 2.461641 16 H 3.117082 2.764919 2.172824 3.830057 3.035917 11 12 13 14 15 11 C 0.000000 12 H 1.090636 0.000000 13 H 1.097168 1.788903 0.000000 14 C 2.735299 3.823164 2.672877 0.000000 15 H 3.823201 4.908866 3.723023 1.090659 0.000000 16 H 2.672778 3.722948 2.171682 1.097195 1.788875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5415635 4.2379297 2.6054104 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3606258235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 -0.000181 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399912479852E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.056279216 -0.016738531 0.025615606 2 1 0.000585138 0.001771212 0.000525799 3 1 0.000627946 0.001745641 -0.001099203 4 6 -0.056175605 0.016956427 0.025612510 5 1 0.000618305 -0.001751477 -0.001099236 6 1 0.000575252 -0.001776864 0.000526128 7 6 0.000864096 0.003224458 -0.004725314 8 6 0.000834611 -0.003215717 -0.004723327 9 1 -0.002278903 -0.001255238 0.003665500 10 1 -0.002275854 0.001266764 0.003666560 11 6 0.056295376 0.017617752 -0.022378816 12 1 0.002062139 0.000972418 -0.001341263 13 1 -0.001837008 -0.001335924 -0.000265558 14 6 0.056160769 -0.017846907 -0.022373603 15 1 0.002050754 -0.000979341 -0.001339217 16 1 -0.001827798 0.001345329 -0.000266567 ------------------------------------------------------------------- Cartesian Forces: Max 0.056295376 RMS 0.018430548 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001489123 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35152 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317280 -0.763548 -0.179346 2 1 0 1.389003 -1.197722 -1.181756 3 1 0 2.084063 -1.203343 0.465322 4 6 0 1.320901 0.757498 -0.179222 5 1 0 2.089921 1.193500 0.465400 6 1 0 1.394769 1.191456 -1.181597 7 6 0 -1.245744 -0.669295 -0.301925 8 6 0 -1.242318 0.675236 -0.301893 9 1 0 -1.897513 -1.255492 -0.939996 10 1 0 -1.891063 1.264768 -0.939970 11 6 0 -0.183093 -1.361947 0.460898 12 1 0 -0.194826 -2.450542 0.370820 13 1 0 -0.152786 -1.090540 1.525733 14 6 0 -0.176255 1.362554 0.461073 15 1 0 -0.182924 2.451245 0.371379 16 1 0 -0.147398 1.090740 1.525872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094750 0.000000 3 H 1.094062 1.787737 0.000000 4 C 1.521050 2.198316 2.200625 0.000000 5 H 2.200615 2.987030 2.396850 1.094087 0.000000 6 H 2.198307 2.389184 2.987060 1.094775 1.787691 7 C 2.567684 2.827583 3.458538 2.939125 3.896852 8 C 2.938819 3.347533 3.896471 2.567470 3.458490 9 H 3.339984 3.295902 4.222627 3.871575 4.885932 10 H 3.871187 4.108668 4.885493 3.339577 4.222367 11 C 1.737560 2.279642 2.272701 2.676527 3.420077 12 H 2.331329 2.547266 2.599571 3.590472 4.302099 13 H 2.274932 3.117547 2.478042 2.914424 3.372074 14 C 2.676022 3.421101 3.419485 1.737108 2.272477 15 H 3.590098 4.265927 4.301635 2.330972 2.599343 16 H 2.914006 3.863784 3.371498 2.274708 2.478055 6 7 8 9 10 6 H 0.000000 7 C 3.347913 0.000000 8 C 2.827471 1.344535 0.000000 9 H 4.109142 1.084234 2.136391 0.000000 10 H 3.295521 2.136384 1.084233 2.520268 0.000000 11 C 3.421594 1.480166 2.419488 2.216544 3.432087 12 H 4.266258 2.174823 3.364561 2.458765 4.289396 13 H 3.864204 2.170792 2.765006 3.025078 3.827372 14 C 2.279421 2.419583 1.480207 3.432184 2.216541 15 H 2.547139 3.364623 2.174814 4.289454 2.458679 16 H 3.117501 2.764946 2.170764 3.827297 3.025067 11 12 13 14 15 11 C 0.000000 12 H 1.092378 0.000000 13 H 1.099298 1.784711 0.000000 14 C 2.724510 3.814209 2.674270 0.000000 15 H 3.814243 4.901801 3.725277 1.092400 0.000000 16 H 2.674157 3.725193 2.181287 1.099323 1.784682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5654556 4.2910980 2.6244675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6208158600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 -0.000203 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304502977341E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.052183974 -0.013932038 0.024137895 2 1 0.000210043 0.001725390 0.000630694 3 1 0.000237950 0.001670630 -0.000865205 4 6 -0.052082918 0.014126383 0.024128771 5 1 0.000229096 -0.001674826 -0.000865084 6 1 0.000200787 -0.001729415 0.000630617 7 6 0.001754720 0.002293462 -0.003947550 8 6 0.001728405 -0.002289043 -0.003945626 9 1 -0.002152665 -0.001204380 0.003688756 10 1 -0.002149838 0.001215065 0.003689472 11 6 0.051460458 0.016239871 -0.021755962 12 1 0.002096047 0.000897698 -0.001404264 13 1 -0.001381047 -0.001239644 -0.000487704 14 6 0.051320467 -0.016441431 -0.021744339 15 1 0.002085548 -0.000904637 -0.001402460 16 1 -0.001373078 0.001246916 -0.000488012 ------------------------------------------------------------------- Cartesian Forces: Max 0.052183974 RMS 0.017004464 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431033 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61282 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300081 -0.767871 -0.171324 2 1 0 1.389251 -1.190831 -1.179188 3 1 0 2.084514 -1.196767 0.462363 4 6 0 1.303736 0.761884 -0.171204 5 1 0 2.090338 1.186909 0.462442 6 1 0 1.394981 1.184551 -1.179030 7 6 0 -1.245007 -0.668611 -0.303153 8 6 0 -1.241590 0.674554 -0.303120 9 1 0 -1.906191 -1.260379 -0.924954 10 1 0 -1.899730 1.269698 -0.924926 11 6 0 -0.166261 -1.356648 0.453548 12 1 0 -0.186234 -2.447066 0.364925 13 1 0 -0.157629 -1.095434 1.523588 14 6 0 -0.159471 1.357190 0.453729 15 1 0 -0.174373 2.447741 0.365490 16 1 0 -0.152210 1.095659 1.523726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096647 0.000000 3 H 1.095831 1.782727 0.000000 4 C 1.529760 2.199191 2.201667 0.000000 5 H 2.201666 2.973234 2.383683 1.095855 0.000000 6 H 2.199189 2.375389 2.973265 1.096671 1.782683 7 C 2.550432 2.824794 3.456974 2.925716 3.892765 8 C 2.925415 3.341927 3.892399 2.550237 3.456926 9 H 3.330270 3.305965 4.225449 3.867986 4.887364 10 H 3.867609 4.115367 4.886944 3.329890 4.225197 11 C 1.699200 2.261180 2.256463 2.653183 3.400294 12 H 2.305729 2.538614 2.594038 3.578380 4.289296 13 H 2.259412 3.115595 2.482674 2.908184 3.374681 14 C 2.652710 3.399613 3.399741 1.698795 2.256261 15 H 3.578037 4.250901 4.288868 2.305419 2.593841 16 H 2.907764 3.861332 3.374114 2.259197 2.482675 6 7 8 9 10 6 H 0.000000 7 C 3.342291 0.000000 8 C 2.824681 1.343169 0.000000 9 H 4.115820 1.083508 2.138302 0.000000 10 H 3.305592 2.138295 1.083507 2.530085 0.000000 11 C 3.400070 1.486500 2.419640 2.221911 3.435520 12 H 4.251197 2.174909 3.362227 2.455660 4.291167 13 H 3.861745 2.168306 2.764903 3.013309 3.824132 14 C 2.260979 2.419737 1.486537 3.435617 2.221901 15 H 2.538516 3.362290 2.174899 4.291223 2.455569 16 H 3.115541 2.764841 2.168282 3.824055 3.013306 11 12 13 14 15 11 C 0.000000 12 H 1.094196 0.000000 13 H 1.101496 1.780513 0.000000 14 C 2.713846 3.805386 2.675811 0.000000 15 H 3.805416 4.894821 3.727674 1.094216 0.000000 16 H 2.675685 3.727583 2.191100 1.101520 1.780485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908783 4.3465297 2.6439016 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9028538119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000178 0.000000 0.000293 Rot= 1.000000 -0.000001 -0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217900878006E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.046371396 -0.010916876 0.021860261 2 1 -0.000079950 0.001636334 0.000669824 3 1 -0.000071972 0.001546354 -0.000621668 4 6 -0.046276196 0.011080751 0.021845990 5 1 -0.000079717 -0.001549357 -0.000621448 6 1 -0.000088272 -0.001639237 0.000669338 7 6 0.002420890 0.001591906 -0.003169387 8 6 0.002396092 -0.001590655 -0.003167420 9 1 -0.001987586 -0.001115252 0.003629265 10 1 -0.001985270 0.001124876 0.003629659 11 6 0.045061656 0.014113102 -0.020300710 12 1 0.002046012 0.000775370 -0.001440669 13 1 -0.000974857 -0.001152377 -0.000630584 14 6 0.044922151 -0.014280836 -0.020283147 15 1 0.002036675 -0.000781960 -0.001439114 16 1 -0.000968259 0.001157857 -0.000630191 ------------------------------------------------------------------- Cartesian Forces: Max 0.046371396 RMS 0.015047465 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001508538 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87411 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282912 -0.771619 -0.163142 2 1 0 1.388393 -1.183414 -1.176187 3 1 0 2.083773 -1.189890 0.460109 4 6 0 1.286603 0.765690 -0.163029 5 1 0 2.089564 1.180019 0.460188 6 1 0 1.394086 1.177121 -1.176032 7 6 0 -1.243939 -0.668069 -0.304254 8 6 0 -1.240532 0.674011 -0.304220 9 1 0 -1.915367 -1.265516 -0.908127 10 1 0 -1.908896 1.274879 -0.908098 11 6 0 -0.149712 -1.351538 0.445819 12 1 0 -0.176777 -2.443748 0.358011 13 1 0 -0.161437 -1.100712 1.520619 14 6 0 -0.142977 1.352020 0.446008 15 1 0 -0.164957 2.444394 0.358583 16 1 0 -0.155991 1.100960 1.520760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098618 0.000000 3 H 1.097620 1.777937 0.000000 4 C 1.537313 2.199058 2.201834 0.000000 5 H 2.201844 2.958915 2.369916 1.097640 0.000000 6 H 2.199067 2.360542 2.958947 1.098638 1.777896 7 C 2.532906 2.820464 3.454015 2.911915 3.887421 8 C 2.911618 3.334906 3.887072 2.532736 3.453969 9 H 3.320832 3.315633 4.227399 3.864399 4.887985 10 H 3.864033 4.121551 4.887584 3.320484 4.227161 11 C 1.661190 2.241637 2.239372 2.629895 3.379843 12 H 2.279980 2.528233 2.587019 3.565593 4.275327 13 H 2.242655 3.111523 2.484674 2.900853 3.375389 14 C 2.629461 3.377134 3.379337 1.660845 2.239202 15 H 3.565285 4.234312 4.274940 2.279726 2.586857 16 H 2.900435 3.857073 3.374836 2.242460 2.484669 6 7 8 9 10 6 H 0.000000 7 C 3.335251 0.000000 8 C 2.820353 1.342084 0.000000 9 H 4.121981 1.082784 2.140530 0.000000 10 H 3.315273 2.140523 1.082784 2.540403 0.000000 11 C 3.377548 1.492338 2.419772 2.226681 3.438878 12 H 4.234571 2.174964 3.360141 2.452352 4.293187 13 H 3.857474 2.165446 2.764801 3.000373 3.820433 14 C 2.241466 2.419870 1.492370 3.438974 2.226663 15 H 2.528169 3.360205 2.174954 4.293241 2.452258 16 H 3.111468 2.764737 2.165426 3.820354 3.000379 11 12 13 14 15 11 C 0.000000 12 H 1.096068 0.000000 13 H 1.103742 1.776412 0.000000 14 C 2.703566 3.796938 2.677877 0.000000 15 H 3.796964 4.888156 3.730699 1.096087 0.000000 16 H 2.677738 3.730600 2.201679 1.103763 1.776387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6176529 4.4041423 2.6635627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2052137418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 -0.000259 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142943492939E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.038698022 -0.007698783 0.018718310 2 1 -0.000264783 0.001497997 0.000641153 3 1 -0.000283902 0.001369209 -0.000378165 4 6 -0.038614362 0.007825674 0.018700885 5 1 -0.000290303 -0.001371519 -0.000377901 6 1 -0.000271948 -0.001500327 0.000640339 7 6 0.002810070 0.001057035 -0.002376357 8 6 0.002785607 -0.001057548 -0.002374175 9 1 -0.001784319 -0.000980217 0.003467567 10 1 -0.001782826 0.000988567 0.003467700 11 6 0.037002048 0.011181773 -0.017941053 12 1 0.001899502 0.000602738 -0.001447477 13 1 -0.000637690 -0.001082805 -0.000688205 14 6 0.036871715 -0.011310084 -0.017919212 15 1 0.001891674 -0.000608611 -0.001446211 16 1 -0.000632463 0.001086902 -0.000687199 ------------------------------------------------------------------- Cartesian Forces: Max 0.038698022 RMS 0.012517676 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001812378 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13540 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265886 -0.774639 -0.154763 2 1 0 1.386592 -1.175204 -1.172823 3 1 0 2.081918 -1.182581 0.458730 4 6 0 1.269615 0.768763 -0.154659 5 1 0 2.087676 1.172696 0.458810 6 1 0 1.392247 1.168899 -1.172673 7 6 0 -1.242499 -0.667628 -0.305211 8 6 0 -1.239105 0.673570 -0.305176 9 1 0 -1.925513 -1.270976 -0.888617 10 1 0 -1.919036 1.280386 -0.888587 11 6 0 -0.133581 -1.346857 0.437624 12 1 0 -0.166228 -2.440797 0.349469 13 1 0 -0.164414 -1.106941 1.516852 14 6 0 -0.126907 1.347287 0.437824 15 1 0 -0.154449 2.441411 0.350047 16 1 0 -0.158941 1.107211 1.516999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100667 0.000000 3 H 1.099409 1.773555 0.000000 4 C 1.543406 2.197578 2.200870 0.000000 5 H 2.200892 2.943872 2.355284 1.099423 0.000000 6 H 2.197600 2.344110 2.943905 1.100682 1.773520 7 C 2.515171 2.814694 3.449715 2.897689 3.880798 8 C 2.897398 3.326419 3.880470 2.515033 3.449677 9 H 3.312087 3.325655 4.228789 3.861097 4.888024 10 H 3.860745 4.127698 4.887648 3.311782 4.228572 11 C 1.623843 2.221245 2.221682 2.606838 3.358956 12 H 2.254170 2.516018 2.578606 3.552050 4.260208 13 H 2.224968 3.105580 2.484221 2.892862 3.374627 14 C 2.606453 3.353777 3.358509 1.623576 2.221554 15 H 3.551783 4.215904 4.259868 2.253983 2.578487 16 H 2.892453 3.851394 3.374098 2.224806 2.484219 6 7 8 9 10 6 H 0.000000 7 C 3.326742 0.000000 8 C 2.814590 1.341203 0.000000 9 H 4.128100 1.082080 2.143087 0.000000 10 H 3.325317 2.143079 1.082081 2.551371 0.000000 11 C 3.354137 1.497617 2.419930 2.230625 3.442251 12 H 4.216119 2.175107 3.358408 2.448758 4.295616 13 H 3.851777 2.162216 2.764953 2.985742 3.816303 14 C 2.221116 2.420027 1.497641 3.442344 2.230598 15 H 2.515996 3.358473 2.175099 4.295669 2.448665 16 H 3.105532 2.764888 2.162203 3.816220 2.985761 11 12 13 14 15 11 C 0.000000 12 H 1.097971 0.000000 13 H 1.106004 1.772557 0.000000 14 C 2.694152 3.789318 2.681220 0.000000 15 H 3.789338 4.882222 3.735283 1.097985 0.000000 16 H 2.681072 3.735176 2.214159 1.106020 1.772537 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6454895 4.4638445 2.6831627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5255448304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826721873781E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.029025287 -0.004338331 0.014653615 2 1 -0.000323896 0.001294563 0.000545858 3 1 -0.000381950 0.001128253 -0.000143757 4 6 -0.028961983 0.004422685 0.014636588 5 1 -0.000386873 -0.001130345 -0.000143476 6 1 -0.000329760 -0.001296855 0.000544901 7 6 0.002834333 0.000634178 -0.001536177 8 6 0.002809681 -0.000634694 -0.001533508 9 1 -0.001535620 -0.000782463 0.003166586 10 1 -0.001535314 0.000789336 0.003166558 11 6 0.027221925 0.007401485 -0.014615050 12 1 0.001636898 0.000378537 -0.001419129 13 1 -0.000385293 -0.001038741 -0.000656910 14 6 0.027113371 -0.007486176 -0.014592350 15 1 0.001631043 -0.000383351 -0.001418238 16 1 -0.000381274 0.001041920 -0.000655511 ------------------------------------------------------------------- Cartesian Forces: Max 0.029025287 RMS 0.009387059 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002622887 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39663 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249338 -0.776570 -0.146100 2 1 0 1.384189 -1.165708 -1.169120 3 1 0 2.079002 -1.174632 0.458680 4 6 0 1.253101 0.770737 -0.146007 5 1 0 2.084726 1.164727 0.458763 6 1 0 1.389802 1.159382 -1.168978 7 6 0 -1.240612 -0.667268 -0.305919 8 6 0 -1.237235 0.673210 -0.305881 9 1 0 -1.937733 -1.276808 -0.864521 10 1 0 -1.931258 1.286271 -0.864491 11 6 0 -0.118226 -1.343207 0.428708 12 1 0 -0.154129 -2.438713 0.337767 13 1 0 -0.166917 -1.115556 1.512196 14 6 0 -0.111617 1.343592 0.428923 15 1 0 -0.142389 2.439294 0.338351 16 1 0 -0.161414 1.115850 1.512354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102807 0.000000 3 H 1.101161 1.769909 0.000000 4 C 1.547312 2.194030 2.198231 0.000000 5 H 2.198265 2.927744 2.339366 1.101170 0.000000 6 H 2.194064 2.325097 2.927779 1.102815 1.769884 7 C 2.497466 2.807693 3.444106 2.883060 3.872830 8 C 2.882782 3.316423 3.872532 2.497367 3.444081 9 H 3.305115 3.337707 4.230303 3.858773 4.887980 10 H 3.858444 4.134875 4.887639 3.304866 4.230119 11 C 1.587990 2.200412 2.203890 2.584491 3.338209 12 H 2.228579 2.501534 2.568929 3.537641 4.244042 13 H 2.206951 3.098047 2.481438 2.885167 3.373322 14 C 2.584170 3.329830 3.337836 1.587817 2.203816 15 H 3.537425 4.195110 4.243762 2.228469 2.568863 16 H 2.884778 3.845088 3.372833 2.206834 2.481448 6 7 8 9 10 6 H 0.000000 7 C 3.316715 0.000000 8 C 2.807601 1.340482 0.000000 9 H 4.135239 1.081459 2.146007 0.000000 10 H 3.337402 2.145999 1.081461 2.563087 0.000000 11 C 3.330120 1.502105 2.420276 2.233260 3.445809 12 H 4.195270 2.175499 3.357301 2.444742 4.298735 13 H 3.845439 2.158547 2.765984 2.968261 3.811865 14 C 2.200337 2.420368 1.502120 3.445895 2.233227 15 H 2.501564 3.357365 2.175494 4.298787 2.444656 16 H 3.098016 2.765916 2.158541 3.811778 2.968296 11 12 13 14 15 11 C 0.000000 12 H 1.099861 0.000000 13 H 1.108216 1.769234 0.000000 14 C 2.686807 3.783643 2.687740 0.000000 15 H 3.783657 4.878021 3.743724 1.099869 0.000000 16 H 2.687586 3.743612 2.231413 1.108227 1.769222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735395 4.5252045 2.7018575 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8566143886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000333 0.000000 0.000501 Rot= 1.000000 -0.000001 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400651300612E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.017412773 -0.001111660 0.009694497 2 1 -0.000229951 0.000992491 0.000393665 3 1 -0.000351335 0.000801214 0.000069024 4 6 -0.017381183 0.001150423 0.009683225 5 1 -0.000354788 -0.000803387 0.000069318 6 1 -0.000234413 -0.000995166 0.000392913 7 6 0.002318257 0.000276447 -0.000584952 8 6 0.002294007 -0.000274564 -0.000581431 9 1 -0.001214015 -0.000486710 0.002652283 10 1 -0.001215293 0.000491842 0.002652326 11 6 0.015931169 0.002835877 -0.010347740 12 1 0.001224385 0.000110661 -0.001343232 13 1 -0.000229840 -0.001026703 -0.000539261 14 6 0.015861258 -0.002876131 -0.010329886 15 1 0.001221131 -0.000114069 -0.001342899 16 1 -0.000226617 0.001029435 -0.000537848 ------------------------------------------------------------------- Cartesian Forces: Max 0.017412773 RMS 0.005725353 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008741 at pt 19 Maximum DWI gradient std dev = 0.005005804 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65758 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234953 -0.776552 -0.137043 2 1 0 1.382838 -1.154259 -1.164891 3 1 0 2.075155 -1.166075 0.461595 4 6 0 1.238734 0.770740 -0.136957 5 1 0 2.080838 1.156136 0.461683 6 1 0 1.388397 1.147887 -1.164756 7 6 0 -1.238354 -0.666994 -0.305746 8 6 0 -1.235008 0.672941 -0.305702 9 1 0 -1.955063 -1.282367 -0.831648 10 1 0 -1.948616 1.291904 -0.831614 11 6 0 -0.105108 -1.342767 0.418284 12 1 0 -0.139947 -2.439253 0.317835 13 1 0 -0.169890 -1.131594 1.506218 14 6 0 -0.098557 1.343126 0.418517 15 1 0 -0.128231 2.439797 0.318417 16 1 0 -0.164339 1.131931 1.506392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104991 0.000000 3 H 1.102740 1.767738 0.000000 4 C 1.547296 2.187015 2.192969 0.000000 5 H 2.193006 2.910476 2.322218 1.102741 0.000000 6 H 2.187054 2.302153 2.910511 1.104993 1.767723 7 C 2.481474 2.801109 3.437621 2.869065 3.863908 8 C 2.868829 3.306053 3.863664 2.481419 3.437614 9 H 3.303714 3.356940 4.234224 3.859816 4.889529 10 H 3.859540 4.146490 4.889252 3.303538 4.234093 11 C 1.557161 2.180818 2.187840 2.565369 3.320355 12 H 2.204957 2.483658 2.558969 3.523017 4.228403 13 H 2.190878 3.089710 2.476420 2.881514 3.374987 14 C 2.565137 3.307363 3.320086 1.557089 2.187828 15 H 3.522870 4.171424 4.228206 2.204929 2.558964 16 H 2.881181 3.841377 3.374576 2.190816 2.476454 6 7 8 9 10 6 H 0.000000 7 C 3.306284 0.000000 8 C 2.801035 1.339939 0.000000 9 H 4.146784 1.081170 2.149029 0.000000 10 H 3.356692 2.149021 1.081173 2.574279 0.000000 11 C 3.307557 1.505037 2.421551 2.233453 3.449965 12 H 4.171508 2.176294 3.357634 2.440152 4.302795 13 H 3.841666 2.154224 2.770177 2.945368 3.808237 14 C 2.180804 2.421626 1.505045 3.450035 2.233421 15 H 2.483746 3.357693 2.176295 4.302844 2.440088 16 H 3.089705 2.770105 2.154226 3.808143 2.945421 11 12 13 14 15 11 C 0.000000 12 H 1.101628 0.000000 13 H 1.110131 1.767236 0.000000 14 C 2.685901 3.783945 2.704149 0.000000 15 H 3.783953 4.879064 3.763966 1.101630 0.000000 16 H 2.704000 3.763856 2.263532 1.110137 1.767231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6971603 4.5841268 2.7155339 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1555081218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000473 0.000000 0.000620 Rot= 1.000000 -0.000001 -0.000448 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165589813469E-02 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.005280138 0.000922852 0.004432584 2 1 0.000046194 0.000540021 0.000228941 3 1 -0.000193416 0.000368489 0.000234733 4 6 -0.005285115 -0.000924648 0.004432112 5 1 -0.000195569 -0.000370411 0.000235116 6 1 0.000043274 -0.000543069 0.000228840 7 6 0.000915093 -0.000041764 0.000579128 8 6 0.000894644 0.000049209 0.000583864 9 1 -0.000731324 -0.000037549 0.001787975 10 1 -0.000734386 0.000040442 0.001788597 11 6 0.004802273 -0.001772113 -0.005706870 12 1 0.000625162 -0.000132309 -0.001186794 13 1 -0.000160013 -0.001033893 -0.000375589 14 6 0.004785094 0.001767654 -0.005700568 15 1 0.000625028 0.000130613 -0.001187324 16 1 -0.000156800 0.001036476 -0.000374746 ------------------------------------------------------------------- Cartesian Forces: Max 0.005706870 RMS 0.002194472 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006320 at pt 33 Maximum DWI gradient std dev = 0.014445177 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25795 NET REACTION COORDINATE UP TO THIS POINT = 3.91552 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230169 -0.774822 -0.129075 2 1 0 1.390336 -1.144775 -1.159393 3 1 0 2.071733 -1.160493 0.471605 4 6 0 1.233925 0.768978 -0.128984 5 1 0 2.077365 1.150508 0.471709 6 1 0 1.395829 1.138304 -1.159254 7 6 0 -1.238084 -0.666852 -0.302007 8 6 0 -1.234785 0.672825 -0.301949 9 1 0 -1.977829 -1.282619 -0.795058 10 1 0 -1.971472 1.292261 -0.794991 11 6 0 -0.099560 -1.350818 0.405913 12 1 0 -0.128873 -2.446247 0.281090 13 1 0 -0.174116 -1.165198 1.498598 14 6 0 -0.093013 1.351182 0.406152 15 1 0 -0.117122 2.446772 0.281639 16 1 0 -0.168450 1.165613 1.498788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106379 0.000000 3 H 1.103535 1.767683 0.000000 4 C 1.543804 2.179142 2.187575 0.000000 5 H 2.187596 2.898418 2.311008 1.103534 0.000000 6 H 2.179166 2.283086 2.898451 1.106378 1.767677 7 C 2.476658 2.805729 3.434683 2.863978 3.859227 8 C 2.863838 3.306077 3.859081 2.476629 3.434685 9 H 3.315516 3.390616 4.244798 3.868859 4.895856 10 H 3.868692 4.168175 4.895689 3.315412 4.244726 11 C 1.544721 2.170812 2.180608 2.560826 3.316619 12 H 2.192919 2.465119 2.555803 3.516112 4.223798 13 H 2.184887 3.084290 2.469529 2.893551 3.389124 14 C 2.560697 3.298645 3.316462 1.544699 2.180620 15 H 3.516041 4.153097 4.223687 2.192928 2.555816 16 H 2.893330 3.851446 3.388849 2.184861 2.469576 6 7 8 9 10 6 H 0.000000 7 C 3.306200 0.000000 8 C 2.805668 1.339681 0.000000 9 H 4.168342 1.081431 2.149194 0.000000 10 H 3.390443 2.149189 1.081433 2.574888 0.000000 11 C 3.298737 1.505058 2.425889 2.230444 3.454286 12 H 4.153109 2.176373 3.360296 2.435316 4.304598 13 H 3.851627 2.150013 2.783041 2.920279 3.811842 14 C 2.170821 2.425930 1.505064 3.454323 2.230431 15 H 2.465215 3.360335 2.176380 4.304633 2.435290 16 H 3.084300 2.782967 2.150015 3.811748 2.920334 11 12 13 14 15 11 C 0.000000 12 H 1.102907 0.000000 13 H 1.110843 1.767896 0.000000 14 C 2.702008 3.799657 2.744483 0.000000 15 H 3.799664 4.893033 3.811898 1.102906 0.000000 16 H 2.744366 3.811809 2.330818 1.110847 1.767896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962741 4.6135187 2.7083623 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164187820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000491 0.000000 0.000346 Rot= 1.000000 0.000000 -0.000308 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587508805268E-03 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000133794 0.000301754 0.001843652 2 1 0.000302568 0.000148658 0.000177944 3 1 -0.000075387 0.000070119 0.000304248 4 6 0.000123726 -0.000314901 0.001846932 5 1 -0.000076556 -0.000070871 0.000304666 6 1 0.000301218 -0.000151284 0.000178193 7 6 -0.000615577 -0.000141941 0.001527109 8 6 -0.000627186 0.000152554 0.001532077 9 1 -0.000258641 0.000240468 0.000836461 10 1 -0.000261373 -0.000239718 0.000837925 11 6 0.000436525 -0.003132786 -0.003417239 12 1 0.000154867 -0.000055702 -0.000939712 13 1 -0.000070683 -0.000931262 -0.000336943 14 6 0.000444187 0.003136714 -0.003417520 15 1 0.000155572 0.000054974 -0.000940769 16 1 -0.000067055 0.000933223 -0.000337024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417520 RMS 0.001135358 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000294 at pt 82 Maximum DWI gradient std dev = 0.029700474 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25033 NET REACTION COORDINATE UP TO THIS POINT = 4.16585 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231991 -0.774339 -0.122940 2 1 0 1.406120 -1.140889 -1.152658 3 1 0 2.068734 -1.158350 0.486184 4 6 0 1.235722 0.768451 -0.122839 5 1 0 2.074326 1.148346 0.486304 6 1 0 1.411574 1.134305 -1.152512 7 6 0 -1.240879 -0.666719 -0.295412 8 6 0 -1.237615 0.672725 -0.295335 9 1 0 -1.995361 -1.278636 -0.770963 10 1 0 -1.989093 1.288363 -0.770844 11 6 0 -0.098353 -1.361608 0.393472 12 1 0 -0.124519 -2.454216 0.240441 13 1 0 -0.176346 -1.203527 1.490226 14 6 0 -0.091775 1.361982 0.393709 15 1 0 -0.112713 2.454740 0.240945 16 1 0 -0.170524 1.204009 1.490427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106797 0.000000 3 H 1.103918 1.767814 0.000000 4 C 1.542795 2.176038 2.185722 0.000000 5 H 2.185732 2.893664 2.306702 1.103917 0.000000 6 H 2.176050 2.275200 2.893691 1.106796 1.767811 7 C 2.481213 2.822465 3.436005 2.867585 3.859550 8 C 2.867520 3.318664 3.859475 2.481192 3.436005 9 H 3.330173 3.425600 4.255791 3.879501 4.902378 10 H 3.879420 4.192197 4.902293 3.330112 4.255749 11 C 1.543172 2.168565 2.178572 2.565830 3.320997 12 H 2.189555 2.451205 2.559300 3.516790 4.227744 13 H 2.184014 3.081064 2.459781 2.912836 3.406566 14 C 2.565765 3.301409 3.320906 1.543162 2.178579 15 H 3.516759 4.144578 4.227679 2.189563 2.559298 16 H 2.912707 3.869141 3.406394 2.184002 2.459820 6 7 8 9 10 6 H 0.000000 7 C 3.318706 0.000000 8 C 2.822412 1.339448 0.000000 9 H 4.192263 1.081589 2.146674 0.000000 10 H 3.425483 2.146673 1.081590 2.567006 0.000000 11 C 3.301443 1.504260 2.431231 2.227427 3.457293 12 H 4.144560 2.174522 3.362112 2.430016 4.301887 13 H 3.869239 2.147067 2.799079 2.903004 3.822042 14 C 2.168569 2.431245 1.504263 3.457306 2.227424 15 H 2.451269 3.362134 2.174530 4.301909 2.430011 16 H 3.081074 2.799018 2.147066 3.821968 2.903043 11 12 13 14 15 11 C 0.000000 12 H 1.103584 0.000000 13 H 1.110829 1.768862 0.000000 14 C 2.723597 3.819415 2.791297 0.000000 15 H 3.819421 4.908970 3.866221 1.103583 0.000000 16 H 2.791220 3.866160 2.407543 1.110832 1.768863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809365 4.6165057 2.6887085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094408034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= -0.000105 0.000000 -0.000151 Rot= 1.000000 0.000001 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138300408139E-03 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000518174 -0.000006145 0.001321537 2 1 0.000315950 0.000063774 0.000180617 3 1 -0.000086921 0.000042547 0.000275651 4 6 0.000514177 -0.000002340 0.001323212 5 1 -0.000087590 -0.000042642 0.000275874 6 1 0.000315354 -0.000065798 0.000180756 7 6 -0.000768845 -0.000060049 0.001575565 8 6 -0.000774649 0.000067126 0.001579469 9 1 -0.000216695 0.000129925 0.000456735 10 1 -0.000218019 -0.000129203 0.000457890 11 6 0.000188492 -0.002405829 -0.002750125 12 1 0.000065703 0.000061468 -0.000736312 13 1 -0.000015439 -0.000740932 -0.000326565 14 6 0.000196757 0.002408079 -0.002750322 15 1 0.000065673 -0.000062111 -0.000737078 16 1 -0.000012121 0.000742128 -0.000326905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750322 RMS 0.000917434 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025176747 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42648 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234753 -0.774162 -0.116911 2 1 0 1.424781 -1.138370 -1.144885 3 1 0 2.065057 -1.156308 0.502795 4 6 0 1.238470 0.768239 -0.116805 5 1 0 2.070623 1.146300 0.502925 6 1 0 1.430213 1.131675 -1.144734 7 6 0 -1.244690 -0.666553 -0.287976 8 6 0 -1.241448 0.672587 -0.287883 9 1 0 -2.011569 -1.274710 -0.749446 10 1 0 -2.005365 1.284513 -0.749282 11 6 0 -0.097386 -1.371870 0.380428 12 1 0 -0.121277 -2.460722 0.198862 13 1 0 -0.177466 -1.242034 1.480758 14 6 0 -0.090769 1.372251 0.380663 15 1 0 -0.109429 2.461243 0.199329 16 1 0 -0.171470 1.242567 1.480967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107018 0.000000 3 H 1.104299 1.767802 0.000000 4 C 1.542405 2.174125 2.184269 0.000000 5 H 2.184273 2.890002 2.302615 1.104298 0.000000 6 H 2.174130 2.270052 2.890025 1.107018 1.767801 7 C 2.487666 2.843059 3.437965 2.872980 3.860475 8 C 2.872958 3.335086 3.860441 2.487652 3.437965 9 H 3.345035 3.461714 4.266264 3.890582 4.908566 10 H 3.890553 4.218148 4.908528 3.345002 4.266241 11 C 1.542464 2.167509 2.176603 2.571346 3.325124 12 H 2.187011 2.438148 2.563967 3.517775 4.231724 13 H 2.183074 3.077652 2.447994 2.932283 3.422602 14 C 2.571317 3.305662 3.325073 1.542459 2.176607 15 H 3.517766 4.137381 4.231685 2.187015 2.563957 16 H 2.932213 3.887413 3.422496 2.183070 2.448023 6 7 8 9 10 6 H 0.000000 7 C 3.335082 0.000000 8 C 2.843015 1.339144 0.000000 9 H 4.218152 1.082087 2.144316 0.000000 10 H 3.461639 2.144316 1.082087 2.559230 0.000000 11 C 3.305665 1.503510 2.436251 2.224893 3.460203 12 H 4.137353 2.172121 3.362934 2.424689 4.298319 13 H 3.887459 2.144426 2.815301 2.887699 3.833763 14 C 2.167510 2.436254 1.503511 3.460205 2.224894 15 H 2.438186 3.362944 2.172126 4.298331 2.424692 16 H 3.077660 2.815262 2.144426 3.833718 2.887723 11 12 13 14 15 11 C 0.000000 12 H 1.104144 0.000000 13 H 1.110854 1.769636 0.000000 14 C 2.744129 3.837403 2.837642 0.000000 15 H 3.837408 4.921979 3.919305 1.104144 0.000000 16 H 2.837597 3.919268 2.484609 1.110856 1.769637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664599 4.6144459 2.6679436 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857345708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715744353727E-03 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000455961 -0.000029609 0.001008385 2 1 0.000256073 0.000045629 0.000171304 3 1 -0.000090925 0.000038265 0.000213762 4 6 0.000454611 0.000025003 0.001009109 5 1 -0.000091306 -0.000038074 0.000213852 6 1 0.000255771 -0.000047073 0.000171377 7 6 -0.000644100 -0.000057983 0.001278761 8 6 -0.000646410 0.000062223 0.001281175 9 1 -0.000155889 0.000088565 0.000344406 10 1 -0.000156548 -0.000088057 0.000345084 11 6 0.000132547 -0.001725408 -0.002148390 12 1 0.000045453 0.000123856 -0.000555068 13 1 -0.000001285 -0.000566056 -0.000314770 14 6 0.000139665 0.001726436 -0.002148407 15 1 0.000044950 -0.000124425 -0.000555482 16 1 0.000001432 0.000566707 -0.000315097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148407 RMS 0.000705518 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033012503 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68776 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237703 -0.773976 -0.110853 2 1 0 1.444191 -1.136191 -1.136537 3 1 0 2.060916 -1.154260 0.520015 4 6 0 1.241414 0.768028 -0.110744 5 1 0 2.066466 1.144259 0.520152 6 1 0 1.449610 1.129392 -1.136383 7 6 0 -1.248755 -0.666381 -0.280355 8 6 0 -1.245525 0.672436 -0.280250 9 1 0 -2.027454 -1.271120 -0.727561 10 1 0 -2.021292 1.280996 -0.727367 11 6 0 -0.096424 -1.381465 0.367123 12 1 0 -0.118186 -2.465792 0.157239 13 1 0 -0.178328 -1.280090 1.470375 14 6 0 -0.089765 1.381848 0.367357 15 1 0 -0.106309 2.466307 0.157681 16 1 0 -0.172150 1.280657 1.470591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107188 0.000000 3 H 1.104667 1.767722 0.000000 4 C 1.542009 2.172422 2.182804 0.000000 5 H 2.182806 2.886571 2.298525 1.104667 0.000000 6 H 2.172424 2.265589 2.886592 1.107188 1.767722 7 C 2.494550 2.864564 3.439846 2.878756 3.861336 8 C 2.878754 3.352451 3.861320 2.494541 3.439846 9 H 3.359870 3.498254 4.276081 3.901805 4.914368 10 H 3.901801 4.244972 4.914353 3.359853 4.276069 11 C 1.541882 2.166713 2.174653 2.576527 3.328783 12 H 2.184616 2.425431 2.569087 3.518227 4.235195 13 H 2.182104 3.073965 2.435823 2.951338 3.437949 14 C 2.576516 3.309870 3.328750 1.541880 2.174655 15 H 3.518226 4.130017 4.235169 2.184619 2.569074 16 H 2.951299 3.905230 3.437877 2.182103 2.435845 6 7 8 9 10 6 H 0.000000 7 C 3.352426 0.000000 8 C 2.864529 1.338821 0.000000 9 H 4.244946 1.082624 2.142174 0.000000 10 H 3.498206 2.142175 1.082624 2.552124 0.000000 11 C 3.309858 1.502811 2.440909 2.222473 3.462908 12 H 4.129987 2.169690 3.363148 2.419797 4.294504 13 H 3.905250 2.141846 2.831246 2.872327 3.845224 14 C 2.166713 2.440908 1.502811 3.462907 2.222474 15 H 2.425454 3.363152 2.169693 4.294509 2.419800 16 H 3.073972 2.831227 2.141847 3.845203 2.872341 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.110923 1.770263 0.000000 14 C 2.763322 3.853478 2.882778 0.000000 15 H 3.853481 4.932113 3.970371 1.104667 0.000000 16 H 2.882754 3.970351 2.560755 1.110924 1.770264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537085 4.6108836 2.6477714 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651518183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115131652913E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000330641 -0.000040193 0.000743817 2 1 0.000185330 0.000035905 0.000150441 3 1 -0.000084627 0.000031252 0.000149579 4 6 0.000330416 0.000037805 0.000744100 5 1 -0.000084851 -0.000030953 0.000149608 6 1 0.000185151 -0.000036878 0.000150485 7 6 -0.000468249 -0.000066943 0.000958022 8 6 -0.000468811 0.000069478 0.000959166 9 1 -0.000090590 0.000070027 0.000268353 10 1 -0.000090942 -0.000069761 0.000268675 11 6 0.000088642 -0.001208716 -0.001582298 12 1 0.000031823 0.000160557 -0.000394895 13 1 0.000004419 -0.000417869 -0.000293769 14 6 0.000094114 0.001209085 -0.001582213 15 1 0.000031067 -0.000160957 -0.000395079 16 1 0.000006468 0.000418160 -0.000293993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582298 RMS 0.000516344 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045033656 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94908 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240608 -0.773787 -0.104754 2 1 0 1.463683 -1.134129 -1.127791 3 1 0 2.056385 -1.152259 0.537377 4 6 0 1.244317 0.767821 -0.104644 5 1 0 2.061922 1.142272 0.537518 6 1 0 1.469094 1.127232 -1.127636 7 6 0 -1.252787 -0.666207 -0.272638 8 6 0 -1.249563 0.672281 -0.272527 9 1 0 -2.042893 -1.267745 -0.705185 10 1 0 -2.036759 1.277693 -0.704975 11 6 0 -0.095468 -1.390639 0.353677 12 1 0 -0.115189 -2.469665 0.115507 13 1 0 -0.179096 -1.318120 1.459172 14 6 0 -0.088766 1.391022 0.353911 15 1 0 -0.103291 2.470173 0.115935 16 1 0 -0.172734 1.318707 1.459394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107346 0.000000 3 H 1.105018 1.767600 0.000000 4 C 1.541612 2.170798 2.181364 0.000000 5 H 2.181365 2.883253 2.294537 1.105018 0.000000 6 H 2.170799 2.261368 2.883273 1.107346 1.767600 7 C 2.501356 2.886079 3.441365 2.884473 3.861897 8 C 2.884478 3.369911 3.861888 2.501349 3.441365 9 H 3.374299 3.534476 4.285017 3.912790 4.919553 10 H 3.912796 4.271856 4.919545 3.374289 4.285010 11 C 1.541352 2.165987 2.172796 2.581479 3.332232 12 H 2.182361 2.412940 2.574736 3.518243 4.238395 13 H 2.181220 3.070009 2.423755 2.970315 3.453279 14 C 2.581474 3.313900 3.332208 1.541351 2.172798 15 H 3.518245 4.122288 4.238375 2.182362 2.574723 16 H 2.970290 3.922727 3.453224 2.181220 2.423772 6 7 8 9 10 6 H 0.000000 7 C 3.369879 0.000000 8 C 2.886050 1.338491 0.000000 9 H 4.271818 1.083149 2.140156 0.000000 10 H 3.534442 2.140157 1.083149 2.545445 0.000000 11 C 3.313883 1.502152 2.445344 2.220079 3.465451 12 H 4.122260 2.167314 3.362915 2.415406 4.290490 13 H 3.922735 2.139385 2.847169 2.856697 3.856512 14 C 2.165986 2.445342 1.502152 3.465449 2.220080 15 H 2.412956 3.362916 2.167315 4.290492 2.415409 16 H 3.070014 2.847162 2.139387 3.856505 2.856705 11 12 13 14 15 11 C 0.000000 12 H 1.105174 0.000000 13 H 1.111023 1.770755 0.000000 14 C 2.781670 3.868131 2.927322 0.000000 15 H 3.868133 4.939852 4.020098 1.105174 0.000000 16 H 2.927309 4.020087 2.636834 1.111023 1.770756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416789 4.6071118 2.6283908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490528856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000001 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146055758589E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000199736 -0.000051068 0.000507363 2 1 0.000118073 0.000028443 0.000126585 3 1 -0.000074869 0.000024508 0.000090662 4 6 0.000199906 0.000049895 0.000507476 5 1 -0.000075013 -0.000024191 0.000090669 6 1 0.000117943 -0.000029044 0.000126611 7 6 -0.000290409 -0.000076623 0.000665926 8 6 -0.000290235 0.000078045 0.000666280 9 1 -0.000031562 0.000056966 0.000196950 10 1 -0.000031797 -0.000056910 0.000197060 11 6 0.000047957 -0.000807935 -0.001062080 12 1 0.000020222 0.000186813 -0.000253044 13 1 0.000008775 -0.000290376 -0.000272631 14 6 0.000051761 0.000808052 -0.001061966 15 1 0.000019320 -0.000187042 -0.000253113 16 1 0.000010193 0.000290467 -0.000272747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062080 RMS 0.000351401 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066034203 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21041 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243341 -0.773609 -0.098626 2 1 0 1.482962 -1.132117 -1.118734 3 1 0 2.051472 -1.150299 0.554690 4 6 0 1.247049 0.767627 -0.098516 5 1 0 2.056999 1.140331 0.554833 6 1 0 1.488364 1.125126 -1.118578 7 6 0 -1.256633 -0.666034 -0.264831 8 6 0 -1.253410 0.672125 -0.264717 9 1 0 -2.057677 -1.264502 -0.682550 10 1 0 -2.051562 1.274516 -0.682335 11 6 0 -0.094531 -1.399566 0.340154 12 1 0 -0.112300 -2.472468 0.073568 13 1 0 -0.179785 -1.356454 1.447174 14 6 0 -0.087787 1.399947 0.340389 15 1 0 -0.100389 2.472970 0.073991 16 1 0 -0.173238 1.357051 1.447402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107504 0.000000 3 H 1.105347 1.767450 0.000000 4 C 1.541241 2.169223 2.179958 0.000000 5 H 2.179958 2.879994 2.290637 1.105347 0.000000 6 H 2.169224 2.257249 2.880013 1.107504 1.767450 7 C 2.507801 2.907192 3.442337 2.889890 3.861989 8 C 2.889896 3.387088 3.861982 2.507796 3.442338 9 H 3.388017 3.569860 4.292890 3.923246 4.923911 10 H 3.923253 4.298277 4.923906 3.388010 4.292885 11 C 1.540861 2.165264 2.171057 2.586309 3.335603 12 H 2.180260 2.400621 2.580992 3.517906 4.241438 13 H 2.180480 3.065768 2.411957 2.989437 3.468921 14 C 2.586307 3.317776 3.335582 1.540860 2.171058 15 H 3.517908 4.114151 4.241421 2.180261 2.580980 16 H 2.989417 3.940052 3.468873 2.180481 2.411972 6 7 8 9 10 6 H 0.000000 7 C 3.387056 0.000000 8 C 2.907166 1.338163 0.000000 9 H 4.298238 1.083663 2.138213 0.000000 10 H 3.569832 2.138213 1.083663 2.539026 0.000000 11 C 3.317759 1.501518 2.449648 2.217681 3.467877 12 H 4.114124 2.164999 3.362297 2.411512 4.286260 13 H 3.940056 2.137110 2.863280 2.840890 3.867862 14 C 2.165263 2.449647 1.501518 3.467876 2.217681 15 H 2.400633 3.362297 2.165000 4.286260 2.411513 16 H 3.065773 2.863277 2.137112 3.867861 2.840896 11 12 13 14 15 11 C 0.000000 12 H 1.105669 0.000000 13 H 1.111134 1.771112 0.000000 14 C 2.799521 3.881675 2.971731 0.000000 15 H 3.881676 4.945453 4.068958 1.105669 0.000000 16 H 2.971722 4.068950 2.713513 1.111134 1.771112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296545 4.6038760 2.6098601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376065530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165860040553E-02 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 0.000086472 -0.000060820 0.000298302 2 1 0.000058752 0.000022146 0.000102830 3 1 -0.000063649 0.000018591 0.000039109 4 6 0.000086765 0.000060354 0.000298347 5 1 -0.000063749 -0.000018300 0.000039106 6 1 0.000058648 -0.000022447 0.000102844 7 6 -0.000135201 -0.000085338 0.000405671 8 6 -0.000134808 0.000085959 0.000405744 9 1 0.000016868 0.000045844 0.000130949 10 1 0.000016672 -0.000045969 0.000130965 11 6 0.000012577 -0.000482412 -0.000597143 12 1 0.000010421 0.000206381 -0.000126848 13 1 0.000012532 -0.000177193 -0.000252948 14 6 0.000014886 0.000482488 -0.000597060 15 1 0.000009425 -0.000206478 -0.000126883 16 1 0.000013388 0.000177194 -0.000252984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597143 RMS 0.000211558 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109200317 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47175 # 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245860 -0.773448 -0.092474 2 1 0 1.501935 -1.130138 -1.109392 3 1 0 2.046179 -1.148374 0.571901 4 6 0 1.249567 0.767453 -0.092363 5 1 0 2.051698 1.138428 0.572045 6 1 0 1.507329 1.123053 -1.109236 7 6 0 -1.260242 -0.665863 -0.256934 8 6 0 -1.257021 0.671971 -0.256821 9 1 0 -2.071745 -1.261359 -0.659761 10 1 0 -2.065646 1.271437 -0.659545 11 6 0 -0.093617 -1.408298 0.326577 12 1 0 -0.109530 -2.474222 0.031415 13 1 0 -0.180390 -1.395161 1.434353 14 6 0 -0.086831 1.408677 0.326813 15 1 0 -0.097611 2.474717 0.031838 16 1 0 -0.173657 1.395764 1.434587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107666 0.000000 3 H 1.105656 1.767281 0.000000 4 C 1.540906 2.167692 2.178585 0.000000 5 H 2.178585 2.876779 2.286809 1.105656 0.000000 6 H 2.167692 2.253197 2.876798 1.107666 1.767281 7 C 2.513796 2.927774 3.442704 2.894930 3.861557 8 C 2.894936 3.403867 3.861549 2.513791 3.442705 9 H 3.400937 3.604245 4.299658 3.933082 4.927383 10 H 3.933089 4.324067 4.927377 3.400931 4.299654 11 C 1.540401 2.164525 2.169440 2.591051 3.338929 12 H 2.178316 2.388477 2.587872 3.517233 4.244341 13 H 2.179889 3.061224 2.400487 3.008744 3.484949 14 C 2.591049 3.321512 3.338908 1.540401 2.169441 15 H 3.517235 4.105597 4.244325 2.178317 2.587860 16 H 3.008725 3.957223 3.484901 2.179889 2.400500 6 7 8 9 10 6 H 0.000000 7 C 3.403835 0.000000 8 C 2.927749 1.337838 0.000000 9 H 4.324028 1.084168 2.136329 0.000000 10 H 3.604218 2.136329 1.084168 2.532803 0.000000 11 C 3.321495 1.500903 2.453850 2.215275 3.470203 12 H 4.105571 2.162741 3.361301 2.408122 4.281796 13 H 3.957227 2.135043 2.879624 2.824967 3.879348 14 C 2.164524 2.453849 1.500903 3.470203 2.215276 15 H 2.388488 3.361301 2.162741 4.281796 2.408123 16 H 3.061229 2.879621 2.135044 3.879347 2.824973 11 12 13 14 15 11 C 0.000000 12 H 1.106150 0.000000 13 H 1.111246 1.771335 0.000000 14 C 2.816983 3.894186 3.016108 0.000000 15 H 3.894187 4.948954 4.117021 1.106150 0.000000 16 H 3.016100 4.117013 2.790934 1.111246 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174266 4.6014116 2.5921862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308787993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_IRC_J.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175965366859E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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. 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 -0.000001658 -0.000068622 0.000115743 2 1 0.000008392 0.000016703 0.000080579 3 1 -0.000052008 0.000013542 -0.000005028 4 6 -0.000001328 0.000068615 0.000115751 5 1 -0.000052075 -0.000013292 -0.000005032 6 1 0.000008312 -0.000016758 0.000080580 7 6 -0.000011389 -0.000092999 0.000175584 8 6 -0.000010938 0.000093029 0.000175604 9 1 0.000055225 0.000036299 0.000072227 10 1 0.000055052 -0.000036579 0.000072224 11 6 -0.000016977 -0.000211336 -0.000190169 12 1 0.000002328 0.000219739 -0.000015069 13 1 0.000015696 -0.000075259 -0.000233880 14 6 -0.000015959 0.000211449 -0.000190127 15 1 0.000001270 -0.000219758 -0.000015107 16 1 0.000016058 0.000075226 -0.000233879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233880 RMS 0.000105536 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228095647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73312 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73312 2 -0.11452 -5.47175 3 -0.11432 -5.21041 4 -0.11401 -4.94908 5 -0.11358 -4.68776 6 -0.11300 -4.42648 7 -0.11226 -4.16585 8 -0.11120 -3.91552 9 -0.10885 -3.65758 10 -0.10459 -3.39663 11 -0.09857 -3.13540 12 -0.09107 -2.87411 13 -0.08241 -2.61282 14 -0.07287 -2.35152 15 -0.06271 -2.09023 16 -0.05218 -1.82894 17 -0.04155 -1.56766 18 -0.03111 -1.30639 19 -0.02123 -1.04512 20 -0.01246 -0.78385 21 -0.00555 -0.52257 22 -0.00130 -0.26130 23 0.00000 0.00000 24 -0.00099 0.26116 25 -0.00333 0.52233 26 -0.00629 0.78351 27 -0.00947 1.04472 28 -0.01265 1.30597 29 -0.01571 1.56724 30 -0.01859 1.82852 31 -0.02125 2.08983 32 -0.02369 2.35114 33 -0.02590 2.61245 34 -0.02789 2.87377 35 -0.02966 3.13509 36 -0.03123 3.39641 37 -0.03261 3.65773 38 -0.03382 3.91904 39 -0.03487 4.18035 40 -0.03579 4.44165 41 -0.03657 4.70295 42 -0.03725 4.96425 43 -0.03783 5.22556 44 -0.03832 5.48686 45 -0.03874 5.74816 46 -0.03910 6.00947 47 -0.03941 6.27077 48 -0.03967 6.53206 49 -0.03989 6.79334 50 -0.04008 7.05461 51 -0.04024 7.31585 52 -0.04037 7.57706 53 -0.04049 7.83823 54 -0.04060 8.09936 55 -0.04069 8.36048 56 -0.04078 8.62160 57 -0.04086 8.88277 58 -0.04094 9.14398 59 -0.04102 9.40522 60 -0.04109 9.66644 61 -0.04116 9.92760 62 -0.04123 10.18868 63 -0.04129 10.44969 64 -0.04135 10.71070 65 -0.04140 10.97174 66 -0.04144 11.23285 67 -0.04148 11.49401 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245860 -0.773448 -0.092474 2 1 0 1.501935 -1.130138 -1.109392 3 1 0 2.046179 -1.148374 0.571901 4 6 0 1.249567 0.767453 -0.092363 5 1 0 2.051698 1.138428 0.572045 6 1 0 1.507329 1.123053 -1.109236 7 6 0 -1.260242 -0.665863 -0.256934 8 6 0 -1.257021 0.671971 -0.256821 9 1 0 -2.071745 -1.261359 -0.659761 10 1 0 -2.065646 1.271437 -0.659545 11 6 0 -0.093617 -1.408298 0.326577 12 1 0 -0.109530 -2.474222 0.031415 13 1 0 -0.180390 -1.395161 1.434353 14 6 0 -0.086831 1.408677 0.326813 15 1 0 -0.097611 2.474717 0.031838 16 1 0 -0.173657 1.395764 1.434587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107666 0.000000 3 H 1.105656 1.767281 0.000000 4 C 1.540906 2.167692 2.178585 0.000000 5 H 2.178585 2.876779 2.286809 1.105656 0.000000 6 H 2.167692 2.253197 2.876798 1.107666 1.767281 7 C 2.513796 2.927774 3.442704 2.894930 3.861557 8 C 2.894936 3.403867 3.861549 2.513791 3.442705 9 H 3.400937 3.604245 4.299658 3.933082 4.927383 10 H 3.933089 4.324067 4.927377 3.400931 4.299654 11 C 1.540401 2.164525 2.169440 2.591051 3.338929 12 H 2.178316 2.388477 2.587872 3.517233 4.244341 13 H 2.179889 3.061224 2.400487 3.008744 3.484949 14 C 2.591049 3.321512 3.338908 1.540401 2.169441 15 H 3.517235 4.105597 4.244325 2.178317 2.587860 16 H 3.008725 3.957223 3.484901 2.179889 2.400500 6 7 8 9 10 6 H 0.000000 7 C 3.403835 0.000000 8 C 2.927749 1.337838 0.000000 9 H 4.324028 1.084168 2.136329 0.000000 10 H 3.604218 2.136329 1.084168 2.532803 0.000000 11 C 3.321495 1.500903 2.453850 2.215275 3.470203 12 H 4.105571 2.162741 3.361301 2.408122 4.281796 13 H 3.957227 2.135043 2.879624 2.824967 3.879348 14 C 2.164524 2.453849 1.500903 3.470203 2.215276 15 H 2.388488 3.361301 2.162741 4.281796 2.408123 16 H 3.061229 2.879621 2.135044 3.879347 2.824973 11 12 13 14 15 11 C 0.000000 12 H 1.106150 0.000000 13 H 1.111246 1.771335 0.000000 14 C 2.816983 3.894186 3.016108 0.000000 15 H 3.894187 4.948954 4.117021 1.106150 0.000000 16 H 3.016100 4.117013 2.790934 1.111246 1.771335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174266 4.6014116 2.5921862 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35589 0.24438 -0.38425 -0.19743 0.34967 2 1PX -0.07833 -0.07949 -0.06927 -0.16533 0.06334 3 1PY 0.04914 -0.14693 -0.07131 -0.14363 -0.18706 4 1PZ 0.01559 0.02282 0.00124 0.08365 -0.00162 5 2 H 1S 0.14180 0.11491 -0.17177 -0.12883 0.20129 6 3 H 1S 0.13508 0.11458 -0.18902 -0.10170 0.22194 7 4 C 1S 0.35589 -0.24437 -0.38426 -0.19743 -0.34967 8 1PX -0.07856 0.07878 -0.06892 -0.16464 -0.06423 9 1PY -0.04877 -0.14731 0.07164 0.14441 -0.18676 10 1PZ 0.01558 -0.02284 0.00125 0.08368 0.00159 11 5 H 1S 0.13508 -0.11458 -0.18902 -0.10170 -0.22194 12 6 H 1S 0.14180 -0.11490 -0.17177 -0.12883 -0.20129 13 7 C 1S 0.35198 0.19885 0.43290 -0.20302 -0.28106 14 1PX 0.09338 0.07579 -0.05004 0.15821 0.01511 15 1PY 0.07237 -0.15568 0.13548 -0.20241 0.20578 16 1PZ 0.03699 0.03536 -0.00273 0.10972 -0.01188 17 8 C 1S 0.35198 -0.19886 0.43290 -0.20301 0.28106 18 1PX 0.09303 -0.07654 -0.05069 0.15919 -0.01412 19 1PY -0.07283 -0.15530 -0.13524 0.20162 0.20584 20 1PZ 0.03697 -0.03539 -0.00276 0.10975 0.01191 21 9 H 1S 0.10902 0.10030 0.18291 -0.11904 -0.20160 22 10 H 1S 0.10902 -0.10031 0.18291 -0.11904 0.20160 23 11 C 1S 0.35652 0.46408 0.01509 0.36624 -0.07449 24 1PX 0.00848 0.01069 -0.18555 -0.01994 0.27861 25 1PY 0.09303 -0.02259 0.02463 -0.11223 0.00683 26 1PZ -0.03799 -0.02505 -0.01396 0.08536 0.00549 27 12 H 1S 0.12727 0.22556 -0.00184 0.21340 -0.04060 28 13 H 1S 0.14702 0.19283 0.00660 0.21387 -0.04129 29 14 C 1S 0.35652 -0.46408 0.01507 0.36624 0.07449 30 1PX 0.00804 -0.01079 -0.18567 -0.01940 -0.27857 31 1PY -0.09306 -0.02254 -0.02373 0.11231 0.00817 32 1PZ -0.03801 0.02505 -0.01396 0.08538 -0.00549 33 15 H 1S 0.12727 -0.22556 -0.00185 0.21340 0.04059 34 16 H 1S 0.14702 -0.19283 0.00659 0.21387 0.04129 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 1 1 C 1S -0.18363 -0.00145 0.00454 0.00972 0.05822 2 1PX -0.11464 0.17261 0.18664 -0.26032 0.12532 3 1PY 0.07781 -0.17139 0.01396 -0.27317 -0.00059 4 1PZ 0.10544 -0.08859 0.39477 0.15638 0.23177 5 2 H 1S -0.18170 0.11952 -0.21751 -0.07971 -0.10630 6 3 H 1S -0.11644 0.08698 0.25446 0.00346 0.20463 7 4 C 1S 0.18362 -0.00145 0.00455 0.00972 -0.05822 8 1PX 0.11501 0.17343 0.18658 -0.25900 -0.12533 9 1PY 0.07728 0.17057 -0.01491 0.27439 0.00003 10 1PZ -0.10545 -0.08856 0.39476 0.15642 -0.23176 11 5 H 1S 0.11643 0.08698 0.25446 0.00345 -0.20463 12 6 H 1S 0.18172 0.11951 -0.21750 -0.07970 0.10630 13 7 C 1S -0.26397 0.02291 0.01218 -0.01786 0.08352 14 1PX 0.11260 -0.28180 -0.19920 -0.06528 -0.08010 15 1PY 0.17566 -0.23188 0.07919 0.26586 -0.03427 16 1PZ 0.08833 -0.16096 0.05655 -0.23156 0.03710 17 8 C 1S 0.26397 0.02290 0.01219 -0.01787 -0.08352 18 1PX -0.11175 -0.28067 -0.19958 -0.06655 0.07994 19 1PY 0.17623 0.23326 -0.07824 -0.26551 -0.03461 20 1PZ -0.08831 -0.16092 0.05653 -0.23160 -0.03711 21 9 H 1S -0.27115 0.27260 0.06115 -0.02149 0.09589 22 10 H 1S 0.27116 0.27259 0.06116 -0.02150 -0.09588 23 11 C 1S 0.21329 0.02539 -0.02004 0.01692 -0.03641 24 1PX 0.05037 -0.00585 0.04122 0.40731 -0.02933 25 1PY -0.12536 -0.33805 -0.00869 -0.03577 0.26057 26 1PZ 0.23120 -0.05997 0.31254 -0.12498 0.36848 27 12 H 1S 0.13822 0.24063 -0.06027 0.05353 -0.28275 28 13 H 1S 0.24195 -0.02756 0.20133 -0.10677 0.25115 29 14 C 1S -0.21328 0.02540 -0.02005 0.01692 0.03641 30 1PX -0.05098 -0.00422 0.04126 0.40748 0.03057 31 1PY -0.12506 0.33809 0.00843 0.03384 0.26048 32 1PZ -0.23124 -0.05990 0.31252 -0.12499 -0.36845 33 15 H 1S -0.13821 0.24063 -0.06027 0.05353 0.28274 34 16 H 1S -0.24196 -0.02755 0.20132 -0.10678 -0.25115 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S 0.07519 0.04093 0.02755 0.00121 -0.01904 2 1PX -0.24842 -0.27214 -0.18868 -0.26557 -0.03179 3 1PY 0.31195 0.00602 0.10430 -0.02703 -0.44076 4 1PZ 0.17302 -0.06784 -0.26516 0.33413 -0.03057 5 2 H 1S -0.19772 0.01869 0.14702 -0.29471 0.12500 6 3 H 1S -0.09815 -0.16357 -0.24597 0.01476 0.08075 7 4 C 1S 0.07520 -0.04092 0.02755 -0.00121 -0.01904 8 1PX -0.24991 0.27216 -0.18918 0.26544 -0.02970 9 1PY -0.31077 0.00469 -0.10335 -0.02821 0.44092 10 1PZ 0.17299 0.06783 -0.26519 -0.33414 -0.03046 11 5 H 1S -0.09814 0.16356 -0.24598 -0.01474 0.08075 12 6 H 1S -0.19772 -0.01869 0.14703 0.29472 0.12496 13 7 C 1S -0.02799 0.03610 -0.06305 0.01218 0.01181 14 1PX -0.09511 0.27053 -0.28938 -0.14178 -0.02416 15 1PY -0.35769 0.00352 0.10452 -0.00097 -0.26169 16 1PZ -0.15533 0.10619 0.02430 -0.13886 0.08517 17 8 C 1S -0.02798 -0.03610 -0.06305 -0.01217 0.01181 18 1PX -0.09339 -0.27051 -0.28987 0.14178 -0.02292 19 1PY 0.35818 0.00484 -0.10313 -0.00165 0.26179 20 1PZ -0.15527 -0.10619 0.02428 0.13887 0.08520 21 9 H 1S 0.23251 -0.17442 0.07760 0.14594 0.12189 22 10 H 1S 0.23252 0.17442 0.07759 -0.14593 0.12191 23 11 C 1S 0.01269 0.09695 0.00566 0.02406 -0.00267 24 1PX 0.05638 0.00346 0.15470 0.35659 0.02916 25 1PY 0.13271 0.43090 -0.00048 0.02525 0.32980 26 1PZ -0.10032 -0.13781 0.32565 -0.15126 0.03812 27 12 H 1S -0.06903 -0.24445 -0.06384 0.02176 -0.27853 28 13 H 1S -0.07009 -0.04985 0.24698 -0.13214 0.03613 29 14 C 1S 0.01268 -0.09695 0.00566 -0.02406 -0.00267 30 1PX 0.05574 -0.00138 0.15470 -0.35646 0.02761 31 1PY -0.13298 0.43089 -0.00032 0.02691 -0.32995 32 1PZ -0.10032 0.13788 0.32564 0.15127 0.03805 33 15 H 1S -0.06905 0.24446 -0.06383 -0.02179 -0.27853 34 16 H 1S -0.07008 0.04985 0.24698 0.13214 0.03612 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S -0.01008 0.05134 0.03904 -0.11937 0.14094 2 1PX 0.22246 -0.10733 -0.08180 0.35354 0.08831 3 1PY 0.01250 -0.00418 -0.05135 0.10505 0.59299 4 1PZ 0.29160 0.05252 0.02594 -0.10176 -0.02624 5 2 H 1S -0.19634 -0.03913 -0.00748 -0.07807 0.05610 6 3 H 1S 0.28393 -0.01325 -0.01971 -0.11473 0.06946 7 4 C 1S 0.01008 0.05134 -0.03904 -0.11936 -0.14094 8 1PX -0.22240 -0.10731 0.08155 0.35303 -0.08545 9 1PY 0.01362 0.00469 -0.05174 -0.10675 0.59340 10 1PZ -0.29160 0.05252 -0.02595 -0.10179 0.02633 11 5 H 1S -0.28392 -0.01325 0.01971 -0.11473 -0.06946 12 6 H 1S 0.19635 -0.03913 0.00748 -0.07806 -0.05610 13 7 C 1S 0.01727 0.00423 0.00510 0.08127 -0.04960 14 1PX 0.25264 -0.27541 -0.30153 0.18723 -0.09276 15 1PY -0.02456 0.01150 -0.00104 -0.07967 0.13172 16 1PZ 0.10610 0.57384 0.61884 0.12275 0.01350 17 8 C 1S -0.01727 0.00423 -0.00510 0.08127 0.04959 18 1PX -0.25275 -0.27546 0.30152 0.18761 0.09338 19 1PY -0.02332 -0.01027 -0.00238 0.07874 0.13127 20 1PZ -0.10611 0.57384 -0.61884 0.12276 -0.01348 21 9 H 1S -0.18564 -0.01111 -0.00557 0.12867 0.07294 22 10 H 1S 0.18564 -0.01111 0.00557 0.12867 -0.07293 23 11 C 1S 0.01472 -0.00828 -0.01486 0.06264 0.08391 24 1PX -0.22609 0.05809 -0.01426 0.48273 0.06055 25 1PY -0.01045 -0.04317 -0.01605 0.05591 0.18841 26 1PZ -0.22530 -0.17587 -0.00437 -0.01377 -0.07964 27 12 H 1S 0.07098 0.07936 0.03231 0.01479 0.15956 28 13 H 1S -0.16844 -0.18278 -0.11109 0.00160 0.01132 29 14 C 1S -0.01472 -0.00828 0.01486 0.06265 -0.08391 30 1PX 0.22604 0.05830 0.01419 0.48245 -0.05963 31 1PY -0.01157 0.04292 -0.01612 -0.05823 0.18868 32 1PZ 0.22529 -0.17586 0.00436 -0.01379 0.07966 33 15 H 1S -0.07097 0.07936 -0.03231 0.01479 -0.15956 34 16 H 1S 0.16844 -0.18278 0.11109 0.00160 -0.01131 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S -0.09760 0.15065 -0.24573 -0.02957 -0.03741 2 1PX 0.19451 -0.31513 0.25086 0.14343 0.05139 3 1PY 0.05587 -0.05617 -0.23967 0.00020 -0.11075 4 1PZ -0.12530 0.08173 -0.13977 0.34572 0.16138 5 2 H 1S -0.10131 0.00830 -0.09346 0.34285 0.14267 6 3 H 1S 0.04915 0.06400 0.02718 -0.31429 -0.14993 7 4 C 1S -0.09759 -0.15065 0.24573 -0.02957 0.03741 8 1PX 0.19423 0.31485 -0.25201 0.14344 -0.05193 9 1PY -0.05680 -0.05767 -0.23848 -0.00094 -0.11048 10 1PZ -0.12532 -0.08174 0.13975 0.34571 -0.16142 11 5 H 1S 0.04915 -0.06400 -0.02719 -0.31428 0.14995 12 6 H 1S -0.10131 -0.00831 0.09347 0.34284 -0.14269 13 7 C 1S -0.16967 -0.15897 -0.07286 -0.05301 0.12198 14 1PX -0.30514 -0.18920 -0.14434 -0.04914 0.10444 15 1PY 0.12863 0.20863 0.28910 0.03425 0.18668 16 1PZ -0.11967 -0.15633 -0.00554 -0.04048 -0.02551 17 8 C 1S -0.16967 0.15897 0.07286 -0.05301 -0.12198 18 1PX -0.30576 0.19021 0.14573 -0.04930 -0.10354 19 1PY -0.12714 0.20769 0.28840 -0.03400 0.18717 20 1PZ -0.11969 0.15636 0.00559 -0.04048 0.02554 21 9 H 1S -0.08685 0.05797 0.13655 0.00811 0.06937 22 10 H 1S -0.08684 -0.05797 -0.13655 0.00811 -0.06936 23 11 C 1S 0.24758 -0.01284 0.17483 0.05656 -0.03180 24 1PX -0.06572 -0.47798 0.02279 -0.04996 -0.01245 25 1PY 0.30844 0.02706 0.25114 0.20292 0.21229 26 1PZ -0.28996 -0.03733 -0.23016 0.11569 0.31564 27 12 H 1S 0.03447 0.02422 0.03968 0.19703 0.32337 28 13 H 1S 0.12173 0.01636 0.11461 -0.18853 -0.31351 29 14 C 1S 0.24758 0.01284 -0.17483 0.05656 0.03180 30 1PX -0.06721 0.47810 -0.02158 -0.05093 0.01348 31 1PY -0.30807 0.02475 0.25120 -0.20269 0.21228 32 1PZ -0.29001 0.03732 0.23020 0.11564 -0.31560 33 15 H 1S 0.03448 -0.02422 -0.03968 0.19702 -0.32336 34 16 H 1S 0.12173 -0.01636 -0.11461 -0.18851 0.31350 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.08419 0.01209 -0.12700 -0.06977 0.09008 2 1PX -0.11270 -0.16167 -0.07950 -0.13375 0.06630 3 1PY 0.02631 -0.01129 0.05917 0.00879 -0.04077 4 1PZ -0.18734 -0.22875 0.13620 -0.31884 -0.00119 5 2 H 1S -0.08945 -0.18572 0.21102 -0.19240 -0.07001 6 3 H 1S 0.26002 0.21539 0.06023 0.31383 -0.09399 7 4 C 1S -0.08419 -0.01209 -0.12710 0.06959 0.09007 8 1PX -0.11283 0.16162 -0.07997 0.13368 0.06649 9 1PY -0.02573 -0.01210 -0.05882 0.00802 0.04045 10 1PZ -0.18734 0.22874 0.13573 0.31904 -0.00120 11 5 H 1S 0.26002 -0.21539 0.06069 -0.31374 -0.09398 12 6 H 1S -0.08945 0.18571 0.21074 0.19271 -0.07001 13 7 C 1S -0.13009 0.38975 -0.15775 -0.21319 -0.24549 14 1PX 0.09006 -0.01107 0.14213 0.15382 0.10008 15 1PY 0.08588 0.19912 0.12298 -0.08893 0.22389 16 1PZ 0.02706 -0.00805 0.09388 0.04786 0.04304 17 8 C 1S -0.13008 -0.38975 -0.15807 0.21295 -0.24549 18 1PX 0.08966 0.01202 0.14176 -0.15404 0.09900 19 1PY -0.08632 0.19906 -0.12355 -0.08837 -0.22437 20 1PZ 0.02704 0.00808 0.09392 -0.04773 0.04300 21 9 H 1S 0.21976 -0.20577 0.29055 0.23035 0.35479 22 10 H 1S 0.21976 0.20577 0.29089 -0.22991 0.35479 23 11 C 1S -0.05709 -0.22872 -0.21878 0.09341 0.27056 24 1PX -0.02555 0.05661 -0.00196 0.00796 -0.12523 25 1PY 0.25299 0.01755 0.00833 0.02225 -0.15053 26 1PZ 0.23390 0.02246 -0.26879 0.20030 0.01967 27 12 H 1S 0.34492 0.17960 0.06449 0.00778 -0.28317 28 13 H 1S -0.21391 0.13309 0.36012 -0.24091 -0.17844 29 14 C 1S -0.05710 0.22873 -0.21863 -0.09373 0.27056 30 1PX -0.02677 -0.05653 -0.00200 -0.00786 -0.12450 31 1PY -0.25291 0.01782 -0.00831 0.02231 0.15113 32 1PZ 0.23388 -0.02245 -0.26850 -0.20069 0.01970 33 15 H 1S 0.34494 -0.17960 0.06450 -0.00768 -0.28317 34 16 H 1S -0.21393 -0.13310 0.35977 0.24143 -0.17845 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S 0.34815 -0.12104 -0.38309 -0.08265 2 1PX 0.11257 -0.09658 -0.14639 -0.11227 3 1PY -0.21259 0.07857 0.03574 -0.04068 4 1PZ -0.03886 0.09935 0.08166 0.09566 5 2 H 1S -0.31101 0.19776 0.34337 0.12343 6 3 H 1S -0.30344 0.09981 0.29161 0.04701 7 4 C 1S 0.34811 0.12114 0.38310 0.08266 8 1PX 0.11356 0.09699 0.14656 0.11207 9 1PY 0.21203 0.07818 0.03505 -0.04120 10 1PZ -0.03881 -0.09935 -0.08166 -0.09567 11 5 H 1S -0.30340 -0.09989 -0.29162 -0.04702 12 6 H 1S -0.31095 -0.19785 -0.34338 -0.12343 13 7 C 1S -0.03544 0.16298 0.00521 -0.17669 14 1PX 0.04726 0.21004 -0.18191 0.22315 15 1PY 0.02363 0.37507 -0.14555 -0.10968 16 1PZ 0.01287 0.11409 -0.07812 0.13370 17 8 C 1S -0.03540 -0.16299 -0.00522 0.17669 18 1PX 0.04720 -0.20822 0.18121 -0.22367 19 1PY -0.02396 0.37610 -0.14644 -0.10859 20 1PZ 0.01289 -0.11402 0.07810 -0.13372 21 9 H 1S 0.06369 0.23284 -0.20701 0.23634 22 10 H 1S 0.06375 -0.23283 0.20701 -0.23634 23 11 C 1S -0.21029 0.06321 0.07376 -0.33549 24 1PX -0.09977 0.04123 0.03980 0.03205 25 1PY 0.09000 -0.25402 0.08783 0.10836 26 1PZ -0.02782 -0.03378 -0.00109 -0.12358 27 12 H 1S 0.19392 -0.24670 0.01514 0.23773 28 13 H 1S 0.14750 -0.00531 -0.05183 0.29736 29 14 C 1S 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0.00339 -0.00151 0.00837 26 27 28 29 30 26 1PZ 1.11367 27 12 H 1S -0.25737 0.87140 28 13 H 1S 0.83943 0.01864 0.85909 29 14 C 1S 0.01197 0.01047 0.00339 1.08200 30 1PX -0.00032 0.00112 -0.00155 0.00315 0.98656 31 1PY -0.01693 -0.00518 -0.00837 0.04081 -0.00075 32 1PZ -0.01645 -0.00256 0.00648 0.02617 -0.00594 33 15 H 1S -0.00256 0.00404 -0.00117 0.51185 -0.00610 34 16 H 1S 0.00648 -0.00117 0.02379 0.50153 -0.05700 31 32 33 34 31 1PY 1.07267 32 1PZ -0.04408 1.11365 33 15 H 1S 0.80250 -0.25723 0.87140 34 16 H 1S -0.03792 0.83942 0.01864 0.85909 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08738 2 1PX 0.00000 1.02752 3 1PY 0.00000 0.00000 0.99671 4 1PZ 0.00000 0.00000 0.00000 1.13192 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87163 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87775 7 4 C 1S 0.00000 1.08738 8 1PX 0.00000 0.00000 1.02780 9 1PY 0.00000 0.00000 0.00000 0.99643 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.13192 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87775 12 6 H 1S 0.00000 0.87163 13 7 C 1S 0.00000 0.00000 1.11073 14 1PX 0.00000 0.00000 0.00000 1.02201 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00398 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01959 17 8 C 1S 0.00000 1.11073 18 1PX 0.00000 0.00000 1.02171 19 1PY 0.00000 0.00000 0.00000 1.00429 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01958 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86539 22 10 H 1S 0.00000 0.86539 23 11 C 1S 0.00000 0.00000 1.08200 24 1PX 0.00000 0.00000 0.00000 0.98657 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07265 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11367 27 12 H 1S 0.00000 0.87140 28 13 H 1S 0.00000 0.00000 0.85909 29 14 C 1S 0.00000 0.00000 0.00000 1.08200 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98656 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.07267 32 1PZ 0.00000 1.11365 33 15 H 1S 0.00000 0.00000 0.87140 34 16 H 1S 0.00000 0.00000 0.00000 0.85909 Gross orbital populations: 1 1 1 C 1S 1.08738 2 1PX 1.02752 3 1PY 0.99671 4 1PZ 1.13192 5 2 H 1S 0.87163 6 3 H 1S 0.87775 7 4 C 1S 1.08738 8 1PX 1.02780 9 1PY 0.99643 10 1PZ 1.13192 11 5 H 1S 0.87775 12 6 H 1S 0.87163 13 7 C 1S 1.11073 14 1PX 1.02201 15 1PY 1.00398 16 1PZ 1.01959 17 8 C 1S 1.11073 18 1PX 1.02171 19 1PY 1.00429 20 1PZ 1.01958 21 9 H 1S 0.86539 22 10 H 1S 0.86539 23 11 C 1S 1.08200 24 1PX 0.98657 25 1PY 1.07265 26 1PZ 1.11367 27 12 H 1S 0.87140 28 13 H 1S 0.85909 29 14 C 1S 1.08200 30 1PX 0.98656 31 1PY 1.07267 32 1PZ 1.11365 33 15 H 1S 0.87140 34 16 H 1S 0.85909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871628 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877754 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877755 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871628 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156309 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156309 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865392 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859088 0.000000 0.000000 0.000000 14 C 0.000000 4.254887 0.000000 0.000000 15 H 0.000000 0.000000 0.871403 0.000000 16 H 0.000000 0.000000 0.000000 0.859088 Mulliken charges: 1 1 C -0.243538 2 H 0.128372 3 H 0.122246 4 C -0.243538 5 H 0.122245 6 H 0.128372 7 C -0.156309 8 C -0.156309 9 H 0.134608 10 H 0.134608 11 C -0.254887 12 H 0.128597 13 H 0.140912 14 C -0.254887 15 H 0.128597 16 H 0.140912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007079 4 C 0.007080 7 C -0.021701 8 C -0.021701 11 C 0.014622 14 C 0.014622 APT charges: 1 1 C -0.243538 2 H 0.128372 3 H 0.122246 4 C -0.243538 5 H 0.122245 6 H 0.128372 7 C -0.156309 8 C -0.156309 9 H 0.134608 10 H 0.134608 11 C -0.254887 12 H 0.128597 13 H 0.140912 14 C -0.254887 15 H 0.128597 16 H 0.140912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007079 4 C 0.007080 7 C -0.021701 8 C -0.021701 11 C 0.014622 14 C 0.014622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0011 Z= 0.2494 Tot= 0.5167 N-N= 1.465308787993D+02 E-N=-2.511308496733D+02 KE=-2.116453096119D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075088 -1.102319 2 O -0.946655 -0.975138 3 O -0.944850 -0.963531 4 O -0.796566 -0.808407 5 O -0.757999 -0.774284 6 O -0.625959 -0.661276 7 O -0.616352 -0.613077 8 O -0.592565 -0.598003 9 O -0.512983 -0.471816 10 O -0.497597 -0.525332 11 O -0.495993 -0.488777 12 O -0.471815 -0.475544 13 O -0.469792 -0.482088 14 O -0.420440 -0.429125 15 O -0.416470 -0.418816 16 O -0.395576 -0.424550 17 O -0.348247 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167643 23 V 0.186960 -0.185791 24 V 0.202050 -0.242542 25 V 0.211699 -0.222166 26 V 0.213573 -0.235152 27 V 0.229042 -0.223178 28 V 0.232566 -0.228069 29 V 0.232697 -0.216051 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176964 33 V 0.242182 -0.231106 34 V 0.247332 -0.211739 Total kinetic energy from orbitals=-2.116453096119D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.038 41.015 2.546 -0.004 21.043 This type of calculation cannot be archived. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 3 minutes 49.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 20:03:18 2017.